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 1bdr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD SVVAGIELPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.023 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 Q N 1.271 121.089 119.800 0.029 0.000 2.325 2 Q HA 0.550 4.889 4.340 -0.000 0.000 0.262 2 Q C -0.949 175.073 176.000 0.036 0.000 0.968 2 Q CA -0.642 55.181 55.803 0.034 0.000 0.877 2 Q CB 0.793 29.555 28.738 0.040 0.000 1.253 2 Q HN 0.276 nan 8.270 nan 0.000 0.448 3 I N 4.019 124.609 120.570 0.034 0.000 2.339 3 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 3 I C 0.534 176.683 176.117 0.054 0.000 0.994 3 I CA -0.448 60.875 61.300 0.038 0.000 1.191 3 I CB 1.056 39.067 38.000 0.018 0.000 1.343 3 I HN 0.629 nan 8.210 nan 0.000 0.458 4 T N 3.891 118.500 114.554 0.092 0.000 2.913 4 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 4 T C 0.738 175.488 174.700 0.082 0.000 1.008 4 T CA -0.721 61.457 62.100 0.131 0.000 1.067 4 T CB 1.694 70.740 68.868 0.296 0.000 0.996 4 T HN 0.433 nan 8.240 nan 0.000 0.513 5 L N 0.817 122.016 121.223 -0.040 0.000 2.783 5 L HA 0.270 4.610 4.340 -0.000 0.000 0.236 5 L C 0.865 177.641 176.870 -0.156 0.000 1.225 5 L CA -0.433 54.342 54.840 -0.109 0.000 1.026 5 L CB -0.527 41.429 42.059 -0.171 0.000 1.314 5 L HN 0.772 nan 8.230 nan 0.000 0.489 6 W N 0.508 121.800 121.300 -0.014 0.000 2.519 6 W HA -0.045 4.614 4.660 -0.001 0.000 0.266 6 W C 1.561 178.072 176.519 -0.012 0.000 1.253 6 W CA 0.152 57.489 57.345 -0.014 0.000 1.274 6 W CB 0.256 29.710 29.460 -0.010 0.000 1.114 6 W HN 0.251 nan 8.180 nan 0.000 0.596 7 Q N 0.246 120.146 119.800 0.167 0.000 2.399 7 Q HA 0.415 4.755 4.340 -0.000 0.000 0.276 7 Q C -0.408 175.618 176.000 0.044 0.000 1.098 7 Q CA -0.991 54.869 55.803 0.095 0.000 0.827 7 Q CB 1.042 29.832 28.738 0.088 0.000 1.386 7 Q HN 0.039 nan 8.270 nan 0.000 0.443 8 R N 1.755 122.269 120.500 0.023 0.000 2.570 8 R HA 0.128 4.468 4.340 -0.000 0.000 0.277 8 R C -1.750 174.554 176.300 0.006 0.000 1.039 8 R CA -0.945 55.158 56.100 0.005 0.000 1.065 8 R CB 0.087 30.387 30.300 0.000 0.000 0.964 8 R HN 0.461 nan 8.270 nan 0.000 0.428 9 P HA 0.056 nan 4.420 nan 0.000 0.244 9 P C -0.723 176.573 177.300 -0.008 0.000 1.769 9 P CA 0.244 63.342 63.100 -0.004 0.000 1.102 9 P CB 0.131 31.825 31.700 -0.011 0.000 1.937 10 L N 2.773 123.994 121.223 -0.004 0.000 2.292 10 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 10 L C 0.470 177.335 176.870 -0.008 0.000 1.065 10 L CA -0.679 54.157 54.840 -0.006 0.000 0.806 10 L CB 1.759 43.817 42.059 -0.003 0.000 1.175 10 L HN 0.065 nan 8.230 nan 0.000 0.431 11 V N 1.586 121.492 119.914 -0.013 0.000 3.078 11 V HA 0.420 4.539 4.120 -0.000 0.000 0.311 11 V C -0.205 175.881 176.094 -0.013 0.000 1.138 11 V CA -0.457 61.834 62.300 -0.015 0.000 1.007 11 V CB 2.980 34.786 31.823 -0.028 0.000 1.045 11 V HN 0.787 nan 8.190 nan 0.000 0.432 12 T N 5.513 120.062 114.554 -0.009 0.000 2.869 12 T HA 0.611 4.961 4.350 -0.000 0.000 0.295 12 T C -0.261 174.435 174.700 -0.006 0.000 0.987 12 T CA 0.085 62.182 62.100 -0.006 0.000 1.109 12 T CB 0.353 69.221 68.868 0.000 0.000 0.932 12 T HN 0.625 nan 8.240 nan 0.000 0.518 13 I N -0.573 119.992 120.570 -0.009 0.000 2.730 13 I HA 0.741 4.910 4.170 -0.000 0.000 0.298 13 I C -0.742 175.369 176.117 -0.010 0.000 1.089 13 I CA -1.328 59.966 61.300 -0.009 0.000 1.041 13 I CB 2.388 40.378 38.000 -0.016 0.000 1.235 13 I HN 0.422 nan 8.210 nan 0.000 0.423 14 K N 6.076 126.471 120.400 -0.007 0.000 2.507 14 K HA 0.634 4.954 4.320 -0.000 0.000 0.253 14 K C -1.906 174.684 176.600 -0.016 0.000 0.969 14 K CA -0.556 55.726 56.287 -0.010 0.000 0.908 14 K CB 1.805 34.303 32.500 -0.002 0.000 1.127 14 K HN 0.850 nan 8.250 nan 0.000 0.437 15 I N 3.584 124.138 120.570 -0.027 0.000 2.468 15 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 15 I C 0.348 176.436 176.117 -0.050 0.000 1.038 15 I CA 0.048 61.324 61.300 -0.039 0.000 1.083 15 I CB 1.302 39.273 38.000 -0.049 0.000 1.223 15 I HN 0.911 nan 8.210 nan 0.000 0.443 16 G N 4.958 113.729 108.800 -0.048 0.000 2.356 16 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.296 16 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.296 16 G C 1.023 175.900 174.900 -0.038 0.000 1.022 16 G CA 0.541 45.611 45.100 -0.050 0.000 0.961 16 G HN 1.912 nan 8.290 nan 0.000 0.510 17 G N -1.660 107.124 108.800 -0.027 0.000 2.363 17 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.238 17 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.238 17 G C 0.490 175.377 174.900 -0.021 0.000 1.062 17 G CA 1.068 46.156 45.100 -0.020 0.000 0.629 17 G HN 1.267 nan 8.290 nan 0.000 0.514 18 Q N 0.467 120.250 119.800 -0.028 0.000 2.314 18 Q HA 0.668 5.008 4.340 -0.000 0.000 0.258 18 Q C 0.313 176.299 176.000 -0.024 0.000 0.954 18 Q CA -0.022 55.764 55.803 -0.027 0.000 0.890 18 Q CB 1.211 29.928 28.738 -0.036 0.000 1.210 18 Q HN 0.488 nan 8.270 nan 0.000 0.410 19 L N 2.673 123.885 121.223 -0.018 0.000 2.289 19 L HA 0.580 4.920 4.340 -0.000 0.000 0.285 19 L C 0.049 176.909 176.870 -0.016 0.000 1.049 19 L CA -0.620 54.211 54.840 -0.015 0.000 0.804 19 L CB 0.767 42.820 42.059 -0.010 0.000 1.195 19 L HN 0.409 nan 8.230 nan 0.000 0.428 20 K N 2.072 122.463 120.400 -0.017 0.000 2.548 20 K HA 0.484 4.804 4.320 -0.000 0.000 0.282 20 K C -1.342 175.249 176.600 -0.015 0.000 1.006 20 K CA -0.750 55.527 56.287 -0.017 0.000 0.892 20 K CB 2.170 34.656 32.500 -0.023 0.000 1.499 20 K HN 0.475 nan 8.250 nan 0.000 0.433 21 E N 0.525 120.717 120.200 -0.014 0.000 2.195 21 E HA 0.734 5.084 4.350 -0.000 0.000 0.271 21 E C -1.097 175.494 176.600 -0.015 0.000 0.923 21 E CA -1.076 55.317 56.400 -0.013 0.000 0.790 21 E CB 1.989 31.683 29.700 -0.010 0.000 1.155 21 E HN 0.540 nan 8.360 nan 0.000 0.402 22 A N 2.323 125.134 122.820 -0.016 0.000 2.515 22 A HA 0.467 4.786 4.320 -0.000 0.000 0.298 22 A C -1.380 176.193 177.584 -0.018 0.000 1.059 22 A CA -0.753 51.273 52.037 -0.018 0.000 0.698 22 A CB 1.155 20.143 19.000 -0.020 0.000 1.289 22 A HN 0.500 nan 8.150 nan 0.000 0.404 23 L N 1.928 123.141 121.223 -0.017 0.000 2.331 23 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 23 L C -0.879 175.979 176.870 -0.019 0.000 1.106 23 L CA -0.234 54.596 54.840 -0.017 0.000 0.824 23 L CB 0.422 42.472 42.059 -0.015 0.000 1.142 23 L HN 0.544 nan 8.230 nan 0.000 0.443 24 L N 5.366 126.577 121.223 -0.021 0.000 2.315 24 L HA 0.326 4.665 4.340 -0.000 0.000 0.283 24 L C -0.289 176.570 176.870 -0.020 0.000 1.089 24 L CA 0.536 55.362 54.840 -0.023 0.000 0.833 24 L CB 0.252 42.295 42.059 -0.027 0.000 1.170 24 L HN 0.599 nan 8.230 nan 0.000 0.442 25 D N 1.341 121.731 120.400 -0.017 0.000 2.462 25 D HA 0.183 4.822 4.640 -0.000 0.000 0.245 25 D C 1.047 177.341 176.300 -0.010 0.000 1.122 25 D CA -0.107 53.884 54.000 -0.015 0.000 0.864 25 D CB 1.478 42.270 40.800 -0.013 0.000 1.098 25 D HN 0.644 nan 8.370 nan 0.000 0.541 26 T N -0.069 114.479 114.554 -0.010 0.000 2.995 26 T HA 0.021 4.371 4.350 -0.000 0.000 0.269 26 T C 1.582 176.282 174.700 -0.001 0.000 1.091 26 T CA 0.567 62.666 62.100 -0.003 0.000 1.128 26 T CB 0.076 68.944 68.868 -0.001 0.000 0.891 26 T HN 0.331 nan 8.240 nan 0.000 0.492 27 G N 0.644 109.441 108.800 -0.005 0.000 3.383 27 G HA2 0.555 4.515 3.960 -0.000 0.000 0.251 27 G HA3 0.555 4.515 3.960 -0.000 0.000 0.251 27 G C 0.149 175.050 174.900 0.002 0.000 1.203 27 G CA -0.059 45.040 45.100 -0.002 0.000 0.852 27 G HN 0.809 nan 8.290 nan 0.000 0.531 28 A N -0.021 122.800 122.820 0.002 0.000 2.353 28 A HA 0.564 4.884 4.320 -0.000 0.000 0.299 28 A C 0.446 178.033 177.584 0.005 0.000 1.089 28 A CA -0.547 51.492 52.037 0.003 0.000 0.736 28 A CB 1.252 20.250 19.000 -0.002 0.000 1.195 28 A HN 0.033 nan 8.150 nan 0.000 0.447 29 D N 0.864 121.269 120.400 0.010 0.000 2.123 29 D HA -0.043 4.596 4.640 -0.000 0.000 0.200 29 D C -0.061 176.244 176.300 0.008 0.000 0.976 29 D CA 1.473 55.480 54.000 0.011 0.000 0.831 29 D CB 0.284 41.094 40.800 0.017 0.000 0.974 29 D HN 0.614 nan 8.370 nan 0.000 0.469 30 D N -0.269 120.134 120.400 0.004 0.000 2.384 30 D HA 0.360 5.000 4.640 -0.000 0.000 0.250 30 D C -0.392 175.906 176.300 -0.004 0.000 1.029 30 D CA -0.336 53.664 54.000 -0.000 0.000 0.990 30 D CB 1.667 42.462 40.800 -0.007 0.000 1.175 30 D HN -0.252 nan 8.370 nan 0.000 0.532 31 S N -0.039 115.659 115.700 -0.004 0.000 2.482 31 S HA 0.557 5.027 4.470 -0.000 0.000 0.303 31 S C -0.792 173.800 174.600 -0.013 0.000 1.091 31 S CA -0.746 57.449 58.200 -0.008 0.000 1.057 31 S CB 1.885 65.082 63.200 -0.005 0.000 1.031 31 S HN 0.266 nan 8.310 nan 0.000 0.485 32 V N 4.438 124.340 119.914 -0.020 0.000 2.623 32 V HA 0.692 4.812 4.120 -0.000 0.000 0.304 32 V C -1.312 174.763 176.094 -0.032 0.000 1.054 32 V CA -0.337 61.946 62.300 -0.027 0.000 0.882 32 V CB 1.623 33.426 31.823 -0.034 0.000 1.002 32 V HN 0.675 nan 8.190 nan 0.000 0.424 33 V N 6.034 125.925 119.914 -0.039 0.000 2.680 33 V HA 0.918 5.038 4.120 -0.000 0.000 0.309 33 V C 0.394 176.457 176.094 -0.051 0.000 1.052 33 V CA -0.058 62.215 62.300 -0.044 0.000 0.908 33 V CB 1.865 33.658 31.823 -0.051 0.000 1.001 33 V HN 1.156 nan 8.190 nan 0.000 0.431 34 A N 2.317 125.110 122.820 -0.046 0.000 2.320 34 A HA 0.779 5.099 4.320 -0.000 0.000 0.334 34 A C 1.140 178.696 177.584 -0.046 0.000 1.147 34 A CA 0.206 52.215 52.037 -0.046 0.000 0.820 34 A CB 1.044 20.021 19.000 -0.037 0.000 1.218 34 A HN 2.110 nan 8.150 nan 0.000 0.482 35 G N -0.013 108.758 108.800 -0.047 0.000 2.234 35 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.260 35 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.260 35 G C 0.421 175.292 174.900 -0.049 0.000 0.987 35 G CA 0.616 45.690 45.100 -0.042 0.000 0.625 35 G HN 1.851 nan 8.290 nan 0.000 0.532 36 I N -1.427 119.104 120.570 -0.065 0.000 2.612 36 I HA 0.748 4.918 4.170 -0.000 0.000 0.295 36 I C 0.032 176.096 176.117 -0.089 0.000 1.011 36 I CA -0.951 60.303 61.300 -0.076 0.000 1.326 36 I CB 1.010 38.953 38.000 -0.096 0.000 1.427 36 I HN 0.074 nan 8.210 nan 0.000 0.537 37 E N 4.371 124.524 120.200 -0.078 0.000 2.227 37 E HA 0.519 4.869 4.350 -0.000 0.000 0.282 37 E C -1.272 175.257 176.600 -0.119 0.000 1.015 37 E CA -0.703 55.657 56.400 -0.066 0.000 0.823 37 E CB 2.074 31.754 29.700 -0.033 0.000 1.081 37 E HN 0.364 nan 8.360 nan 0.000 0.396 38 L N 4.771 125.894 121.223 -0.167 0.000 2.410 38 L HA 0.409 4.748 4.340 -0.000 0.000 0.270 38 L C -2.474 174.327 176.870 -0.116 0.000 0.983 38 L CA -2.056 52.594 54.840 -0.317 0.000 0.822 38 L CB 1.610 43.151 42.059 -0.864 0.000 1.285 38 L HN 0.359 nan 8.230 nan 0.000 0.409 39 P HA 0.530 nan 4.420 nan 0.000 0.265 39 P C 0.112 177.551 177.300 0.232 0.000 1.193 39 P CA 0.607 63.758 63.100 0.085 0.000 0.765 39 P CB 0.608 32.331 31.700 0.038 0.000 0.823 40 G N 1.308 110.259 108.800 0.252 0.000 2.418 40 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.206 40 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.206 40 G C -0.999 174.053 174.900 0.254 0.000 1.202 40 G CA -0.617 44.629 45.100 0.244 0.000 1.061 40 G HN 0.756 nan 8.290 nan 0.000 0.563 41 R N -0.121 120.471 120.500 0.153 0.000 2.902 41 R HA 0.738 5.078 4.340 -0.000 0.000 0.258 41 R C -0.888 175.320 176.300 -0.154 0.000 1.071 41 R CA -0.550 55.513 56.100 -0.062 0.000 1.024 41 R CB 1.487 31.725 30.300 -0.102 0.000 1.184 41 R HN 1.181 nan 8.270 nan 0.000 0.492 42 W N 1.185 122.266 121.300 -0.364 0.000 3.146 42 W HA 0.447 5.107 4.660 0.000 0.000 0.319 42 W C -1.600 174.774 176.519 -0.243 0.000 1.258 42 W CA -0.935 56.135 57.345 -0.458 0.000 1.189 42 W CB 0.556 29.524 29.460 -0.819 0.000 1.412 42 W HN 0.320 nan 8.180 nan 0.000 0.567 43 K N 1.193 121.649 120.400 0.094 0.000 2.166 43 K HA 0.582 4.902 4.320 -0.000 0.000 0.245 43 K C -2.578 174.165 176.600 0.239 0.000 0.967 43 K CA -1.733 54.587 56.287 0.055 0.000 0.863 43 K CB 1.709 34.222 32.500 0.022 0.000 1.107 43 K HN -0.013 nan 8.250 nan 0.000 0.436 44 P HA 0.248 nan 4.420 nan 0.000 0.278 44 P C -0.990 176.346 177.300 0.060 0.000 1.238 44 P CA -0.301 62.897 63.100 0.164 0.000 0.794 44 P CB 0.700 32.489 31.700 0.150 0.000 0.955 45 K N 2.078 122.480 120.400 0.004 0.000 2.572 45 K HA 0.530 4.850 4.320 -0.000 0.000 0.263 45 K C -1.733 174.770 176.600 -0.162 0.000 0.932 45 K CA -0.612 55.640 56.287 -0.058 0.000 0.838 45 K CB 1.127 33.595 32.500 -0.053 0.000 1.366 45 K HN 0.277 nan 8.250 nan 0.000 0.425 46 M N 4.808 124.227 119.600 -0.302 0.000 2.383 46 M HA 0.496 4.975 4.480 -0.000 0.000 0.325 46 M C -0.483 175.100 176.300 -1.195 0.000 1.092 46 M CA -0.634 54.278 55.300 -0.647 0.000 0.961 46 M CB 1.603 33.896 32.600 -0.512 0.000 1.672 46 M HN 0.510 nan 8.290 nan 0.000 0.438 47 I N -0.630 119.333 120.570 -1.012 0.000 2.740 47 I HA 1.093 5.263 4.170 -0.000 0.000 0.303 47 I C -0.206 175.677 176.117 -0.390 0.000 1.044 47 I CA -0.665 60.247 61.300 -0.647 0.000 1.064 47 I CB 2.289 40.144 38.000 -0.241 0.000 1.249 47 I HN 0.670 nan 8.210 nan 0.000 0.433 48 G N 2.036 110.946 108.800 0.182 0.000 2.731 48 G HA2 0.664 4.624 3.960 -0.000 0.000 0.298 48 G HA3 0.664 4.624 3.960 -0.000 0.000 0.298 48 G C -0.787 174.234 174.900 0.202 0.000 1.424 48 G CA -0.397 44.942 45.100 0.398 0.000 1.029 48 G HN 1.028 nan 8.290 nan 0.000 0.518 49 G N 0.131 109.006 108.800 0.126 0.000 2.940 49 G HA2 0.635 4.595 3.960 -0.000 0.000 0.164 49 G HA3 0.635 4.595 3.960 -0.000 0.000 0.164 49 G C 0.120 175.054 174.900 0.056 0.000 1.326 49 G CA -0.400 44.743 45.100 0.071 0.000 1.020 49 G HN 1.224 nan 8.290 nan 0.000 0.586 50 I N -1.875 118.715 120.570 0.033 0.000 2.638 50 I HA 0.649 4.818 4.170 -0.000 0.000 0.286 50 I C 1.245 177.376 176.117 0.024 0.000 1.088 50 I CA 0.661 61.974 61.300 0.021 0.000 1.397 50 I CB 0.989 38.995 38.000 0.010 0.000 1.414 50 I HN 1.286 nan 8.210 nan 0.000 0.566 51 G N 2.726 111.537 108.800 0.019 0.000 3.586 51 G HA2 0.163 4.123 3.960 -0.000 0.000 0.212 51 G HA3 0.163 4.123 3.960 -0.000 0.000 0.212 51 G C 0.473 175.392 174.900 0.031 0.000 1.411 51 G CA -0.084 45.029 45.100 0.021 0.000 0.898 51 G HN 2.066 nan 8.290 nan 0.000 0.575 52 G N -1.416 107.418 108.800 0.057 0.000 2.320 52 G HA2 0.551 4.511 3.960 -0.000 0.000 0.296 52 G HA3 0.551 4.511 3.960 -0.000 0.000 0.296 52 G C -1.573 173.441 174.900 0.191 0.000 1.306 52 G CA -0.051 45.100 45.100 0.086 0.000 0.836 52 G HN 0.849 nan 8.290 nan 0.000 0.517 53 F N 0.727 120.676 119.950 -0.002 0.000 2.399 53 F HA 0.825 5.352 4.527 -0.001 0.000 0.328 53 F C 0.867 176.666 175.800 -0.003 0.000 1.084 53 F CA -1.648 56.351 58.000 -0.001 0.000 1.053 53 F CB 1.456 40.457 39.000 0.002 0.000 1.209 53 F HN 0.534 nan 8.300 nan 0.000 0.502 54 I N 0.656 121.253 120.570 0.044 0.000 2.865 54 I HA 0.483 4.653 4.170 -0.000 0.000 0.302 54 I C -0.956 175.075 176.117 -0.143 0.000 1.140 54 I CA -1.214 60.070 61.300 -0.027 0.000 1.021 54 I CB 2.126 40.105 38.000 -0.036 0.000 1.233 54 I HN 0.177 nan 8.210 nan 0.000 0.427 55 K N 4.007 124.354 120.400 -0.088 0.000 2.258 55 K HA 0.580 4.899 4.320 -0.000 0.000 0.284 55 K C -0.833 175.693 176.600 -0.123 0.000 1.051 55 K CA -0.242 55.983 56.287 -0.103 0.000 0.923 55 K CB 1.384 33.858 32.500 -0.043 0.000 1.046 55 K HN 0.686 nan 8.250 nan 0.000 0.474 56 V N 1.399 121.228 119.914 -0.142 0.000 3.074 56 V HA 0.667 4.786 4.120 -0.000 0.000 0.314 56 V C -0.535 175.466 176.094 -0.155 0.000 1.117 56 V CA -1.264 60.951 62.300 -0.143 0.000 1.014 56 V CB 1.886 33.639 31.823 -0.118 0.000 1.057 56 V HN 0.660 nan 8.190 nan 0.000 0.438 57 R N 1.874 122.250 120.500 -0.208 0.000 2.338 57 R HA 0.570 4.910 4.340 -0.000 0.000 0.317 57 R C -0.796 175.460 176.300 -0.075 0.000 0.968 57 R CA -0.529 55.395 56.100 -0.293 0.000 0.849 57 R CB 1.637 31.460 30.300 -0.795 0.000 1.128 57 R HN 0.938 nan 8.270 nan 0.000 0.448 58 Q N 2.336 122.139 119.800 0.005 0.000 2.325 58 Q HA 0.364 4.704 4.340 -0.000 0.000 0.262 58 Q C -1.352 174.689 176.000 0.068 0.000 0.968 58 Q CA -0.754 55.095 55.803 0.076 0.000 0.877 58 Q CB 1.254 30.025 28.738 0.055 0.000 1.253 58 Q HN 0.475 nan 8.270 nan 0.000 0.448 59 Y N 1.368 121.715 120.300 0.078 0.000 2.352 59 Y HA 0.376 4.925 4.550 -0.001 0.000 0.339 59 Y C -0.686 175.244 175.900 0.051 0.000 0.992 59 Y CA -0.858 57.295 58.100 0.089 0.000 1.100 59 Y CB 1.770 40.274 38.460 0.073 0.000 1.192 59 Y HN 0.705 nan 8.280 nan 0.000 0.458 60 D N 1.302 121.818 120.400 0.194 0.000 2.385 60 D HA 0.293 4.932 4.640 -0.000 0.000 0.254 60 D C -0.685 175.680 176.300 0.109 0.000 1.053 60 D CA -0.582 53.488 54.000 0.116 0.000 0.992 60 D CB 0.619 41.465 40.800 0.076 0.000 1.145 60 D HN 0.303 nan 8.370 nan 0.000 0.523 61 Q N 0.045 119.888 119.800 0.072 0.000 2.452 61 Q HA -0.162 4.178 4.340 -0.000 0.000 0.318 61 Q C -0.924 175.107 176.000 0.052 0.000 1.386 61 Q CA 0.639 56.475 55.803 0.055 0.000 0.872 61 Q CB -1.055 27.714 28.738 0.051 0.000 1.151 61 Q HN 0.401 nan 8.270 nan 0.000 0.417 62 I N 0.958 121.554 120.570 0.044 0.000 2.392 62 I HA 0.276 4.446 4.170 -0.000 0.000 0.295 62 I C 0.575 176.695 176.117 0.006 0.000 0.985 62 I CA -1.147 60.162 61.300 0.015 0.000 1.221 62 I CB 1.303 39.299 38.000 -0.008 0.000 1.366 62 I HN 0.196 nan 8.210 nan 0.000 0.467 63 L N 8.058 129.280 121.223 -0.003 0.000 2.260 63 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 63 L C -0.565 176.300 176.870 -0.008 0.000 1.057 63 L CA 0.250 55.090 54.840 -0.000 0.000 0.811 63 L CB 0.605 42.665 42.059 0.001 0.000 1.184 63 L HN 0.509 nan 8.230 nan 0.000 0.429 64 I N 4.029 124.598 120.570 -0.001 0.000 2.646 64 I HA 0.455 4.625 4.170 -0.000 0.000 0.299 64 I C -0.992 175.130 176.117 0.009 0.000 1.036 64 I CA -0.514 60.783 61.300 -0.004 0.000 1.074 64 I CB 1.881 39.876 38.000 -0.008 0.000 1.258 64 I HN 0.732 nan 8.210 nan 0.000 0.430 65 E N 7.400 127.606 120.200 0.010 0.000 2.235 65 E HA 0.426 4.776 4.350 -0.000 0.000 0.252 65 E C -1.506 175.108 176.600 0.023 0.000 0.886 65 E CA -0.579 55.837 56.400 0.026 0.000 0.767 65 E CB 1.246 30.959 29.700 0.022 0.000 1.205 65 E HN 0.503 nan 8.360 nan 0.000 0.421 66 I N 4.287 124.875 120.570 0.030 0.000 2.306 66 I HA 0.164 4.333 4.170 -0.000 0.000 0.288 66 I C 0.101 176.225 176.117 0.011 0.000 1.036 66 I CA -0.613 60.688 61.300 0.001 0.000 1.221 66 I CB 1.207 39.192 38.000 -0.026 0.000 1.385 66 I HN 0.706 nan 8.210 nan 0.000 0.472 67 C N 6.439 125.748 119.300 0.015 0.000 3.349 67 C HA -0.183 4.277 4.460 -0.000 0.000 0.275 67 C C 1.750 176.827 174.990 0.145 0.000 1.322 67 C CA 0.659 59.702 59.018 0.040 0.000 2.261 67 C CB -2.313 25.417 27.740 -0.017 0.000 1.446 67 C HN 1.319 nan 8.230 nan 0.000 0.533 68 G N 1.284 110.153 108.800 0.115 0.000 2.228 68 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.270 68 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.270 68 G C -0.177 174.806 174.900 0.138 0.000 0.976 68 G CA 1.037 46.205 45.100 0.113 0.000 0.636 68 G HN 1.124 nan 8.290 nan 0.000 0.542 69 H N 0.906 119.977 119.070 0.001 0.000 2.562 69 H HA 0.607 5.163 4.556 -0.000 0.000 0.314 69 H C 0.502 175.831 175.328 0.001 0.000 1.079 69 H CA -0.175 55.874 56.048 0.002 0.000 1.349 69 H CB 0.953 30.717 29.762 0.003 0.000 1.432 69 H HN 0.320 nan 8.280 nan 0.000 0.479 70 K N 1.770 122.224 120.400 0.091 0.000 2.143 70 K HA 0.775 5.095 4.320 -0.000 0.000 0.272 70 K C -0.579 176.053 176.600 0.053 0.000 1.001 70 K CA -0.665 55.654 56.287 0.054 0.000 0.915 70 K CB 1.546 34.061 32.500 0.025 0.000 1.047 70 K HN 0.695 nan 8.250 nan 0.000 0.458 71 A N 2.603 125.446 122.820 0.039 0.000 2.604 71 A HA 0.642 4.961 4.320 -0.000 0.000 0.295 71 A C -1.479 176.119 177.584 0.023 0.000 1.067 71 A CA -0.716 51.341 52.037 0.033 0.000 0.683 71 A CB 1.077 20.099 19.000 0.036 0.000 1.281 71 A HN 0.635 nan 8.150 nan 0.000 0.407 72 I N 1.086 121.669 120.570 0.022 0.000 2.466 72 I HA 0.676 4.845 4.170 -0.000 0.000 0.289 72 I C 0.455 176.586 176.117 0.023 0.000 1.026 72 I CA -0.166 61.146 61.300 0.020 0.000 1.078 72 I CB 2.246 40.259 38.000 0.021 0.000 1.249 72 I HN 1.024 nan 8.210 nan 0.000 0.429 73 G N 3.149 111.964 108.800 0.025 0.000 2.548 73 G HA2 0.357 4.317 3.960 -0.000 0.000 0.301 73 G HA3 0.357 4.317 3.960 -0.000 0.000 0.301 73 G C -1.269 173.653 174.900 0.037 0.000 1.349 73 G CA -0.463 44.654 45.100 0.028 0.000 0.792 73 G HN 0.330 nan 8.290 nan 0.000 0.481 74 T N 0.490 115.069 114.554 0.041 0.000 2.814 74 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 74 T C -0.111 174.618 174.700 0.048 0.000 0.956 74 T CA -0.011 62.122 62.100 0.056 0.000 1.123 74 T CB 1.241 70.137 68.868 0.047 0.000 0.902 74 T HN 0.475 nan 8.240 nan 0.000 0.528 75 V N 5.035 124.989 119.914 0.066 0.000 2.604 75 V HA 0.464 4.584 4.120 -0.000 0.000 0.305 75 V C -0.224 175.918 176.094 0.081 0.000 1.043 75 V CA -0.940 61.384 62.300 0.039 0.000 0.888 75 V CB 1.777 33.598 31.823 -0.003 0.000 0.995 75 V HN 0.733 nan 8.190 nan 0.000 0.429 76 L N 4.866 126.112 121.223 0.040 0.000 2.307 76 L HA 0.651 4.991 4.340 -0.000 0.000 0.284 76 L C -0.674 176.200 176.870 0.006 0.000 1.023 76 L CA -0.819 54.041 54.840 0.033 0.000 0.810 76 L CB 1.859 43.910 42.059 -0.014 0.000 1.231 76 L HN 0.321 nan 8.230 nan 0.000 0.423 77 V N 2.361 122.282 119.914 0.012 0.000 2.334 77 V HA 0.867 4.987 4.120 -0.000 0.000 0.281 77 V C 0.401 176.439 176.094 -0.093 0.000 1.016 77 V CA -0.242 62.035 62.300 -0.038 0.000 0.832 77 V CB 1.042 32.862 31.823 -0.004 0.000 0.999 77 V HN 0.965 nan 8.190 nan 0.000 0.439 78 G N 5.217 113.967 108.800 -0.083 0.000 2.576 78 G HA2 0.563 4.523 3.960 -0.000 0.000 0.290 78 G HA3 0.563 4.523 3.960 -0.000 0.000 0.290 78 G C -3.221 171.639 174.900 -0.067 0.000 1.442 78 G CA -0.871 44.174 45.100 -0.091 0.000 0.792 78 G HN 0.383 nan 8.290 nan 0.000 0.491 79 P HA 0.176 nan 4.420 nan 0.000 0.259 79 P C 0.004 177.283 177.300 -0.033 0.000 1.635 79 P CA 0.412 63.487 63.100 -0.042 0.000 1.199 79 P CB 0.235 31.913 31.700 -0.036 0.000 1.850 80 T N 2.737 117.271 114.554 -0.033 0.000 2.902 80 T HA 0.400 4.750 4.350 -0.000 0.000 0.283 80 T C -1.397 173.290 174.700 -0.021 0.000 1.009 80 T CA -1.978 60.106 62.100 -0.026 0.000 1.051 80 T CB 0.835 69.686 68.868 -0.029 0.000 0.999 80 T HN 0.006 nan 8.240 nan 0.000 0.474 81 P HA 0.090 nan 4.420 nan 0.000 0.219 81 P C -0.286 177.006 177.300 -0.014 0.000 1.150 81 P CA 0.517 63.609 63.100 -0.013 0.000 0.814 81 P CB 0.093 31.787 31.700 -0.009 0.000 0.787 82 V N -5.201 114.704 119.914 -0.015 0.000 3.159 82 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 82 V C -1.023 175.059 176.094 -0.019 0.000 1.190 82 V CA -1.352 60.939 62.300 -0.016 0.000 1.037 82 V CB 1.989 33.804 31.823 -0.013 0.000 1.060 82 V HN -0.289 nan 8.190 nan 0.000 0.437 83 N N 1.389 120.078 118.700 -0.020 0.000 2.472 83 N HA 0.665 5.404 4.740 -0.000 0.000 0.277 83 N C -0.907 174.591 175.510 -0.020 0.000 1.081 83 N CA -0.055 52.981 53.050 -0.022 0.000 0.973 83 N CB 1.529 40.002 38.487 -0.024 0.000 1.105 83 N HN 0.734 nan 8.380 nan 0.000 0.470 84 I N 2.618 123.175 120.570 -0.020 0.000 2.406 84 I HA 0.314 4.483 4.170 -0.000 0.000 0.290 84 I C -0.359 175.748 176.117 -0.017 0.000 0.999 84 I CA -0.655 60.635 61.300 -0.018 0.000 1.124 84 I CB 1.697 39.688 38.000 -0.016 0.000 1.289 84 I HN 0.175 nan 8.210 nan 0.000 0.441 85 I N 5.634 126.194 120.570 -0.017 0.000 2.337 85 I HA 0.357 4.526 4.170 -0.000 0.000 0.285 85 I C 0.780 176.889 176.117 -0.013 0.000 1.041 85 I CA -0.088 61.203 61.300 -0.016 0.000 1.199 85 I CB 0.611 38.599 38.000 -0.020 0.000 1.370 85 I HN 0.608 nan 8.210 nan 0.000 0.470 86 G N 5.229 114.024 108.800 -0.008 0.000 2.547 86 G HA2 0.342 4.302 3.960 -0.000 0.000 0.291 86 G HA3 0.342 4.302 3.960 -0.000 0.000 0.291 86 G C 0.944 175.844 174.900 -0.002 0.000 1.211 86 G CA -0.521 44.576 45.100 -0.004 0.000 0.950 86 G HN 0.576 nan 8.290 nan 0.000 0.504 87 R N 0.151 120.652 120.500 0.002 0.000 2.185 87 R HA -0.181 4.159 4.340 -0.000 0.000 0.247 87 R C 2.271 178.576 176.300 0.007 0.000 1.159 87 R CA 1.621 57.724 56.100 0.005 0.000 0.988 87 R CB -0.148 30.157 30.300 0.008 0.000 0.871 87 R HN 0.713 nan 8.270 nan 0.000 0.458 88 N N 0.859 119.564 118.700 0.008 0.000 2.364 88 N HA -0.173 4.566 4.740 -0.000 0.000 0.183 88 N C 1.477 176.994 175.510 0.011 0.000 1.022 88 N CA 1.331 54.387 53.050 0.011 0.000 0.883 88 N CB -0.211 38.284 38.487 0.013 0.000 0.965 88 N HN 0.315 nan 8.380 nan 0.000 0.438 89 L N -0.347 120.880 121.223 0.007 0.000 2.467 89 L HA 0.244 4.584 4.340 -0.000 0.000 0.213 89 L C 2.290 179.162 176.870 0.003 0.000 1.053 89 L CA -0.006 54.838 54.840 0.007 0.000 0.847 89 L CB -0.082 41.977 42.059 0.002 0.000 1.075 89 L HN -0.018 nan 8.230 nan 0.000 0.479 90 L N 0.227 121.449 121.223 -0.002 0.000 2.127 90 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 90 L C 2.726 179.598 176.870 0.003 0.000 1.089 90 L CA 1.961 56.797 54.840 -0.007 0.000 0.757 90 L CB -0.980 41.074 42.059 -0.008 0.000 0.899 90 L HN 0.476 nan 8.230 nan 0.000 0.434 91 T N -3.738 110.822 114.554 0.010 0.000 2.821 91 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 91 T C 1.756 176.470 174.700 0.023 0.000 1.046 91 T CA 0.888 62.997 62.100 0.015 0.000 1.139 91 T CB -0.216 68.661 68.868 0.015 0.000 0.871 91 T HN 0.367 nan 8.240 nan 0.000 0.454 92 Q N 0.867 120.682 119.800 0.025 0.000 2.230 92 Q HA 0.153 4.493 4.340 -0.000 0.000 0.202 92 Q C 2.271 178.306 176.000 0.058 0.000 0.963 92 Q CA 1.144 56.968 55.803 0.035 0.000 0.866 92 Q CB -0.383 28.374 28.738 0.032 0.000 0.931 92 Q HN 0.849 nan 8.270 nan 0.000 0.452 93 I N -4.280 116.322 120.570 0.055 0.000 3.793 93 I HA 0.352 4.522 4.170 -0.000 0.000 0.315 93 I C 0.845 177.024 176.117 0.104 0.000 1.275 93 I CA 0.528 61.891 61.300 0.104 0.000 1.214 93 I CB 0.001 37.991 38.000 -0.017 0.000 1.018 93 I HN 0.135 nan 8.210 nan 0.000 0.439 94 G N 1.415 110.251 108.800 0.060 0.000 2.149 94 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.235 94 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.235 94 G C 0.238 175.155 174.900 0.028 0.000 1.018 94 G CA 0.043 45.173 45.100 0.050 0.000 0.728 94 G HN 0.592 nan 8.290 nan 0.000 0.508 95 C N 2.135 121.439 119.300 0.008 0.000 2.632 95 C HA 0.755 5.215 4.460 -0.000 0.000 0.415 95 C C 1.166 176.161 174.990 0.009 0.000 1.332 95 C CA 0.878 59.894 59.018 -0.003 0.000 1.874 95 C CB -0.535 27.193 27.740 -0.020 0.000 2.596 95 C HN 1.092 nan 8.230 nan 0.000 0.590 96 T N 4.716 119.278 114.554 0.014 0.000 2.903 96 T HA 0.591 4.941 4.350 -0.000 0.000 0.299 96 T C -0.954 173.765 174.700 0.031 0.000 1.093 96 T CA -0.871 61.241 62.100 0.021 0.000 1.002 96 T CB 1.363 70.242 68.868 0.019 0.000 1.127 96 T HN 0.536 nan 8.240 nan 0.000 0.488 97 L N 2.085 123.336 121.223 0.048 0.000 2.295 97 L HA 0.578 4.918 4.340 -0.000 0.000 0.285 97 L C -0.461 176.476 176.870 0.110 0.000 1.035 97 L CA -0.436 54.453 54.840 0.083 0.000 0.806 97 L CB 0.698 42.816 42.059 0.097 0.000 1.214 97 L HN 0.805 nan 8.230 nan 0.000 0.426 98 N N 4.812 123.596 118.700 0.141 0.000 2.229 98 N HA 0.761 5.501 4.740 -0.000 0.000 0.298 98 N C -1.451 174.225 175.510 0.276 0.000 1.114 98 N CA -0.357 52.772 53.050 0.131 0.000 0.776 98 N CB 2.544 41.074 38.487 0.071 0.000 1.501 98 N HN 0.507 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.950 119.950 -0.000 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 58.000 58.000 0.000 0.000 1.383 99 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574