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 1ibm_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.630 123.200 120.570 0.001 0.000 2.542 4 I HA 0.232 4.402 4.170 -0.000 0.000 0.278 4 I C -0.109 176.009 176.117 0.002 0.000 1.069 4 I CA -0.464 60.837 61.300 0.001 0.000 1.100 4 I CB 1.355 39.355 38.000 0.000 0.000 1.204 4 I HN 0.494 nan 8.210 nan 0.000 0.470 5 R N 5.552 126.054 120.500 0.002 0.000 2.498 5 R HA 0.307 4.647 4.340 -0.000 0.000 0.334 5 R C -0.275 176.026 176.300 0.003 0.000 1.106 5 R CA 0.208 56.310 56.100 0.003 0.000 0.995 5 R CB 0.095 30.397 30.300 0.004 0.000 0.989 5 R HN 0.473 nan 8.270 nan 0.000 0.455 6 I N 3.490 124.063 120.570 0.003 0.000 2.312 6 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 6 I C 0.266 176.386 176.117 0.005 0.000 1.008 6 I CA -0.244 61.057 61.300 0.003 0.000 1.226 6 I CB 1.228 39.229 38.000 0.002 0.000 1.371 6 I HN 0.238 nan 8.210 nan 0.000 0.468 7 K N 7.546 127.949 120.400 0.005 0.000 2.521 7 K HA 0.521 4.841 4.320 -0.000 0.000 0.248 7 K C -1.208 175.396 176.600 0.007 0.000 0.978 7 K CA -0.528 55.765 56.287 0.009 0.000 0.947 7 K CB 1.109 33.615 32.500 0.010 0.000 1.165 7 K HN 0.557 nan 8.250 nan 0.000 0.445 8 L N 5.454 126.684 121.223 0.011 0.000 2.264 8 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 8 L C -0.100 176.784 176.870 0.022 0.000 1.044 8 L CA -0.461 54.384 54.840 0.008 0.000 0.807 8 L CB 0.837 42.899 42.059 0.005 0.000 1.192 8 L HN 0.526 nan 8.230 nan 0.000 0.425 9 R N 2.630 123.138 120.500 0.013 0.000 2.514 9 R HA 0.819 5.159 4.340 -0.000 0.000 0.296 9 R C -0.709 175.591 176.300 0.001 0.000 1.012 9 R CA -0.689 55.433 56.100 0.036 0.000 0.897 9 R CB 1.718 32.040 30.300 0.036 0.000 1.184 9 R HN 0.586 nan 8.270 nan 0.000 0.440 10 G N 1.009 109.847 108.800 0.063 0.000 3.015 10 G HA2 0.433 4.393 3.960 -0.000 0.000 0.281 10 G HA3 0.433 4.393 3.960 -0.000 0.000 0.281 10 G C -0.593 174.460 174.900 0.255 0.000 1.386 10 G CA -1.014 44.092 45.100 0.010 0.000 0.959 10 G HN 0.527 nan 8.290 nan 0.000 0.522 11 F N -0.853 119.175 119.950 0.131 0.000 2.749 11 F HA 0.227 4.754 4.527 -0.000 0.000 0.300 11 F C 0.741 176.695 175.800 0.256 0.000 1.103 11 F CA -0.246 57.856 58.000 0.171 0.000 1.342 11 F CB 0.996 40.053 39.000 0.094 0.000 1.098 11 F HN 0.143 nan 8.300 nan 0.000 0.586 12 D N 0.444 121.049 120.400 0.343 0.000 2.308 12 D HA 0.011 4.651 4.640 -0.000 0.000 0.242 12 D C 0.589 176.882 176.300 -0.012 0.000 1.059 12 D CA -0.232 53.879 54.000 0.184 0.000 0.830 12 D CB 0.856 41.708 40.800 0.087 0.000 1.161 12 D HN 0.268 nan 8.370 nan 0.000 0.494 13 H N 2.896 121.780 119.070 -0.311 0.000 2.572 13 H HA 0.155 4.711 4.556 -0.000 0.000 0.278 13 H C -0.190 175.012 175.328 -0.211 0.000 1.050 13 H CA 0.247 55.977 56.048 -0.530 0.000 1.168 13 H CB 0.341 29.703 29.762 -0.668 0.000 1.316 13 H HN 0.358 nan 8.280 nan 0.000 0.610 14 K N -0.874 119.248 120.400 -0.464 0.000 2.562 14 K HA 0.039 4.359 4.320 -0.000 0.000 0.218 14 K C 1.416 177.909 176.600 -0.178 0.000 1.374 14 K CA 0.427 56.486 56.287 -0.380 0.000 0.996 14 K CB 0.833 33.076 32.500 -0.428 0.000 1.127 14 K HN 0.044 nan 8.250 nan 0.000 0.603 15 T N 1.314 115.796 114.554 -0.120 0.000 3.009 15 T HA 0.162 4.512 4.350 -0.000 0.000 0.258 15 T C 1.691 176.361 174.700 -0.049 0.000 1.063 15 T CA 0.565 62.629 62.100 -0.061 0.000 1.139 15 T CB 0.170 69.024 68.868 -0.023 0.000 0.890 15 T HN 0.015 nan 8.240 nan 0.000 0.471 16 L N 0.481 121.676 121.223 -0.047 0.000 2.034 16 L HA 0.009 4.349 4.340 -0.000 0.000 0.203 16 L C 2.580 179.427 176.870 -0.040 0.000 1.074 16 L CA 1.226 56.050 54.840 -0.026 0.000 0.748 16 L CB -0.598 41.462 42.059 0.002 0.000 0.905 16 L HN 0.177 nan 8.230 nan 0.000 0.439 17 D N 0.400 120.761 120.400 -0.064 0.000 2.172 17 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 17 D C 2.012 178.279 176.300 -0.055 0.000 0.999 17 D CA 1.622 55.585 54.000 -0.062 0.000 0.856 17 D CB 0.128 40.869 40.800 -0.098 0.000 0.934 17 D HN 0.357 nan 8.370 nan 0.000 0.453 18 A N 0.731 123.512 122.820 -0.064 0.000 1.824 18 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 18 A C 2.267 179.831 177.584 -0.034 0.000 1.209 18 A CA 2.463 54.470 52.037 -0.050 0.000 0.614 18 A CB -1.223 17.746 19.000 -0.051 0.000 0.852 18 A HN 0.275 nan 8.150 nan 0.000 0.447 19 S N -0.370 115.311 115.700 -0.031 0.000 2.531 19 S HA -0.232 4.238 4.470 -0.000 0.000 0.235 19 S C 2.187 176.776 174.600 -0.018 0.000 1.061 19 S CA 3.067 61.254 58.200 -0.023 0.000 1.250 19 S CB -1.133 62.054 63.200 -0.021 0.000 1.183 19 S HN 1.573 nan 8.310 nan 0.000 0.413 20 A N 1.127 123.938 122.820 -0.015 0.000 1.957 20 A HA -0.385 3.935 4.320 -0.000 0.000 0.224 20 A C 2.302 179.880 177.584 -0.011 0.000 1.287 20 A CA 2.892 54.923 52.037 -0.010 0.000 0.682 20 A CB -1.675 17.322 19.000 -0.006 0.000 0.833 20 A HN 0.887 nan 8.150 nan 0.000 0.482 21 Q N -0.631 119.159 119.800 -0.015 0.000 2.308 21 Q HA -0.241 4.099 4.340 -0.000 0.000 0.209 21 Q C 1.865 177.858 176.000 -0.012 0.000 0.985 21 Q CA 1.934 57.728 55.803 -0.014 0.000 0.881 21 Q CB -0.089 28.638 28.738 -0.019 0.000 0.917 21 Q HN 0.811 nan 8.270 nan 0.000 0.443 22 K N -0.123 120.270 120.400 -0.013 0.000 1.991 22 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 22 K C 1.924 178.518 176.600 -0.009 0.000 1.038 22 K CA 1.093 57.374 56.287 -0.011 0.000 0.943 22 K CB -0.202 32.290 32.500 -0.012 0.000 0.736 22 K HN 0.083 nan 8.250 nan 0.000 0.440 23 I N 1.701 122.266 120.570 -0.008 0.000 2.462 23 I HA -0.286 3.884 4.170 -0.000 0.000 0.259 23 I C 2.091 178.205 176.117 -0.005 0.000 1.156 23 I CA 1.150 62.446 61.300 -0.006 0.000 1.417 23 I CB -0.680 37.317 38.000 -0.005 0.000 1.088 23 I HN -0.002 nan 8.210 nan 0.000 0.442 24 V N -0.051 119.860 119.914 -0.005 0.000 2.251 24 V HA -0.194 3.926 4.120 -0.000 0.000 0.237 24 V C 2.331 178.423 176.094 -0.004 0.000 1.040 24 V CA 1.682 63.980 62.300 -0.003 0.000 1.005 24 V CB -0.691 31.130 31.823 -0.003 0.000 0.645 24 V HN 0.365 nan 8.190 nan 0.000 0.458 25 E N 0.418 120.615 120.200 -0.005 0.000 2.085 25 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 25 E C 2.227 178.824 176.600 -0.004 0.000 0.994 25 E CA 1.298 57.696 56.400 -0.004 0.000 0.801 25 E CB -0.393 29.303 29.700 -0.005 0.000 0.743 25 E HN 0.557 nan 8.360 nan 0.000 0.453 26 A N 2.030 124.847 122.820 -0.005 0.000 1.862 26 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 26 A C 2.175 179.757 177.584 -0.004 0.000 1.251 26 A CA 2.112 54.146 52.037 -0.005 0.000 0.673 26 A CB -0.919 18.078 19.000 -0.006 0.000 0.843 26 A HN 0.308 nan 8.150 nan 0.000 0.458 27 A N -1.267 121.551 122.820 -0.003 0.000 2.543 27 A HA 0.306 4.626 4.320 -0.000 0.000 0.258 27 A C 1.464 179.047 177.584 -0.002 0.000 1.391 27 A CA 0.022 52.057 52.037 -0.003 0.000 1.066 27 A CB -0.576 18.423 19.000 -0.003 0.000 0.972 27 A HN 0.492 nan 8.150 nan 0.000 0.560 28 R N -0.901 119.598 120.500 -0.002 0.000 2.334 28 R HA 0.126 4.466 4.340 -0.000 0.000 0.220 28 R C 0.826 177.125 176.300 -0.002 0.000 0.917 28 R CA 0.321 56.420 56.100 -0.002 0.000 1.073 28 R CB 0.235 30.534 30.300 -0.002 0.000 1.056 28 R HN 0.505 nan 8.270 nan 0.000 0.506 29 R N -2.544 117.955 120.500 -0.002 0.000 2.650 29 R HA 0.051 4.391 4.340 -0.000 0.000 0.212 29 R C 1.815 178.114 176.300 -0.002 0.000 0.904 29 R CA 0.649 56.748 56.100 -0.002 0.000 1.021 29 R CB -0.150 30.149 30.300 -0.002 0.000 1.519 29 R HN 0.028 nan 8.270 nan 0.000 0.639 30 S N -0.223 115.476 115.700 -0.002 0.000 2.428 30 S HA 0.130 4.600 4.470 -0.000 0.000 0.230 30 S C 1.150 175.749 174.600 -0.001 0.000 1.014 30 S CA 0.775 58.974 58.200 -0.002 0.000 0.957 30 S CB 0.006 63.205 63.200 -0.002 0.000 0.784 30 S HN 0.347 nan 8.310 nan 0.000 0.499 31 G N 0.486 109.286 108.800 -0.001 0.000 3.264 31 G HA2 0.716 4.676 3.960 -0.000 0.000 0.168 31 G HA3 0.716 4.676 3.960 -0.000 0.000 0.168 31 G C 0.211 175.110 174.900 -0.001 0.000 1.145 31 G CA -0.340 44.759 45.100 -0.001 0.000 0.855 31 G HN 0.532 nan 8.290 nan 0.000 0.629 32 A N -0.938 121.882 122.820 -0.000 0.000 2.529 32 A HA 0.395 4.715 4.320 -0.000 0.000 0.243 32 A C 1.300 178.884 177.584 0.000 0.000 1.781 32 A CA 1.110 53.147 52.037 0.000 0.000 0.877 32 A CB -0.361 18.639 19.000 0.000 0.000 1.601 32 A HN 0.552 nan 8.150 nan 0.000 0.674 33 Q N -1.191 118.610 119.800 0.000 0.000 2.179 33 Q HA 0.436 4.776 4.340 -0.000 0.000 0.213 33 Q C -0.882 175.118 176.000 0.001 0.000 0.833 33 Q CA 0.128 55.931 55.803 0.000 0.000 0.990 33 Q CB -0.142 28.597 28.738 0.001 0.000 1.132 33 Q HN 0.662 nan 8.270 nan 0.000 0.493 34 V N 0.128 120.042 119.914 0.001 0.000 3.670 34 V HA -0.276 3.844 4.120 -0.000 0.000 0.524 34 V C 0.577 176.672 176.094 0.002 0.000 0.682 34 V CA 1.038 63.339 62.300 0.001 0.000 2.081 34 V CB -0.839 30.985 31.823 0.001 0.000 2.492 34 V HN 0.406 nan 8.190 nan 0.000 0.515 35 S N 2.110 117.812 115.700 0.003 0.000 2.701 35 S HA 0.423 4.893 4.470 -0.000 0.000 0.220 35 S C 0.817 175.420 174.600 0.005 0.000 0.954 35 S CA 1.465 59.668 58.200 0.004 0.000 0.936 35 S CB -1.095 62.108 63.200 0.005 0.000 0.777 35 S HN 2.745 nan 8.310 nan 0.000 0.518 36 G N 2.363 111.165 108.800 0.004 0.000 2.801 36 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 36 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 36 G C -2.987 171.917 174.900 0.006 0.000 1.507 36 G CA -0.562 44.541 45.100 0.005 0.000 0.980 36 G HN 0.315 nan 8.290 nan 0.000 0.589 37 P HA 0.380 nan 4.420 nan 0.000 0.279 37 P C 0.087 177.394 177.300 0.013 0.000 1.318 37 P CA -0.063 63.042 63.100 0.008 0.000 0.819 37 P CB 0.126 31.829 31.700 0.006 0.000 0.927 38 I N 6.246 126.825 120.570 0.015 0.000 2.321 38 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 38 I C -1.010 175.123 176.117 0.027 0.000 0.998 38 I CA -2.852 58.460 61.300 0.019 0.000 1.227 38 I CB 1.333 39.344 38.000 0.017 0.000 1.368 38 I HN 0.094 nan 8.210 nan 0.000 0.466 39 P HA -0.233 nan 4.420 nan 0.000 0.207 39 P C 0.281 177.613 177.300 0.053 0.000 1.115 39 P CA 1.061 64.188 63.100 0.046 0.000 0.956 39 P CB 0.289 32.016 31.700 0.045 0.000 0.774 40 L N -2.702 118.548 121.223 0.045 0.000 1.827 40 L HA -0.060 4.280 4.340 -0.000 0.000 0.479 40 L C -2.190 174.712 176.870 0.052 0.000 1.002 40 L CA -1.001 53.865 54.840 0.043 0.000 1.221 40 L CB -1.227 40.858 42.059 0.042 0.000 1.417 40 L HN 0.190 nan 8.230 nan 0.000 0.749 41 P HA -0.016 nan 4.420 nan 0.000 0.266 41 P C -0.192 177.128 177.300 0.033 0.000 1.180 41 P CA 0.224 63.344 63.100 0.032 0.000 0.765 41 P CB 0.385 32.095 31.700 0.018 0.000 0.806 42 T N 2.967 117.532 114.554 0.018 0.000 2.918 42 T HA 0.381 4.731 4.350 -0.000 0.000 0.283 42 T C 0.488 175.164 174.700 -0.041 0.000 1.001 42 T CA -0.612 61.474 62.100 -0.023 0.000 1.041 42 T CB 0.787 69.612 68.868 -0.072 0.000 1.028 42 T HN 0.313 nan 8.240 nan 0.000 0.511 43 R N 1.613 122.078 120.500 -0.057 0.000 2.415 43 R HA 0.421 4.761 4.340 -0.000 0.000 0.292 43 R C -1.092 175.167 176.300 -0.069 0.000 1.295 43 R CA -0.433 55.639 56.100 -0.047 0.000 1.137 43 R CB 1.211 31.500 30.300 -0.017 0.000 1.135 43 R HN 0.368 nan 8.270 nan 0.000 0.560 44 V N 4.021 123.886 119.914 -0.081 0.000 2.614 44 V HA 0.233 4.353 4.120 -0.000 0.000 0.291 44 V C 0.553 176.593 176.094 -0.089 0.000 1.049 44 V CA -0.180 62.067 62.300 -0.088 0.000 1.038 44 V CB 0.939 32.713 31.823 -0.082 0.000 0.980 44 V HN 0.474 nan 8.190 nan 0.000 0.481 45 R N 4.965 125.416 120.500 -0.081 0.000 2.360 45 R HA 0.516 4.856 4.340 -0.000 0.000 0.318 45 R C -0.421 175.773 176.300 -0.176 0.000 0.950 45 R CA -0.488 55.523 56.100 -0.148 0.000 0.837 45 R CB 1.446 31.702 30.300 -0.074 0.000 1.165 45 R HN 0.649 nan 8.270 nan 0.000 0.458 46 R N 2.116 122.430 120.500 -0.310 0.000 2.540 46 R HA 0.520 4.860 4.340 -0.000 0.000 0.287 46 R C -0.604 175.428 176.300 -0.447 0.000 0.980 46 R CA -0.484 55.479 56.100 -0.228 0.000 0.966 46 R CB 1.133 31.292 30.300 -0.234 0.000 1.106 46 R HN 0.266 nan 8.270 nan 0.000 0.480 47 F N -0.130 119.864 119.950 0.074 0.000 2.518 47 F HA 0.298 4.825 4.527 0.000 0.000 0.323 47 F C 0.019 175.945 175.800 0.210 0.000 1.129 47 F CA -0.660 57.428 58.000 0.148 0.000 0.920 47 F CB 2.433 41.577 39.000 0.241 0.000 1.160 47 F HN 0.257 nan 8.300 nan 0.000 0.440 48 T N 3.835 118.574 114.554 0.309 0.000 2.842 48 T HA 0.581 4.931 4.350 -0.000 0.000 0.308 48 T C -0.694 174.088 174.700 0.138 0.000 1.041 48 T CA -0.607 61.649 62.100 0.260 0.000 0.964 48 T CB 0.672 69.686 68.868 0.243 0.000 0.972 48 T HN 0.400 nan 8.240 nan 0.000 0.460 49 V N 2.038 121.991 119.914 0.065 0.000 2.604 49 V HA 0.629 4.749 4.120 -0.000 0.000 0.305 49 V C 0.296 176.385 176.094 -0.009 0.000 1.043 49 V CA -1.396 60.942 62.300 0.064 0.000 0.888 49 V CB 1.217 33.121 31.823 0.135 0.000 0.995 49 V HN 0.782 nan 8.190 nan 0.000 0.429 50 I N 2.976 123.552 120.570 0.010 0.000 2.880 50 I HA 0.061 4.231 4.170 -0.000 0.000 0.296 50 I C 1.837 177.952 176.117 -0.004 0.000 1.220 50 I CA 0.324 61.623 61.300 -0.002 0.000 1.435 50 I CB 0.404 38.419 38.000 0.025 0.000 1.339 50 I HN 0.837 nan 8.210 nan 0.000 0.583 51 R N 3.645 124.128 120.500 -0.029 0.000 2.115 51 R HA -0.000 4.340 4.340 -0.000 0.000 0.226 51 R C 0.810 177.108 176.300 -0.003 0.000 1.100 51 R CA 1.028 57.108 56.100 -0.034 0.000 0.980 51 R CB 0.109 30.369 30.300 -0.067 0.000 0.875 51 R HN 0.891 nan 8.270 nan 0.000 0.445 52 G N -0.107 108.701 108.800 0.012 0.000 3.013 52 G HA2 0.520 4.480 3.960 -0.000 0.000 0.278 52 G HA3 0.520 4.480 3.960 -0.000 0.000 0.278 52 G C -2.682 172.273 174.900 0.091 0.000 1.353 52 G CA -1.170 43.948 45.100 0.030 0.000 1.043 52 G HN 0.040 nan 8.290 nan 0.000 0.523 53 P HA 0.494 nan 4.420 nan 0.000 0.284 53 P C -0.618 176.855 177.300 0.289 0.000 1.287 53 P CA -0.654 62.546 63.100 0.167 0.000 0.824 53 P CB 1.133 32.917 31.700 0.141 0.000 1.180 54 F N 0.644 120.635 119.950 0.068 0.000 1.974 54 F HA -0.308 4.219 4.527 0.000 0.000 0.258 54 F C 1.373 177.210 175.800 0.061 0.000 1.045 54 F CA 1.871 59.904 58.000 0.056 0.000 0.902 54 F CB -0.744 38.287 39.000 0.052 0.000 1.343 54 F HN 0.828 nan 8.300 nan 0.000 0.742 55 K N 3.163 123.377 120.400 -0.311 0.000 2.147 55 K HA -0.356 3.964 4.320 -0.000 0.000 0.260 55 K C 0.326 176.889 176.600 -0.062 0.000 1.616 55 K CA 1.156 57.276 56.287 -0.278 0.000 0.716 55 K CB -0.794 31.453 32.500 -0.421 0.000 0.803 55 K HN 1.208 nan 8.250 nan 0.000 0.884 56 H N -0.505 118.544 119.070 -0.035 0.000 3.080 56 H HA -0.140 4.416 4.556 -0.000 0.000 0.254 56 H C 1.305 176.614 175.328 -0.031 0.000 1.179 56 H CA 1.843 57.882 56.048 -0.015 0.000 1.144 56 H CB -1.795 27.972 29.762 0.009 0.000 1.261 56 H HN 0.663 nan 8.280 nan 0.000 0.333 57 K N 0.284 120.689 120.400 0.008 0.000 2.351 57 K HA -0.218 4.102 4.320 -0.000 0.000 0.204 57 K C 0.677 177.275 176.600 -0.002 0.000 1.041 57 K CA 2.346 58.627 56.287 -0.010 0.000 0.935 57 K CB -0.022 32.453 32.500 -0.041 0.000 0.734 57 K HN 0.228 nan 8.250 nan 0.000 0.486 58 D N 0.122 120.529 120.400 0.012 0.000 2.491 58 D HA 0.150 4.790 4.640 -0.000 0.000 0.228 58 D C 0.301 176.596 176.300 -0.010 0.000 1.183 58 D CA 0.034 54.032 54.000 -0.003 0.000 0.827 58 D CB 0.733 41.533 40.800 -0.001 0.000 0.989 58 D HN 0.249 nan 8.370 nan 0.000 0.494 59 S N 0.393 116.091 115.700 -0.004 0.000 2.310 59 S HA 0.039 4.509 4.470 -0.000 0.000 0.205 59 S C 0.977 175.525 174.600 -0.087 0.000 1.020 59 S CA 0.211 58.392 58.200 -0.032 0.000 0.939 59 S CB 0.679 63.871 63.200 -0.013 0.000 0.919 59 S HN 0.105 nan 8.310 nan 0.000 0.501 60 R N 0.602 121.043 120.500 -0.098 0.000 4.048 60 R HA -0.182 4.158 4.340 -0.000 0.000 0.247 60 R C -0.159 175.988 176.300 -0.256 0.000 0.258 60 R CA 1.619 57.613 56.100 -0.177 0.000 0.890 60 R CB -1.373 28.781 30.300 -0.243 0.000 0.995 60 R HN 0.659 nan 8.270 nan 0.000 0.561 61 E N 0.282 120.257 120.200 -0.374 0.000 7.552 61 E HA -0.164 4.186 4.350 -0.000 0.000 0.415 61 E C -1.454 174.802 176.600 -0.574 0.000 0.495 61 E CA 0.720 56.864 56.400 -0.426 0.000 0.933 61 E CB -0.609 28.872 29.700 -0.365 0.000 0.951 61 E HN 0.564 nan 8.360 nan 0.000 0.262 62 H N 3.055 121.900 119.070 -0.374 0.000 2.502 62 H HA 0.679 5.235 4.556 0.000 0.000 0.338 62 H C -0.444 174.644 175.328 -0.400 0.000 1.155 62 H CA -0.377 55.478 56.048 -0.322 0.000 1.237 62 H CB 0.947 30.641 29.762 -0.112 0.000 1.534 62 H HN 0.264 nan 8.280 nan 0.000 0.523 63 F N 1.179 121.293 119.950 0.273 0.000 2.561 63 F HA 0.208 4.735 4.527 -0.000 0.000 0.313 63 F C 0.167 176.136 175.800 0.282 0.000 1.126 63 F CA -0.830 57.281 58.000 0.185 0.000 0.918 63 F CB 1.905 40.956 39.000 0.084 0.000 1.199 63 F HN 0.645 nan 8.300 nan 0.000 0.444 64 E N 2.838 123.256 120.200 0.364 0.000 2.672 64 E HA 0.745 5.095 4.350 -0.000 0.000 0.235 64 E C -1.319 175.398 176.600 0.195 0.000 0.906 64 E CA -0.933 55.616 56.400 0.248 0.000 0.973 64 E CB 2.710 32.463 29.700 0.089 0.000 1.478 64 E HN 0.652 nan 8.360 nan 0.000 0.430 65 L N 0.560 121.816 121.223 0.054 0.000 2.318 65 L HA 0.246 4.586 4.340 -0.000 0.000 0.263 65 L C -1.092 175.669 176.870 -0.181 0.000 1.461 65 L CA -0.327 54.449 54.840 -0.107 0.000 0.749 65 L CB 0.548 42.572 42.059 -0.058 0.000 0.917 65 L HN 0.494 nan 8.230 nan 0.000 0.531 66 R N 1.081 121.482 120.500 -0.164 0.000 2.474 66 R HA 0.100 4.440 4.340 -0.000 0.000 0.339 66 R C -0.088 176.045 176.300 -0.279 0.000 1.033 66 R CA 0.211 56.162 56.100 -0.248 0.000 0.997 66 R CB 0.113 30.244 30.300 -0.283 0.000 0.963 66 R HN 0.266 nan 8.270 nan 0.000 0.438 67 T N 4.735 119.195 114.554 -0.156 0.000 2.782 67 T HA 0.106 4.456 4.350 -0.000 0.000 0.298 67 T C 0.116 174.797 174.700 -0.031 0.000 0.944 67 T CA -0.395 61.752 62.100 0.078 0.000 1.001 67 T CB -0.015 68.948 68.868 0.158 0.000 0.932 67 T HN 0.357 nan 8.240 nan 0.000 0.524 68 H N 3.237 122.414 119.070 0.179 0.000 2.607 68 H HA 0.341 4.897 4.556 -0.000 0.000 0.367 68 H C 0.301 175.683 175.328 0.091 0.000 1.181 68 H CA -0.247 55.874 56.048 0.121 0.000 1.402 68 H CB 0.846 30.688 29.762 0.133 0.000 1.474 68 H HN 0.447 nan 8.280 nan 0.000 0.596 69 N N 1.367 120.189 118.700 0.203 0.000 2.262 69 N HA 0.375 5.115 4.740 -0.000 0.000 0.295 69 N C -0.527 175.043 175.510 0.101 0.000 1.161 69 N CA -0.671 52.450 53.050 0.118 0.000 0.767 69 N CB 2.504 41.038 38.487 0.080 0.000 1.499 69 N HN 0.401 nan 8.380 nan 0.000 0.476 70 R N 0.987 121.526 120.500 0.066 0.000 2.594 70 R HA 0.449 4.788 4.340 -0.000 0.000 0.265 70 R C -1.407 174.912 176.300 0.031 0.000 1.070 70 R CA -0.654 55.474 56.100 0.046 0.000 0.909 70 R CB 1.719 32.042 30.300 0.038 0.000 1.243 70 R HN 0.418 nan 8.270 nan 0.000 0.455 71 L N 2.421 123.659 121.223 0.025 0.000 2.370 71 L HA 0.560 4.900 4.340 -0.000 0.000 0.266 71 L C 0.171 177.049 176.870 0.012 0.000 1.002 71 L CA -0.431 54.420 54.840 0.018 0.000 0.818 71 L CB 2.494 44.564 42.059 0.018 0.000 1.325 71 L HN 0.447 nan 8.230 nan 0.000 0.418 72 V N 0.680 120.599 119.914 0.009 0.000 3.444 72 V HA 0.278 4.398 4.120 -0.000 0.000 0.210 72 V C -0.655 175.442 176.094 0.005 0.000 1.217 72 V CA 0.009 62.313 62.300 0.006 0.000 1.302 72 V CB -0.064 31.761 31.823 0.003 0.000 1.341 72 V HN 0.881 nan 8.190 nan 0.000 0.522 73 D N 0.365 120.767 120.400 0.004 0.000 4.847 73 D HA -0.127 4.513 4.640 -0.000 0.000 0.237 73 D C -0.968 175.333 176.300 0.003 0.000 1.164 73 D CA 0.511 54.514 54.000 0.004 0.000 1.196 73 D CB -0.488 40.315 40.800 0.005 0.000 0.717 73 D HN 0.367 nan 8.370 nan 0.000 0.348 74 I N 4.075 124.646 120.570 0.002 0.000 2.355 74 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 74 I C 0.804 176.921 176.117 0.001 0.000 0.999 74 I CA -0.814 60.487 61.300 0.001 0.000 1.163 74 I CB 1.037 39.037 38.000 0.000 0.000 1.316 74 I HN 0.224 nan 8.210 nan 0.000 0.454 75 I N 5.670 126.241 120.570 0.001 0.000 2.783 75 I HA 0.301 4.471 4.170 -0.000 0.000 0.312 75 I C 0.133 176.251 176.117 0.001 0.000 0.988 75 I CA -0.746 60.554 61.300 0.001 0.000 1.182 75 I CB 0.843 38.844 38.000 0.001 0.000 1.368 75 I HN 0.648 nan 8.210 nan 0.000 0.511 76 N N 1.812 120.512 118.700 0.000 0.000 2.681 76 N HA -0.101 4.638 4.740 -0.000 0.000 0.259 76 N C -2.472 173.038 175.510 -0.000 0.000 1.066 76 N CA 0.114 53.164 53.050 0.000 0.000 0.717 76 N CB -1.378 37.109 38.487 0.000 0.000 0.885 76 N HN 0.383 nan 8.380 nan 0.000 0.547 77 P HA 0.297 nan 4.420 nan 0.000 0.285 77 P C -0.195 177.105 177.300 -0.001 0.000 1.259 77 P CA -0.121 62.978 63.100 -0.001 0.000 0.794 77 P CB 1.204 32.904 31.700 -0.001 0.000 0.940 78 N N 2.331 121.031 118.700 -0.001 0.000 3.100 78 N HA 0.340 5.080 4.740 -0.000 0.000 0.344 78 N C 1.242 176.751 175.510 -0.001 0.000 1.413 78 N CA -0.686 52.364 53.050 -0.001 0.000 0.752 78 N CB 0.906 39.392 38.487 -0.001 0.000 1.519 78 N HN 0.255 nan 8.380 nan 0.000 0.620 79 R N 0.508 121.008 120.500 -0.001 0.000 2.140 79 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 79 R C 1.585 177.884 176.300 -0.002 0.000 1.059 79 R CA 0.720 56.819 56.100 -0.002 0.000 1.000 79 R CB -0.215 30.084 30.300 -0.001 0.000 0.910 79 R HN 0.447 nan 8.270 nan 0.000 0.455 80 K N 0.769 121.168 120.400 -0.002 0.000 2.167 80 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 80 K C 1.606 178.205 176.600 -0.002 0.000 1.052 80 K CA 1.458 57.743 56.287 -0.002 0.000 0.956 80 K CB -0.124 32.374 32.500 -0.002 0.000 0.735 80 K HN -0.037 nan 8.250 nan 0.000 0.451 81 T N 1.286 115.839 114.554 -0.002 0.000 2.564 81 T HA -0.083 4.267 4.350 -0.000 0.000 0.259 81 T C 1.612 176.311 174.700 -0.003 0.000 1.087 81 T CA 1.735 63.834 62.100 -0.002 0.000 1.184 81 T CB -0.357 68.510 68.868 -0.002 0.000 0.864 81 T HN 0.161 nan 8.240 nan 0.000 0.403 82 I N 1.589 122.158 120.570 -0.002 0.000 3.233 82 I HA -0.110 4.060 4.170 -0.000 0.000 0.287 82 I C 2.390 178.505 176.117 -0.003 0.000 1.329 82 I CA 0.939 62.237 61.300 -0.003 0.000 1.385 82 I CB -0.451 37.547 38.000 -0.002 0.000 1.053 82 I HN 0.417 nan 8.210 nan 0.000 0.525 83 E N 0.758 120.956 120.200 -0.003 0.000 2.099 83 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 83 E C 2.068 178.665 176.600 -0.004 0.000 0.962 83 E CA 0.378 56.776 56.400 -0.003 0.000 0.826 83 E CB 0.194 29.892 29.700 -0.003 0.000 0.788 83 E HN 0.513 nan 8.360 nan 0.000 0.461 84 Q N 0.268 120.065 119.800 -0.004 0.000 2.096 84 Q HA 0.001 4.341 4.340 -0.000 0.000 0.197 84 Q C 1.684 177.681 176.000 -0.005 0.000 0.964 84 Q CA 0.804 56.604 55.803 -0.004 0.000 0.838 84 Q CB 0.101 28.837 28.738 -0.004 0.000 0.906 84 Q HN 0.319 nan 8.270 nan 0.000 0.444 85 L N 0.637 121.857 121.223 -0.005 0.000 2.801 85 L HA 0.056 4.396 4.340 -0.000 0.000 0.250 85 L C 1.449 178.316 176.870 -0.005 0.000 1.222 85 L CA -0.208 54.629 54.840 -0.005 0.000 1.054 85 L CB -0.197 41.859 42.059 -0.005 0.000 1.330 85 L HN 0.253 nan 8.230 nan 0.000 0.426 86 M N -0.652 118.945 119.600 -0.005 0.000 2.691 86 M HA 0.149 4.629 4.480 -0.000 0.000 0.261 86 M C 0.186 176.482 176.300 -0.006 0.000 1.227 86 M CA 1.221 56.518 55.300 -0.005 0.000 1.197 86 M CB 0.916 33.513 32.600 -0.005 0.000 1.294 86 M HN 0.006 nan 8.290 nan 0.000 0.508 87 T N 0.746 115.296 114.554 -0.006 0.000 3.706 87 T HA 0.416 4.766 4.350 -0.000 0.000 0.292 87 T C -0.417 174.278 174.700 -0.007 0.000 0.693 87 T CA -0.307 61.789 62.100 -0.007 0.000 1.126 87 T CB 0.134 68.998 68.868 -0.007 0.000 1.043 87 T HN 0.166 nan 8.240 nan 0.000 0.501 88 L N 0.731 121.949 121.223 -0.008 0.000 3.759 88 L HA 0.283 4.623 4.340 -0.000 0.000 0.355 88 L C 0.524 177.387 176.870 -0.010 0.000 1.271 88 L CA -0.419 54.416 54.840 -0.009 0.000 1.142 88 L CB 0.539 42.593 42.059 -0.008 0.000 1.474 88 L HN 0.515 nan 8.230 nan 0.000 0.624 89 D N 0.676 121.069 120.400 -0.011 0.000 2.371 89 D HA 0.219 4.859 4.640 -0.000 0.000 0.242 89 D C 0.585 176.877 176.300 -0.014 0.000 1.218 89 D CA 0.256 54.248 54.000 -0.013 0.000 0.945 89 D CB 1.790 42.581 40.800 -0.015 0.000 1.137 89 D HN 0.090 nan 8.370 nan 0.000 0.464 90 L N -0.321 120.893 121.223 -0.016 0.000 3.122 90 L HA 0.141 4.481 4.340 -0.000 0.000 0.296 90 L C -1.706 175.153 176.870 -0.017 0.000 1.040 90 L CA -0.560 54.271 54.840 -0.015 0.000 1.164 90 L CB 0.089 42.139 42.059 -0.015 0.000 1.990 90 L HN 0.353 nan 8.230 nan 0.000 0.579 91 P HA 0.123 nan 4.420 nan 0.000 0.271 91 P C -0.144 177.141 177.300 -0.025 0.000 1.218 91 P CA 0.358 63.445 63.100 -0.023 0.000 0.780 91 P CB 1.794 33.479 31.700 -0.026 0.000 0.901 92 T N 0.760 115.299 114.554 -0.024 0.000 3.018 92 T HA 0.093 4.443 4.350 -0.000 0.000 0.246 92 T C 1.864 176.540 174.700 -0.041 0.000 1.026 92 T CA 0.981 63.065 62.100 -0.028 0.000 1.081 92 T CB -0.291 68.566 68.868 -0.019 0.000 0.970 92 T HN 0.576 nan 8.240 nan 0.000 0.475 93 G N 1.545 110.324 108.800 -0.035 0.000 2.484 93 G HA2 0.107 4.067 3.960 -0.000 0.000 0.218 93 G HA3 0.107 4.067 3.960 -0.000 0.000 0.218 93 G C 0.716 175.559 174.900 -0.095 0.000 1.130 93 G CA 0.213 45.283 45.100 -0.050 0.000 0.784 93 G HN 0.365 nan 8.290 nan 0.000 0.543 94 V N -0.002 119.872 119.914 -0.067 0.000 3.264 94 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 94 V C 0.072 176.114 176.094 -0.087 0.000 1.086 94 V CA -0.515 61.744 62.300 -0.069 0.000 1.090 94 V CB 1.709 33.508 31.823 -0.041 0.000 1.112 94 V HN 0.283 nan 8.190 nan 0.000 0.472 95 E N 1.517 121.670 120.200 -0.078 0.000 2.406 95 E HA 0.355 4.705 4.350 -0.000 0.000 0.297 95 E C -1.789 174.783 176.600 -0.047 0.000 0.917 95 E CA -0.407 55.950 56.400 -0.073 0.000 0.795 95 E CB 1.663 31.298 29.700 -0.108 0.000 1.285 95 E HN 0.585 nan 8.360 nan 0.000 0.400 96 I N 2.010 122.560 120.570 -0.034 0.000 2.664 96 I HA 0.483 4.653 4.170 -0.000 0.000 0.308 96 I C 0.261 176.367 176.117 -0.018 0.000 0.984 96 I CA -0.715 60.572 61.300 -0.021 0.000 1.213 96 I CB 1.518 39.508 38.000 -0.017 0.000 1.379 96 I HN 0.344 nan 8.210 nan 0.000 0.501 97 E N 5.027 125.221 120.200 -0.011 0.000 2.307 97 E HA 0.555 4.905 4.350 -0.000 0.000 0.280 97 E C -1.776 174.822 176.600 -0.004 0.000 0.900 97 E CA -0.365 56.031 56.400 -0.007 0.000 0.790 97 E CB 2.083 31.780 29.700 -0.005 0.000 1.261 97 E HN 0.534 nan 8.360 nan 0.000 0.405 98 I N 2.485 123.053 120.570 -0.003 0.000 2.894 98 I HA 0.541 4.711 4.170 -0.000 0.000 0.302 98 I C -0.512 175.604 176.117 -0.001 0.000 1.188 98 I CA -0.773 60.526 61.300 -0.002 0.000 1.014 98 I CB 2.625 40.623 38.000 -0.003 0.000 1.242 98 I HN 0.304 nan 8.210 nan 0.000 0.430 99 K N 2.213 122.613 120.400 -0.000 0.000 2.610 99 K HA 0.687 5.007 4.320 -0.000 0.000 0.278 99 K C -1.224 175.376 176.600 0.001 0.000 0.964 99 K CA -0.314 55.973 56.287 0.000 0.000 0.859 99 K CB 2.236 34.736 32.500 0.001 0.000 1.434 99 K HN 0.856 nan 8.250 nan 0.000 0.410 100 T N 0.000 114.554 114.554 0.001 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 0.001 0.000 1.349 100 T CB 0.000 68.868 68.868 0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658