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 1m1f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MERGEIWLVS LDPTAGHEQQ GTRPVLIVTP AAFNRVTRLP VVVPVTSXXX DATA SEQUENCE XXRTAGFAVS LDGVGIRTTG VVRCDQPRTI DMKARGGKRL ERVPETIMNE DATA SEQUENCE VLGRLSTILT 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 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.392 55.300 0.153 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 E N 2.974 123.268 120.200 0.157 0.000 2.242 2 E HA 0.384 4.734 4.350 0.000 0.000 0.275 2 E C -0.653 176.003 176.600 0.093 0.000 1.002 2 E CA -0.793 55.671 56.400 0.107 0.000 0.841 2 E CB 2.042 31.804 29.700 0.103 0.000 1.109 2 E HN 0.722 nan 8.360 nan 0.000 0.394 3 R N 0.205 120.737 120.500 0.052 0.000 2.537 3 R HA 0.056 4.396 4.340 0.000 0.000 0.281 3 R C 0.816 177.148 176.300 0.054 0.000 0.988 3 R CA 1.499 57.619 56.100 0.033 0.000 1.077 3 R CB -0.172 30.133 30.300 0.007 0.000 0.932 3 R HN 0.800 nan 8.270 nan 0.000 0.409 4 G N 2.647 111.482 108.800 0.059 0.000 2.194 4 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 4 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 4 G C -0.281 174.677 174.900 0.097 0.000 0.987 4 G CA 0.136 45.274 45.100 0.064 0.000 0.635 4 G HN 0.653 nan 8.290 nan 0.000 0.520 5 E N 0.186 120.480 120.200 0.157 0.000 2.331 5 E HA 0.545 4.895 4.350 0.000 0.000 0.272 5 E C 0.248 177.021 176.600 0.289 0.000 1.036 5 E CA -0.375 56.163 56.400 0.231 0.000 0.864 5 E CB 1.269 31.224 29.700 0.425 0.000 1.035 5 E HN 0.380 nan 8.360 nan 0.000 0.408 6 I N 2.859 123.544 120.570 0.192 0.000 2.331 6 I HA 0.252 4.423 4.170 0.000 0.000 0.292 6 I C -0.767 175.458 176.117 0.180 0.000 0.998 6 I CA -0.494 60.919 61.300 0.187 0.000 1.267 6 I CB 0.611 38.658 38.000 0.079 0.000 1.386 6 I HN 0.368 nan 8.210 nan 0.000 0.476 7 W N 6.403 127.709 121.300 0.009 0.000 2.736 7 W HA 0.490 5.150 4.660 0.001 0.000 0.335 7 W C -0.812 175.712 176.519 0.009 0.000 1.059 7 W CA -0.705 56.645 57.345 0.010 0.000 1.226 7 W CB 1.403 30.870 29.460 0.012 0.000 1.416 7 W HN 0.156 nan 8.180 nan 0.000 0.505 8 L N 4.313 125.645 121.223 0.182 0.000 2.265 8 L HA 0.777 5.117 4.340 0.000 0.000 0.288 8 L C -0.919 176.042 176.870 0.151 0.000 1.058 8 L CA -0.463 54.450 54.840 0.122 0.000 0.809 8 L CB 0.634 42.725 42.059 0.054 0.000 1.179 8 L HN 0.273 nan 8.230 nan 0.000 0.429 9 V N 4.038 124.023 119.914 0.119 0.000 3.048 9 V HA 0.452 4.572 4.120 0.000 0.000 0.303 9 V C -0.673 175.459 176.094 0.063 0.000 1.214 9 V CA -0.497 61.864 62.300 0.102 0.000 0.984 9 V CB 2.673 34.562 31.823 0.110 0.000 1.054 9 V HN 0.848 nan 8.190 nan 0.000 0.430 10 S N 4.856 120.586 115.700 0.049 0.000 2.481 10 S HA 0.372 4.842 4.470 0.000 0.000 0.276 10 S C 0.739 175.354 174.600 0.026 0.000 1.247 10 S CA -0.334 57.886 58.200 0.033 0.000 1.053 10 S CB 0.330 63.547 63.200 0.027 0.000 0.925 10 S HN 0.643 nan 8.310 nan 0.000 0.491 11 L N 3.283 124.519 121.223 0.021 0.000 2.567 11 L HA 0.216 4.557 4.340 0.000 0.000 0.225 11 L C 0.498 177.373 176.870 0.008 0.000 1.119 11 L CA 0.017 54.866 54.840 0.014 0.000 0.871 11 L CB -0.093 41.975 42.059 0.014 0.000 1.036 11 L HN 0.526 nan 8.230 nan 0.000 0.459 12 D N 0.850 121.255 120.400 0.009 0.000 2.344 12 D HA 0.261 4.901 4.640 0.000 0.000 0.244 12 D C -1.947 174.354 176.300 0.003 0.000 1.134 12 D CA -0.892 53.111 54.000 0.005 0.000 0.930 12 D CB 0.563 41.366 40.800 0.005 0.000 1.175 12 D HN -0.054 nan 8.370 nan 0.000 0.437 13 P HA 0.292 nan 4.420 nan 0.000 0.281 13 P C -0.443 176.854 177.300 -0.005 0.000 1.249 13 P CA -0.475 62.623 63.100 -0.003 0.000 0.810 13 P CB 0.981 32.678 31.700 -0.005 0.000 1.008 14 T N -2.069 112.480 114.554 -0.008 0.000 2.864 14 T HA 0.834 5.185 4.350 0.000 0.000 0.289 14 T C -0.962 173.727 174.700 -0.018 0.000 1.082 14 T CA -1.006 61.089 62.100 -0.010 0.000 1.009 14 T CB 1.484 70.349 68.868 -0.005 0.000 1.234 14 T HN 0.386 nan 8.240 nan 0.000 0.526 15 A N -0.010 122.797 122.820 -0.021 0.000 2.337 15 A HA 0.893 5.213 4.320 0.000 0.000 0.329 15 A C 1.170 178.721 177.584 -0.056 0.000 1.146 15 A CA 0.072 52.088 52.037 -0.036 0.000 0.800 15 A CB 0.404 19.388 19.000 -0.027 0.000 1.220 15 A HN 2.277 nan 8.150 nan 0.000 0.472 16 G N 1.244 109.981 108.800 -0.105 0.000 2.660 16 G HA2 -0.333 3.627 3.960 0.000 0.000 0.321 16 G HA3 -0.333 3.627 3.960 0.000 0.000 0.321 16 G C 0.696 175.452 174.900 -0.240 0.000 1.246 16 G CA 0.804 45.769 45.100 -0.225 0.000 1.000 16 G HN 1.076 nan 8.290 nan 0.000 0.550 17 H N 2.608 121.674 119.070 -0.007 0.000 2.539 17 H HA 0.197 4.753 4.556 0.000 0.000 0.267 17 H C 1.171 176.492 175.328 -0.011 0.000 0.982 17 H CA 0.894 56.937 56.048 -0.008 0.000 1.146 17 H CB -0.036 29.721 29.762 -0.009 0.000 1.382 17 H HN 0.600 nan 8.280 nan 0.000 0.577 18 E N 1.869 122.108 120.200 0.064 0.000 2.415 18 E HA -0.026 4.324 4.350 0.000 0.000 0.262 18 E C 0.386 177.003 176.600 0.028 0.000 1.038 18 E CA -0.196 56.224 56.400 0.034 0.000 0.921 18 E CB 0.738 30.444 29.700 0.011 0.000 0.950 18 E HN 0.119 nan 8.360 nan 0.000 0.438 19 Q N 2.169 121.982 119.800 0.021 0.000 2.386 19 Q HA -0.042 4.298 4.340 0.000 0.000 0.282 19 Q C -0.100 175.908 176.000 0.014 0.000 1.050 19 Q CA 0.671 56.486 55.803 0.019 0.000 0.918 19 Q CB 0.702 29.450 28.738 0.015 0.000 1.266 19 Q HN 0.566 nan 8.270 nan 0.000 0.423 20 Q N -0.619 119.190 119.800 0.014 0.000 2.683 20 Q HA 0.781 5.121 4.340 0.000 0.000 0.302 20 Q C -0.177 175.831 176.000 0.014 0.000 1.042 20 Q CA -0.731 55.079 55.803 0.011 0.000 0.773 20 Q CB 1.412 30.153 28.738 0.006 0.000 1.508 20 Q HN 0.717 nan 8.270 nan 0.000 0.459 21 G N -0.151 108.657 108.800 0.013 0.000 2.728 21 G HA2 -0.152 3.809 3.960 0.000 0.000 0.294 21 G HA3 -0.152 3.809 3.960 0.000 0.000 0.294 21 G C -0.908 174.004 174.900 0.020 0.000 1.342 21 G CA -0.362 44.748 45.100 0.015 0.000 0.866 21 G HN 0.690 nan 8.290 nan 0.000 0.534 22 T N 1.626 116.193 114.554 0.022 0.000 2.738 22 T HA 0.654 5.004 4.350 0.000 0.000 0.298 22 T C 0.570 175.289 174.700 0.031 0.000 0.962 22 T CA 0.338 62.455 62.100 0.029 0.000 0.972 22 T CB 0.501 69.385 68.868 0.027 0.000 0.928 22 T HN 0.891 nan 8.240 nan 0.000 0.474 23 R N 2.385 122.909 120.500 0.039 0.000 2.752 23 R HA 0.654 4.994 4.340 0.000 0.000 0.271 23 R C -3.489 172.844 176.300 0.055 0.000 1.026 23 R CA -2.404 53.720 56.100 0.040 0.000 0.901 23 R CB 0.388 30.708 30.300 0.033 0.000 1.243 23 R HN 0.175 nan 8.270 nan 0.000 0.463 24 P HA 0.117 nan 4.420 nan 0.000 0.271 24 P C -0.755 176.590 177.300 0.075 0.000 1.216 24 P CA -0.488 62.654 63.100 0.071 0.000 0.776 24 P CB 1.107 32.839 31.700 0.053 0.000 0.881 25 V N 1.006 120.983 119.914 0.106 0.000 2.962 25 V HA 0.661 4.781 4.120 0.000 0.000 0.313 25 V C -1.147 175.016 176.094 0.114 0.000 1.099 25 V CA -1.248 61.105 62.300 0.087 0.000 0.971 25 V CB 2.075 33.937 31.823 0.065 0.000 1.028 25 V HN 0.283 nan 8.190 nan 0.000 0.430 26 L N 3.992 125.261 121.223 0.078 0.000 2.296 26 L HA 0.639 4.980 4.340 0.000 0.000 0.286 26 L C -0.261 176.639 176.870 0.049 0.000 1.023 26 L CA -0.367 54.523 54.840 0.083 0.000 0.812 26 L CB 0.997 43.092 42.059 0.059 0.000 1.223 26 L HN 0.698 nan 8.230 nan 0.000 0.421 27 I N 5.899 126.505 120.570 0.059 0.000 2.471 27 I HA 0.058 4.228 4.170 0.000 0.000 0.286 27 I C 0.767 176.880 176.117 -0.007 0.000 1.079 27 I CA -0.123 61.175 61.300 -0.003 0.000 1.398 27 I CB 1.252 39.240 38.000 -0.021 0.000 1.403 27 I HN 0.521 nan 8.210 nan 0.000 0.530 28 V N 4.009 123.897 119.914 -0.043 0.000 2.949 28 V HA -0.040 4.080 4.120 0.000 0.000 0.245 28 V C 1.052 177.081 176.094 -0.109 0.000 1.086 28 V CA 0.837 63.100 62.300 -0.062 0.000 1.097 28 V CB 0.196 31.975 31.823 -0.072 0.000 0.762 28 V HN 0.884 nan 8.190 nan 0.000 0.470 29 T N -0.117 114.344 114.554 -0.155 0.000 2.913 29 T HA 0.467 4.817 4.350 0.000 0.000 0.287 29 T C -2.655 171.985 174.700 -0.100 0.000 1.008 29 T CA -1.926 60.019 62.100 -0.257 0.000 1.067 29 T CB 1.396 69.942 68.868 -0.538 0.000 0.996 29 T HN 0.042 nan 8.240 nan 0.000 0.513 30 P HA 0.330 nan 4.420 nan 0.000 0.274 30 P C 0.791 178.144 177.300 0.087 0.000 1.246 30 P CA -0.544 62.567 63.100 0.019 0.000 0.795 30 P CB 0.276 31.989 31.700 0.022 0.000 1.006 31 A N 1.782 124.646 122.820 0.072 0.000 1.892 31 A HA -0.225 4.095 4.320 0.000 0.000 0.218 31 A C 2.178 179.813 177.584 0.085 0.000 1.188 31 A CA 2.661 54.743 52.037 0.075 0.000 0.631 31 A CB -1.836 17.201 19.000 0.062 0.000 0.822 31 A HN 0.568 nan 8.150 nan 0.000 0.447 32 A N -1.342 121.531 122.820 0.088 0.000 1.877 32 A HA -0.037 4.283 4.320 0.000 0.000 0.216 32 A C 2.075 179.718 177.584 0.098 0.000 1.186 32 A CA 1.638 53.720 52.037 0.075 0.000 0.620 32 A CB -0.770 18.270 19.000 0.066 0.000 0.822 32 A HN 0.742 nan 8.150 nan 0.000 0.443 33 F N 1.760 121.702 119.950 -0.014 0.000 2.095 33 F HA -0.240 4.287 4.527 0.000 0.000 0.298 33 F C 1.988 177.770 175.800 -0.031 0.000 1.104 33 F CA 2.174 60.162 58.000 -0.020 0.000 1.232 33 F CB -0.253 38.735 39.000 -0.020 0.000 0.987 33 F HN 0.229 nan 8.300 nan 0.000 0.475 34 N N 0.404 119.257 118.700 0.255 0.000 2.166 34 N HA -0.176 4.564 4.740 0.000 0.000 0.186 34 N C 2.018 177.514 175.510 -0.023 0.000 1.019 34 N CA 1.289 54.407 53.050 0.113 0.000 0.856 34 N CB -0.576 37.959 38.487 0.080 0.000 0.993 34 N HN 0.381 nan 8.380 nan 0.000 0.426 35 R N 0.836 121.329 120.500 -0.013 0.000 2.066 35 R HA -0.009 4.331 4.340 0.000 0.000 0.232 35 R C 1.936 178.192 176.300 -0.073 0.000 1.131 35 R CA 0.954 57.035 56.100 -0.032 0.000 0.955 35 R CB -0.198 30.099 30.300 -0.006 0.000 0.851 35 R HN -0.057 nan 8.270 nan 0.000 0.432 36 V N 0.493 120.344 119.914 -0.105 0.000 2.295 36 V HA -0.250 3.870 4.120 0.000 0.000 0.246 36 V C 2.422 178.399 176.094 -0.195 0.000 1.049 36 V CA 2.344 64.559 62.300 -0.141 0.000 1.024 36 V CB -0.603 31.123 31.823 -0.162 0.000 0.648 36 V HN 0.702 nan 8.190 nan 0.000 0.447 37 T N -2.473 111.899 114.554 -0.303 0.000 3.035 37 T HA 0.090 4.440 4.350 0.000 0.000 0.259 37 T C 1.530 176.122 174.700 -0.180 0.000 1.078 37 T CA 1.435 63.349 62.100 -0.309 0.000 1.132 37 T CB -0.107 68.430 68.868 -0.551 0.000 0.900 37 T HN 0.802 nan 8.240 nan 0.000 0.480 38 R N 0.134 120.549 120.500 -0.141 0.000 3.953 38 R HA -0.098 4.242 4.340 0.000 0.000 0.340 38 R C 0.412 176.659 176.300 -0.088 0.000 1.195 38 R CA 1.551 57.594 56.100 -0.096 0.000 0.929 38 R CB -3.036 27.218 30.300 -0.077 0.000 1.402 38 R HN 0.670 nan 8.270 nan 0.000 0.540 39 L N 0.425 121.599 121.223 -0.083 0.000 2.502 39 L HA 0.360 4.700 4.340 0.000 0.000 0.249 39 L C -2.341 174.575 176.870 0.078 0.000 1.446 39 L CA -1.886 52.936 54.840 -0.030 0.000 0.887 39 L CB 2.014 44.051 42.059 -0.036 0.000 1.126 39 L HN 0.145 nan 8.230 nan 0.000 0.509 40 P HA 0.044 nan 4.420 nan 0.000 0.269 40 P C -0.236 177.096 177.300 0.053 0.000 1.215 40 P CA -0.013 63.141 63.100 0.090 0.000 0.780 40 P CB 1.571 33.225 31.700 -0.077 0.000 0.898 41 V N 3.314 123.242 119.914 0.024 0.000 2.465 41 V HA 0.303 4.423 4.120 0.000 0.000 0.279 41 V C 0.838 176.901 176.094 -0.052 0.000 1.045 41 V CA -0.304 61.979 62.300 -0.029 0.000 0.938 41 V CB 1.198 32.971 31.823 -0.084 0.000 0.986 41 V HN 0.505 nan 8.190 nan 0.000 0.467 42 V N 3.802 123.692 119.914 -0.039 0.000 3.001 42 V HA 0.933 5.053 4.120 0.000 0.000 0.314 42 V C -0.503 175.581 176.094 -0.017 0.000 1.099 42 V CA -0.827 61.455 62.300 -0.029 0.000 0.989 42 V CB 2.207 34.013 31.823 -0.029 0.000 1.040 42 V HN 0.777 nan 8.190 nan 0.000 0.434 43 V N -0.184 119.728 119.914 -0.003 0.000 2.604 43 V HA 0.818 4.938 4.120 0.000 0.000 0.305 43 V C -2.637 173.466 176.094 0.016 0.000 1.043 43 V CA -2.176 60.125 62.300 0.001 0.000 0.888 43 V CB 1.511 33.336 31.823 0.005 0.000 0.995 43 V HN 0.910 nan 8.190 nan 0.000 0.429 44 P HA 0.408 nan 4.420 nan 0.000 0.281 44 P C -0.737 176.580 177.300 0.029 0.000 1.249 44 P CA -0.391 62.723 63.100 0.024 0.000 0.810 44 P CB 1.866 33.576 31.700 0.017 0.000 1.008 45 V N 2.346 122.281 119.914 0.034 0.000 2.427 45 V HA 0.461 4.582 4.120 0.000 0.000 0.286 45 V C 0.873 176.984 176.094 0.029 0.000 1.034 45 V CA -0.042 62.278 62.300 0.033 0.000 0.893 45 V CB 1.142 32.987 31.823 0.036 0.000 0.982 45 V HN 0.820 nan 8.190 nan 0.000 0.452 46 T N 0.753 115.323 114.554 0.027 0.000 2.907 46 T HA 0.643 4.993 4.350 0.000 0.000 0.290 46 T C 0.199 174.912 174.700 0.022 0.000 1.066 46 T CA -0.231 61.884 62.100 0.024 0.000 1.012 46 T CB 1.780 70.662 68.868 0.023 0.000 1.184 46 T HN 0.789 nan 8.240 nan 0.000 0.522 54 T N 1.497 116.053 114.554 0.003 0.000 2.908 54 T HA 0.532 4.883 4.350 0.000 0.000 0.301 54 T C 0.234 174.931 174.700 -0.006 0.000 1.019 54 T CA 1.129 63.230 62.100 0.001 0.000 1.152 54 T CB 0.553 69.419 68.868 -0.004 0.000 0.966 54 T HN 1.777 nan 8.240 nan 0.000 0.540 55 A N 2.750 125.568 122.820 -0.004 0.000 2.491 55 A HA 0.737 5.058 4.320 0.000 0.000 0.293 55 A C 0.588 178.162 177.584 -0.016 0.000 1.047 55 A CA -0.087 51.942 52.037 -0.013 0.000 0.735 55 A CB 0.937 19.936 19.000 -0.001 0.000 1.281 55 A HN 1.378 nan 8.150 nan 0.000 0.398 56 G N 1.048 109.810 108.800 -0.062 0.000 2.611 56 G HA2 -0.281 3.679 3.960 0.000 0.000 0.301 56 G HA3 -0.281 3.679 3.960 0.000 0.000 0.301 56 G C 0.551 175.360 174.900 -0.152 0.000 1.233 56 G CA 1.153 46.181 45.100 -0.121 0.000 0.993 56 G HN 1.285 nan 8.290 nan 0.000 0.553 57 F N 2.796 122.743 119.950 -0.005 0.000 2.811 57 F HA 0.522 5.049 4.527 0.000 0.000 0.301 57 F C 2.009 177.807 175.800 -0.003 0.000 1.151 57 F CA 0.858 58.855 58.000 -0.005 0.000 1.412 57 F CB 0.085 39.082 39.000 -0.006 0.000 1.113 57 F HN 0.625 nan 8.300 nan 0.000 0.579 58 A N 0.874 123.781 122.820 0.144 0.000 2.269 58 A HA 0.569 4.889 4.320 0.000 0.000 0.302 58 A C -0.431 177.185 177.584 0.053 0.000 1.266 58 A CA -0.328 51.762 52.037 0.089 0.000 0.894 58 A CB 0.076 19.116 19.000 0.066 0.000 1.147 58 A HN -0.038 nan 8.150 nan 0.000 0.537 59 V N 3.064 123.008 119.914 0.050 0.000 2.370 59 V HA 0.340 4.460 4.120 0.000 0.000 0.283 59 V C 0.840 176.949 176.094 0.026 0.000 1.023 59 V CA -0.399 61.920 62.300 0.031 0.000 0.857 59 V CB 1.524 33.367 31.823 0.032 0.000 0.985 59 V HN 0.954 nan 8.190 nan 0.000 0.443 60 S N 4.369 120.079 115.700 0.018 0.000 2.549 60 S HA 0.320 4.790 4.470 0.000 0.000 0.279 60 S C 0.840 175.449 174.600 0.015 0.000 1.321 60 S CA -0.452 57.757 58.200 0.016 0.000 1.054 60 S CB 0.451 63.657 63.200 0.011 0.000 0.899 60 S HN 0.611 nan 8.310 nan 0.000 0.497 61 L N 2.639 123.872 121.223 0.016 0.000 2.591 61 L HA 0.211 4.551 4.340 0.000 0.000 0.228 61 L C 0.825 177.702 176.870 0.011 0.000 1.133 61 L CA -0.042 54.807 54.840 0.015 0.000 0.880 61 L CB -0.206 41.863 42.059 0.017 0.000 1.033 61 L HN 0.594 nan 8.230 nan 0.000 0.450 62 D N 0.091 120.496 120.400 0.009 0.000 2.357 62 D HA 0.265 4.905 4.640 0.000 0.000 0.242 62 D C 1.176 177.479 176.300 0.005 0.000 1.153 62 D CA 1.089 55.094 54.000 0.007 0.000 0.918 62 D CB 1.178 41.981 40.800 0.006 0.000 1.181 62 D HN 0.164 nan 8.370 nan 0.000 0.435 63 G N 0.979 109.782 108.800 0.004 0.000 2.143 63 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 63 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 63 G C 0.521 175.423 174.900 0.003 0.000 0.991 63 G CA 0.358 45.460 45.100 0.003 0.000 0.689 63 G HN 0.671 nan 8.290 nan 0.000 0.522 64 V N -0.668 119.248 119.914 0.003 0.000 3.261 64 V HA 0.553 4.674 4.120 0.000 0.000 0.330 64 V C 1.619 177.715 176.094 0.003 0.000 1.461 64 V CA 1.633 63.935 62.300 0.003 0.000 1.127 64 V CB 0.009 31.834 31.823 0.005 0.000 1.044 64 V HN 2.107 nan 8.190 nan 0.000 0.499 65 G N 1.480 110.281 108.800 0.002 0.000 2.143 65 G HA2 -0.231 3.729 3.960 0.000 0.000 0.249 65 G HA3 -0.231 3.729 3.960 0.000 0.000 0.249 65 G C 0.128 175.028 174.900 0.000 0.000 0.981 65 G CA 0.408 45.508 45.100 0.000 0.000 0.665 65 G HN 0.552 nan 8.290 nan 0.000 0.528 66 I N 0.151 120.723 120.570 0.002 0.000 2.441 66 I HA 0.280 4.450 4.170 0.000 0.000 0.287 66 I C 1.681 177.799 176.117 0.001 0.000 1.049 66 I CA -0.467 60.835 61.300 0.003 0.000 1.381 66 I CB 1.227 39.232 38.000 0.008 0.000 1.409 66 I HN 0.166 nan 8.210 nan 0.000 0.523 67 R N 3.028 123.527 120.500 -0.003 0.000 2.075 67 R HA -0.005 4.335 4.340 0.000 0.000 0.226 67 R C 0.549 176.849 176.300 -0.001 0.000 1.114 67 R CA 0.742 56.839 56.100 -0.004 0.000 0.972 67 R CB 0.142 30.436 30.300 -0.010 0.000 0.869 67 R HN 0.649 nan 8.270 nan 0.000 0.437 68 T N 1.595 116.150 114.554 0.001 0.000 2.934 68 T HA 0.024 4.374 4.350 0.000 0.000 0.306 68 T C 0.136 174.843 174.700 0.010 0.000 1.042 68 T CA 0.458 62.562 62.100 0.007 0.000 1.145 68 T CB 1.092 69.968 68.868 0.014 0.000 0.982 68 T HN 0.405 nan 8.240 nan 0.000 0.544 69 T N 0.299 114.859 114.554 0.011 0.000 2.952 69 T HA 0.831 5.181 4.350 0.000 0.000 0.286 69 T C 0.516 175.225 174.700 0.015 0.000 1.024 69 T CA -0.076 62.031 62.100 0.012 0.000 1.029 69 T CB 1.848 70.722 68.868 0.009 0.000 1.094 69 T HN 1.092 nan 8.240 nan 0.000 0.515 70 G N -0.203 108.606 108.800 0.015 0.000 2.378 70 G HA2 0.278 4.238 3.960 0.000 0.000 0.198 70 G HA3 0.278 4.238 3.960 0.000 0.000 0.198 70 G C -0.637 174.275 174.900 0.020 0.000 1.223 70 G CA -0.063 45.047 45.100 0.018 0.000 1.088 70 G HN 2.084 nan 8.290 nan 0.000 0.530 71 V N -2.631 117.297 119.914 0.024 0.000 2.823 71 V HA 0.862 4.982 4.120 0.000 0.000 0.312 71 V C 0.248 176.362 176.094 0.033 0.000 1.072 71 V CA -0.938 61.379 62.300 0.028 0.000 0.937 71 V CB 1.693 33.533 31.823 0.030 0.000 1.013 71 V HN 1.403 nan 8.190 nan 0.000 0.430 72 V N 4.381 124.317 119.914 0.038 0.000 2.432 72 V HA 0.493 4.613 4.120 0.000 0.000 0.275 72 V C 0.385 176.510 176.094 0.051 0.000 1.043 72 V CA -0.558 61.767 62.300 0.041 0.000 0.925 72 V CB 1.081 32.929 31.823 0.042 0.000 0.985 72 V HN 0.854 nan 8.190 nan 0.000 0.466 73 R N 3.270 123.795 120.500 0.042 0.000 2.608 73 R HA 0.203 4.544 4.340 0.000 0.000 0.277 73 R C 0.625 176.944 176.300 0.031 0.000 1.341 73 R CA -0.263 55.861 56.100 0.041 0.000 1.199 73 R CB -0.075 30.233 30.300 0.014 0.000 1.156 73 R HN 0.832 nan 8.270 nan 0.000 0.558 74 C N 0.649 120.002 119.300 0.089 0.000 2.472 74 C HA -0.062 4.398 4.460 0.000 0.000 0.278 74 C C 1.467 176.445 174.990 -0.019 0.000 1.447 74 C CA 0.368 59.446 59.018 0.100 0.000 1.773 74 C CB -0.614 27.256 27.740 0.216 0.000 1.793 74 C HN 0.668 nan 8.230 nan 0.000 0.544 75 D N 0.242 120.516 120.400 -0.209 0.000 2.340 75 D HA -0.060 4.580 4.640 0.000 0.000 0.220 75 D C 0.763 176.881 176.300 -0.302 0.000 1.039 75 D CA 0.471 54.111 54.000 -0.599 0.000 0.866 75 D CB -0.491 39.742 40.800 -0.945 0.000 0.913 75 D HN 0.524 nan 8.370 nan 0.000 0.523 76 Q N 1.139 120.848 119.800 -0.153 0.000 2.470 76 Q HA 0.240 4.580 4.340 0.000 0.000 0.389 76 Q C -2.436 173.527 176.000 -0.061 0.000 0.888 76 Q CA -1.520 54.226 55.803 -0.096 0.000 1.106 76 Q CB 1.639 30.340 28.738 -0.061 0.000 1.368 76 Q HN 0.247 nan 8.270 nan 0.000 0.403 77 P HA 0.085 nan 4.420 nan 0.000 0.271 77 P C -0.636 176.643 177.300 -0.035 0.000 1.218 77 P CA -0.038 63.035 63.100 -0.045 0.000 0.780 77 P CB 1.075 32.745 31.700 -0.050 0.000 0.901 78 R N 0.567 121.052 120.500 -0.025 0.000 2.566 78 R HA 0.370 4.710 4.340 0.000 0.000 0.271 78 R C -1.072 175.222 176.300 -0.010 0.000 1.071 78 R CA -0.438 55.652 56.100 -0.016 0.000 0.915 78 R CB 1.595 31.887 30.300 -0.014 0.000 1.228 78 R HN 0.334 nan 8.270 nan 0.000 0.449 79 T N 5.759 120.313 114.554 0.001 0.000 2.743 79 T HA 0.430 4.780 4.350 0.000 0.000 0.293 79 T C 0.057 174.757 174.700 0.000 0.000 0.945 79 T CA -0.311 61.798 62.100 0.016 0.000 1.030 79 T CB 0.036 68.927 68.868 0.039 0.000 0.912 79 T HN 0.473 nan 8.240 nan 0.000 0.483 80 I N -0.223 120.339 120.570 -0.013 0.000 2.828 80 I HA 0.605 4.775 4.170 0.000 0.000 0.302 80 I C -0.850 175.240 176.117 -0.045 0.000 1.101 80 I CA -1.168 60.116 61.300 -0.027 0.000 1.031 80 I CB 2.274 40.255 38.000 -0.031 0.000 1.231 80 I HN 0.227 nan 8.210 nan 0.000 0.427 81 D N 4.497 124.872 120.400 -0.042 0.000 2.453 81 D HA 0.157 4.798 4.640 0.000 0.000 0.223 81 D C 0.685 176.947 176.300 -0.062 0.000 1.183 81 D CA -0.257 53.711 54.000 -0.052 0.000 0.933 81 D CB 1.164 41.942 40.800 -0.036 0.000 1.038 81 D HN 0.712 nan 8.370 nan 0.000 0.513 82 M N 4.422 123.954 119.600 -0.113 0.000 2.108 82 M HA -0.197 4.283 4.480 0.000 0.000 0.261 82 M C 2.131 178.392 176.300 -0.066 0.000 1.066 82 M CA 2.252 57.465 55.300 -0.144 0.000 1.107 82 M CB -0.289 32.086 32.600 -0.375 0.000 1.356 82 M HN 0.290 nan 8.290 nan 0.000 0.406 83 K N -0.354 120.008 120.400 -0.063 0.000 2.025 83 K HA 0.164 4.484 4.320 0.000 0.000 0.207 83 K C 2.199 178.805 176.600 0.011 0.000 1.049 83 K CA 1.785 58.070 56.287 -0.003 0.000 0.933 83 K CB -1.882 30.612 32.500 -0.010 0.000 0.714 83 K HN 0.659 nan 8.250 nan 0.000 0.438 84 A N 1.212 124.029 122.820 -0.005 0.000 1.972 84 A HA -0.130 4.190 4.320 0.000 0.000 0.219 84 A C 2.340 179.930 177.584 0.010 0.000 1.169 84 A CA 1.579 53.617 52.037 0.001 0.000 0.635 84 A CB -0.266 18.729 19.000 -0.008 0.000 0.810 84 A HN 0.569 nan 8.150 nan 0.000 0.446 85 R N -1.363 119.144 120.500 0.011 0.000 2.313 85 R HA 0.201 4.542 4.340 0.000 0.000 0.199 85 R C 1.105 177.432 176.300 0.044 0.000 0.958 85 R CA 0.476 56.590 56.100 0.022 0.000 1.047 85 R CB -0.099 30.212 30.300 0.018 0.000 0.955 85 R HN 0.659 nan 8.270 nan 0.000 0.481 86 G N 0.948 109.783 108.800 0.057 0.000 2.198 86 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 86 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 86 G C 0.380 175.357 174.900 0.128 0.000 1.042 86 G CA -0.135 45.014 45.100 0.081 0.000 0.791 86 G HN 0.514 nan 8.290 nan 0.000 0.502 87 G N -0.857 108.050 108.800 0.179 0.000 2.554 87 G HA2 0.675 4.635 3.960 0.000 0.000 0.238 87 G HA3 0.675 4.635 3.960 0.000 0.000 0.238 87 G C 0.029 175.189 174.900 0.433 0.000 1.259 87 G CA 0.912 46.203 45.100 0.320 0.000 0.843 87 G HN 1.513 nan 8.290 nan 0.000 0.582 88 K N 1.953 122.539 120.400 0.310 0.000 2.397 88 K HA 0.650 4.971 4.320 0.000 0.000 0.253 88 K C 0.097 176.424 176.600 -0.454 0.000 0.932 88 K CA -0.906 55.359 56.287 -0.037 0.000 0.795 88 K CB 1.232 33.706 32.500 -0.043 0.000 1.159 88 K HN 0.822 nan 8.250 nan 0.000 0.424 89 R N 2.931 122.728 120.500 -1.171 0.000 2.347 89 R HA 0.313 4.654 4.340 0.000 0.000 0.304 89 R C 0.035 175.950 176.300 -0.642 0.000 1.072 89 R CA -0.112 55.066 56.100 -1.537 0.000 0.980 89 R CB 0.192 29.593 30.300 -1.498 0.000 0.986 89 R HN 0.773 nan 8.270 nan 0.000 0.448 90 L N 3.001 123.958 121.223 -0.443 0.000 2.347 90 L HA 0.206 4.547 4.340 0.000 0.000 0.196 90 L C 0.534 177.308 176.870 -0.161 0.000 1.072 90 L CA 0.569 55.279 54.840 -0.217 0.000 0.817 90 L CB -0.029 41.961 42.059 -0.115 0.000 1.029 90 L HN 0.756 nan 8.230 nan 0.000 0.478 91 E N -0.506 119.613 120.200 -0.135 0.000 2.429 91 E HA 0.365 4.715 4.350 0.000 0.000 0.277 91 E C -1.063 175.519 176.600 -0.030 0.000 1.130 91 E CA -0.950 55.407 56.400 -0.071 0.000 0.875 91 E CB 1.737 31.412 29.700 -0.042 0.000 1.443 91 E HN -0.057 nan 8.360 nan 0.000 0.444 92 R N 0.929 121.426 120.500 -0.006 0.000 2.621 92 R HA 0.527 4.867 4.340 0.000 0.000 0.292 92 R C -0.700 175.612 176.300 0.021 0.000 0.969 92 R CA -0.667 55.447 56.100 0.022 0.000 0.887 92 R CB 2.028 32.343 30.300 0.024 0.000 1.180 92 R HN 0.542 nan 8.270 nan 0.000 0.450 93 V N 1.839 121.771 119.914 0.030 0.000 2.785 93 V HA 0.624 4.745 4.120 0.000 0.000 0.300 93 V C -2.318 173.788 176.094 0.020 0.000 1.062 93 V CA -2.025 60.289 62.300 0.024 0.000 1.029 93 V CB 0.780 32.620 31.823 0.028 0.000 1.024 93 V HN 0.720 nan 8.190 nan 0.000 0.477 94 P HA 0.185 nan 4.420 nan 0.000 0.269 94 P C 0.515 177.823 177.300 0.013 0.000 1.215 94 P CA -0.081 63.027 63.100 0.012 0.000 0.780 94 P CB 0.517 32.222 31.700 0.009 0.000 0.898 95 E N 0.734 120.941 120.200 0.012 0.000 2.160 95 E HA -0.157 4.194 4.350 0.000 0.000 0.195 95 E C 1.788 178.393 176.600 0.009 0.000 0.991 95 E CA 1.953 58.359 56.400 0.011 0.000 0.810 95 E CB -1.188 28.517 29.700 0.009 0.000 0.742 95 E HN 0.637 nan 8.360 nan 0.000 0.466 96 T N -0.446 114.112 114.554 0.007 0.000 2.684 96 T HA -0.148 4.202 4.350 0.000 0.000 0.267 96 T C 1.952 176.656 174.700 0.007 0.000 1.036 96 T CA 1.121 63.224 62.100 0.005 0.000 1.148 96 T CB -0.236 68.634 68.868 0.004 0.000 0.863 96 T HN 0.011 nan 8.240 nan 0.000 0.436 97 I N 0.721 121.297 120.570 0.009 0.000 2.202 97 I HA -0.035 4.135 4.170 0.000 0.000 0.242 97 I C 2.564 178.689 176.117 0.014 0.000 1.091 97 I CA 1.368 62.675 61.300 0.012 0.000 1.368 97 I CB -1.064 36.945 38.000 0.015 0.000 1.058 97 I HN 0.301 nan 8.210 nan 0.000 0.410 98 M N 1.282 120.891 119.600 0.015 0.000 2.159 98 M HA -0.202 4.278 4.480 0.000 0.000 0.263 98 M C 1.743 178.049 176.300 0.010 0.000 1.063 98 M CA 1.878 57.187 55.300 0.015 0.000 1.110 98 M CB -0.865 31.744 32.600 0.016 0.000 1.374 98 M HN 0.217 nan 8.290 nan 0.000 0.411 99 N N -0.747 117.957 118.700 0.007 0.000 2.244 99 N HA -0.150 4.590 4.740 0.000 0.000 0.183 99 N C 1.537 177.049 175.510 0.004 0.000 1.016 99 N CA 1.245 54.298 53.050 0.004 0.000 0.866 99 N CB -0.091 38.397 38.487 0.002 0.000 0.980 99 N HN 0.511 nan 8.380 nan 0.000 0.430 100 E N 0.416 120.619 120.200 0.005 0.000 2.072 100 E HA -0.115 4.235 4.350 0.000 0.000 0.191 100 E C 2.002 178.610 176.600 0.012 0.000 0.985 100 E CA 0.747 57.149 56.400 0.004 0.000 0.801 100 E CB 0.144 29.847 29.700 0.004 0.000 0.750 100 E HN 0.132 nan 8.360 nan 0.000 0.452 101 V N 1.536 121.462 119.914 0.020 0.000 2.295 101 V HA -0.264 3.856 4.120 0.000 0.000 0.246 101 V C 2.339 178.453 176.094 0.033 0.000 1.049 101 V CA 1.482 63.801 62.300 0.033 0.000 1.024 101 V CB -0.405 31.436 31.823 0.030 0.000 0.648 101 V HN 0.273 nan 8.190 nan 0.000 0.447 102 L N 0.241 121.474 121.223 0.018 0.000 2.083 102 L HA -0.089 4.251 4.340 0.000 0.000 0.209 102 L C 2.638 179.519 176.870 0.018 0.000 1.083 102 L CA 1.613 56.460 54.840 0.013 0.000 0.752 102 L CB -1.178 40.881 42.059 0.000 0.000 0.899 102 L HN 0.478 nan 8.230 nan 0.000 0.433 103 G N -0.102 108.705 108.800 0.011 0.000 2.459 103 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 103 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 103 G C 1.759 176.664 174.900 0.008 0.000 1.183 103 G CA 0.432 45.533 45.100 0.002 0.000 0.776 103 G HN 0.204 nan 8.290 nan 0.000 0.552 104 R N -0.388 120.123 120.500 0.019 0.000 2.062 104 R HA 0.053 4.393 4.340 0.000 0.000 0.229 104 R C 2.527 178.942 176.300 0.192 0.000 1.128 104 R CA 0.946 57.066 56.100 0.032 0.000 0.960 104 R CB -1.050 29.276 30.300 0.044 0.000 0.855 104 R HN 0.406 nan 8.270 nan 0.000 0.432 105 L N 1.847 123.172 121.223 0.170 0.000 2.042 105 L HA -0.189 4.151 4.340 0.000 0.000 0.210 105 L C 2.362 179.306 176.870 0.123 0.000 1.076 105 L CA 2.281 57.215 54.840 0.155 0.000 0.749 105 L CB -0.777 41.322 42.059 0.066 0.000 0.893 105 L HN 0.222 nan 8.230 nan 0.000 0.432 106 S N -1.753 113.993 115.700 0.077 0.000 2.419 106 S HA -0.230 4.240 4.470 0.000 0.000 0.235 106 S C 1.937 176.578 174.600 0.070 0.000 1.019 106 S CA 1.516 59.746 58.200 0.049 0.000 0.982 106 S CB -1.654 61.560 63.200 0.024 0.000 0.789 106 S HN 0.717 nan 8.310 nan 0.000 0.490 107 T N 1.028 115.648 114.554 0.109 0.000 3.072 107 T HA 0.094 4.444 4.350 0.000 0.000 0.266 107 T C 1.765 176.564 174.700 0.164 0.000 1.127 107 T CA 0.709 62.875 62.100 0.110 0.000 1.107 107 T CB -1.097 67.804 68.868 0.056 0.000 0.910 107 T HN 0.783 nan 8.240 nan 0.000 0.513 108 I N -1.321 119.357 120.570 0.180 0.000 2.756 108 I HA 0.110 4.280 4.170 0.000 0.000 0.262 108 I C 1.708 177.858 176.117 0.055 0.000 1.225 108 I CA 1.102 62.465 61.300 0.104 0.000 1.472 108 I CB -0.508 37.500 38.000 0.013 0.000 1.094 108 I HN 0.188 nan 8.210 nan 0.000 0.454 109 L N 0.712 121.964 121.223 0.048 0.000 2.607 109 L HA 0.223 4.563 4.340 0.000 0.000 0.228 109 L C 1.057 177.944 176.870 0.027 0.000 1.123 109 L CA -0.191 54.665 54.840 0.028 0.000 0.890 109 L CB -0.554 41.515 42.059 0.018 0.000 1.103 109 L HN 0.171 nan 8.230 nan 0.000 0.468 110 T N 0.000 114.576 114.554 0.037 0.000 3.816 110 T HA 0.000 4.350 4.350 0.000 0.000 0.228 110 T CA 0.000 62.116 62.100 0.027 0.000 1.349 110 T CB 0.000 68.885 68.868 0.029 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658