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 2j9d_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGX XXXXXXXXXX DATA SEQUENCE XXXXVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLEH 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 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.907 174.900 0.011 0.000 0.946 -1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 0 S N 0.174 115.881 115.700 0.012 0.000 2.745 0 S HA 0.842 5.312 4.470 -0.000 0.000 0.292 0 S C -0.121 174.487 174.600 0.014 0.000 1.133 0 S CA -0.529 57.678 58.200 0.011 0.000 0.998 0 S CB 1.647 64.852 63.200 0.009 0.000 1.087 0 S HN 0.466 nan 8.310 nan 0.000 0.551 1 M N 1.473 121.080 119.600 0.013 0.000 2.528 1 M HA 0.604 5.084 4.480 -0.000 0.000 0.321 1 M C -0.757 175.550 176.300 0.011 0.000 1.153 1 M CA -0.537 54.771 55.300 0.014 0.000 0.951 1 M CB 1.844 34.453 32.600 0.015 0.000 1.705 1 M HN 0.681 nan 8.290 nan 0.000 0.451 2 K N 1.488 121.894 120.400 0.009 0.000 2.422 2 K HA 0.445 4.765 4.320 -0.000 0.000 0.251 2 K C -1.007 175.596 176.600 0.005 0.000 0.933 2 K CA -0.731 55.560 56.287 0.007 0.000 0.798 2 K CB 2.894 35.396 32.500 0.003 0.000 1.238 2 K HN 0.575 nan 8.250 nan 0.000 0.428 3 K N 1.610 122.016 120.400 0.011 0.000 2.248 3 K HA 0.295 4.615 4.320 -0.000 0.000 0.281 3 K C -0.845 175.764 176.600 0.015 0.000 1.054 3 K CA -0.478 55.816 56.287 0.012 0.000 0.903 3 K CB 0.871 33.384 32.500 0.022 0.000 1.077 3 K HN 0.251 nan 8.250 nan 0.000 0.474 4 V N 5.222 125.132 119.914 -0.007 0.000 2.350 4 V HA 0.204 4.324 4.120 -0.000 0.000 0.276 4 V C -0.424 175.662 176.094 -0.013 0.000 1.028 4 V CA -0.537 61.751 62.300 -0.019 0.000 0.860 4 V CB 1.017 32.800 31.823 -0.067 0.000 0.990 4 V HN 0.836 nan 8.190 nan 0.000 0.453 5 E N 3.679 123.887 120.200 0.013 0.000 2.158 5 E HA 0.736 5.086 4.350 -0.000 0.000 0.271 5 E C -0.480 176.062 176.600 -0.097 0.000 0.911 5 E CA -0.565 55.842 56.400 0.012 0.000 0.767 5 E CB 2.300 32.081 29.700 0.134 0.000 1.120 5 E HN 0.736 nan 8.360 nan 0.000 0.405 6 A N 4.138 126.895 122.820 -0.105 0.000 2.343 6 A HA 0.513 4.833 4.320 -0.000 0.000 0.316 6 A C -0.737 176.770 177.584 -0.127 0.000 1.104 6 A CA -0.740 51.196 52.037 -0.167 0.000 0.768 6 A CB 0.731 19.655 19.000 -0.127 0.000 1.213 6 A HN 0.472 nan 8.150 nan 0.000 0.456 7 I N 4.508 124.976 120.570 -0.170 0.000 2.307 7 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 7 I C 0.102 176.168 176.117 -0.085 0.000 1.021 7 I CA -0.056 61.187 61.300 -0.094 0.000 1.224 7 I CB 0.023 37.982 38.000 -0.068 0.000 1.376 7 I HN 0.701 nan 8.210 nan 0.000 0.470 8 I N 3.340 123.877 120.570 -0.055 0.000 3.239 8 I HA 0.632 4.802 4.170 -0.000 0.000 0.314 8 I C -0.078 176.022 176.117 -0.028 0.000 1.126 8 I CA -1.410 59.862 61.300 -0.046 0.000 0.973 8 I CB 1.740 39.713 38.000 -0.045 0.000 1.252 8 I HN 0.307 nan 8.210 nan 0.000 0.463 9 R N 1.689 122.174 120.500 -0.024 0.000 2.537 9 R HA 0.220 4.560 4.340 -0.000 0.000 0.280 9 R C -1.845 174.447 176.300 -0.012 0.000 1.058 9 R CA -1.149 54.942 56.100 -0.016 0.000 1.057 9 R CB 0.245 30.537 30.300 -0.014 0.000 0.973 9 R HN 0.457 nan 8.270 nan 0.000 0.438 10 P HA -0.213 nan 4.420 nan 0.000 0.218 10 P C 0.744 178.041 177.300 -0.006 0.000 1.148 10 P CA 1.149 64.245 63.100 -0.006 0.000 0.822 10 P CB 0.152 31.850 31.700 -0.003 0.000 0.784 11 E N -0.296 119.901 120.200 -0.006 0.000 2.478 11 E HA -0.121 4.229 4.350 -0.000 0.000 0.198 11 E C 1.046 177.642 176.600 -0.006 0.000 1.046 11 E CA 0.908 57.305 56.400 -0.005 0.000 0.870 11 E CB -0.433 29.265 29.700 -0.004 0.000 0.818 11 E HN 0.166 nan 8.360 nan 0.000 0.527 12 K N 0.541 120.936 120.400 -0.008 0.000 2.374 12 K HA 0.115 4.435 4.320 -0.000 0.000 0.196 12 K C 1.803 178.397 176.600 -0.009 0.000 1.023 12 K CA -0.115 56.166 56.287 -0.010 0.000 1.103 12 K CB -0.042 32.449 32.500 -0.014 0.000 0.848 12 K HN 0.138 nan 8.250 nan 0.000 0.528 13 L N 1.878 123.097 121.223 -0.007 0.000 2.012 13 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 13 L C 1.882 178.751 176.870 -0.002 0.000 1.073 13 L CA 1.984 56.821 54.840 -0.006 0.000 0.748 13 L CB -0.218 41.839 42.059 -0.004 0.000 0.891 13 L HN 0.033 nan 8.230 nan 0.000 0.431 14 E N -0.358 119.841 120.200 -0.001 0.000 2.051 14 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 14 E C 2.238 178.840 176.600 0.003 0.000 0.991 14 E CA 1.552 57.953 56.400 0.002 0.000 0.799 14 E CB -0.536 29.165 29.700 0.001 0.000 0.748 14 E HN 0.527 nan 8.360 nan 0.000 0.449 15 I N 0.656 121.227 120.570 0.001 0.000 2.252 15 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 15 I C 2.212 178.332 176.117 0.004 0.000 1.102 15 I CA 0.841 62.142 61.300 0.002 0.000 1.385 15 I CB -0.311 37.689 38.000 -0.000 0.000 1.064 15 I HN -0.156 nan 8.210 nan 0.000 0.414 16 V N 1.003 120.917 119.914 0.000 0.000 2.295 16 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 16 V C 2.572 178.672 176.094 0.011 0.000 1.049 16 V CA 2.308 64.609 62.300 0.000 0.000 1.024 16 V CB -0.937 30.880 31.823 -0.010 0.000 0.648 16 V HN 0.471 nan 8.190 nan 0.000 0.447 17 K N 0.463 120.870 120.400 0.010 0.000 2.057 17 K HA -0.274 4.046 4.320 -0.000 0.000 0.207 17 K C 2.189 178.804 176.600 0.026 0.000 1.049 17 K CA 1.946 58.244 56.287 0.019 0.000 0.931 17 K CB -0.155 32.353 32.500 0.013 0.000 0.714 17 K HN 0.290 nan 8.250 nan 0.000 0.440 18 K N 0.684 121.095 120.400 0.019 0.000 2.025 18 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 18 K C 1.802 178.417 176.600 0.026 0.000 1.049 18 K CA 1.604 57.903 56.287 0.019 0.000 0.933 18 K CB -0.586 31.921 32.500 0.012 0.000 0.714 18 K HN 0.236 nan 8.250 nan 0.000 0.438 19 A N 0.785 123.622 122.820 0.027 0.000 1.908 19 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 19 A C 2.273 179.899 177.584 0.069 0.000 1.181 19 A CA 1.754 53.813 52.037 0.037 0.000 0.627 19 A CB -0.779 18.238 19.000 0.028 0.000 0.818 19 A HN 0.334 nan 8.150 nan 0.000 0.445 20 L N -0.967 120.305 121.223 0.082 0.000 2.046 20 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 20 L C 2.920 179.888 176.870 0.163 0.000 1.077 20 L CA 1.469 56.407 54.840 0.163 0.000 0.747 20 L CB -0.451 41.681 42.059 0.121 0.000 0.896 20 L HN 0.478 nan 8.230 nan 0.000 0.432 21 S N -0.269 115.481 115.700 0.083 0.000 2.356 21 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 21 S C 1.633 176.237 174.600 0.007 0.000 1.032 21 S CA 1.690 59.914 58.200 0.040 0.000 1.005 21 S CB -0.209 63.007 63.200 0.026 0.000 0.867 21 S HN 0.393 nan 8.310 nan 0.000 0.449 22 D N 1.009 121.417 120.400 0.014 0.000 2.178 22 D HA 0.037 4.677 4.640 -0.000 0.000 0.201 22 D C 1.742 178.028 176.300 -0.023 0.000 0.980 22 D CA 1.142 55.140 54.000 -0.003 0.000 0.842 22 D CB -0.317 40.487 40.800 0.007 0.000 0.948 22 D HN 0.469 nan 8.370 nan 0.000 0.472 23 A N -0.844 121.971 122.820 -0.008 0.000 2.251 23 A HA 0.447 4.767 4.320 -0.000 0.000 0.209 23 A C 1.702 179.096 177.584 -0.316 0.000 1.187 23 A CA 0.996 52.997 52.037 -0.059 0.000 0.823 23 A CB -0.077 18.993 19.000 0.116 0.000 0.846 23 A HN 0.239 nan 8.150 nan 0.000 0.486 24 G N -2.181 106.453 108.800 -0.277 0.000 2.159 24 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.227 24 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.227 24 G C -0.118 174.514 174.900 -0.446 0.000 0.986 24 G CA 0.136 45.019 45.100 -0.361 0.000 0.651 24 G HN 0.490 nan 8.290 nan 0.000 0.523 25 Y N 0.826 121.125 120.300 -0.002 0.000 2.700 25 Y HA 0.440 4.990 4.550 -0.000 0.000 0.333 25 Y C 1.548 177.447 175.900 -0.001 0.000 1.036 25 Y CA -0.300 57.799 58.100 -0.001 0.000 1.287 25 Y CB 1.113 39.572 38.460 -0.002 0.000 1.132 25 Y HN 0.291 nan 8.280 nan 0.000 0.510 26 V N -0.644 119.326 119.914 0.093 0.000 3.431 26 V HA 0.379 4.499 4.120 -0.000 0.000 0.253 26 V C 1.061 177.189 176.094 0.057 0.000 1.184 26 V CA 0.426 62.760 62.300 0.057 0.000 1.104 26 V CB -0.024 31.812 31.823 0.021 0.000 0.799 26 V HN 0.677 nan 8.190 nan 0.000 0.462 27 G N 2.972 111.813 108.800 0.068 0.000 2.444 27 G HA2 0.600 4.560 3.960 -0.000 0.000 0.303 27 G HA3 0.600 4.560 3.960 -0.000 0.000 0.303 27 G C -0.462 174.469 174.900 0.052 0.000 1.032 27 G CA -0.229 44.902 45.100 0.052 0.000 1.137 27 G HN 0.709 nan 8.290 nan 0.000 0.430 28 M N 0.649 120.272 119.600 0.037 0.000 2.531 28 M HA 0.716 5.196 4.480 -0.000 0.000 0.286 28 M C -0.978 175.333 176.300 0.019 0.000 1.232 28 M CA -0.717 54.598 55.300 0.026 0.000 0.877 28 M CB 2.329 34.943 32.600 0.023 0.000 1.726 28 M HN 0.045 nan 8.290 nan 0.000 0.463 29 T N 1.867 116.430 114.554 0.014 0.000 2.797 29 T HA 0.696 5.046 4.350 -0.000 0.000 0.279 29 T C -0.958 173.748 174.700 0.010 0.000 0.991 29 T CA -0.560 61.547 62.100 0.012 0.000 0.979 29 T CB 1.737 70.613 68.868 0.013 0.000 0.943 29 T HN 0.529 nan 8.240 nan 0.000 0.444 30 V N 3.231 123.150 119.914 0.009 0.000 2.540 30 V HA 0.671 4.791 4.120 -0.000 0.000 0.302 30 V C -0.370 175.729 176.094 0.008 0.000 1.035 30 V CA -0.724 61.580 62.300 0.007 0.000 0.873 30 V CB 2.078 33.904 31.823 0.005 0.000 0.992 30 V HN 1.035 nan 8.190 nan 0.000 0.428 31 S N 2.970 118.675 115.700 0.008 0.000 2.548 31 S HA 0.575 5.045 4.470 -0.000 0.000 0.286 31 S C -0.848 173.757 174.600 0.009 0.000 1.098 31 S CA -1.011 57.195 58.200 0.010 0.000 0.930 31 S CB 2.016 65.225 63.200 0.013 0.000 1.070 31 S HN 0.726 nan 8.310 nan 0.000 0.480 32 E N 1.559 121.764 120.200 0.008 0.000 2.130 32 E HA 0.478 4.828 4.350 -0.000 0.000 0.284 32 E C -0.132 176.474 176.600 0.010 0.000 1.018 32 E CA -0.570 55.834 56.400 0.007 0.000 0.817 32 E CB 1.052 30.756 29.700 0.006 0.000 1.078 32 E HN 0.508 nan 8.360 nan 0.000 0.396 33 V N 0.128 120.049 119.914 0.011 0.000 3.164 33 V HA 0.618 4.738 4.120 -0.000 0.000 0.313 33 V C -0.694 175.408 176.094 0.013 0.000 1.188 33 V CA -1.071 61.237 62.300 0.015 0.000 1.058 33 V CB 2.037 33.874 31.823 0.022 0.000 1.110 33 V HN 0.448 nan 8.190 nan 0.000 0.453 34 K N -0.235 120.174 120.400 0.015 0.000 2.371 34 K HA 0.828 5.148 4.320 -0.000 0.000 0.251 34 K C -0.261 176.350 176.600 0.018 0.000 0.934 34 K CA -0.083 56.212 56.287 0.014 0.000 0.798 34 K CB 2.254 34.761 32.500 0.011 0.000 1.204 34 K HN 1.232 nan 8.250 nan 0.000 0.427 35 G N 0.859 109.669 108.800 0.017 0.000 2.911 35 G HA2 0.383 4.343 3.960 -0.000 0.000 0.299 35 G HA3 0.383 4.343 3.960 -0.000 0.000 0.299 35 G C -1.200 173.710 174.900 0.015 0.000 1.283 35 G CA -0.686 44.427 45.100 0.021 0.000 0.805 35 G HN 0.248 nan 8.290 nan 0.000 0.548 36 R N -0.181 120.329 120.500 0.017 0.000 2.490 36 R HA 0.640 4.980 4.340 -0.000 0.000 0.278 36 R C 0.654 176.959 176.300 0.008 0.000 1.069 36 R CA 0.699 56.807 56.100 0.013 0.000 1.080 36 R CB 0.405 30.714 30.300 0.015 0.000 1.030 36 R HN 1.809 nan 8.270 nan 0.000 0.491 54 D N 2.825 123.228 120.400 0.004 0.000 2.753 54 D HA 0.304 4.944 4.640 -0.000 0.000 0.291 54 D C 0.418 176.721 176.300 0.006 0.000 1.075 54 D CA 0.645 54.647 54.000 0.005 0.000 0.946 54 D CB 0.482 41.285 40.800 0.005 0.000 1.376 54 D HN 0.546 nan 8.370 nan 0.000 0.482 55 L N 2.399 123.625 121.223 0.006 0.000 2.305 55 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 55 L C 0.190 177.064 176.870 0.006 0.000 1.085 55 L CA -0.676 54.168 54.840 0.007 0.000 0.813 55 L CB 1.366 43.430 42.059 0.008 0.000 1.157 55 L HN 0.183 nan 8.230 nan 0.000 0.436 56 I N 1.244 121.818 120.570 0.006 0.000 2.750 56 I HA 0.647 4.817 4.170 -0.000 0.000 0.308 56 I C -2.552 173.568 176.117 0.005 0.000 1.016 56 I CA -2.893 58.410 61.300 0.005 0.000 1.098 56 I CB 1.668 39.670 38.000 0.003 0.000 1.279 56 I HN 0.271 nan 8.210 nan 0.000 0.454 57 P HA 0.232 nan 4.420 nan 0.000 0.271 57 P C -1.211 176.090 177.300 0.002 0.000 1.216 57 P CA -0.080 63.022 63.100 0.003 0.000 0.771 57 P CB 0.510 32.212 31.700 0.002 0.000 0.864 58 K N 1.388 121.789 120.400 0.003 0.000 2.466 58 K HA 0.624 4.944 4.320 -0.000 0.000 0.260 58 K C -1.139 175.460 176.600 -0.000 0.000 1.011 58 K CA -0.994 55.292 56.287 -0.001 0.000 0.871 58 K CB 2.034 34.534 32.500 0.001 0.000 1.404 58 K HN 0.055 nan 8.250 nan 0.000 0.450 59 V N 1.480 121.391 119.914 -0.005 0.000 2.495 59 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 59 V C -0.279 175.811 176.094 -0.008 0.000 1.031 59 V CA -0.840 61.458 62.300 -0.005 0.000 0.871 59 V CB 1.815 33.634 31.823 -0.007 0.000 0.988 59 V HN 0.542 nan 8.190 nan 0.000 0.432 60 K N 5.413 125.813 120.400 -0.000 0.000 2.240 60 K HA 0.606 4.926 4.320 -0.000 0.000 0.271 60 K C -1.119 175.479 176.600 -0.002 0.000 1.018 60 K CA -0.468 55.819 56.287 0.001 0.000 0.874 60 K CB 0.938 33.451 32.500 0.021 0.000 1.098 60 K HN 0.594 nan 8.250 nan 0.000 0.458 61 I N 3.616 124.178 120.570 -0.014 0.000 2.392 61 I HA 0.218 4.388 4.170 -0.000 0.000 0.295 61 I C -0.324 175.787 176.117 -0.010 0.000 0.985 61 I CA -0.549 60.743 61.300 -0.013 0.000 1.221 61 I CB 1.724 39.710 38.000 -0.023 0.000 1.366 61 I HN 0.534 nan 8.210 nan 0.000 0.467 62 E N 7.355 127.555 120.200 -0.001 0.000 2.218 62 E HA 0.572 4.922 4.350 -0.000 0.000 0.263 62 E C -1.344 175.256 176.600 -0.001 0.000 0.879 62 E CA -0.701 55.701 56.400 0.004 0.000 0.762 62 E CB 2.386 32.096 29.700 0.016 0.000 1.166 62 E HN 0.434 nan 8.360 nan 0.000 0.415 63 L N -0.418 120.798 121.223 -0.012 0.000 2.410 63 L HA 0.746 5.086 4.340 -0.000 0.000 0.270 63 L C -0.869 175.994 176.870 -0.012 0.000 0.983 63 L CA -1.279 53.554 54.840 -0.012 0.000 0.822 63 L CB 1.476 43.517 42.059 -0.030 0.000 1.285 63 L HN 0.169 nan 8.230 nan 0.000 0.409 64 V N 4.079 123.998 119.914 0.007 0.000 2.370 64 V HA 0.634 4.754 4.120 -0.000 0.000 0.279 64 V C 0.327 176.434 176.094 0.022 0.000 1.029 64 V CA -0.280 62.026 62.300 0.011 0.000 0.870 64 V CB 1.506 33.339 31.823 0.017 0.000 0.984 64 V HN 0.700 nan 8.190 nan 0.000 0.451 65 V N 2.244 122.166 119.914 0.013 0.000 3.160 65 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 65 V C -0.299 175.815 176.094 0.033 0.000 1.181 65 V CA -1.485 60.837 62.300 0.036 0.000 1.047 65 V CB 1.926 33.750 31.823 0.002 0.000 1.068 65 V HN 0.675 nan 8.190 nan 0.000 0.441 66 K N 1.227 121.659 120.400 0.053 0.000 2.485 66 K HA 0.067 4.387 4.320 -0.000 0.000 0.277 66 K C 1.198 177.816 176.600 0.029 0.000 0.990 66 K CA 0.213 56.524 56.287 0.041 0.000 0.994 66 K CB 0.506 33.036 32.500 0.051 0.000 0.906 66 K HN 0.877 nan 8.250 nan 0.000 0.488 67 E N 3.241 123.453 120.200 0.020 0.000 2.147 67 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 67 E C 1.354 177.963 176.600 0.015 0.000 1.005 67 E CA 1.939 58.346 56.400 0.013 0.000 0.810 67 E CB 0.193 29.901 29.700 0.012 0.000 0.736 67 E HN 0.724 nan 8.360 nan 0.000 0.460 68 E N -0.326 119.889 120.200 0.024 0.000 2.265 68 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 68 E C 0.922 177.546 176.600 0.039 0.000 0.996 68 E CA 1.200 57.617 56.400 0.029 0.000 0.832 68 E CB -0.056 29.663 29.700 0.032 0.000 0.756 68 E HN 0.127 nan 8.360 nan 0.000 0.491 69 D N 0.656 121.084 120.400 0.047 0.000 2.350 69 D HA 0.037 4.677 4.640 -0.000 0.000 0.213 69 D C 1.866 178.148 176.300 -0.031 0.000 1.031 69 D CA 0.082 54.119 54.000 0.062 0.000 0.861 69 D CB 0.621 41.515 40.800 0.158 0.000 0.926 69 D HN 0.070 nan 8.370 nan 0.000 0.520 70 V N 1.417 121.310 119.914 -0.034 0.000 2.255 70 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 70 V C 1.854 177.911 176.094 -0.061 0.000 1.051 70 V CA 1.781 64.044 62.300 -0.061 0.000 1.018 70 V CB -0.293 31.511 31.823 -0.033 0.000 0.641 70 V HN 0.072 nan 8.190 nan 0.000 0.445 71 D N -0.013 120.369 120.400 -0.029 0.000 2.123 71 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 71 D C 2.059 178.343 176.300 -0.027 0.000 0.992 71 D CA 1.638 55.625 54.000 -0.022 0.000 0.833 71 D CB -0.520 40.276 40.800 -0.005 0.000 0.954 71 D HN 0.450 nan 8.370 nan 0.000 0.455 72 N N 0.195 118.886 118.700 -0.015 0.000 2.120 72 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 72 N C 1.691 177.168 175.510 -0.055 0.000 1.024 72 N CA 0.872 53.925 53.050 0.005 0.000 0.852 72 N CB -0.202 38.336 38.487 0.084 0.000 1.003 72 N HN -0.028 nan 8.380 nan 0.000 0.424 73 V N 1.000 120.804 119.914 -0.183 0.000 2.287 73 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 73 V C 2.301 178.304 176.094 -0.152 0.000 1.053 73 V CA 1.529 63.654 62.300 -0.290 0.000 1.027 73 V CB -0.490 31.071 31.823 -0.436 0.000 0.646 73 V HN 0.348 nan 8.190 nan 0.000 0.447 74 I N 0.060 120.563 120.570 -0.111 0.000 2.163 74 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 74 I C 2.335 178.418 176.117 -0.057 0.000 1.085 74 I CA 1.695 62.948 61.300 -0.079 0.000 1.347 74 I CB -0.550 37.413 38.000 -0.060 0.000 1.044 74 I HN 0.342 nan 8.210 nan 0.000 0.408 75 D N 1.049 121.424 120.400 -0.041 0.000 2.104 75 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 75 D C 2.225 178.514 176.300 -0.020 0.000 0.994 75 D CA 1.470 55.456 54.000 -0.023 0.000 0.830 75 D CB -0.303 40.492 40.800 -0.008 0.000 0.959 75 D HN 0.334 nan 8.370 nan 0.000 0.452 76 I N 0.647 121.206 120.570 -0.017 0.000 2.179 76 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 76 I C 2.441 178.546 176.117 -0.019 0.000 1.088 76 I CA 0.791 62.088 61.300 -0.004 0.000 1.357 76 I CB -0.149 37.862 38.000 0.019 0.000 1.051 76 I HN -0.028 nan 8.210 nan 0.000 0.409 77 I N -0.139 120.407 120.570 -0.041 0.000 2.179 77 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 77 I C 2.694 178.786 176.117 -0.042 0.000 1.088 77 I CA 1.223 62.495 61.300 -0.047 0.000 1.357 77 I CB -0.421 37.538 38.000 -0.069 0.000 1.051 77 I HN 0.370 nan 8.210 nan 0.000 0.409 78 C N 0.445 119.719 119.300 -0.043 0.000 2.432 78 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 78 C C 2.748 177.722 174.990 -0.026 0.000 1.249 78 C CA 0.955 59.950 59.018 -0.039 0.000 1.725 78 C CB -0.970 26.748 27.740 -0.037 0.000 2.028 78 C HN 0.490 nan 8.230 nan 0.000 0.477 79 E N 0.631 120.820 120.200 -0.019 0.000 2.070 79 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 79 E C 1.499 178.092 176.600 -0.011 0.000 1.004 79 E CA 1.688 58.080 56.400 -0.012 0.000 0.805 79 E CB -0.104 29.593 29.700 -0.006 0.000 0.744 79 E HN 0.689 nan 8.360 nan 0.000 0.451 80 N N -1.199 117.494 118.700 -0.012 0.000 2.392 80 N HA 0.068 4.808 4.740 -0.000 0.000 0.177 80 N C 0.960 176.462 175.510 -0.014 0.000 1.066 80 N CA 0.622 53.666 53.050 -0.010 0.000 0.895 80 N CB 0.548 39.032 38.487 -0.005 0.000 0.988 80 N HN 0.081 nan 8.380 nan 0.000 0.457 81 A N 1.013 123.820 122.820 -0.022 0.000 2.169 81 A HA 0.073 4.393 4.320 -0.000 0.000 0.210 81 A C 0.876 178.445 177.584 -0.024 0.000 1.168 81 A CA -0.169 51.853 52.037 -0.026 0.000 0.813 81 A CB -0.104 18.874 19.000 -0.037 0.000 0.861 81 A HN 0.271 nan 8.150 nan 0.000 0.481 82 R N 0.135 120.621 120.500 -0.023 0.000 2.594 82 R HA 0.360 4.700 4.340 -0.000 0.000 0.272 82 R C 0.422 176.712 176.300 -0.015 0.000 1.074 82 R CA 0.806 56.894 56.100 -0.020 0.000 1.105 82 R CB 0.160 30.448 30.300 -0.019 0.000 1.008 82 R HN 0.127 nan 8.270 nan 0.000 0.472 83 T N -2.417 112.129 114.554 -0.014 0.000 2.969 83 T HA 0.258 4.608 4.350 -0.000 0.000 0.258 83 T C 1.262 175.957 174.700 -0.009 0.000 0.962 83 T CA 0.190 62.283 62.100 -0.010 0.000 0.903 83 T CB 0.463 69.325 68.868 -0.010 0.000 1.177 83 T HN 0.938 nan 8.240 nan 0.000 0.511 84 G N 1.503 110.297 108.800 -0.010 0.000 2.176 84 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 84 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 84 G C -0.217 174.679 174.900 -0.007 0.000 0.979 84 G CA -0.015 45.080 45.100 -0.008 0.000 0.641 84 G HN 0.716 nan 8.290 nan 0.000 0.530 85 N N 1.088 119.783 118.700 -0.008 0.000 2.430 85 N HA 0.595 5.335 4.740 -0.000 0.000 0.298 85 N C -2.735 172.770 175.510 -0.008 0.000 1.130 85 N CA -1.745 51.301 53.050 -0.007 0.000 0.894 85 N CB 1.423 39.906 38.487 -0.006 0.000 1.209 85 N HN -0.037 nan 8.380 nan 0.000 0.503 86 P HA 0.070 nan 4.420 nan 0.000 0.264 86 P C 0.557 177.853 177.300 -0.006 0.000 1.183 86 P CA 0.777 63.874 63.100 -0.005 0.000 0.763 86 P CB 0.433 32.131 31.700 -0.002 0.000 0.807 87 G N 2.460 111.255 108.800 -0.008 0.000 2.148 87 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.203 87 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.203 87 G C 0.768 175.657 174.900 -0.017 0.000 0.993 87 G CA -0.008 45.086 45.100 -0.010 0.000 0.661 87 G HN 0.436 nan 8.290 nan 0.000 0.518 88 D N 0.580 120.967 120.400 -0.022 0.000 2.219 88 D HA 0.373 5.013 4.640 -0.000 0.000 0.205 88 D C 1.802 178.076 176.300 -0.044 0.000 0.970 88 D CA 2.543 56.526 54.000 -0.029 0.000 0.851 88 D CB 0.032 40.815 40.800 -0.029 0.000 0.943 88 D HN 1.688 nan 8.370 nan 0.000 0.488 89 G N -0.631 108.139 108.800 -0.050 0.000 2.422 89 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.607 89 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.607 89 G C -1.114 173.715 174.900 -0.118 0.000 1.270 89 G CA -0.815 44.239 45.100 -0.078 0.000 0.992 89 G HN 0.093 nan 8.290 nan 0.000 0.499 90 K N -0.874 119.401 120.400 -0.210 0.000 2.508 90 K HA 0.692 5.012 4.320 -0.000 0.000 0.260 90 K C -0.953 175.304 176.600 -0.572 0.000 0.949 90 K CA -0.840 55.241 56.287 -0.342 0.000 0.834 90 K CB 2.594 34.884 32.500 -0.350 0.000 1.365 90 K HN 0.481 nan 8.250 nan 0.000 0.437 91 I N 2.184 122.430 120.570 -0.540 0.000 2.465 91 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 91 I C -1.123 174.707 176.117 -0.479 0.000 1.014 91 I CA -0.838 60.177 61.300 -0.476 0.000 1.093 91 I CB 0.960 38.831 38.000 -0.216 0.000 1.267 91 I HN 0.332 nan 8.210 nan 0.000 0.431 92 F N 4.957 124.895 119.950 -0.019 0.000 2.508 92 F HA 0.578 5.105 4.527 0.000 0.000 0.325 92 F C -0.086 175.702 175.800 -0.021 0.000 1.090 92 F CA -1.195 56.794 58.000 -0.017 0.000 0.945 92 F CB 1.660 40.652 39.000 -0.014 0.000 1.156 92 F HN -0.062 nan 8.300 nan 0.000 0.463 93 V N 4.671 124.689 119.914 0.174 0.000 2.384 93 V HA 0.496 4.616 4.120 -0.000 0.000 0.287 93 V C -0.144 175.993 176.094 0.072 0.000 1.020 93 V CA -0.622 61.729 62.300 0.085 0.000 0.850 93 V CB 1.515 33.365 31.823 0.044 0.000 0.987 93 V HN 0.577 nan 8.190 nan 0.000 0.436 94 I N 7.054 127.656 120.570 0.053 0.000 2.465 94 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 94 I C -2.313 173.816 176.117 0.018 0.000 1.014 94 I CA -2.200 59.119 61.300 0.031 0.000 1.093 94 I CB 2.968 40.987 38.000 0.032 0.000 1.267 94 I HN 0.430 nan 8.210 nan 0.000 0.431 95 P HA 0.080 nan 4.420 nan 0.000 0.268 95 P C -0.794 176.510 177.300 0.008 0.000 1.204 95 P CA -0.026 63.079 63.100 0.008 0.000 0.768 95 P CB 1.112 32.815 31.700 0.004 0.000 0.842 96 V N 4.400 124.319 119.914 0.008 0.000 2.409 96 V HA 0.151 4.271 4.120 -0.000 0.000 0.291 96 V C 1.309 177.408 176.094 0.007 0.000 1.020 96 V CA -0.112 62.193 62.300 0.008 0.000 0.848 96 V CB 1.245 33.074 31.823 0.010 0.000 0.990 96 V HN 0.528 nan 8.190 nan 0.000 0.430 97 E N 3.358 123.562 120.200 0.006 0.000 2.318 97 E HA 0.166 4.516 4.350 -0.000 0.000 0.193 97 E C 0.776 177.380 176.600 0.006 0.000 0.998 97 E CA 0.304 56.707 56.400 0.005 0.000 0.859 97 E CB 0.683 30.386 29.700 0.004 0.000 0.812 97 E HN 0.464 nan 8.360 nan 0.000 0.492 98 R N 0.286 120.790 120.500 0.007 0.000 2.604 98 R HA 0.385 4.725 4.340 -0.000 0.000 0.270 98 R C -2.102 174.203 176.300 0.009 0.000 1.052 98 R CA -0.425 55.679 56.100 0.007 0.000 0.902 98 R CB 2.449 32.752 30.300 0.006 0.000 1.233 98 R HN -0.035 nan 8.270 nan 0.000 0.455 99 V N 4.656 124.576 119.914 0.010 0.000 2.577 99 V HA 0.657 4.777 4.120 -0.000 0.000 0.303 99 V C -1.487 174.613 176.094 0.010 0.000 1.042 99 V CA -0.381 61.925 62.300 0.011 0.000 0.872 99 V CB 1.987 33.818 31.823 0.014 0.000 0.998 99 V HN 0.493 nan 8.190 nan 0.000 0.423 100 V N 6.811 126.731 119.914 0.009 0.000 2.588 100 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 100 V C -0.029 176.070 176.094 0.008 0.000 1.042 100 V CA -0.859 61.446 62.300 0.008 0.000 0.877 100 V CB 1.864 33.691 31.823 0.007 0.000 0.996 100 V HN 0.979 nan 8.190 nan 0.000 0.425 101 R N 3.111 123.616 120.500 0.008 0.000 2.267 101 R HA 0.391 4.731 4.340 -0.000 0.000 0.319 101 R C 0.633 176.937 176.300 0.007 0.000 1.067 101 R CA -0.142 55.963 56.100 0.008 0.000 0.936 101 R CB 1.253 31.558 30.300 0.008 0.000 1.006 101 R HN 0.568 nan 8.270 nan 0.000 0.452 102 V N 5.100 125.018 119.914 0.006 0.000 2.343 102 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 102 V C 2.405 178.502 176.094 0.005 0.000 1.051 102 V CA 2.280 64.583 62.300 0.006 0.000 1.036 102 V CB -0.618 31.208 31.823 0.006 0.000 0.654 102 V HN 0.798 nan 8.190 nan 0.000 0.451 103 R N 0.179 120.682 120.500 0.005 0.000 2.075 103 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 103 R C 2.236 178.538 176.300 0.004 0.000 1.126 103 R CA 2.002 58.104 56.100 0.004 0.000 0.963 103 R CB -0.211 30.091 30.300 0.004 0.000 0.858 103 R HN 0.689 nan 8.270 nan 0.000 0.435 104 T N -3.090 111.466 114.554 0.004 0.000 3.022 104 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 104 T C 0.619 175.321 174.700 0.004 0.000 1.060 104 T CA 0.032 62.134 62.100 0.004 0.000 1.013 104 T CB 0.243 69.113 68.868 0.004 0.000 0.982 104 T HN 0.243 nan 8.240 nan 0.000 0.508 105 K N 0.924 121.327 120.400 0.004 0.000 3.274 105 K HA -0.178 4.142 4.320 -0.000 0.000 0.305 105 K C -0.271 176.332 176.600 0.005 0.000 1.225 105 K CA 0.864 57.154 56.287 0.004 0.000 0.904 105 K CB -1.532 30.970 32.500 0.004 0.000 1.227 105 K HN 0.660 nan 8.250 nan 0.000 0.453 106 E N 1.004 121.207 120.200 0.005 0.000 2.436 106 E HA 0.008 4.358 4.350 -0.000 0.000 0.262 106 E C 0.216 176.820 176.600 0.006 0.000 1.063 106 E CA 0.612 57.016 56.400 0.005 0.000 0.944 106 E CB 0.522 30.225 29.700 0.005 0.000 0.950 106 E HN 0.136 nan 8.360 nan 0.000 0.444 107 E N 0.047 120.251 120.200 0.007 0.000 2.393 107 E HA 0.443 4.793 4.350 -0.000 0.000 0.265 107 E C 0.397 177.003 176.600 0.009 0.000 0.941 107 E CA -0.516 55.888 56.400 0.007 0.000 0.801 107 E CB 1.632 31.336 29.700 0.007 0.000 1.313 107 E HN 0.629 nan 8.360 nan 0.000 0.435 108 G N 1.214 110.020 108.800 0.010 0.000 2.602 108 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.306 108 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.306 108 G C 0.640 175.548 174.900 0.013 0.000 1.301 108 G CA 0.911 46.018 45.100 0.011 0.000 0.974 108 G HN 0.574 nan 8.290 nan 0.000 0.547 109 K N 0.497 120.905 120.400 0.013 0.000 2.152 109 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 109 K C 2.515 179.123 176.600 0.013 0.000 1.048 109 K CA 1.937 58.233 56.287 0.015 0.000 0.933 109 K CB -0.156 32.353 32.500 0.014 0.000 0.721 109 K HN 0.535 nan 8.250 nan 0.000 0.447 110 E N 0.501 120.707 120.200 0.010 0.000 2.106 110 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 110 E C 1.855 178.461 176.600 0.009 0.000 0.984 110 E CA 1.223 57.628 56.400 0.008 0.000 0.806 110 E CB -0.149 29.554 29.700 0.006 0.000 0.750 110 E HN 0.334 nan 8.360 nan 0.000 0.458 111 A N 0.442 123.268 122.820 0.010 0.000 2.067 111 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 111 A C 2.031 179.624 177.584 0.015 0.000 1.158 111 A CA 0.830 52.873 52.037 0.011 0.000 0.661 111 A CB -0.431 18.575 19.000 0.011 0.000 0.801 111 A HN 0.200 nan 8.150 nan 0.000 0.452 112 L N -0.211 121.023 121.223 0.018 0.000 2.313 112 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 112 L C -0.085 176.799 176.870 0.023 0.000 1.119 112 L CA -0.165 54.690 54.840 0.025 0.000 0.809 112 L CB -0.275 41.804 42.059 0.032 0.000 0.933 112 L HN 0.229 nan 8.230 nan 0.000 0.449 113 L N 1.016 122.248 121.223 0.015 0.000 2.462 113 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 113 L C 0.309 177.184 176.870 0.009 0.000 1.166 113 L CA 0.660 55.506 54.840 0.009 0.000 0.880 113 L CB 0.095 42.156 42.059 0.003 0.000 1.142 113 L HN 0.049 nan 8.230 nan 0.000 0.473 114 E N 1.607 121.812 120.200 0.008 0.000 2.231 114 E HA 0.583 4.933 4.350 -0.000 0.000 0.277 114 E C -0.082 176.520 176.600 0.003 0.000 0.999 114 E CA 0.020 56.425 56.400 0.008 0.000 0.827 114 E CB 0.867 30.574 29.700 0.012 0.000 1.101 114 E HN 0.721 nan 8.360 nan 0.000 0.393 115 H N 0.000 119.072 119.070 0.003 0.000 2.539 115 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 115 H CA 0.000 56.048 56.048 0.001 0.000 1.023 115 H CB 0.000 29.763 29.762 0.001 0.000 1.292 115 H HN 0.000 nan 8.280 nan 0.000 0.496