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_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 R N 0.521 120.961 120.500 -0.100 0.000 2.707 2 R HA 0.625 4.965 4.340 0.000 0.000 0.272 2 R C -0.723 175.256 176.300 -0.535 0.000 1.011 2 R CA -1.075 54.835 56.100 -0.316 0.000 0.893 2 R CB 3.353 33.403 30.300 -0.418 0.000 1.233 2 R HN 0.607 nan 8.270 nan 0.000 0.464 3 R N 1.734 121.949 120.500 -0.475 0.000 2.340 3 R HA 0.252 4.592 4.340 0.000 0.000 0.300 3 R C -1.292 174.710 176.300 -0.496 0.000 1.069 3 R CA 0.294 56.187 56.100 -0.345 0.000 0.984 3 R CB 0.438 30.643 30.300 -0.157 0.000 1.003 3 R HN 0.441 nan 8.270 nan 0.000 0.459 4 Y N 1.559 121.847 120.300 -0.021 0.000 2.457 4 Y HA 0.261 4.811 4.550 0.000 0.000 0.343 4 Y C -0.574 175.269 175.900 -0.094 0.000 0.994 4 Y CA -1.004 57.072 58.100 -0.039 0.000 1.031 4 Y CB 2.284 40.717 38.460 -0.044 0.000 1.246 4 Y HN 0.540 nan 8.280 nan 0.000 0.449 5 E N 2.515 122.769 120.200 0.090 0.000 2.081 5 E HA 0.477 4.827 4.350 0.000 0.000 0.276 5 E C -1.194 175.340 176.600 -0.111 0.000 0.950 5 E CA -0.651 55.676 56.400 -0.122 0.000 0.776 5 E CB 1.712 31.450 29.700 0.063 0.000 1.094 5 E HN 0.251 nan 8.360 nan 0.000 0.402 6 V N 4.170 123.954 119.914 -0.217 0.000 2.383 6 V HA 0.190 4.310 4.120 0.000 0.000 0.275 6 V C -0.260 175.797 176.094 -0.063 0.000 1.036 6 V CA -0.785 61.435 62.300 -0.134 0.000 0.889 6 V CB 0.997 32.700 31.823 -0.200 0.000 0.985 6 V HN 0.593 nan 8.190 nan 0.000 0.459 7 N N 4.950 123.671 118.700 0.036 0.000 2.443 7 N HA 0.738 5.478 4.740 0.000 0.000 0.295 7 N C -0.892 174.659 175.510 0.068 0.000 1.076 7 N CA -0.427 52.709 53.050 0.143 0.000 0.919 7 N CB 1.912 40.530 38.487 0.219 0.000 1.176 7 N HN 0.529 nan 8.380 nan 0.000 0.487 8 I N 0.874 121.498 120.570 0.089 0.000 2.586 8 I HA 0.262 4.432 4.170 0.000 0.000 0.288 8 I C -1.093 174.990 176.117 -0.057 0.000 1.147 8 I CA -0.933 60.374 61.300 0.013 0.000 1.047 8 I CB 2.013 40.026 38.000 0.021 0.000 1.244 8 I HN 0.017 nan 8.210 nan 0.000 0.429 9 V N 6.814 126.631 119.914 -0.161 0.000 2.398 9 V HA 0.461 4.581 4.120 0.000 0.000 0.286 9 V C -0.145 175.857 176.094 -0.153 0.000 1.026 9 V CA -0.448 61.649 62.300 -0.339 0.000 0.868 9 V CB 1.759 33.278 31.823 -0.508 0.000 0.982 9 V HN 0.396 nan 8.190 nan 0.000 0.443 10 L N 3.580 124.758 121.223 -0.074 0.000 2.334 10 L HA 0.497 4.837 4.340 0.000 0.000 0.272 10 L C 0.526 177.400 176.870 0.007 0.000 1.020 10 L CA -0.501 54.340 54.840 0.002 0.000 0.812 10 L CB 1.126 43.222 42.059 0.061 0.000 1.264 10 L HN 0.596 nan 8.230 nan 0.000 0.439 11 N N 3.778 122.473 118.700 -0.009 0.000 2.347 11 N HA -0.050 4.691 4.740 0.000 0.000 0.278 11 N C -1.672 173.843 175.510 0.008 0.000 1.367 11 N CA -0.861 52.186 53.050 -0.005 0.000 0.898 11 N CB 0.606 39.083 38.487 -0.016 0.000 1.203 11 N HN 0.338 nan 8.380 nan 0.000 0.491 12 P HA -0.156 nan 4.420 nan 0.000 0.215 12 P C -0.366 176.954 177.300 0.034 0.000 1.157 12 P CA 1.261 64.411 63.100 0.083 0.000 0.874 12 P CB 0.150 31.904 31.700 0.089 0.000 0.790 13 N N 1.397 120.107 118.700 0.016 0.000 2.807 13 N HA 0.260 5.000 4.740 0.000 0.000 0.259 13 N C -0.004 175.496 175.510 -0.017 0.000 1.149 13 N CA 0.108 53.160 53.050 0.004 0.000 1.042 13 N CB -0.220 38.273 38.487 0.010 0.000 1.367 13 N HN 0.304 nan 8.380 nan 0.000 0.516 14 L N -1.283 119.918 121.223 -0.037 0.000 2.591 14 L HA 0.539 4.879 4.340 0.000 0.000 0.257 14 L C -1.083 175.747 176.870 -0.066 0.000 0.935 14 L CA -1.251 53.559 54.840 -0.050 0.000 0.873 14 L CB 1.760 43.783 42.059 -0.061 0.000 1.397 14 L HN -0.014 nan 8.230 nan 0.000 0.414 15 D N 2.250 122.620 120.400 -0.050 0.000 2.390 15 D HA -0.043 4.597 4.640 0.000 0.000 0.236 15 D C 1.066 177.323 176.300 -0.071 0.000 1.189 15 D CA 0.028 53.999 54.000 -0.048 0.000 0.887 15 D CB 0.660 41.441 40.800 -0.032 0.000 1.198 15 D HN 0.720 nan 8.370 nan 0.000 0.444 16 Q N 0.921 120.684 119.800 -0.062 0.000 2.443 16 Q HA -0.137 4.203 4.340 0.000 0.000 0.213 16 Q C 1.101 177.068 176.000 -0.056 0.000 0.982 16 Q CA 1.009 56.770 55.803 -0.070 0.000 0.894 16 Q CB -0.702 28.014 28.738 -0.038 0.000 0.947 16 Q HN 0.472 nan 8.270 nan 0.000 0.480 17 S N 2.087 117.761 115.700 -0.044 0.000 2.331 17 S HA -0.115 4.355 4.470 0.000 0.000 0.208 17 S C 1.880 176.457 174.600 -0.040 0.000 1.032 17 S CA 0.715 58.895 58.200 -0.033 0.000 0.991 17 S CB -0.368 62.817 63.200 -0.025 0.000 0.980 17 S HN 0.265 nan 8.310 nan 0.000 0.433 18 Q N 1.038 120.813 119.800 -0.042 0.000 2.217 18 Q HA -0.118 4.222 4.340 0.000 0.000 0.209 18 Q C 2.163 178.127 176.000 -0.059 0.000 0.988 18 Q CA 1.042 56.819 55.803 -0.044 0.000 0.878 18 Q CB -0.737 27.975 28.738 -0.042 0.000 0.909 18 Q HN 0.509 nan 8.270 nan 0.000 0.424 19 L N -0.039 121.131 121.223 -0.088 0.000 1.982 19 L HA -0.111 4.229 4.340 0.000 0.000 0.206 19 L C 2.224 179.043 176.870 -0.085 0.000 1.078 19 L CA 1.433 56.193 54.840 -0.133 0.000 0.749 19 L CB -0.525 41.387 42.059 -0.245 0.000 0.894 19 L HN 0.170 nan 8.230 nan 0.000 0.436 20 A N -0.240 122.541 122.820 -0.066 0.000 2.084 20 A HA -0.223 4.097 4.320 0.000 0.000 0.221 20 A C 2.144 179.722 177.584 -0.010 0.000 1.161 20 A CA 1.518 53.543 52.037 -0.021 0.000 0.653 20 A CB -0.805 18.187 19.000 -0.012 0.000 0.802 20 A HN 0.492 nan 8.150 nan 0.000 0.457 21 L N 0.029 121.239 121.223 -0.022 0.000 1.988 21 L HA -0.116 4.224 4.340 0.000 0.000 0.207 21 L C 2.359 179.223 176.870 -0.010 0.000 1.071 21 L CA 2.171 57.002 54.840 -0.015 0.000 0.744 21 L CB -1.316 40.730 42.059 -0.021 0.000 0.893 21 L HN 0.442 nan 8.230 nan 0.000 0.433 22 E N -0.075 120.115 120.200 -0.016 0.000 2.153 22 E HA -0.223 4.127 4.350 0.000 0.000 0.194 22 E C 2.013 178.620 176.600 0.012 0.000 0.988 22 E CA 0.756 57.151 56.400 -0.009 0.000 0.811 22 E CB -0.121 29.570 29.700 -0.015 0.000 0.746 22 E HN 0.517 nan 8.360 nan 0.000 0.466 23 K N 0.588 121.004 120.400 0.027 0.000 2.283 23 K HA -0.156 4.164 4.320 0.000 0.000 0.202 23 K C 2.034 178.671 176.600 0.063 0.000 1.048 23 K CA 0.923 57.254 56.287 0.072 0.000 0.948 23 K CB 0.079 32.630 32.500 0.085 0.000 0.742 23 K HN -0.012 nan 8.250 nan 0.000 0.458 24 E N 1.538 121.756 120.200 0.030 0.000 2.021 24 E HA -0.114 4.236 4.350 0.000 0.000 0.189 24 E C 1.794 178.397 176.600 0.005 0.000 0.980 24 E CA 0.921 57.333 56.400 0.020 0.000 0.803 24 E CB -0.053 29.652 29.700 0.007 0.000 0.766 24 E HN 0.038 nan 8.360 nan 0.000 0.449 25 I N 1.304 121.870 120.570 -0.007 0.000 2.236 25 I HA -0.305 3.865 4.170 0.000 0.000 0.249 25 I C 2.441 178.536 176.117 -0.035 0.000 1.102 25 I CA 1.291 62.577 61.300 -0.024 0.000 1.365 25 I CB -1.361 36.625 38.000 -0.024 0.000 1.051 25 I HN 0.218 nan 8.210 nan 0.000 0.420 26 I N 0.771 121.326 120.570 -0.026 0.000 2.076 26 I HA -0.332 3.838 4.170 0.000 0.000 0.237 26 I C 2.882 178.966 176.117 -0.055 0.000 1.059 26 I CA 1.456 62.722 61.300 -0.056 0.000 1.317 26 I CB -0.519 37.454 38.000 -0.045 0.000 1.037 26 I HN 0.300 nan 8.210 nan 0.000 0.398 27 Q N 0.990 120.793 119.800 0.004 0.000 2.029 27 Q HA -0.273 4.068 4.340 0.000 0.000 0.209 27 Q C 2.222 178.207 176.000 -0.025 0.000 0.999 27 Q CA 1.862 57.678 55.803 0.022 0.000 0.857 27 Q CB -0.813 27.957 28.738 0.052 0.000 0.926 27 Q HN 0.564 nan 8.270 nan 0.000 0.415 28 R N 0.776 121.253 120.500 -0.037 0.000 2.115 28 R HA -0.195 4.145 4.340 0.000 0.000 0.239 28 R C 2.473 178.700 176.300 -0.122 0.000 1.133 28 R CA 1.678 57.737 56.100 -0.068 0.000 0.935 28 R CB -0.857 29.404 30.300 -0.065 0.000 0.853 28 R HN 0.374 nan 8.270 nan 0.000 0.433 29 A N 1.413 124.153 122.820 -0.134 0.000 1.892 29 A HA -0.203 4.117 4.320 0.000 0.000 0.218 29 A C 2.298 179.768 177.584 -0.191 0.000 1.188 29 A CA 1.591 53.506 52.037 -0.204 0.000 0.631 29 A CB -0.767 18.165 19.000 -0.113 0.000 0.822 29 A HN 0.212 nan 8.150 nan 0.000 0.447 30 L N -0.891 120.274 121.223 -0.097 0.000 1.971 30 L HA -0.286 4.054 4.340 0.000 0.000 0.215 30 L C 2.738 179.587 176.870 -0.035 0.000 1.072 30 L CA 2.254 57.067 54.840 -0.045 0.000 0.758 30 L CB -0.626 41.408 42.059 -0.041 0.000 0.889 30 L HN 0.606 nan 8.230 nan 0.000 0.433 31 E N 0.367 120.536 120.200 -0.051 0.000 2.085 31 E HA -0.255 4.095 4.350 0.000 0.000 0.194 31 E C 1.898 178.454 176.600 -0.072 0.000 0.994 31 E CA 1.728 58.105 56.400 -0.039 0.000 0.801 31 E CB -0.114 29.565 29.700 -0.035 0.000 0.743 31 E HN 0.563 nan 8.360 nan 0.000 0.453 32 N N -0.910 117.684 118.700 -0.176 0.000 2.137 32 N HA -0.193 4.547 4.740 0.000 0.000 0.190 32 N C 0.859 176.253 175.510 -0.194 0.000 1.017 32 N CA 1.134 54.023 53.050 -0.268 0.000 0.859 32 N CB -0.116 38.065 38.487 -0.510 0.000 1.002 32 N HN 0.303 nan 8.380 nan 0.000 0.428 33 Y N -0.406 119.881 120.300 -0.022 0.000 2.532 33 Y HA 0.237 4.787 4.550 -0.000 0.000 0.283 33 Y C 1.491 177.384 175.900 -0.011 0.000 1.181 33 Y CA -0.519 57.567 58.100 -0.023 0.000 1.256 33 Y CB 0.669 39.106 38.460 -0.039 0.000 1.112 33 Y HN 0.084 nan 8.280 nan 0.000 0.521 34 G N 0.495 109.362 108.800 0.111 0.000 2.184 34 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 34 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 34 G C 0.497 175.440 174.900 0.072 0.000 0.975 34 G CA -0.027 45.119 45.100 0.078 0.000 0.642 34 G HN 0.588 nan 8.290 nan 0.000 0.536 35 A N -0.268 122.598 122.820 0.077 0.000 2.507 35 A HA 0.579 4.899 4.320 0.000 0.000 0.235 35 A C 0.845 178.461 177.584 0.053 0.000 1.070 35 A CA 1.161 53.238 52.037 0.067 0.000 0.768 35 A CB 0.230 19.261 19.000 0.050 0.000 1.011 35 A HN 0.839 nan 8.150 nan 0.000 0.502 36 R N 2.241 122.774 120.500 0.055 0.000 2.545 36 R HA 0.435 4.776 4.340 0.000 0.000 0.289 36 R C -1.117 175.212 176.300 0.049 0.000 1.327 36 R CA -0.432 55.696 56.100 0.046 0.000 1.040 36 R CB 0.943 31.265 30.300 0.038 0.000 1.176 36 R HN 0.627 nan 8.270 nan 0.000 0.518 37 V N 2.596 122.546 119.914 0.059 0.000 3.139 37 V HA 0.155 4.275 4.120 0.000 0.000 0.307 37 V C 0.728 176.849 176.094 0.044 0.000 1.095 37 V CA 0.236 62.580 62.300 0.072 0.000 1.160 37 V CB 1.114 33.002 31.823 0.108 0.000 1.003 37 V HN 0.803 nan 8.190 nan 0.000 0.489 38 E N -0.144 120.074 120.200 0.031 0.000 2.249 38 E HA 0.333 4.683 4.350 0.000 0.000 0.170 38 E C -0.807 175.809 176.600 0.027 0.000 0.969 38 E CA -1.225 55.191 56.400 0.028 0.000 0.844 38 E CB 0.747 30.465 29.700 0.030 0.000 2.113 38 E HN 0.568 nan 8.360 nan 0.000 0.438 39 K N 1.550 121.993 120.400 0.071 0.000 2.513 39 K HA -0.028 4.292 4.320 0.000 0.000 0.275 39 K C -1.164 175.531 176.600 0.159 0.000 1.025 39 K CA 0.402 56.777 56.287 0.148 0.000 1.125 39 K CB 0.129 32.785 32.500 0.260 0.000 0.843 39 K HN 0.239 nan 8.250 nan 0.000 0.486 40 V N 5.671 125.663 119.914 0.130 0.000 2.501 40 V HA 0.194 4.314 4.120 0.000 0.000 0.277 40 V C -1.442 174.706 176.094 0.090 0.000 1.004 40 V CA -0.565 61.744 62.300 0.015 0.000 0.862 40 V CB 1.349 32.974 31.823 -0.331 0.000 1.035 40 V HN 0.831 nan 8.190 nan 0.000 0.448 41 E N 4.475 124.865 120.200 0.317 0.000 2.115 41 E HA 0.318 4.668 4.350 0.000 0.000 0.282 41 E C -0.440 176.226 176.600 0.109 0.000 0.987 41 E CA -0.187 56.295 56.400 0.137 0.000 0.797 41 E CB 1.820 31.526 29.700 0.010 0.000 1.086 41 E HN 0.720 nan 8.360 nan 0.000 0.397 42 E N 4.125 124.347 120.200 0.036 0.000 1.998 42 E HA 0.047 4.397 4.350 0.000 0.000 0.257 42 E C 0.237 176.808 176.600 -0.049 0.000 1.038 42 E CA -0.257 56.160 56.400 0.027 0.000 0.869 42 E CB 0.349 30.081 29.700 0.054 0.000 1.135 42 E HN 0.451 nan 8.360 nan 0.000 0.430 43 L N 3.959 125.145 121.223 -0.062 0.000 2.633 43 L HA 0.101 4.441 4.340 0.000 0.000 0.235 43 L C 0.997 177.733 176.870 -0.223 0.000 1.163 43 L CA 1.597 56.357 54.840 -0.132 0.000 0.859 43 L CB -0.632 41.330 42.059 -0.162 0.000 0.973 43 L HN 0.798 nan 8.230 nan 0.000 0.451 44 G N -0.882 107.648 108.800 -0.451 0.000 2.564 44 G HA2 -0.353 3.608 3.960 0.000 0.000 0.273 44 G HA3 -0.353 3.608 3.960 0.000 0.000 0.273 44 G C -0.082 174.484 174.900 -0.556 0.000 1.242 44 G CA 0.067 44.634 45.100 -0.888 0.000 0.951 44 G HN 0.233 nan 8.290 nan 0.000 0.564 45 L N 0.861 122.000 121.223 -0.139 0.000 2.474 45 L HA 0.662 5.002 4.340 0.000 0.000 0.259 45 L C 1.241 178.137 176.870 0.044 0.000 1.232 45 L CA 0.680 55.582 54.840 0.103 0.000 0.821 45 L CB 0.475 42.629 42.059 0.158 0.000 1.108 45 L HN 0.773 nan 8.230 nan 0.000 0.495 46 R N 0.820 121.383 120.500 0.106 0.000 2.664 46 R HA 0.259 4.599 4.340 0.000 0.000 0.260 46 R C -1.309 175.021 176.300 0.050 0.000 1.062 46 R CA -0.911 55.174 56.100 -0.026 0.000 0.902 46 R CB 1.535 31.632 30.300 -0.337 0.000 1.258 46 R HN 0.533 nan 8.270 nan 0.000 0.465 47 R N 2.433 122.926 120.500 -0.011 0.000 2.298 47 R HA 0.343 4.683 4.340 0.000 0.000 0.310 47 R C -0.085 176.207 176.300 -0.012 0.000 1.068 47 R CA -0.243 55.858 56.100 0.002 0.000 0.957 47 R CB 0.535 30.828 30.300 -0.012 0.000 1.003 47 R HN 0.345 nan 8.270 nan 0.000 0.454 48 L N 2.177 123.395 121.223 -0.009 0.000 2.375 48 L HA 0.269 4.609 4.340 0.000 0.000 0.271 48 L C 1.404 178.217 176.870 -0.096 0.000 1.107 48 L CA -0.287 54.505 54.840 -0.080 0.000 0.806 48 L CB 1.376 43.350 42.059 -0.142 0.000 1.146 48 L HN 0.726 nan 8.230 nan 0.000 0.447 49 A N 2.508 125.252 122.820 -0.127 0.000 1.854 49 A HA -0.063 4.257 4.320 0.000 0.000 0.214 49 A C 0.540 178.146 177.584 0.036 0.000 1.192 49 A CA 0.974 52.997 52.037 -0.023 0.000 0.611 49 A CB -0.434 18.594 19.000 0.046 0.000 0.832 49 A HN 0.680 nan 8.150 nan 0.000 0.442 50 Y N -0.293 120.031 120.300 0.039 0.000 2.320 50 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 50 Y C -2.670 173.253 175.900 0.038 0.000 1.055 50 Y CA -4.140 53.980 58.100 0.034 0.000 1.143 50 Y CB -0.006 38.472 38.460 0.030 0.000 1.193 50 Y HN 0.016 nan 8.280 nan 0.000 0.477 51 P HA 0.054 nan 4.420 nan 0.000 0.260 51 P C -0.251 177.119 177.300 0.116 0.000 1.207 51 P CA 0.540 63.684 63.100 0.074 0.000 0.780 51 P CB 0.801 32.549 31.700 0.079 0.000 0.789 52 I N 2.531 123.125 120.570 0.041 0.000 2.472 52 I HA 0.185 4.355 4.170 0.000 0.000 0.290 52 I C 1.024 177.171 176.117 0.050 0.000 1.016 52 I CA -0.149 61.196 61.300 0.074 0.000 1.348 52 I CB 0.803 38.813 38.000 0.017 0.000 1.417 52 I HN 0.520 nan 8.210 nan 0.000 0.521 53 A N 5.755 128.608 122.820 0.055 0.000 2.799 53 A HA -0.259 4.061 4.320 0.000 0.000 0.287 53 A C 1.087 178.690 177.584 0.032 0.000 1.484 53 A CA 1.264 53.322 52.037 0.035 0.000 0.813 53 A CB -1.437 17.575 19.000 0.020 0.000 1.009 53 A HN 0.865 nan 8.150 nan 0.000 0.545 54 K N -2.067 118.357 120.400 0.041 0.000 3.472 54 K HA -0.214 4.106 4.320 0.000 0.000 0.315 54 K C -0.320 176.298 176.600 0.031 0.000 1.320 54 K CA 1.564 57.872 56.287 0.035 0.000 0.962 54 K CB -1.716 30.800 32.500 0.026 0.000 1.251 54 K HN 1.104 nan 8.250 nan 0.000 0.443 55 D N -0.138 120.280 120.400 0.030 0.000 2.855 55 D HA 0.201 4.841 4.640 0.000 0.000 0.241 55 D C -2.135 174.178 176.300 0.022 0.000 1.277 55 D CA -1.617 52.398 54.000 0.025 0.000 0.918 55 D CB 1.925 42.738 40.800 0.022 0.000 1.462 55 D HN -0.221 nan 8.370 nan 0.000 0.559 56 P HA -0.012 nan 4.420 nan 0.000 0.242 56 P C 0.131 177.444 177.300 0.022 0.000 1.197 56 P CA 0.546 63.654 63.100 0.013 0.000 0.765 56 P CB 0.693 32.403 31.700 0.017 0.000 0.936 57 Q N -0.339 119.484 119.800 0.038 0.000 2.180 57 Q HA 0.646 4.986 4.340 0.000 0.000 0.241 57 Q C 0.109 176.158 176.000 0.082 0.000 0.970 57 Q CA -0.690 55.155 55.803 0.070 0.000 0.919 57 Q CB 1.701 30.484 28.738 0.075 0.000 1.222 57 Q HN 0.021 nan 8.270 nan 0.000 0.482 58 G N 0.540 109.431 108.800 0.151 0.000 2.750 58 G HA2 0.261 4.222 3.960 0.000 0.000 0.298 58 G HA3 0.261 4.222 3.960 0.000 0.000 0.298 58 G C -2.201 172.817 174.900 0.197 0.000 1.412 58 G CA -0.499 44.657 45.100 0.092 0.000 1.078 58 G HN 0.428 nan 8.290 nan 0.000 0.573 59 Y N 1.206 121.497 120.300 -0.016 0.000 2.301 59 Y HA 0.710 5.260 4.550 0.000 0.000 0.328 59 Y C -0.672 175.192 175.900 -0.060 0.000 1.242 59 Y CA -0.189 57.958 58.100 0.079 0.000 1.323 59 Y CB 0.921 39.404 38.460 0.038 0.000 1.266 59 Y HN 0.366 nan 8.280 nan 0.000 0.527 60 F N 4.565 124.329 119.950 -0.309 0.000 2.547 60 F HA 0.533 5.060 4.527 0.000 0.000 0.316 60 F C -1.389 174.388 175.800 -0.039 0.000 1.121 60 F CA -0.772 57.168 58.000 -0.101 0.000 0.911 60 F CB 1.367 40.304 39.000 -0.105 0.000 1.179 60 F HN 0.166 nan 8.300 nan 0.000 0.443 61 L N 2.131 123.523 121.223 0.281 0.000 2.333 61 L HA 0.586 4.926 4.340 0.000 0.000 0.263 61 L C -1.620 175.536 176.870 0.476 0.000 1.014 61 L CA -1.069 53.983 54.840 0.353 0.000 0.820 61 L CB 2.064 44.405 42.059 0.470 0.000 1.352 61 L HN 0.728 nan 8.230 nan 0.000 0.421 62 W N 2.086 123.518 121.300 0.220 0.000 3.216 62 W HA 0.574 5.234 4.660 0.000 0.000 0.335 62 W C -1.749 174.878 176.519 0.180 0.000 1.077 62 W CA -0.533 56.955 57.345 0.238 0.000 1.252 62 W CB 0.853 30.388 29.460 0.124 0.000 1.312 62 W HN 0.392 nan 8.180 nan 0.000 0.446 63 Y N 2.570 122.495 120.300 -0.625 0.000 2.782 63 Y HA 0.648 5.198 4.550 0.000 0.000 0.329 63 Y C 0.135 175.387 175.900 -1.080 0.000 1.192 63 Y CA -1.138 56.600 58.100 -0.603 0.000 1.216 63 Y CB 1.852 40.147 38.460 -0.275 0.000 1.447 63 Y HN 0.298 nan 8.280 nan 0.000 0.616 64 Q N 1.400 120.988 119.800 -0.355 0.000 2.507 64 Q HA 0.498 4.838 4.340 0.000 0.000 0.248 64 Q C -2.192 173.767 176.000 -0.069 0.000 0.941 64 Q CA -0.395 55.233 55.803 -0.291 0.000 1.003 64 Q CB 2.229 30.774 28.738 -0.323 0.000 1.517 64 Q HN 0.632 nan 8.270 nan 0.000 0.443 65 V N -0.047 119.864 119.914 -0.004 0.000 3.202 65 V HA 0.720 4.840 4.120 0.000 0.000 0.306 65 V C -1.261 174.861 176.094 0.048 0.000 1.283 65 V CA -0.824 61.500 62.300 0.040 0.000 1.065 65 V CB 2.352 34.215 31.823 0.068 0.000 1.079 65 V HN 0.791 nan 8.190 nan 0.000 0.448 66 E N 2.222 122.449 120.200 0.046 0.000 2.202 66 E HA 0.857 5.207 4.350 0.000 0.000 0.272 66 E C -0.665 175.991 176.600 0.093 0.000 0.951 66 E CA -0.650 55.773 56.400 0.039 0.000 0.813 66 E CB 1.961 31.669 29.700 0.014 0.000 1.151 66 E HN 0.876 nan 8.360 nan 0.000 0.398 67 M N -0.637 119.041 119.600 0.129 0.000 2.660 67 M HA 0.361 4.841 4.480 0.000 0.000 0.281 67 M C -2.967 173.428 176.300 0.159 0.000 1.131 67 M CA -2.068 53.319 55.300 0.145 0.000 0.858 67 M CB 1.848 34.546 32.600 0.164 0.000 1.732 67 M HN 0.054 nan 8.290 nan 0.000 0.516 68 P HA -0.022 nan 4.420 nan 0.000 0.261 68 P C 0.254 177.620 177.300 0.109 0.000 1.203 68 P CA 0.464 63.614 63.100 0.084 0.000 0.767 68 P CB 0.339 32.069 31.700 0.051 0.000 0.785 69 E N 4.541 124.830 120.200 0.149 0.000 2.130 69 E HA -0.264 4.086 4.350 0.000 0.000 0.196 69 E C 0.857 177.487 176.600 0.051 0.000 0.998 69 E CA 1.828 58.343 56.400 0.192 0.000 0.806 69 E CB -0.998 28.812 29.700 0.182 0.000 0.738 69 E HN 0.490 nan 8.360 nan 0.000 0.459 70 D N 1.277 121.690 120.400 0.021 0.000 2.218 70 D HA -0.200 4.440 4.640 0.000 0.000 0.204 70 D C 1.723 177.980 176.300 -0.072 0.000 0.976 70 D CA 0.988 54.976 54.000 -0.020 0.000 0.853 70 D CB -0.494 40.298 40.800 -0.013 0.000 0.939 70 D HN 0.250 nan 8.370 nan 0.000 0.481 71 R N 0.055 120.503 120.500 -0.087 0.000 2.290 71 R HA 0.152 4.492 4.340 0.000 0.000 0.197 71 R C 2.231 178.372 176.300 -0.264 0.000 0.913 71 R CA 0.095 56.085 56.100 -0.183 0.000 1.040 71 R CB 0.053 30.266 30.300 -0.146 0.000 0.992 71 R HN 0.113 nan 8.270 nan 0.000 0.500 72 V N 2.215 121.998 119.914 -0.218 0.000 2.380 72 V HA -0.309 3.811 4.120 0.000 0.000 0.251 72 V C 1.646 177.569 176.094 -0.285 0.000 1.063 72 V CA 1.907 64.022 62.300 -0.308 0.000 1.055 72 V CB -0.360 31.155 31.823 -0.513 0.000 0.657 72 V HN 0.389 nan 8.190 nan 0.000 0.455 73 N N 0.028 118.586 118.700 -0.238 0.000 2.084 73 N HA -0.163 4.577 4.740 0.000 0.000 0.190 73 N C 1.484 176.863 175.510 -0.219 0.000 1.030 73 N CA 1.850 54.783 53.050 -0.195 0.000 0.849 73 N CB -0.343 38.057 38.487 -0.144 0.000 1.012 73 N HN 0.597 nan 8.380 nan 0.000 0.423 74 D N 1.615 121.826 120.400 -0.315 0.000 2.144 74 D HA -0.134 4.506 4.640 0.000 0.000 0.199 74 D C 2.123 178.170 176.300 -0.422 0.000 0.984 74 D CA 0.342 54.102 54.000 -0.401 0.000 0.834 74 D CB -0.304 40.125 40.800 -0.618 0.000 0.955 74 D HN 0.250 nan 8.370 nan 0.000 0.465 75 L N 0.858 121.792 121.223 -0.480 0.000 1.970 75 L HA -0.214 4.126 4.340 0.000 0.000 0.212 75 L C 2.396 179.246 176.870 -0.033 0.000 1.071 75 L CA 1.853 56.646 54.840 -0.079 0.000 0.751 75 L CB -0.293 41.735 42.059 -0.053 0.000 0.889 75 L HN -0.023 nan 8.230 nan 0.000 0.432 76 A N -0.054 122.698 122.820 -0.115 0.000 1.865 76 A HA -0.295 4.026 4.320 0.000 0.000 0.217 76 A C 2.471 180.019 177.584 -0.059 0.000 1.191 76 A CA 2.034 54.015 52.037 -0.093 0.000 0.623 76 A CB -0.861 18.070 19.000 -0.115 0.000 0.826 76 A HN 0.546 nan 8.150 nan 0.000 0.444 77 R N -0.255 120.204 120.500 -0.067 0.000 2.096 77 R HA -0.237 4.103 4.340 0.000 0.000 0.240 77 R C 2.166 178.462 176.300 -0.006 0.000 1.139 77 R CA 2.217 58.291 56.100 -0.042 0.000 0.952 77 R CB -0.362 29.904 30.300 -0.056 0.000 0.854 77 R HN 0.617 nan 8.270 nan 0.000 0.436 78 E N 0.529 120.750 120.200 0.035 0.000 2.110 78 E HA -0.154 4.196 4.350 0.000 0.000 0.193 78 E C 2.147 178.770 176.600 0.037 0.000 0.988 78 E CA 1.230 57.681 56.400 0.085 0.000 0.804 78 E CB -0.234 29.619 29.700 0.254 0.000 0.745 78 E HN 0.406 nan 8.360 nan 0.000 0.458 79 L N 0.267 121.501 121.223 0.018 0.000 2.012 79 L HA -0.220 4.120 4.340 0.000 0.000 0.210 79 L C 2.674 179.531 176.870 -0.022 0.000 1.073 79 L CA 1.422 56.251 54.840 -0.020 0.000 0.748 79 L CB -0.571 41.458 42.059 -0.050 0.000 0.891 79 L HN 0.159 nan 8.230 nan 0.000 0.431 80 R N 0.356 120.844 120.500 -0.020 0.000 2.113 80 R HA -0.207 4.133 4.340 0.000 0.000 0.244 80 R C 2.129 178.421 176.300 -0.014 0.000 1.142 80 R CA 1.747 57.836 56.100 -0.019 0.000 0.953 80 R CB -1.071 29.218 30.300 -0.018 0.000 0.860 80 R HN 0.403 nan 8.270 nan 0.000 0.438 81 I N 1.221 121.786 120.570 -0.009 0.000 2.094 81 I HA -0.319 3.852 4.170 0.000 0.000 0.236 81 I C 0.853 176.964 176.117 -0.010 0.000 1.016 81 I CA 1.316 62.612 61.300 -0.007 0.000 1.294 81 I CB -0.580 37.418 38.000 -0.003 0.000 1.006 81 I HN 0.051 nan 8.210 nan 0.000 0.397 82 R N 2.221 122.714 120.500 -0.012 0.000 2.538 82 R HA -0.111 4.229 4.340 0.000 0.000 0.273 82 R C 0.557 176.849 176.300 -0.013 0.000 0.967 82 R CA 0.566 56.657 56.100 -0.014 0.000 1.101 82 R CB -0.399 29.891 30.300 -0.016 0.000 0.908 82 R HN 0.369 nan 8.270 nan 0.000 0.411 83 D N 1.121 121.514 120.400 -0.012 0.000 2.183 83 D HA -0.078 4.562 4.640 0.000 0.000 0.203 83 D C 0.885 177.178 176.300 -0.012 0.000 0.969 83 D CA 0.901 54.894 54.000 -0.010 0.000 0.842 83 D CB 0.078 40.873 40.800 -0.009 0.000 0.957 83 D HN 0.434 nan 8.370 nan 0.000 0.484 84 N N 0.400 119.091 118.700 -0.015 0.000 2.571 84 N HA -0.031 4.709 4.740 0.000 0.000 0.189 84 N C -0.472 175.027 175.510 -0.019 0.000 1.154 84 N CA 0.209 53.248 53.050 -0.018 0.000 0.907 84 N CB 0.549 39.022 38.487 -0.024 0.000 0.977 84 N HN 0.079 nan 8.380 nan 0.000 0.449 85 V N 2.208 122.111 119.914 -0.019 0.000 2.364 85 V HA 0.226 4.347 4.120 0.000 0.000 0.272 85 V C 1.309 177.389 176.094 -0.023 0.000 1.036 85 V CA -0.500 61.786 62.300 -0.023 0.000 0.880 85 V CB 1.673 33.483 31.823 -0.023 0.000 0.991 85 V HN 0.089 nan 8.190 nan 0.000 0.460 86 R N 3.484 123.964 120.500 -0.033 0.000 2.128 86 R HA 0.320 4.660 4.340 0.000 0.000 0.211 86 R C 0.470 176.760 176.300 -0.017 0.000 1.067 86 R CA 0.345 56.431 56.100 -0.024 0.000 1.010 86 R CB 0.421 30.701 30.300 -0.034 0.000 0.922 86 R HN 0.496 nan 8.270 nan 0.000 0.457 87 R N 0.443 120.921 120.500 -0.036 0.000 2.584 87 R HA 0.479 4.819 4.340 0.000 0.000 0.276 87 R C -1.529 174.757 176.300 -0.024 0.000 1.046 87 R CA -0.509 55.581 56.100 -0.017 0.000 0.906 87 R CB 3.046 33.346 30.300 0.000 0.000 1.215 87 R HN -0.168 nan 8.270 nan 0.000 0.449 88 V N 3.594 123.501 119.914 -0.012 0.000 2.656 88 V HA 0.575 4.695 4.120 0.000 0.000 0.307 88 V C -0.546 175.546 176.094 -0.004 0.000 1.051 88 V CA -0.709 61.580 62.300 -0.018 0.000 0.893 88 V CB 2.083 33.884 31.823 -0.036 0.000 0.999 88 V HN 0.745 nan 8.190 nan 0.000 0.426 89 M N 5.312 124.915 119.600 0.005 0.000 2.182 89 M HA 0.586 5.066 4.480 0.000 0.000 0.266 89 M C -2.023 174.280 176.300 0.006 0.000 0.989 89 M CA -0.280 55.032 55.300 0.019 0.000 1.003 89 M CB 1.668 34.306 32.600 0.063 0.000 1.812 89 M HN 0.445 nan 8.290 nan 0.000 0.472 90 V N 4.808 124.704 119.914 -0.031 0.000 2.617 90 V HA 0.745 4.865 4.120 0.000 0.000 0.298 90 V C -0.520 175.576 176.094 0.003 0.000 1.048 90 V CA -0.512 61.754 62.300 -0.057 0.000 0.964 90 V CB 1.905 33.627 31.823 -0.169 0.000 1.004 90 V HN 0.685 nan 8.190 nan 0.000 0.466 91 V N 3.337 123.296 119.914 0.075 0.000 2.817 91 V HA 0.317 4.437 4.120 0.000 0.000 0.303 91 V C -0.274 175.985 176.094 0.274 0.000 1.151 91 V CA -1.202 61.185 62.300 0.145 0.000 0.929 91 V CB 2.099 34.004 31.823 0.136 0.000 1.030 91 V HN 0.864 nan 8.190 nan 0.000 0.427 92 K N 2.468 123.028 120.400 0.265 0.000 2.436 92 K HA 0.259 4.579 4.320 0.000 0.000 0.282 92 K C 0.384 177.045 176.600 0.102 0.000 1.044 92 K CA 0.137 56.547 56.287 0.204 0.000 1.028 92 K CB 0.418 32.999 32.500 0.134 0.000 0.919 92 K HN 0.797 nan 8.250 nan 0.000 0.474 93 S N 3.332 119.053 115.700 0.034 0.000 2.579 93 S HA 0.087 4.557 4.470 0.000 0.000 0.275 93 S C -0.479 174.149 174.600 0.047 0.000 1.345 93 S CA -0.441 57.793 58.200 0.057 0.000 1.031 93 S CB 0.915 64.131 63.200 0.027 0.000 0.892 93 S HN 0.547 nan 8.310 nan 0.000 0.529 94 Q N 0.471 120.318 119.800 0.078 0.000 2.345 94 Q HA 0.275 4.615 4.340 0.000 0.000 0.275 94 Q C -1.196 174.855 176.000 0.084 0.000 1.063 94 Q CA -0.881 54.966 55.803 0.073 0.000 0.819 94 Q CB 1.551 30.337 28.738 0.079 0.000 1.356 94 Q HN 0.512 nan 8.270 nan 0.000 0.418 95 E N 2.230 122.476 120.200 0.077 0.000 2.502 95 E HA 0.021 4.371 4.350 0.000 0.000 0.261 95 E C -2.140 174.523 176.600 0.105 0.000 0.974 95 E CA -0.799 55.647 56.400 0.077 0.000 0.936 95 E CB -0.062 29.679 29.700 0.068 0.000 0.926 95 E HN 0.288 nan 8.360 nan 0.000 0.459 96 P HA 0.095 nan 4.420 nan 0.000 0.276 96 P C -0.617 176.749 177.300 0.110 0.000 1.253 96 P CA -0.055 63.101 63.100 0.094 0.000 0.766 96 P CB 0.025 31.754 31.700 0.048 0.000 0.845 97 F N 4.121 124.079 119.950 0.013 0.000 2.420 97 F HA 0.253 4.780 4.527 0.000 0.000 0.352 97 F C -0.223 175.579 175.800 0.005 0.000 1.108 97 F CA -0.422 57.583 58.000 0.009 0.000 1.162 97 F CB 0.493 39.500 39.000 0.011 0.000 1.118 97 F HN 0.101 nan 8.300 nan 0.000 0.510 98 L N 6.337 127.421 121.223 -0.231 0.000 2.265 98 L HA 0.552 4.892 4.340 0.000 0.000 0.288 98 L C 0.162 177.001 176.870 -0.052 0.000 1.058 98 L CA -0.141 54.633 54.840 -0.109 0.000 0.809 98 L CB 0.787 42.758 42.059 -0.148 0.000 1.179 98 L HN 0.669 nan 8.230 nan 0.000 0.429 99 A N 2.724 125.576 122.820 0.053 0.000 2.311 99 A HA 0.475 4.795 4.320 0.000 0.000 0.334 99 A C 0.571 178.170 177.584 0.026 0.000 1.139 99 A CA -0.536 51.546 52.037 0.075 0.000 0.830 99 A CB 0.208 19.273 19.000 0.107 0.000 1.234 99 A HN 0.899 nan 8.150 nan 0.000 0.483 100 N N -0.976 117.739 118.700 0.025 0.000 2.705 100 N HA -0.173 4.567 4.740 0.000 0.000 0.255 100 N C 0.432 175.939 175.510 -0.005 0.000 1.008 100 N CA -0.001 53.055 53.050 0.010 0.000 0.742 100 N CB -0.676 37.819 38.487 0.012 0.000 0.906 100 N HN 1.147 nan 8.380 nan 0.000 0.541 101 A N 0.000 122.809 122.820 -0.018 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 101 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486