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 1bv7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PFNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.024 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.724 31.700 0.041 0.000 0.726 2 Q N 0.438 120.254 119.800 0.027 0.000 2.235 2 Q HA 0.595 4.936 4.340 0.001 0.000 0.250 2 Q C -1.048 174.969 176.000 0.029 0.000 0.909 2 Q CA -0.686 55.132 55.803 0.025 0.000 0.910 2 Q CB 1.732 30.488 28.738 0.031 0.000 1.223 2 Q HN 0.374 nan 8.270 nan 0.000 0.432 3 V N 3.580 123.509 119.914 0.024 0.000 2.525 3 V HA 0.510 4.631 4.120 0.001 0.000 0.299 3 V C -0.402 175.709 176.094 0.030 0.000 1.034 3 V CA -0.208 62.109 62.300 0.027 0.000 0.863 3 V CB 1.589 33.417 31.823 0.008 0.000 0.999 3 V HN 0.977 nan 8.190 nan 0.000 0.423 4 T N 4.192 118.786 114.554 0.068 0.000 2.849 4 T HA 0.499 4.850 4.350 0.001 0.000 0.284 4 T C 0.587 175.278 174.700 -0.014 0.000 1.004 4 T CA -0.550 61.589 62.100 0.065 0.000 1.021 4 T CB 1.256 70.269 68.868 0.240 0.000 1.013 4 T HN 0.652 nan 8.240 nan 0.000 0.527 5 L N 0.296 121.391 121.223 -0.213 0.000 2.791 5 L HA 0.303 4.644 4.340 0.001 0.000 0.239 5 L C 0.919 177.579 176.870 -0.350 0.000 1.203 5 L CA -0.508 54.175 54.840 -0.262 0.000 1.002 5 L CB -0.366 41.524 42.059 -0.282 0.000 1.295 5 L HN 0.775 nan 8.230 nan 0.000 0.504 6 W N 0.951 122.239 121.300 -0.021 0.000 2.525 6 W HA -0.046 4.614 4.660 0.000 0.000 0.259 6 W C 1.139 177.641 176.519 -0.028 0.000 1.253 6 W CA 0.089 57.421 57.345 -0.022 0.000 1.262 6 W CB 0.168 29.618 29.460 -0.017 0.000 1.122 6 W HN 0.272 nan 8.180 nan 0.000 0.607 7 Q N -0.312 119.563 119.800 0.125 0.000 2.421 7 Q HA 0.460 4.800 4.340 0.001 0.000 0.280 7 Q C -0.434 175.559 176.000 -0.012 0.000 1.085 7 Q CA -1.224 54.613 55.803 0.056 0.000 0.807 7 Q CB 1.280 30.060 28.738 0.070 0.000 1.405 7 Q HN -0.044 nan 8.270 nan 0.000 0.419 8 R N 1.771 122.243 120.500 -0.046 0.000 2.523 8 R HA 0.052 4.393 4.340 0.001 0.000 0.281 8 R C -1.960 174.303 176.300 -0.061 0.000 0.969 8 R CA -0.670 55.383 56.100 -0.078 0.000 1.093 8 R CB -0.242 29.980 30.300 -0.131 0.000 0.917 8 R HN 0.428 nan 8.270 nan 0.000 0.408 9 P HA 0.101 nan 4.420 nan 0.000 0.277 9 P C -0.850 176.420 177.300 -0.051 0.000 1.354 9 P CA -0.027 63.046 63.100 -0.044 0.000 0.891 9 P CB 0.534 32.208 31.700 -0.043 0.000 1.058 10 L N 4.718 125.913 121.223 -0.047 0.000 2.325 10 L HA 0.536 4.877 4.340 0.001 0.000 0.278 10 L C 0.816 177.670 176.870 -0.026 0.000 1.023 10 L CA -0.968 53.844 54.840 -0.046 0.000 0.811 10 L CB 1.657 43.683 42.059 -0.054 0.000 1.249 10 L HN 0.191 nan 8.230 nan 0.000 0.431 11 V N -1.291 118.612 119.914 -0.019 0.000 3.046 11 V HA 0.737 4.858 4.120 0.001 0.000 0.316 11 V C 0.163 176.257 176.094 -0.001 0.000 1.104 11 V CA -0.698 61.598 62.300 -0.006 0.000 1.006 11 V CB 1.678 33.497 31.823 -0.007 0.000 1.058 11 V HN 0.760 nan 8.190 nan 0.000 0.440 12 T N 4.205 118.764 114.554 0.008 0.000 2.817 12 T HA 0.646 4.997 4.350 0.001 0.000 0.293 12 T C -0.004 174.705 174.700 0.014 0.000 0.964 12 T CA 0.057 62.163 62.100 0.010 0.000 1.085 12 T CB 0.509 69.384 68.868 0.012 0.000 0.921 12 T HN 0.919 nan 8.240 nan 0.000 0.502 13 I N -0.150 120.426 120.570 0.010 0.000 2.646 13 I HA 0.738 4.908 4.170 0.001 0.000 0.299 13 I C -0.622 175.498 176.117 0.006 0.000 1.036 13 I CA -1.181 60.126 61.300 0.010 0.000 1.074 13 I CB 2.090 40.094 38.000 0.006 0.000 1.258 13 I HN 0.381 nan 8.210 nan 0.000 0.430 14 K N 5.844 126.248 120.400 0.006 0.000 2.323 14 K HA 0.714 5.034 4.320 0.001 0.000 0.259 14 K C -1.713 174.883 176.600 -0.007 0.000 0.947 14 K CA -0.613 55.673 56.287 -0.001 0.000 0.819 14 K CB 1.528 34.029 32.500 0.002 0.000 1.109 14 K HN 0.715 nan 8.250 nan 0.000 0.429 15 I N 1.453 122.012 120.570 -0.017 0.000 2.582 15 I HA 0.406 4.577 4.170 0.001 0.000 0.292 15 I C 0.711 176.804 176.117 -0.040 0.000 1.066 15 I CA -0.685 60.596 61.300 -0.031 0.000 1.053 15 I CB 1.958 39.931 38.000 -0.046 0.000 1.241 15 I HN 0.755 nan 8.210 nan 0.000 0.421 16 G N 3.262 112.035 108.800 -0.045 0.000 2.203 16 G HA2 0.087 4.048 3.960 0.001 0.000 0.263 16 G HA3 0.087 4.048 3.960 0.001 0.000 0.263 16 G C 1.053 175.934 174.900 -0.032 0.000 1.012 16 G CA 0.574 45.644 45.100 -0.050 0.000 0.749 16 G HN 2.222 nan 8.290 nan 0.000 0.512 17 G N -2.085 106.701 108.800 -0.022 0.000 2.143 17 G HA2 -0.171 3.790 3.960 0.001 0.000 0.248 17 G HA3 -0.171 3.790 3.960 0.001 0.000 0.248 17 G C 0.015 174.906 174.900 -0.014 0.000 0.991 17 G CA 1.089 46.180 45.100 -0.014 0.000 0.689 17 G HN 1.253 nan 8.290 nan 0.000 0.522 18 Q N -0.704 119.086 119.800 -0.017 0.000 2.397 18 Q HA 0.672 5.013 4.340 0.001 0.000 0.275 18 Q C -0.407 175.587 176.000 -0.011 0.000 1.090 18 Q CA -1.139 54.656 55.803 -0.014 0.000 0.809 18 Q CB 2.006 30.732 28.738 -0.020 0.000 1.362 18 Q HN 0.124 nan 8.270 nan 0.000 0.431 19 L N 1.959 123.179 121.223 -0.006 0.000 2.307 19 L HA 0.577 4.917 4.340 0.001 0.000 0.282 19 L C -0.180 176.689 176.870 -0.001 0.000 1.051 19 L CA -0.322 54.517 54.840 -0.002 0.000 0.804 19 L CB 0.695 42.755 42.059 0.001 0.000 1.197 19 L HN 0.538 nan 8.230 nan 0.000 0.431 20 K N 1.212 121.613 120.400 0.001 0.000 2.409 20 K HA 0.607 4.928 4.320 0.001 0.000 0.252 20 K C -1.005 175.600 176.600 0.008 0.000 1.036 20 K CA -0.725 55.565 56.287 0.006 0.000 0.871 20 K CB 2.125 34.628 32.500 0.004 0.000 1.374 20 K HN 0.519 nan 8.250 nan 0.000 0.459 21 E N -0.020 120.188 120.200 0.012 0.000 2.248 21 E HA 0.781 5.131 4.350 0.001 0.000 0.267 21 E C -1.882 174.726 176.600 0.013 0.000 0.877 21 E CA -0.772 55.632 56.400 0.007 0.000 0.759 21 E CB 1.755 31.458 29.700 0.004 0.000 1.182 21 E HN 0.580 nan 8.360 nan 0.000 0.418 22 A N 3.257 126.079 122.820 0.003 0.000 2.572 22 A HA 0.631 4.951 4.320 0.001 0.000 0.295 22 A C -1.851 175.726 177.584 -0.011 0.000 1.072 22 A CA -0.770 51.273 52.037 0.011 0.000 0.691 22 A CB 1.162 20.170 19.000 0.013 0.000 1.291 22 A HN 0.588 nan 8.150 nan 0.000 0.404 23 L N 1.200 122.419 121.223 -0.006 0.000 2.334 23 L HA 0.589 4.930 4.340 0.001 0.000 0.277 23 L C -0.977 175.881 176.870 -0.019 0.000 1.075 23 L CA -0.501 54.321 54.840 -0.031 0.000 0.804 23 L CB 0.932 42.970 42.059 -0.034 0.000 1.174 23 L HN 0.553 nan 8.230 nan 0.000 0.438 24 L N 4.610 125.814 121.223 -0.031 0.000 2.265 24 L HA 0.382 4.723 4.340 0.001 0.000 0.288 24 L C -0.532 176.322 176.870 -0.027 0.000 1.058 24 L CA 0.125 54.948 54.840 -0.028 0.000 0.809 24 L CB 0.584 42.622 42.059 -0.035 0.000 1.179 24 L HN 0.571 nan 8.230 nan 0.000 0.429 25 D N 1.341 121.729 120.400 -0.020 0.000 2.389 25 D HA 0.136 4.777 4.640 0.001 0.000 0.256 25 D C 1.091 177.380 176.300 -0.018 0.000 1.239 25 D CA -0.123 53.866 54.000 -0.018 0.000 0.925 25 D CB 1.236 42.033 40.800 -0.005 0.000 1.145 25 D HN 0.627 nan 8.370 nan 0.000 0.542 26 T N -0.312 114.229 114.554 -0.022 0.000 3.007 26 T HA 0.008 4.359 4.350 0.001 0.000 0.270 26 T C 1.710 176.399 174.700 -0.018 0.000 1.107 26 T CA 0.796 62.886 62.100 -0.018 0.000 1.118 26 T CB 0.050 68.908 68.868 -0.017 0.000 0.889 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.669 109.456 108.800 -0.022 0.000 2.920 27 G HA2 0.480 4.441 3.960 0.001 0.000 0.208 27 G HA3 0.480 4.441 3.960 0.001 0.000 0.208 27 G C 0.465 175.352 174.900 -0.021 0.000 1.159 27 G CA 0.036 45.123 45.100 -0.022 0.000 0.784 27 G HN 0.820 nan 8.290 nan 0.000 0.535 28 A N 0.465 123.275 122.820 -0.017 0.000 2.276 28 A HA 0.527 4.848 4.320 0.001 0.000 0.316 28 A C 0.656 178.231 177.584 -0.014 0.000 1.229 28 A CA -0.493 51.533 52.037 -0.018 0.000 0.851 28 A CB 0.832 19.825 19.000 -0.012 0.000 1.165 28 A HN 0.057 nan 8.150 nan 0.000 0.513 29 D N 0.859 121.250 120.400 -0.016 0.000 2.224 29 D HA -0.010 4.631 4.640 0.001 0.000 0.205 29 D C -0.252 176.046 176.300 -0.003 0.000 0.965 29 D CA 1.436 55.431 54.000 -0.009 0.000 0.852 29 D CB 0.276 41.071 40.800 -0.009 0.000 0.947 29 D HN 0.543 nan 8.370 nan 0.000 0.494 30 D N -0.743 119.654 120.400 -0.005 0.000 2.527 30 D HA 0.254 4.895 4.640 0.001 0.000 0.233 30 D C -0.475 175.827 176.300 0.005 0.000 1.063 30 D CA -0.370 53.632 54.000 0.004 0.000 0.880 30 D CB 1.848 42.651 40.800 0.005 0.000 1.457 30 D HN -0.302 nan 8.370 nan 0.000 0.475 31 T N 0.642 115.203 114.554 0.013 0.000 2.817 31 T HA 0.476 4.827 4.350 0.001 0.000 0.293 31 T C -0.113 174.597 174.700 0.017 0.000 0.964 31 T CA -0.338 61.770 62.100 0.014 0.000 1.085 31 T CB 0.694 69.572 68.868 0.016 0.000 0.921 31 T HN 0.024 nan 8.240 nan 0.000 0.502 32 V N 5.037 124.959 119.914 0.014 0.000 2.686 32 V HA 0.547 4.668 4.120 0.001 0.000 0.306 32 V C -0.553 175.547 176.094 0.010 0.000 1.065 32 V CA -0.875 61.431 62.300 0.010 0.000 0.894 32 V CB 1.773 33.595 31.823 -0.002 0.000 1.004 32 V HN 0.715 nan 8.190 nan 0.000 0.424 33 L N 3.413 124.638 121.223 0.004 0.000 2.370 33 L HA 0.590 4.931 4.340 0.001 0.000 0.266 33 L C 0.434 177.295 176.870 -0.015 0.000 1.002 33 L CA -0.710 54.129 54.840 -0.002 0.000 0.818 33 L CB 2.318 44.370 42.059 -0.012 0.000 1.325 33 L HN 0.867 nan 8.230 nan 0.000 0.418 34 E N 0.860 121.051 120.200 -0.015 0.000 2.425 34 E HA -0.005 4.346 4.350 0.001 0.000 0.258 34 E C -0.452 176.126 176.600 -0.037 0.000 1.151 34 E CA -0.632 55.749 56.400 -0.031 0.000 0.958 34 E CB 0.742 30.429 29.700 -0.022 0.000 0.968 34 E HN 0.461 nan 8.360 nan 0.000 0.451 35 E N 1.394 121.567 120.200 -0.045 0.000 2.480 35 E HA 0.094 4.444 4.350 0.001 0.000 0.258 35 E C -0.470 176.101 176.600 -0.047 0.000 0.984 35 E CA 0.522 56.891 56.400 -0.051 0.000 0.930 35 E CB 0.190 29.858 29.700 -0.054 0.000 0.936 35 E HN 0.522 nan 8.360 nan 0.000 0.466 36 M N 1.229 120.794 119.600 -0.058 0.000 2.721 36 M HA 0.476 4.957 4.480 0.001 0.000 0.271 36 M C -1.017 175.238 176.300 -0.074 0.000 1.259 36 M CA -0.993 54.272 55.300 -0.059 0.000 0.835 36 M CB 1.701 34.262 32.600 -0.064 0.000 1.689 36 M HN 0.246 nan 8.290 nan 0.000 0.470 37 S N 1.344 117.005 115.700 -0.065 0.000 2.452 37 S HA 0.749 5.220 4.470 0.001 0.000 0.284 37 S C -0.674 173.855 174.600 -0.117 0.000 1.171 37 S CA -0.728 57.438 58.200 -0.057 0.000 1.064 37 S CB 0.193 63.381 63.200 -0.020 0.000 0.967 37 S HN 0.644 nan 8.310 nan 0.000 0.484 38 L N 3.525 124.640 121.223 -0.180 0.000 2.333 38 L HA 0.645 4.986 4.340 0.001 0.000 0.269 38 L C -2.001 174.860 176.870 -0.015 0.000 1.010 38 L CA -2.328 52.353 54.840 -0.265 0.000 0.818 38 L CB 1.822 43.367 42.059 -0.858 0.000 1.306 38 L HN 0.539 nan 8.230 nan 0.000 0.430 39 P HA 0.511 nan 4.420 nan 0.000 0.282 39 P C -0.120 177.312 177.300 0.219 0.000 1.249 39 P CA 0.127 63.295 63.100 0.114 0.000 0.806 39 P CB 1.795 33.531 31.700 0.060 0.000 0.984 40 G N 1.827 110.777 108.800 0.250 0.000 2.378 40 G HA2 -0.015 3.946 3.960 0.001 0.000 0.198 40 G HA3 -0.015 3.946 3.960 0.001 0.000 0.198 40 G C -0.989 174.085 174.900 0.289 0.000 1.223 40 G CA -0.403 44.846 45.100 0.247 0.000 1.088 40 G HN 0.929 nan 8.290 nan 0.000 0.530 41 R N -0.477 120.135 120.500 0.187 0.000 2.828 41 R HA 0.898 5.239 4.340 0.001 0.000 0.264 41 R C -0.184 176.049 176.300 -0.111 0.000 1.022 41 R CA -0.660 55.384 56.100 -0.093 0.000 1.021 41 R CB 1.771 31.986 30.300 -0.141 0.000 1.163 41 R HN 1.311 nan 8.270 nan 0.000 0.494 42 W N -1.050 120.060 121.300 -0.315 0.000 3.066 42 W HA 0.499 5.160 4.660 0.002 0.000 0.330 42 W C -1.683 174.675 176.519 -0.268 0.000 1.253 42 W CA -1.101 55.942 57.345 -0.503 0.000 1.187 42 W CB 0.823 29.658 29.460 -1.042 0.000 1.434 42 W HN 0.455 nan 8.180 nan 0.000 0.572 43 K N 1.234 121.718 120.400 0.141 0.000 2.259 43 K HA 0.531 4.852 4.320 0.001 0.000 0.249 43 K C -2.585 174.162 176.600 0.245 0.000 0.942 43 K CA -1.717 54.636 56.287 0.111 0.000 0.816 43 K CB 2.167 34.691 32.500 0.039 0.000 1.155 43 K HN -0.110 nan 8.250 nan 0.000 0.428 44 P HA 0.162 nan 4.420 nan 0.000 0.275 44 P C -1.166 176.196 177.300 0.104 0.000 1.227 44 P CA -0.382 62.828 63.100 0.183 0.000 0.781 44 P CB 0.807 32.602 31.700 0.158 0.000 0.906 45 K N 2.106 122.556 120.400 0.083 0.000 2.522 45 K HA 0.656 4.976 4.320 0.001 0.000 0.275 45 K C -1.382 175.265 176.600 0.079 0.000 1.006 45 K CA -0.837 55.494 56.287 0.073 0.000 0.890 45 K CB 1.644 34.183 32.500 0.065 0.000 1.475 45 K HN 0.379 nan 8.250 nan 0.000 0.441 46 M N 3.402 123.065 119.600 0.105 0.000 2.457 46 M HA 0.500 4.981 4.480 0.001 0.000 0.300 46 M C -0.660 175.734 176.300 0.156 0.000 1.141 46 M CA -0.870 54.527 55.300 0.160 0.000 0.901 46 M CB 2.024 34.770 32.600 0.243 0.000 1.687 46 M HN 0.544 nan 8.290 nan 0.000 0.449 47 I N -1.151 119.463 120.570 0.074 0.000 2.934 47 I HA 1.031 5.202 4.170 0.001 0.000 0.306 47 I C -0.369 175.495 176.117 -0.421 0.000 1.110 47 I CA -0.853 60.389 61.300 -0.096 0.000 1.019 47 I CB 2.207 40.158 38.000 -0.083 0.000 1.227 47 I HN 0.663 nan 8.210 nan 0.000 0.434 48 G N 1.146 109.486 108.800 -0.767 0.000 2.471 48 G HA2 0.778 4.739 3.960 0.001 0.000 0.332 48 G HA3 0.778 4.739 3.960 0.001 0.000 0.332 48 G C -0.649 173.960 174.900 -0.486 0.000 1.176 48 G CA -0.494 43.938 45.100 -1.114 0.000 0.949 48 G HN 1.108 nan 8.290 nan 0.000 0.488 49 G N -0.939 107.655 108.800 -0.344 0.000 3.058 49 G HA2 0.477 4.438 3.960 0.001 0.000 0.282 49 G HA3 0.477 4.438 3.960 0.001 0.000 0.282 49 G C -0.641 174.181 174.900 -0.130 0.000 1.248 49 G CA -0.860 44.127 45.100 -0.189 0.000 0.822 49 G HN 0.538 nan 8.290 nan 0.000 0.579 50 I N 1.486 122.010 120.570 -0.077 0.000 2.752 50 I HA 0.286 4.457 4.170 0.001 0.000 0.287 50 I C 1.743 177.837 176.117 -0.038 0.000 1.188 50 I CA 2.158 63.431 61.300 -0.045 0.000 1.427 50 I CB 0.243 38.226 38.000 -0.029 0.000 1.365 50 I HN 1.300 nan 8.210 nan 0.000 0.585 51 G N 4.191 112.981 108.800 -0.016 0.000 2.358 51 G HA2 -0.112 3.849 3.960 0.001 0.000 0.224 51 G HA3 -0.112 3.849 3.960 0.001 0.000 0.224 51 G C 0.452 175.365 174.900 0.022 0.000 1.073 51 G CA 0.242 45.341 45.100 -0.003 0.000 0.635 51 G HN 1.471 nan 8.290 nan 0.000 0.509 52 G N -1.401 107.407 108.800 0.013 0.000 2.344 52 G HA2 0.556 4.517 3.960 0.001 0.000 0.282 52 G HA3 0.556 4.517 3.960 0.001 0.000 0.282 52 G C -1.613 173.329 174.900 0.069 0.000 1.281 52 G CA -0.157 45.006 45.100 0.106 0.000 0.877 52 G HN 0.838 nan 8.290 nan 0.000 0.494 53 F N 0.576 120.519 119.950 -0.011 0.000 2.522 53 F HA 0.790 5.318 4.527 0.000 0.000 0.324 53 F C 0.738 176.531 175.800 -0.013 0.000 1.077 53 F CA -0.881 57.113 58.000 -0.009 0.000 0.944 53 F CB 2.019 41.016 39.000 -0.005 0.000 1.175 53 F HN 0.570 nan 8.300 nan 0.000 0.468 54 I N 0.036 120.672 120.570 0.109 0.000 2.740 54 I HA 0.593 4.764 4.170 0.001 0.000 0.303 54 I C -0.849 175.319 176.117 0.085 0.000 1.044 54 I CA -1.081 60.263 61.300 0.073 0.000 1.064 54 I CB 1.946 39.950 38.000 0.008 0.000 1.249 54 I HN 0.243 nan 8.210 nan 0.000 0.433 55 K N 3.472 123.907 120.400 0.060 0.000 2.172 55 K HA 0.686 5.007 4.320 0.001 0.000 0.276 55 K C -1.367 175.240 176.600 0.012 0.000 1.013 55 K CA -0.470 55.846 56.287 0.048 0.000 0.913 55 K CB 1.832 34.356 32.500 0.041 0.000 1.055 55 K HN 0.642 nan 8.250 nan 0.000 0.461 56 V N 3.526 123.445 119.914 0.010 0.000 3.147 56 V HA 0.442 4.563 4.120 0.001 0.000 0.306 56 V C -1.292 174.783 176.094 -0.032 0.000 1.209 56 V CA -0.996 61.293 62.300 -0.018 0.000 1.023 56 V CB 2.463 34.289 31.823 0.005 0.000 1.059 56 V HN 0.740 nan 8.190 nan 0.000 0.435 57 R N 2.632 123.075 120.500 -0.095 0.000 2.255 57 R HA 0.484 4.825 4.340 0.001 0.000 0.326 57 R C -0.451 175.833 176.300 -0.026 0.000 0.986 57 R CA -0.274 55.739 56.100 -0.144 0.000 0.847 57 R CB 1.239 31.184 30.300 -0.593 0.000 1.111 57 R HN 0.677 nan 8.270 nan 0.000 0.452 58 Q N 3.399 123.220 119.800 0.035 0.000 2.314 58 Q HA 0.185 4.526 4.340 0.001 0.000 0.257 58 Q C -1.219 174.819 176.000 0.063 0.000 0.975 58 Q CA -0.245 55.607 55.803 0.081 0.000 0.933 58 Q CB 0.547 29.331 28.738 0.077 0.000 1.195 58 Q HN 0.557 nan 8.270 nan 0.000 0.426 59 Y N 2.744 123.114 120.300 0.116 0.000 2.409 59 Y HA 0.340 4.891 4.550 0.001 0.000 0.339 59 Y C -0.370 175.578 175.900 0.080 0.000 1.033 59 Y CA -0.443 57.733 58.100 0.125 0.000 1.094 59 Y CB 1.683 40.203 38.460 0.100 0.000 1.210 59 Y HN 0.760 nan 8.280 nan 0.000 0.456 60 D N -0.986 119.564 120.400 0.251 0.000 2.652 60 D HA 0.278 4.919 4.640 0.001 0.000 0.285 60 D C -1.453 174.934 176.300 0.144 0.000 1.173 60 D CA -1.067 53.027 54.000 0.157 0.000 0.981 60 D CB 0.926 41.788 40.800 0.104 0.000 1.440 60 D HN 0.130 nan 8.370 nan 0.000 0.485 61 Q N 0.549 120.407 119.800 0.097 0.000 2.377 61 Q HA 0.300 4.641 4.340 0.001 0.000 0.249 61 Q C -0.502 175.537 176.000 0.064 0.000 1.005 61 Q CA -0.397 55.450 55.803 0.074 0.000 0.912 61 Q CB 1.053 29.823 28.738 0.054 0.000 1.223 61 Q HN 0.447 nan 8.270 nan 0.000 0.459 62 I N 3.129 123.735 120.570 0.060 0.000 2.365 62 I HA 0.186 4.357 4.170 0.001 0.000 0.291 62 I C 0.504 176.632 176.117 0.018 0.000 1.004 62 I CA -0.695 60.623 61.300 0.030 0.000 1.311 62 I CB 0.887 38.890 38.000 0.006 0.000 1.401 62 I HN 0.357 nan 8.210 nan 0.000 0.491 63 L N 7.675 128.905 121.223 0.011 0.000 2.367 63 L HA 0.411 4.751 4.340 0.001 0.000 0.275 63 L C -0.689 176.183 176.870 0.003 0.000 1.129 63 L CA 0.087 54.933 54.840 0.011 0.000 0.839 63 L CB 1.072 43.138 42.059 0.010 0.000 1.133 63 L HN 0.557 nan 8.230 nan 0.000 0.453 64 I N 4.483 125.058 120.570 0.010 0.000 2.582 64 I HA 0.315 4.486 4.170 0.001 0.000 0.292 64 I C -0.725 175.404 176.117 0.020 0.000 1.066 64 I CA -0.457 60.847 61.300 0.008 0.000 1.053 64 I CB 2.111 40.115 38.000 0.006 0.000 1.241 64 I HN 0.650 nan 8.210 nan 0.000 0.421 65 E N 7.672 127.884 120.200 0.020 0.000 2.151 65 E HA 0.532 4.882 4.350 0.001 0.000 0.275 65 E C -1.217 175.408 176.600 0.042 0.000 0.936 65 E CA -0.570 55.851 56.400 0.036 0.000 0.777 65 E CB 2.404 32.121 29.700 0.028 0.000 1.108 65 E HN 0.427 nan 8.360 nan 0.000 0.401 66 I N 2.981 123.591 120.570 0.067 0.000 2.439 66 I HA 0.165 4.336 4.170 0.001 0.000 0.285 66 I C 0.381 176.560 176.117 0.102 0.000 1.021 66 I CA -0.560 60.772 61.300 0.053 0.000 1.091 66 I CB 1.254 39.266 38.000 0.020 0.000 1.242 66 I HN 0.799 nan 8.210 nan 0.000 0.439 67 C N 4.112 123.464 119.300 0.086 0.000 0.168 67 C HA -0.264 4.196 4.460 0.001 0.000 0.017 67 C C 2.300 177.384 174.990 0.157 0.000 0.171 67 C CA 1.247 60.346 59.018 0.136 0.000 0.499 67 C CB -1.245 26.596 27.740 0.169 0.000 3.212 67 C HN 1.073 nan 8.230 nan 0.000 1.118 68 G N 1.167 110.095 108.800 0.214 0.000 2.712 68 G HA2 0.187 4.148 3.960 0.001 0.000 0.212 68 G HA3 0.187 4.148 3.960 0.001 0.000 0.212 68 G C 0.411 175.305 174.900 -0.010 0.000 1.142 68 G CA 0.597 45.697 45.100 -0.000 0.000 0.789 68 G HN 0.880 nan 8.290 nan 0.000 0.535 69 H N 0.881 119.952 119.070 0.001 0.000 2.562 69 H HA 0.306 4.862 4.556 0.001 0.000 0.314 69 H C -0.331 174.999 175.328 0.002 0.000 1.079 69 H CA -0.334 55.715 56.048 0.002 0.000 1.349 69 H CB 1.383 31.147 29.762 0.003 0.000 1.432 69 H HN 0.054 nan 8.280 nan 0.000 0.479 70 K N 1.586 122.042 120.400 0.093 0.000 2.144 70 K HA 0.609 4.929 4.320 0.001 0.000 0.270 70 K C -0.489 176.148 176.600 0.061 0.000 1.005 70 K CA -0.445 55.877 56.287 0.059 0.000 0.932 70 K CB 1.383 33.903 32.500 0.032 0.000 1.021 70 K HN 0.680 nan 8.250 nan 0.000 0.462 71 A N 2.412 125.258 122.820 0.044 0.000 2.609 71 A HA 0.692 5.012 4.320 0.001 0.000 0.291 71 A C -1.449 176.152 177.584 0.028 0.000 1.096 71 A CA -0.755 51.304 52.037 0.036 0.000 0.684 71 A CB 1.133 20.153 19.000 0.033 0.000 1.282 71 A HN 0.597 nan 8.150 nan 0.000 0.412 72 I N 0.615 121.201 120.570 0.026 0.000 2.533 72 I HA 0.699 4.870 4.170 0.001 0.000 0.290 72 I C 0.442 176.576 176.117 0.029 0.000 1.056 72 I CA -0.271 61.045 61.300 0.027 0.000 1.057 72 I CB 2.232 40.248 38.000 0.026 0.000 1.240 72 I HN 1.067 nan 8.210 nan 0.000 0.423 73 G N 3.196 112.016 108.800 0.033 0.000 2.490 73 G HA2 0.315 4.276 3.960 0.001 0.000 0.308 73 G HA3 0.315 4.276 3.960 0.001 0.000 0.308 73 G C -1.307 173.624 174.900 0.052 0.000 1.286 73 G CA -0.447 44.675 45.100 0.038 0.000 0.825 73 G HN 0.349 nan 8.290 nan 0.000 0.479 74 T N 0.742 115.330 114.554 0.056 0.000 2.814 74 T HA 0.489 4.839 4.350 0.001 0.000 0.297 74 T C 0.467 175.210 174.700 0.073 0.000 0.956 74 T CA 0.218 62.364 62.100 0.076 0.000 1.123 74 T CB 0.864 69.773 68.868 0.068 0.000 0.902 74 T HN 1.461 nan 8.240 nan 0.000 0.528 75 V N 2.417 122.391 119.914 0.100 0.000 2.769 75 V HA 0.797 4.918 4.120 0.001 0.000 0.312 75 V C -0.918 175.254 176.094 0.131 0.000 1.061 75 V CA -1.234 61.115 62.300 0.082 0.000 0.931 75 V CB 1.556 33.405 31.823 0.042 0.000 1.010 75 V HN 0.763 nan 8.190 nan 0.000 0.433 76 L N 3.715 124.995 121.223 0.094 0.000 2.346 76 L HA 0.799 5.139 4.340 0.001 0.000 0.276 76 L C -0.674 176.239 176.870 0.071 0.000 1.006 76 L CA -0.894 54.007 54.840 0.101 0.000 0.817 76 L CB 2.006 44.098 42.059 0.054 0.000 1.272 76 L HN 0.501 nan 8.230 nan 0.000 0.421 77 V N 1.395 121.356 119.914 0.077 0.000 2.555 77 V HA 0.963 5.084 4.120 0.001 0.000 0.302 77 V C 0.335 176.413 176.094 -0.027 0.000 1.038 77 V CA -0.054 62.258 62.300 0.021 0.000 0.887 77 V CB 1.623 33.469 31.823 0.038 0.000 0.991 77 V HN 1.021 nan 8.190 nan 0.000 0.434 78 G N 4.776 113.552 108.800 -0.039 0.000 2.428 78 G HA2 0.442 4.403 3.960 0.001 0.000 0.305 78 G HA3 0.442 4.403 3.960 0.001 0.000 0.305 78 G C -3.170 171.697 174.900 -0.055 0.000 1.260 78 G CA -0.443 44.625 45.100 -0.053 0.000 0.853 78 G HN 0.423 nan 8.290 nan 0.000 0.480 79 P HA 0.255 nan 4.420 nan 0.000 0.219 79 P C -0.225 177.024 177.300 -0.085 0.000 1.832 79 P CA 0.187 63.248 63.100 -0.066 0.000 1.014 79 P CB 0.407 32.074 31.700 -0.055 0.000 1.939 80 T N 1.695 116.191 114.554 -0.095 0.000 2.867 80 T HA 0.416 4.767 4.350 0.001 0.000 0.282 80 T C -1.458 173.110 174.700 -0.220 0.000 1.000 80 T CA -2.162 59.860 62.100 -0.130 0.000 1.042 80 T CB 0.892 69.712 68.868 -0.080 0.000 0.973 80 T HN -0.060 nan 8.240 nan 0.000 0.465 81 P HA 0.143 nan 4.420 nan 0.000 0.220 81 P C -0.577 176.172 177.300 -0.919 0.000 1.148 81 P CA 0.876 63.535 63.100 -0.734 0.000 0.803 81 P CB 0.077 31.152 31.700 -1.041 0.000 0.782 82 F N -2.163 117.776 119.950 -0.019 0.000 2.645 82 F HA 0.325 4.852 4.527 0.000 0.000 0.310 82 F C 0.165 175.954 175.800 -0.020 0.000 1.102 82 F CA -1.668 56.321 58.000 -0.018 0.000 0.952 82 F CB 0.416 39.406 39.000 -0.018 0.000 1.326 82 F HN -0.415 nan 8.300 nan 0.000 0.456 83 N N 2.052 120.877 118.700 0.209 0.000 2.458 83 N HA 0.432 5.172 4.740 0.001 0.000 0.270 83 N C -0.864 174.704 175.510 0.095 0.000 1.102 83 N CA 0.092 53.201 53.050 0.099 0.000 0.967 83 N CB 1.151 39.676 38.487 0.065 0.000 1.078 83 N HN 0.460 nan 8.380 nan 0.000 0.471 84 I N 3.187 123.795 120.570 0.063 0.000 2.406 84 I HA 0.297 4.468 4.170 0.001 0.000 0.290 84 I C -0.098 176.032 176.117 0.022 0.000 0.999 84 I CA -0.748 60.580 61.300 0.047 0.000 1.124 84 I CB 1.648 39.674 38.000 0.045 0.000 1.289 84 I HN 0.179 nan 8.210 nan 0.000 0.441 85 I N 5.792 126.369 120.570 0.012 0.000 2.297 85 I HA 0.333 4.504 4.170 0.001 0.000 0.291 85 I C 0.842 176.957 176.117 -0.002 0.000 1.033 85 I CA 0.118 61.420 61.300 0.002 0.000 1.253 85 I CB 0.459 38.456 38.000 -0.006 0.000 1.396 85 I HN 0.605 nan 8.210 nan 0.000 0.476 86 G N 5.587 114.387 108.800 -0.000 0.000 2.568 86 G HA2 0.384 4.345 3.960 0.001 0.000 0.293 86 G HA3 0.384 4.345 3.960 0.001 0.000 0.293 86 G C 0.817 175.714 174.900 -0.005 0.000 1.347 86 G CA -0.513 44.585 45.100 -0.003 0.000 1.039 86 G HN 0.551 nan 8.290 nan 0.000 0.523 87 R N 0.077 120.574 120.500 -0.005 0.000 2.152 87 R HA -0.110 4.231 4.340 0.001 0.000 0.232 87 R C 2.444 178.743 176.300 -0.001 0.000 1.117 87 R CA 1.317 57.414 56.100 -0.005 0.000 0.981 87 R CB -0.078 30.220 30.300 -0.004 0.000 0.870 87 R HN 0.675 nan 8.270 nan 0.000 0.451 88 N N 1.151 119.853 118.700 0.003 0.000 2.149 88 N HA -0.200 4.541 4.740 0.001 0.000 0.188 88 N C 1.486 177.000 175.510 0.007 0.000 1.019 88 N CA 1.511 54.565 53.050 0.008 0.000 0.857 88 N CB -0.301 38.194 38.487 0.014 0.000 0.997 88 N HN 0.286 nan 8.380 nan 0.000 0.426 89 L N -0.127 121.098 121.223 0.004 0.000 2.416 89 L HA 0.197 4.538 4.340 0.001 0.000 0.216 89 L C 2.327 179.190 176.870 -0.011 0.000 1.098 89 L CA 0.040 54.880 54.840 0.000 0.000 0.840 89 L CB -0.130 41.930 42.059 0.002 0.000 0.981 89 L HN 0.024 nan 8.230 nan 0.000 0.462 90 L N -0.222 120.992 121.223 -0.015 0.000 2.141 90 L HA -0.144 4.197 4.340 0.001 0.000 0.209 90 L C 2.737 179.592 176.870 -0.025 0.000 1.094 90 L CA 1.632 56.455 54.840 -0.028 0.000 0.763 90 L CB -0.891 41.153 42.059 -0.025 0.000 0.908 90 L HN 0.410 nan 8.230 nan 0.000 0.437 91 T N -3.729 110.818 114.554 -0.012 0.000 2.915 91 T HA -0.212 4.139 4.350 0.001 0.000 0.269 91 T C 1.760 176.457 174.700 -0.005 0.000 1.071 91 T CA 0.909 63.004 62.100 -0.007 0.000 1.132 91 T CB -0.140 68.728 68.868 -0.001 0.000 0.878 91 T HN 0.361 nan 8.240 nan 0.000 0.479 92 Q N 0.565 120.362 119.800 -0.004 0.000 2.269 92 Q HA 0.205 4.545 4.340 0.001 0.000 0.201 92 Q C 2.139 178.145 176.000 0.010 0.000 0.946 92 Q CA 0.831 56.638 55.803 0.007 0.000 0.877 92 Q CB -0.120 28.627 28.738 0.014 0.000 0.963 92 Q HN 0.838 nan 8.270 nan 0.000 0.472 93 I N -4.120 116.438 120.570 -0.019 0.000 3.810 93 I HA 0.360 4.531 4.170 0.001 0.000 0.322 93 I C 0.745 176.823 176.117 -0.065 0.000 1.288 93 I CA 0.561 61.831 61.300 -0.050 0.000 1.143 93 I CB -0.058 37.838 38.000 -0.174 0.000 1.012 93 I HN 0.136 nan 8.210 nan 0.000 0.423 94 G N 1.471 110.254 108.800 -0.029 0.000 2.147 94 G HA2 -0.309 3.652 3.960 0.001 0.000 0.244 94 G HA3 -0.309 3.652 3.960 0.001 0.000 0.244 94 G C 0.257 175.137 174.900 -0.034 0.000 1.005 94 G CA 0.086 45.175 45.100 -0.018 0.000 0.713 94 G HN 0.608 nan 8.290 nan 0.000 0.515 95 C N 2.431 121.701 119.300 -0.050 0.000 2.576 95 C HA 0.725 5.185 4.460 0.001 0.000 0.401 95 C C 1.305 176.281 174.990 -0.023 0.000 1.314 95 C CA 0.673 59.663 59.018 -0.047 0.000 1.855 95 C CB -0.703 27.000 27.740 -0.061 0.000 2.537 95 C HN 0.918 nan 8.230 nan 0.000 0.578 96 T N 4.690 119.235 114.554 -0.015 0.000 2.932 96 T HA 0.637 4.987 4.350 0.001 0.000 0.289 96 T C -0.784 173.921 174.700 0.008 0.000 1.039 96 T CA -0.885 61.213 62.100 -0.003 0.000 1.024 96 T CB 1.511 70.376 68.868 -0.004 0.000 1.090 96 T HN 0.570 nan 8.240 nan 0.000 0.496 97 L N 1.938 123.176 121.223 0.025 0.000 2.313 97 L HA 0.558 4.898 4.340 0.001 0.000 0.283 97 L C -0.890 176.028 176.870 0.079 0.000 1.013 97 L CA -0.576 54.297 54.840 0.057 0.000 0.816 97 L CB 1.050 43.151 42.059 0.070 0.000 1.236 97 L HN 0.736 nan 8.230 nan 0.000 0.419 98 N N 5.513 124.269 118.700 0.093 0.000 2.410 98 N HA 0.524 5.265 4.740 0.001 0.000 0.287 98 N C -1.329 174.280 175.510 0.164 0.000 1.044 98 N CA -0.212 52.873 53.050 0.058 0.000 0.881 98 N CB 2.056 40.553 38.487 0.017 0.000 1.405 98 N HN 0.486 nan 8.380 nan 0.000 0.490 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574