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 1i1j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPMPKLADRK LcADQEcSHP ISMAVALQDY MAPDcRFLTI HRGQVVYVFS DATA SEQUENCE KLKGRGRLFW GGSVQGDYYG DLAARLGYFP SSIVREDQTL KPGKVDVKTD DATA SEQUENCE KWDFYc 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 P HA 0.515 nan 4.420 nan 0.000 0.269 2 P C -0.337 176.952 177.300 -0.018 0.000 1.217 2 P CA -0.318 62.777 63.100 -0.009 0.000 0.783 2 P CB 0.400 32.097 31.700 -0.004 0.000 0.898 3 M N 3.036 122.623 119.600 -0.021 0.000 2.307 3 M HA 0.179 4.663 4.480 0.007 0.000 0.346 3 M C -2.149 174.115 176.300 -0.060 0.000 1.552 3 M CA -1.426 53.850 55.300 -0.040 0.000 1.116 3 M CB -0.543 32.034 32.600 -0.039 0.000 1.889 3 M HN 0.164 nan 8.290 nan 0.000 0.460 4 P HA 0.131 nan 4.420 nan 0.000 0.268 4 P C -1.057 176.124 177.300 -0.198 0.000 1.205 4 P CA -0.106 62.931 63.100 -0.104 0.000 0.771 4 P CB 0.282 31.924 31.700 -0.097 0.000 0.858 5 K N 1.343 121.619 120.400 -0.206 0.000 2.469 5 K HA 0.023 4.348 4.320 0.007 0.000 0.274 5 K C 1.326 177.507 176.600 -0.698 0.000 0.983 5 K CA -0.150 55.868 56.287 -0.449 0.000 0.974 5 K CB 0.159 32.553 32.500 -0.177 0.000 0.913 5 K HN 0.405 nan 8.250 nan 0.000 0.493 6 L N 1.117 121.495 121.223 -1.407 0.000 2.201 6 L HA -0.098 4.247 4.340 0.007 0.000 0.212 6 L C 0.771 177.318 176.870 -0.539 0.000 1.105 6 L CA 0.747 55.027 54.840 -0.934 0.000 0.775 6 L CB -0.099 41.302 42.059 -1.097 0.000 0.913 6 L HN 0.755 nan 8.230 nan 0.000 0.440 7 A N -1.855 120.692 122.820 -0.455 0.000 2.610 7 A HA 0.349 4.674 4.320 0.007 0.000 0.291 7 A C -0.547 177.054 177.584 0.028 0.000 1.086 7 A CA -0.628 51.347 52.037 -0.104 0.000 0.677 7 A CB 0.937 19.945 19.000 0.014 0.000 1.278 7 A HN -0.072 nan 8.150 nan 0.000 0.414 8 D N 0.040 120.464 120.400 0.040 0.000 2.301 8 D HA 0.131 4.775 4.640 0.007 0.000 0.206 8 D C 0.362 176.715 176.300 0.089 0.000 0.979 8 D CA 1.064 55.103 54.000 0.066 0.000 0.874 8 D CB 0.344 41.165 40.800 0.035 0.000 0.968 8 D HN 0.497 nan 8.370 nan 0.000 0.510 9 R N 0.030 120.582 120.500 0.087 0.000 2.836 9 R HA 0.554 4.898 4.340 0.007 0.000 0.269 9 R C -0.383 175.979 176.300 0.103 0.000 1.010 9 R CA -0.775 55.376 56.100 0.084 0.000 0.930 9 R CB 2.651 32.987 30.300 0.060 0.000 1.218 9 R HN -0.109 nan 8.270 nan 0.000 0.473 10 K N 0.676 121.133 120.400 0.094 0.000 2.533 10 K HA 0.499 4.823 4.320 0.007 0.000 0.272 10 K C -1.291 175.349 176.600 0.068 0.000 0.985 10 K CA -0.924 55.425 56.287 0.103 0.000 0.876 10 K CB 1.575 34.156 32.500 0.134 0.000 1.452 10 K HN 0.297 nan 8.250 nan 0.000 0.439 11 L N 1.523 122.776 121.223 0.049 0.000 2.307 11 L HA 0.543 4.887 4.340 0.007 0.000 0.284 11 L C -0.754 176.118 176.870 0.003 0.000 1.023 11 L CA -0.780 54.068 54.840 0.013 0.000 0.810 11 L CB 1.586 43.635 42.059 -0.015 0.000 1.231 11 L HN 0.730 nan 8.230 nan 0.000 0.423 12 c N 0.764 119.371 118.600 0.013 0.000 3.108 12 c HA 0.594 5.169 4.570 0.007 0.000 0.321 12 c C 1.375 175.472 174.090 0.013 0.000 1.357 12 c CA -0.491 55.853 56.329 0.026 0.000 1.562 12 c CB 1.798 44.347 42.510 0.065 0.000 2.003 12 c HN 0.918 nan 8.230 nan 0.000 0.460 13 A N 0.158 122.997 122.820 0.032 0.000 2.123 13 A HA 0.200 4.524 4.320 0.007 0.000 0.214 13 A C 0.412 178.028 177.584 0.053 0.000 1.152 13 A CA 1.316 53.367 52.037 0.022 0.000 0.728 13 A CB -0.263 18.758 19.000 0.035 0.000 0.814 13 A HN 0.968 nan 8.150 nan 0.000 0.464 14 D N -3.595 116.860 120.400 0.092 0.000 2.653 14 D HA 0.065 4.710 4.640 0.007 0.000 0.258 14 D C -0.322 176.025 176.300 0.078 0.000 1.252 14 D CA -0.570 53.491 54.000 0.101 0.000 0.777 14 D CB 0.221 41.147 40.800 0.210 0.000 1.339 14 D HN -0.143 nan 8.370 nan 0.000 0.422 15 Q N -0.409 119.425 119.800 0.058 0.000 2.197 15 Q HA -0.189 4.155 4.340 0.007 0.000 0.207 15 Q C 1.886 177.907 176.000 0.035 0.000 0.984 15 Q CA 2.748 58.574 55.803 0.039 0.000 0.869 15 Q CB -0.478 28.276 28.738 0.026 0.000 0.906 15 Q HN 0.841 nan 8.270 nan 0.000 0.426 16 E N -0.559 119.663 120.200 0.038 0.000 2.478 16 E HA 0.066 4.420 4.350 0.007 0.000 0.194 16 E C 1.100 177.722 176.600 0.037 0.000 1.045 16 E CA 0.625 57.035 56.400 0.017 0.000 0.868 16 E CB -0.896 28.800 29.700 -0.007 0.000 0.885 16 E HN 0.478 nan 8.360 nan 0.000 0.505 17 c N 0.636 119.283 118.600 0.079 0.000 4.365 17 c HA -0.178 4.397 4.570 0.007 0.000 0.299 17 c C 2.246 176.440 174.090 0.174 0.000 1.409 17 c CA 0.929 57.337 56.329 0.131 0.000 2.007 17 c CB -3.109 39.469 42.510 0.115 0.000 1.264 17 c HN 0.856 nan 8.230 nan 0.000 0.777 18 S N -1.967 113.799 115.700 0.111 0.000 2.503 18 S HA 0.082 4.556 4.470 0.007 0.000 0.215 18 S C 0.387 175.056 174.600 0.114 0.000 1.003 18 S CA 0.255 58.482 58.200 0.046 0.000 0.910 18 S CB 0.141 63.261 63.200 -0.132 0.000 0.790 18 S HN 0.804 nan 8.310 nan 0.000 0.514 19 H N 3.113 122.306 119.070 0.205 0.000 2.463 19 H HA 0.457 5.017 4.556 0.007 0.000 0.332 19 H C -2.724 172.548 175.328 -0.094 0.000 1.127 19 H CA -1.859 54.248 56.048 0.098 0.000 1.238 19 H CB 1.220 30.995 29.762 0.021 0.000 1.478 19 H HN 0.275 nan 8.280 nan 0.000 0.499 20 P HA 0.093 nan 4.420 nan 0.000 0.275 20 P C 0.815 177.940 177.300 -0.293 0.000 1.227 20 P CA -0.105 62.531 63.100 -0.774 0.000 0.781 20 P CB 1.377 32.639 31.700 -0.731 0.000 0.906 21 I N 0.750 121.154 120.570 -0.276 0.000 2.277 21 I HA -0.102 4.072 4.170 0.007 0.000 0.243 21 I C 1.298 177.315 176.117 -0.167 0.000 1.094 21 I CA 1.478 62.667 61.300 -0.185 0.000 1.393 21 I CB -0.159 37.712 38.000 -0.215 0.000 1.078 21 I HN 0.500 nan 8.210 nan 0.000 0.417 22 S N -0.483 115.107 115.700 -0.184 0.000 2.596 22 S HA 0.483 4.958 4.470 0.007 0.000 0.270 22 S C -0.794 173.671 174.600 -0.224 0.000 1.155 22 S CA -0.939 57.168 58.200 -0.156 0.000 0.827 22 S CB 2.320 65.440 63.200 -0.133 0.000 1.130 22 S HN 0.023 nan 8.310 nan 0.000 0.467 23 M N 2.171 121.598 119.600 -0.290 0.000 2.268 23 M HA 0.757 5.241 4.480 0.007 0.000 0.344 23 M C -0.840 175.305 176.300 -0.259 0.000 1.106 23 M CA -0.344 54.632 55.300 -0.540 0.000 1.010 23 M CB 0.937 33.184 32.600 -0.589 0.000 1.649 23 M HN 1.166 nan 8.290 nan 0.000 0.443 24 A N 4.624 127.312 122.820 -0.221 0.000 2.515 24 A HA 0.832 5.156 4.320 0.007 0.000 0.296 24 A C -1.573 175.962 177.584 -0.081 0.000 1.094 24 A CA -0.638 51.359 52.037 -0.066 0.000 0.718 24 A CB 1.808 20.852 19.000 0.074 0.000 1.307 24 A HN 0.591 nan 8.150 nan 0.000 0.408 25 V N 0.966 120.856 119.914 -0.040 0.000 2.495 25 V HA 0.644 4.768 4.120 0.007 0.000 0.298 25 V C 0.684 176.758 176.094 -0.033 0.000 1.031 25 V CA -0.398 61.879 62.300 -0.038 0.000 0.871 25 V CB 1.416 33.225 31.823 -0.023 0.000 0.988 25 V HN 1.323 nan 8.190 nan 0.000 0.432 26 A N 4.577 127.371 122.820 -0.043 0.000 2.450 26 A HA 0.550 4.874 4.320 0.007 0.000 0.255 26 A C 0.683 178.257 177.584 -0.018 0.000 1.096 26 A CA -0.050 51.961 52.037 -0.044 0.000 0.778 26 A CB 0.136 19.106 19.000 -0.050 0.000 1.031 26 A HN 0.918 nan 8.150 nan 0.000 0.494 27 L N 0.582 121.793 121.223 -0.020 0.000 2.556 27 L HA 0.157 4.502 4.340 0.007 0.000 0.226 27 L C 0.489 177.357 176.870 -0.003 0.000 1.089 27 L CA 0.320 55.154 54.840 -0.011 0.000 0.864 27 L CB -0.105 41.943 42.059 -0.019 0.000 1.067 27 L HN 0.615 nan 8.230 nan 0.000 0.477 28 Q N -0.206 119.592 119.800 -0.003 0.000 2.456 28 Q HA 0.332 4.676 4.340 0.007 0.000 0.283 28 Q C -1.354 174.664 176.000 0.030 0.000 1.084 28 Q CA -0.591 55.220 55.803 0.013 0.000 0.801 28 Q CB 2.685 31.426 28.738 0.005 0.000 1.434 28 Q HN -0.024 nan 8.270 nan 0.000 0.419 29 D N 0.928 121.356 120.400 0.046 0.000 2.313 29 D HA 0.327 4.972 4.640 0.007 0.000 0.247 29 D C -0.727 175.626 176.300 0.088 0.000 1.094 29 D CA 0.229 54.249 54.000 0.033 0.000 0.925 29 D CB 1.010 41.840 40.800 0.049 0.000 1.188 29 D HN 0.346 nan 8.370 nan 0.000 0.430 30 Y N 0.974 121.195 120.300 -0.132 0.000 2.323 30 Y HA 0.266 4.820 4.550 0.006 0.000 0.322 30 Y C -1.371 174.468 175.900 -0.102 0.000 1.133 30 Y CA -0.720 57.332 58.100 -0.081 0.000 1.093 30 Y CB 1.210 39.656 38.460 -0.024 0.000 1.203 30 Y HN 0.263 nan 8.280 nan 0.000 0.427 31 M N 5.881 125.162 119.600 -0.532 0.000 2.209 31 M HA 0.727 5.211 4.480 0.007 0.000 0.355 31 M C -0.301 175.631 176.300 -0.614 0.000 1.171 31 M CA -0.673 54.378 55.300 -0.415 0.000 1.069 31 M CB 0.952 33.415 32.600 -0.227 0.000 1.622 31 M HN 0.931 nan 8.290 nan 0.000 0.459 32 A N 6.604 129.251 122.820 -0.289 0.000 2.546 32 A HA 0.282 4.606 4.320 0.007 0.000 0.243 32 A C -2.134 175.387 177.584 -0.106 0.000 1.063 32 A CA -0.929 51.049 52.037 -0.099 0.000 0.757 32 A CB -0.586 18.513 19.000 0.165 0.000 0.991 32 A HN 0.748 nan 8.150 nan 0.000 0.503 33 P HA 0.094 nan 4.420 nan 0.000 0.230 33 P C -0.335 177.013 177.300 0.080 0.000 1.168 33 P CA 1.287 64.341 63.100 -0.077 0.000 0.793 33 P CB 0.185 31.780 31.700 -0.175 0.000 0.851 34 D N -2.947 117.614 120.400 0.268 0.000 2.677 34 D HA 0.025 4.669 4.640 0.007 0.000 0.298 34 D C 0.726 177.171 176.300 0.243 0.000 1.250 34 D CA -0.725 53.410 54.000 0.225 0.000 0.888 34 D CB -0.129 40.793 40.800 0.203 0.000 1.397 34 D HN -0.063 nan 8.370 nan 0.000 0.461 35 c N -0.996 117.677 118.600 0.121 0.000 2.430 35 c HA 0.141 4.716 4.570 0.007 0.000 0.288 35 c C 2.001 176.109 174.090 0.031 0.000 1.448 35 c CA 0.077 56.447 56.329 0.067 0.000 1.784 35 c CB -1.297 41.224 42.510 0.018 0.000 1.776 35 c HN 0.511 nan 8.230 nan 0.000 0.547 36 R N -0.624 119.850 120.500 -0.043 0.000 2.189 36 R HA 0.185 4.529 4.340 0.007 0.000 0.218 36 R C -0.112 176.040 176.300 -0.246 0.000 1.074 36 R CA 0.680 56.645 56.100 -0.225 0.000 0.991 36 R CB -0.114 29.848 30.300 -0.565 0.000 0.883 36 R HN 0.528 nan 8.270 nan 0.000 0.457 37 F N 0.075 120.169 119.950 0.239 0.000 2.440 37 F HA 0.367 4.898 4.527 0.006 0.000 0.328 37 F C 0.418 176.384 175.800 0.276 0.000 1.070 37 F CA -1.022 57.182 58.000 0.340 0.000 1.011 37 F CB 0.822 40.063 39.000 0.402 0.000 1.226 37 F HN -0.244 nan 8.300 nan 0.000 0.491 38 L N 1.355 122.910 121.223 0.554 0.000 2.307 38 L HA 0.385 4.729 4.340 0.007 0.000 0.282 38 L C -0.155 176.922 176.870 0.344 0.000 1.051 38 L CA -0.401 54.657 54.840 0.363 0.000 0.804 38 L CB 1.547 43.804 42.059 0.330 0.000 1.197 38 L HN 0.612 nan 8.230 nan 0.000 0.431 39 T N 4.899 119.557 114.554 0.174 0.000 2.771 39 T HA 0.564 4.918 4.350 0.007 0.000 0.291 39 T C -0.137 174.555 174.700 -0.012 0.000 0.954 39 T CA -0.004 62.130 62.100 0.057 0.000 1.045 39 T CB 0.514 69.386 68.868 0.007 0.000 0.917 39 T HN 0.267 nan 8.240 nan 0.000 0.484 40 I N 2.795 123.305 120.570 -0.100 0.000 2.730 40 I HA 0.432 4.606 4.170 0.007 0.000 0.298 40 I C -0.357 175.542 176.117 -0.363 0.000 1.089 40 I CA -1.015 60.200 61.300 -0.142 0.000 1.041 40 I CB 2.225 40.178 38.000 -0.078 0.000 1.235 40 I HN 0.540 nan 8.210 nan 0.000 0.423 41 H N 3.753 122.838 119.070 0.024 0.000 2.747 41 H HA 0.465 5.025 4.556 0.006 0.000 0.371 41 H C -0.620 174.712 175.328 0.006 0.000 1.161 41 H CA -0.943 55.117 56.048 0.019 0.000 1.167 41 H CB 1.835 31.605 29.762 0.013 0.000 1.732 41 H HN 0.376 nan 8.280 nan 0.000 0.544 42 R N 0.233 120.811 120.500 0.130 0.000 2.523 42 R HA 0.030 4.374 4.340 0.007 0.000 0.281 42 R C 0.979 177.314 176.300 0.057 0.000 0.969 42 R CA 1.418 57.557 56.100 0.066 0.000 1.093 42 R CB -0.008 30.324 30.300 0.053 0.000 0.917 42 R HN 1.066 nan 8.270 nan 0.000 0.408 43 G N 1.745 110.563 108.800 0.029 0.000 2.284 43 G HA2 -0.304 3.661 3.960 0.007 0.000 0.230 43 G HA3 -0.304 3.661 3.960 0.007 0.000 0.230 43 G C 0.174 175.087 174.900 0.021 0.000 1.021 43 G CA -0.221 44.892 45.100 0.022 0.000 0.619 43 G HN 0.592 nan 8.290 nan 0.000 0.510 44 Q N 0.341 120.159 119.800 0.030 0.000 2.395 44 Q HA 0.442 4.787 4.340 0.007 0.000 0.271 44 Q C 0.202 176.201 176.000 -0.002 0.000 1.026 44 Q CA 0.123 55.942 55.803 0.026 0.000 0.900 44 Q CB 1.595 30.358 28.738 0.042 0.000 1.266 44 Q HN 0.242 nan 8.270 nan 0.000 0.430 45 V N 2.741 122.662 119.914 0.012 0.000 2.439 45 V HA 0.278 4.402 4.120 0.007 0.000 0.282 45 V C -0.162 175.936 176.094 0.005 0.000 1.039 45 V CA -0.438 61.858 62.300 -0.008 0.000 0.913 45 V CB 1.595 33.433 31.823 0.026 0.000 0.983 45 V HN 0.460 nan 8.190 nan 0.000 0.460 46 V N 5.125 125.002 119.914 -0.062 0.000 2.487 46 V HA 0.419 4.543 4.120 0.007 0.000 0.298 46 V C -1.109 174.960 176.094 -0.041 0.000 1.028 46 V CA -0.853 61.432 62.300 -0.024 0.000 0.860 46 V CB 1.715 33.424 31.823 -0.190 0.000 0.991 46 V HN 0.710 nan 8.190 nan 0.000 0.427 47 Y N 3.133 123.494 120.300 0.101 0.000 2.367 47 Y HA 0.440 4.993 4.550 0.006 0.000 0.342 47 Y C 0.331 176.320 175.900 0.147 0.000 0.979 47 Y CA -0.444 57.701 58.100 0.075 0.000 1.161 47 Y CB 1.579 40.087 38.460 0.081 0.000 1.155 47 Y HN 0.402 nan 8.280 nan 0.000 0.503 48 V N 5.784 125.767 119.914 0.115 0.000 2.432 48 V HA 0.028 4.153 4.120 0.007 0.000 0.271 48 V C 0.090 176.165 176.094 -0.033 0.000 1.046 48 V CA 0.207 62.612 62.300 0.174 0.000 0.945 48 V CB 0.269 32.136 31.823 0.074 0.000 0.992 48 V HN 0.729 nan 8.190 nan 0.000 0.471 49 F N 1.846 121.850 119.950 0.089 0.000 2.717 49 F HA 0.226 4.758 4.527 0.007 0.000 0.297 49 F C 1.192 176.996 175.800 0.007 0.000 1.113 49 F CA 0.236 58.265 58.000 0.047 0.000 1.319 49 F CB 0.573 39.602 39.000 0.049 0.000 1.097 49 F HN 0.590 nan 8.300 nan 0.000 0.595 50 S N -0.450 115.340 115.700 0.150 0.000 2.550 50 S HA 0.617 5.091 4.470 0.007 0.000 0.270 50 S C -1.175 173.420 174.600 -0.008 0.000 1.145 50 S CA -1.000 57.251 58.200 0.085 0.000 0.852 50 S CB 2.310 65.617 63.200 0.179 0.000 1.119 50 S HN 0.052 nan 8.310 nan 0.000 0.465 51 K N 2.125 122.485 120.400 -0.066 0.000 2.535 51 K HA 0.459 4.783 4.320 0.007 0.000 0.253 51 K C -0.780 175.906 176.600 0.144 0.000 0.953 51 K CA -0.521 55.706 56.287 -0.101 0.000 0.863 51 K CB 1.548 33.783 32.500 -0.442 0.000 1.111 51 K HN 0.567 nan 8.250 nan 0.000 0.431 52 L N 2.795 124.189 121.223 0.285 0.000 2.467 52 L HA 0.205 4.549 4.340 0.007 0.000 0.270 52 L C 0.511 177.485 176.870 0.174 0.000 1.205 52 L CA 0.108 55.082 54.840 0.223 0.000 0.828 52 L CB 0.261 42.454 42.059 0.224 0.000 1.101 52 L HN 0.449 nan 8.230 nan 0.000 0.479 53 K N 0.401 120.876 120.400 0.124 0.000 2.245 53 K HA 0.580 4.904 4.320 0.007 0.000 0.234 53 K C 0.631 177.276 176.600 0.076 0.000 1.021 53 K CA -0.089 56.255 56.287 0.095 0.000 0.898 53 K CB 1.324 33.868 32.500 0.072 0.000 1.163 53 K HN 0.743 nan 8.250 nan 0.000 0.459 54 G N 1.131 109.967 108.800 0.061 0.000 2.660 54 G HA2 -0.405 3.559 3.960 0.007 0.000 0.321 54 G HA3 -0.405 3.559 3.960 0.007 0.000 0.321 54 G C 0.781 175.705 174.900 0.040 0.000 1.246 54 G CA 0.790 45.916 45.100 0.043 0.000 1.000 54 G HN 0.697 nan 8.290 nan 0.000 0.550 55 R N 1.261 121.774 120.500 0.021 0.000 2.237 55 R HA 0.101 4.446 4.340 0.007 0.000 0.219 55 R C 2.454 178.769 176.300 0.025 0.000 1.080 55 R CA 1.090 57.197 56.100 0.012 0.000 0.995 55 R CB -0.281 30.009 30.300 -0.016 0.000 0.875 55 R HN 0.577 nan 8.270 nan 0.000 0.462 56 G N 1.004 109.823 108.800 0.032 0.000 3.502 56 G HA2 -0.052 3.912 3.960 0.007 0.000 0.267 56 G HA3 -0.052 3.912 3.960 0.007 0.000 0.267 56 G C 1.035 176.051 174.900 0.193 0.000 1.090 56 G CA -0.537 44.609 45.100 0.077 0.000 0.795 56 G HN 0.267 nan 8.290 nan 0.000 0.535 57 R N -0.123 120.463 120.500 0.143 0.000 2.285 57 R HA 0.121 4.466 4.340 0.007 0.000 0.213 57 R C 1.382 177.740 176.300 0.097 0.000 1.068 57 R CA 0.433 56.622 56.100 0.147 0.000 1.004 57 R CB -0.439 29.926 30.300 0.108 0.000 0.873 57 R HN 0.359 nan 8.270 nan 0.000 0.467 58 L N 0.075 121.327 121.223 0.049 0.000 2.376 58 L HA 0.099 4.443 4.340 0.007 0.000 0.219 58 L C 0.195 176.746 176.870 -0.532 0.000 1.133 58 L CA 0.568 55.268 54.840 -0.234 0.000 0.816 58 L CB -0.101 41.787 42.059 -0.284 0.000 0.933 58 L HN 0.049 nan 8.230 nan 0.000 0.449 59 F N -1.654 118.258 119.950 -0.064 0.000 2.492 59 F HA 0.404 4.936 4.527 0.008 0.000 0.327 59 F C -0.156 175.732 175.800 0.146 0.000 1.079 59 F CA -0.816 57.144 58.000 -0.067 0.000 0.967 59 F CB 1.318 40.362 39.000 0.073 0.000 1.169 59 F HN -0.205 nan 8.300 nan 0.000 0.472 60 W N 0.783 121.949 121.300 -0.224 0.000 2.719 60 W HA 0.702 5.364 4.660 0.005 0.000 0.352 60 W C -0.023 176.330 176.519 -0.277 0.000 1.085 60 W CA -2.000 55.177 57.345 -0.280 0.000 1.187 60 W CB 1.518 30.720 29.460 -0.431 0.000 1.417 60 W HN 0.597 nan 8.180 nan 0.000 0.557 61 G N 0.029 108.959 108.800 0.217 0.000 2.452 61 G HA2 0.712 4.676 3.960 0.007 0.000 0.324 61 G HA3 0.712 4.676 3.960 0.007 0.000 0.324 61 G C -0.617 174.459 174.900 0.292 0.000 1.214 61 G CA -0.171 44.942 45.100 0.021 0.000 0.947 61 G HN 0.743 nan 8.290 nan 0.000 0.478 62 G N -0.509 108.506 108.800 0.359 0.000 2.428 62 G HA2 0.598 4.562 3.960 0.007 0.000 0.305 62 G HA3 0.598 4.562 3.960 0.007 0.000 0.305 62 G C -1.177 173.900 174.900 0.296 0.000 1.260 62 G CA -0.234 45.158 45.100 0.487 0.000 0.853 62 G HN 1.028 nan 8.290 nan 0.000 0.480 63 S N -1.568 114.324 115.700 0.321 0.000 2.595 63 S HA 0.708 5.182 4.470 0.007 0.000 0.281 63 S C -0.655 174.053 174.600 0.180 0.000 1.117 63 S CA -0.516 57.794 58.200 0.182 0.000 0.873 63 S CB 1.978 65.248 63.200 0.116 0.000 1.108 63 S HN 0.784 nan 8.310 nan 0.000 0.477 64 V N 2.348 122.327 119.914 0.110 0.000 2.481 64 V HA 0.388 4.513 4.120 0.007 0.000 0.286 64 V C 0.397 176.560 176.094 0.115 0.000 1.042 64 V CA -0.612 61.744 62.300 0.092 0.000 0.928 64 V CB 1.395 33.251 31.823 0.055 0.000 0.986 64 V HN 0.881 nan 8.190 nan 0.000 0.462 65 Q N 2.389 122.273 119.800 0.140 0.000 2.373 65 Q HA 0.423 4.768 4.340 0.007 0.000 0.255 65 Q C 0.589 176.636 176.000 0.079 0.000 0.980 65 Q CA 0.253 56.129 55.803 0.120 0.000 0.882 65 Q CB 1.154 29.992 28.738 0.167 0.000 1.249 65 Q HN 0.938 nan 8.270 nan 0.000 0.438 66 G N 1.916 110.756 108.800 0.066 0.000 2.531 66 G HA2 0.013 3.977 3.960 0.007 0.000 0.253 66 G HA3 0.013 3.977 3.960 0.007 0.000 0.253 66 G C -0.162 174.771 174.900 0.055 0.000 1.439 66 G CA -0.144 44.997 45.100 0.068 0.000 1.056 66 G HN 0.828 nan 8.290 nan 0.000 0.555 67 D N -1.428 118.999 120.400 0.044 0.000 2.271 67 D HA 0.067 4.711 4.640 0.007 0.000 0.206 67 D C 0.071 176.315 176.300 -0.093 0.000 0.967 67 D CA 0.717 54.686 54.000 -0.051 0.000 0.867 67 D CB 0.149 40.864 40.800 -0.141 0.000 0.960 67 D HN 0.242 nan 8.370 nan 0.000 0.509 68 Y N -0.130 120.195 120.300 0.043 0.000 2.316 68 Y HA 0.149 4.705 4.550 0.009 0.000 0.324 68 Y C 0.254 176.200 175.900 0.077 0.000 1.267 68 Y CA -1.035 57.106 58.100 0.068 0.000 1.311 68 Y CB 0.408 38.903 38.460 0.058 0.000 1.267 68 Y HN -0.119 nan 8.280 nan 0.000 0.516 69 Y N 1.531 121.948 120.300 0.195 0.000 2.721 69 Y HA 0.262 4.813 4.550 0.003 0.000 0.329 69 Y C 1.104 177.066 175.900 0.103 0.000 1.211 69 Y CA 1.307 59.479 58.100 0.120 0.000 1.512 69 Y CB 0.044 38.562 38.460 0.095 0.000 1.249 69 Y HN 0.824 nan 8.280 nan 0.000 0.549 70 G N 3.797 112.239 108.800 -0.597 0.000 2.195 70 G HA2 -0.305 3.659 3.960 0.007 0.000 0.246 70 G HA3 -0.305 3.659 3.960 0.007 0.000 0.246 70 G C -0.213 174.590 174.900 -0.163 0.000 0.984 70 G CA 0.078 44.942 45.100 -0.394 0.000 0.633 70 G HN 0.748 nan 8.290 nan 0.000 0.525 71 D N 0.385 120.745 120.400 -0.067 0.000 2.312 71 D HA 0.543 5.188 4.640 0.007 0.000 0.252 71 D C -0.162 176.120 176.300 -0.031 0.000 1.150 71 D CA -0.221 53.771 54.000 -0.013 0.000 0.870 71 D CB 1.009 41.858 40.800 0.080 0.000 1.153 71 D HN 0.311 nan 8.370 nan 0.000 0.457 72 L N 3.643 124.841 121.223 -0.042 0.000 2.376 72 L HA 0.665 5.009 4.340 0.007 0.000 0.275 72 L C -0.539 176.328 176.870 -0.004 0.000 0.987 72 L CA -0.724 54.100 54.840 -0.027 0.000 0.828 72 L CB 1.449 43.454 42.059 -0.089 0.000 1.249 72 L HN 0.474 nan 8.230 nan 0.000 0.409 73 A N 3.724 126.557 122.820 0.022 0.000 2.531 73 A HA 0.460 4.784 4.320 0.007 0.000 0.236 73 A C 1.331 178.904 177.584 -0.018 0.000 1.062 73 A CA 0.582 52.625 52.037 0.011 0.000 0.760 73 A CB 0.209 19.225 19.000 0.027 0.000 0.995 73 A HN 1.250 nan 8.150 nan 0.000 0.501 74 A N 2.124 124.927 122.820 -0.027 0.000 1.969 74 A HA -0.013 4.311 4.320 0.007 0.000 0.218 74 A C 1.575 179.115 177.584 -0.073 0.000 1.169 74 A CA 1.306 53.311 52.037 -0.054 0.000 0.635 74 A CB -0.290 18.688 19.000 -0.037 0.000 0.810 74 A HN 0.867 nan 8.150 nan 0.000 0.445 75 R N -0.005 120.467 120.500 -0.047 0.000 2.537 75 R HA 0.373 4.717 4.340 0.007 0.000 0.280 75 R C -1.021 175.235 176.300 -0.074 0.000 1.058 75 R CA -0.056 56.010 56.100 -0.056 0.000 1.057 75 R CB 0.068 30.352 30.300 -0.028 0.000 0.973 75 R HN 0.371 nan 8.270 nan 0.000 0.438 76 L N 3.673 124.827 121.223 -0.115 0.000 2.307 76 L HA 0.612 4.957 4.340 0.007 0.000 0.282 76 L C 0.520 177.294 176.870 -0.159 0.000 1.051 76 L CA -0.206 54.543 54.840 -0.152 0.000 0.804 76 L CB 1.982 43.908 42.059 -0.221 0.000 1.197 76 L HN 0.908 nan 8.230 nan 0.000 0.431 77 G N 1.198 109.912 108.800 -0.144 0.000 2.660 77 G HA2 0.513 4.478 3.960 0.007 0.000 0.290 77 G HA3 0.513 4.478 3.960 0.007 0.000 0.290 77 G C -2.087 172.732 174.900 -0.134 0.000 1.432 77 G CA -0.425 44.587 45.100 -0.147 0.000 0.807 77 G HN 0.214 nan 8.290 nan 0.000 0.485 78 Y N -0.464 119.998 120.300 0.269 0.000 2.419 78 Y HA 0.744 5.299 4.550 0.008 0.000 0.328 78 Y C 0.238 176.562 175.900 0.707 0.000 1.162 78 Y CA -0.411 57.909 58.100 0.365 0.000 1.174 78 Y CB 1.840 40.408 38.460 0.179 0.000 1.228 78 Y HN 0.626 nan 8.280 nan 0.000 0.473 79 F N -0.655 119.693 119.950 0.663 0.000 2.693 79 F HA 0.731 5.263 4.527 0.009 0.000 0.309 79 F C -3.445 172.276 175.800 -0.131 0.000 1.129 79 F CA -3.508 54.623 58.000 0.218 0.000 0.948 79 F CB 0.921 39.927 39.000 0.011 0.000 1.315 79 F HN 0.091 nan 8.300 nan 0.000 0.447 80 P HA 0.152 nan 4.420 nan 0.000 0.271 80 P C 0.613 177.539 177.300 -0.624 0.000 1.220 80 P CA 0.029 62.569 63.100 -0.933 0.000 0.768 80 P CB 1.399 32.597 31.700 -0.837 0.000 0.848 81 S N 1.201 116.340 115.700 -0.936 0.000 2.419 81 S HA -0.148 4.326 4.470 0.007 0.000 0.233 81 S C 1.606 175.787 174.600 -0.699 0.000 1.016 81 S CA 1.356 58.819 58.200 -1.227 0.000 0.974 81 S CB -1.203 60.706 63.200 -2.152 0.000 0.786 81 S HN 0.359 nan 8.310 nan 0.000 0.492 82 S N 2.172 117.566 115.700 -0.510 0.000 2.507 82 S HA 0.130 4.605 4.470 0.007 0.000 0.235 82 S C 1.639 176.115 174.600 -0.207 0.000 0.988 82 S CA 1.006 59.017 58.200 -0.314 0.000 0.944 82 S CB -0.696 62.350 63.200 -0.258 0.000 0.762 82 S HN 0.848 nan 8.310 nan 0.000 0.526 83 I N -0.290 120.167 120.570 -0.188 0.000 3.428 83 I HA 0.179 4.353 4.170 0.007 0.000 0.286 83 I C 0.454 176.528 176.117 -0.072 0.000 1.287 83 I CA -0.205 61.032 61.300 -0.105 0.000 1.396 83 I CB -0.174 37.774 38.000 -0.087 0.000 1.062 83 I HN 0.082 nan 8.210 nan 0.000 0.471 84 V N -0.594 119.282 119.914 -0.063 0.000 2.960 84 V HA 0.550 4.674 4.120 0.007 0.000 0.315 84 V C -0.236 175.857 176.094 -0.003 0.000 1.087 84 V CA -0.945 61.346 62.300 -0.015 0.000 0.982 84 V CB 1.887 33.744 31.823 0.057 0.000 1.039 84 V HN 0.322 nan 8.190 nan 0.000 0.437 85 R N 1.657 122.169 120.500 0.019 0.000 2.239 85 R HA 0.377 4.722 4.340 0.007 0.000 0.332 85 R C -0.244 176.093 176.300 0.061 0.000 0.988 85 R CA -0.323 55.796 56.100 0.033 0.000 0.859 85 R CB 0.805 31.112 30.300 0.011 0.000 1.148 85 R HN 0.937 nan 8.270 nan 0.000 0.482 86 E N 2.892 123.160 120.200 0.113 0.000 2.415 86 E HA -0.073 4.281 4.350 0.007 0.000 0.260 86 E C -0.332 176.287 176.600 0.031 0.000 1.016 86 E CA 0.187 56.645 56.400 0.097 0.000 0.924 86 E CB 0.874 30.659 29.700 0.141 0.000 0.961 86 E HN 0.546 nan 8.360 nan 0.000 0.459 87 D N 1.978 122.373 120.400 -0.009 0.000 2.388 87 D HA -0.004 4.640 4.640 0.007 0.000 0.208 87 D C -0.030 176.255 176.300 -0.024 0.000 1.035 87 D CA 0.630 54.619 54.000 -0.018 0.000 0.875 87 D CB 0.581 41.363 40.800 -0.029 0.000 0.984 87 D HN 0.332 nan 8.370 nan 0.000 0.508 88 Q N 0.082 119.857 119.800 -0.043 0.000 2.281 88 Q HA 0.268 4.612 4.340 0.007 0.000 0.263 88 Q C -1.451 174.520 176.000 -0.050 0.000 0.989 88 Q CA -0.380 55.401 55.803 -0.037 0.000 0.852 88 Q CB 1.599 30.317 28.738 -0.033 0.000 1.337 88 Q HN -0.201 nan 8.270 nan 0.000 0.418 89 T N 5.103 119.633 114.554 -0.040 0.000 2.779 89 T HA 0.216 4.570 4.350 0.007 0.000 0.296 89 T C 1.001 175.672 174.700 -0.048 0.000 0.938 89 T CA 0.074 62.142 62.100 -0.052 0.000 1.119 89 T CB 0.384 69.226 68.868 -0.045 0.000 0.891 89 T HN 0.580 nan 8.240 nan 0.000 0.526 90 L N 2.301 123.489 121.223 -0.058 0.000 2.253 90 L HA 0.345 4.689 4.340 0.007 0.000 0.205 90 L C 1.024 177.860 176.870 -0.055 0.000 1.078 90 L CA 0.734 55.550 54.840 -0.041 0.000 0.805 90 L CB 0.070 42.112 42.059 -0.029 0.000 0.963 90 L HN 0.427 nan 8.230 nan 0.000 0.459 91 K N -0.305 120.051 120.400 -0.072 0.000 2.542 91 K HA 0.328 4.653 4.320 0.007 0.000 0.259 91 K C -2.663 173.891 176.600 -0.077 0.000 0.932 91 K CA -1.793 54.448 56.287 -0.077 0.000 0.820 91 K CB 2.563 35.010 32.500 -0.089 0.000 1.345 91 K HN -0.311 nan 8.250 nan 0.000 0.432 92 P HA -0.016 nan 4.420 nan 0.000 0.265 92 P C -0.147 177.112 177.300 -0.068 0.000 1.193 92 P CA -0.068 62.995 63.100 -0.062 0.000 0.765 92 P CB 0.481 32.153 31.700 -0.046 0.000 0.823 93 G N 3.516 112.265 108.800 -0.085 0.000 3.515 93 G HA2 0.132 4.096 3.960 0.007 0.000 0.288 93 G HA3 0.132 4.096 3.960 0.007 0.000 0.288 93 G C 0.914 175.780 174.900 -0.057 0.000 1.012 93 G CA -0.458 44.589 45.100 -0.088 0.000 1.689 93 G HN 0.517 nan 8.290 nan 0.000 0.572 94 K N 0.310 120.689 120.400 -0.035 0.000 2.367 94 K HA 0.084 4.408 4.320 0.007 0.000 0.195 94 K C 0.122 176.718 176.600 -0.006 0.000 1.060 94 K CA -0.012 56.264 56.287 -0.019 0.000 1.022 94 K CB 0.368 32.857 32.500 -0.019 0.000 0.894 94 K HN 0.163 nan 8.250 nan 0.000 0.540 95 V N 4.332 124.246 119.914 -0.001 0.000 2.397 95 V HA 0.029 4.153 4.120 0.007 0.000 0.262 95 V C -0.219 175.885 176.094 0.017 0.000 1.047 95 V CA -0.324 61.983 62.300 0.011 0.000 1.003 95 V CB 0.463 32.298 31.823 0.019 0.000 1.037 95 V HN 0.199 nan 8.190 nan 0.000 0.480 96 D N 5.336 125.746 120.400 0.018 0.000 2.393 96 D HA 0.340 4.985 4.640 0.007 0.000 0.232 96 D C -0.223 176.094 176.300 0.029 0.000 1.192 96 D CA 0.048 54.062 54.000 0.025 0.000 0.882 96 D CB 1.380 42.193 40.800 0.022 0.000 1.038 96 D HN 0.450 nan 8.370 nan 0.000 0.499 97 V N 1.139 121.076 119.914 0.037 0.000 3.046 97 V HA 0.613 4.737 4.120 0.007 0.000 0.316 97 V C -0.108 176.015 176.094 0.048 0.000 1.104 97 V CA -1.175 61.148 62.300 0.038 0.000 1.006 97 V CB 1.711 33.556 31.823 0.036 0.000 1.058 97 V HN 0.444 nan 8.190 nan 0.000 0.440 98 K N 0.988 121.414 120.400 0.045 0.000 2.237 98 K HA 0.477 4.802 4.320 0.007 0.000 0.270 98 K C 0.123 176.762 176.600 0.064 0.000 1.015 98 K CA 0.159 56.478 56.287 0.054 0.000 0.949 98 K CB 0.948 33.475 32.500 0.045 0.000 0.976 98 K HN 0.969 nan 8.250 nan 0.000 0.472 99 T N 0.253 114.862 114.554 0.092 0.000 2.897 99 T HA 0.174 4.528 4.350 0.007 0.000 0.294 99 T C -0.212 174.537 174.700 0.081 0.000 1.004 99 T CA -0.836 61.320 62.100 0.094 0.000 1.106 99 T CB 0.882 69.877 68.868 0.211 0.000 0.949 99 T HN 0.582 nan 8.240 nan 0.000 0.520 100 D N 1.314 121.741 120.400 0.045 0.000 2.539 100 D HA 0.430 5.074 4.640 0.007 0.000 0.276 100 D C 1.492 177.845 176.300 0.088 0.000 1.206 100 D CA -0.638 53.400 54.000 0.064 0.000 1.081 100 D CB 0.437 41.273 40.800 0.061 0.000 1.142 100 D HN 0.639 nan 8.370 nan 0.000 0.595 101 K N -0.409 120.060 120.400 0.116 0.000 2.296 101 K HA -0.074 4.251 4.320 0.007 0.000 0.200 101 K C 1.649 178.341 176.600 0.153 0.000 1.048 101 K CA 0.531 56.898 56.287 0.133 0.000 0.966 101 K CB -0.881 nan 32.500 nan 0.000 0.754 101 K HN 0.478 nan 8.250 nan 0.000 0.466 102 W N 1.757 123.024 121.300 -0.055 0.000 2.905 102 W HA 0.063 4.727 4.660 0.007 0.000 0.251 102 W C 1.149 177.577 176.519 -0.152 0.000 1.305 102 W CA 0.437 57.736 57.345 -0.077 0.000 1.465 102 W CB 0.650 30.068 29.460 -0.070 0.000 1.122 102 W HN 0.389 nan 8.180 nan 0.000 0.659 103 D N -0.570 119.757 120.400 -0.121 0.000 2.117 103 D HA -0.150 4.494 4.640 0.007 0.000 0.197 103 D C 0.917 176.794 176.300 -0.705 0.000 0.987 103 D CA 1.411 55.119 54.000 -0.487 0.000 0.829 103 D CB -0.334 39.984 40.800 -0.802 0.000 0.961 103 D HN 0.162 nan 8.370 nan 0.000 0.460 104 F N -1.296 118.647 119.950 -0.012 0.000 2.708 104 F HA 0.193 4.724 4.527 0.007 0.000 0.300 104 F C 1.928 177.651 175.800 -0.128 0.000 1.118 104 F CA -0.652 57.300 58.000 -0.080 0.000 1.307 104 F CB -1.196 37.713 39.000 -0.151 0.000 0.986 104 F HN -0.024 nan 8.300 nan 0.000 0.522 105 Y N -1.388 118.830 120.300 -0.137 0.000 2.395 105 Y HA 0.245 4.800 4.550 0.007 0.000 0.293 105 Y C 1.667 177.440 175.900 -0.211 0.000 1.123 105 Y CA -0.192 57.786 58.100 -0.203 0.000 1.227 105 Y CB -0.931 nan 38.460 nan 0.000 1.012 105 Y HN 0.266 nan 8.280 nan 0.000 0.552 106 c N 0.000 118.460 118.600 -0.234 0.000 2.653 106 c HA 0.000 4.574 4.570 0.007 0.000 0.325 106 c CA 0.000 56.217 56.329 -0.187 0.000 1.963 106 c CB 0.000 42.448 42.510 -0.104 0.000 2.134 106 c HN 0.000 nan 8.230 nan 0.000 0.568