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 1zsr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK 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 0.000 177.311 177.300 0.019 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.721 31.700 0.036 0.000 0.726 2 Q N 0.710 120.526 119.800 0.027 0.000 2.307 2 Q HA 0.699 5.025 4.340 -0.022 0.000 0.262 2 Q C -1.187 174.834 176.000 0.035 0.000 0.961 2 Q CA -0.667 55.153 55.803 0.028 0.000 0.882 2 Q CB 1.071 29.831 28.738 0.036 0.000 1.264 2 Q HN 0.393 nan 8.270 nan 0.000 0.446 3 I N 3.825 124.413 120.570 0.030 0.000 2.418 3 I HA 0.298 4.455 4.170 -0.022 0.000 0.287 3 I C 0.240 176.382 176.117 0.041 0.000 1.008 3 I CA -0.818 60.503 61.300 0.036 0.000 1.104 3 I CB 2.023 40.033 38.000 0.016 0.000 1.264 3 I HN 0.740 nan 8.210 nan 0.000 0.438 4 T N 3.419 118.022 114.554 0.081 0.000 2.847 4 T HA 0.527 4.863 4.350 -0.022 0.000 0.279 4 T C 0.391 175.088 174.700 -0.004 0.000 0.984 4 T CA -0.640 61.510 62.100 0.083 0.000 0.988 4 T CB 1.385 70.434 68.868 0.302 0.000 1.040 4 T HN 0.474 nan 8.240 nan 0.000 0.528 5 L N -0.334 120.761 121.223 -0.213 0.000 2.965 5 L HA 0.338 4.665 4.340 -0.022 0.000 0.254 5 L C 0.938 177.634 176.870 -0.290 0.000 1.220 5 L CA -0.588 54.111 54.840 -0.235 0.000 1.023 5 L CB -0.278 41.627 42.059 -0.257 0.000 1.355 5 L HN 0.745 nan 8.230 nan 0.000 0.545 6 W N 0.064 121.358 121.300 -0.009 0.000 2.425 6 W HA -0.033 4.614 4.660 -0.022 0.000 0.277 6 W C 1.291 177.803 176.519 -0.010 0.000 1.231 6 W CA 0.327 57.666 57.345 -0.010 0.000 1.248 6 W CB 0.096 29.552 29.460 -0.007 0.000 1.117 6 W HN 0.153 nan 8.180 nan 0.000 0.568 7 Q N -0.095 119.802 119.800 0.161 0.000 2.416 7 Q HA 0.338 4.664 4.340 -0.022 0.000 0.279 7 Q C 0.002 176.022 176.000 0.034 0.000 1.101 7 Q CA -1.068 54.789 55.803 0.090 0.000 0.830 7 Q CB 1.246 30.040 28.738 0.093 0.000 1.402 7 Q HN -0.026 nan 8.270 nan 0.000 0.445 8 R N 2.086 122.597 120.500 0.018 0.000 2.585 8 R HA 0.084 4.410 4.340 -0.022 0.000 0.275 8 R C -1.825 174.476 176.300 0.002 0.000 1.018 8 R CA -0.975 55.124 56.100 -0.001 0.000 1.072 8 R CB -0.142 30.156 30.300 -0.003 0.000 0.953 8 R HN 0.268 nan 8.270 nan 0.000 0.419 9 P HA 0.090 nan 4.420 nan 0.000 0.237 9 P C -0.586 176.710 177.300 -0.007 0.000 1.788 9 P CA 0.160 63.256 63.100 -0.006 0.000 1.061 9 P CB 0.044 31.733 31.700 -0.018 0.000 1.967 10 L N 2.823 124.046 121.223 -0.000 0.000 2.305 10 L HA 0.432 4.758 4.340 -0.022 0.000 0.281 10 L C 0.913 177.784 176.870 0.001 0.000 1.085 10 L CA -0.701 54.139 54.840 -0.001 0.000 0.813 10 L CB 1.442 43.502 42.059 0.001 0.000 1.157 10 L HN 0.110 nan 8.230 nan 0.000 0.436 11 V N -0.449 119.464 119.914 -0.002 0.000 3.141 11 V HA 0.616 4.723 4.120 -0.022 0.000 0.312 11 V C -0.121 175.975 176.094 0.002 0.000 1.157 11 V CA -0.656 61.645 62.300 0.002 0.000 1.041 11 V CB 1.984 33.806 31.823 -0.001 0.000 1.071 11 V HN 0.621 nan 8.190 nan 0.000 0.441 12 T N 4.135 118.693 114.554 0.008 0.000 2.806 12 T HA 0.703 5.040 4.350 -0.022 0.000 0.290 12 T C -0.037 174.669 174.700 0.009 0.000 0.966 12 T CA 0.038 62.142 62.100 0.007 0.000 1.060 12 T CB 0.544 69.418 68.868 0.010 0.000 0.927 12 T HN 0.959 nan 8.240 nan 0.000 0.485 13 I N -0.307 120.265 120.570 0.002 0.000 2.785 13 I HA 0.756 4.913 4.170 -0.022 0.000 0.302 13 I C -0.778 175.337 176.117 -0.002 0.000 1.069 13 I CA -1.255 60.046 61.300 0.002 0.000 1.045 13 I CB 2.357 40.354 38.000 -0.005 0.000 1.236 13 I HN 0.377 nan 8.210 nan 0.000 0.429 14 K N 5.603 126.002 120.400 -0.001 0.000 2.413 14 K HA 0.692 4.998 4.320 -0.022 0.000 0.257 14 K C -1.891 174.702 176.600 -0.012 0.000 0.946 14 K CA -0.689 55.594 56.287 -0.006 0.000 0.823 14 K CB 2.212 34.711 32.500 -0.002 0.000 1.109 14 K HN 0.844 nan 8.250 nan 0.000 0.427 15 I N 2.641 123.197 120.570 -0.023 0.000 2.644 15 I HA 0.330 4.486 4.170 -0.022 0.000 0.291 15 I C 0.182 176.273 176.117 -0.044 0.000 1.180 15 I CA 0.043 61.323 61.300 -0.034 0.000 1.040 15 I CB 1.820 39.792 38.000 -0.046 0.000 1.255 15 I HN 0.892 nan 8.210 nan 0.000 0.422 16 G N 4.697 113.471 108.800 -0.043 0.000 2.273 16 G HA2 -0.118 3.828 3.960 -0.022 0.000 0.280 16 G HA3 -0.118 3.828 3.960 -0.022 0.000 0.280 16 G C 1.036 175.918 174.900 -0.031 0.000 1.047 16 G CA 0.608 45.681 45.100 -0.046 0.000 0.869 16 G HN 2.082 nan 8.290 nan 0.000 0.502 17 G N -2.093 106.694 108.800 -0.021 0.000 2.234 17 G HA2 -0.248 3.698 3.960 -0.022 0.000 0.260 17 G HA3 -0.248 3.698 3.960 -0.022 0.000 0.260 17 G C 0.308 175.199 174.900 -0.016 0.000 0.987 17 G CA 1.276 46.367 45.100 -0.015 0.000 0.625 17 G HN 1.301 nan 8.290 nan 0.000 0.532 18 Q N -0.336 119.451 119.800 -0.022 0.000 2.266 18 Q HA 0.753 5.079 4.340 -0.022 0.000 0.261 18 Q C -0.005 175.983 176.000 -0.019 0.000 0.985 18 Q CA -0.800 54.990 55.803 -0.021 0.000 0.873 18 Q CB 1.955 30.677 28.738 -0.028 0.000 1.306 18 Q HN 0.321 nan 8.270 nan 0.000 0.447 19 L N 2.001 123.215 121.223 -0.015 0.000 2.289 19 L HA 0.540 4.867 4.340 -0.022 0.000 0.285 19 L C -0.236 176.625 176.870 -0.014 0.000 1.049 19 L CA -0.321 54.512 54.840 -0.012 0.000 0.804 19 L CB 0.730 42.784 42.059 -0.007 0.000 1.195 19 L HN 0.490 nan 8.230 nan 0.000 0.428 20 K N 2.252 122.644 120.400 -0.014 0.000 2.522 20 K HA 0.506 4.812 4.320 -0.022 0.000 0.275 20 K C -1.276 175.318 176.600 -0.011 0.000 1.006 20 K CA -0.956 55.321 56.287 -0.015 0.000 0.890 20 K CB 2.637 35.124 32.500 -0.023 0.000 1.475 20 K HN 0.444 nan 8.250 nan 0.000 0.441 21 E N 0.534 120.727 120.200 -0.012 0.000 2.191 21 E HA 0.617 4.954 4.350 -0.022 0.000 0.274 21 E C -1.231 175.362 176.600 -0.012 0.000 0.948 21 E CA -0.809 55.585 56.400 -0.009 0.000 0.802 21 E CB 2.028 31.724 29.700 -0.007 0.000 1.137 21 E HN 0.574 nan 8.360 nan 0.000 0.397 22 A N 2.448 125.261 122.820 -0.012 0.000 2.556 22 A HA 0.554 4.861 4.320 -0.022 0.000 0.294 22 A C -1.614 175.962 177.584 -0.015 0.000 1.091 22 A CA -0.711 51.317 52.037 -0.015 0.000 0.704 22 A CB 1.241 20.231 19.000 -0.017 0.000 1.300 22 A HN 0.478 nan 8.150 nan 0.000 0.406 23 L N 1.382 122.594 121.223 -0.018 0.000 2.275 23 L HA 0.555 4.882 4.340 -0.022 0.000 0.288 23 L C -0.783 176.074 176.870 -0.022 0.000 1.046 23 L CA -0.252 54.577 54.840 -0.019 0.000 0.805 23 L CB 0.772 42.819 42.059 -0.021 0.000 1.193 23 L HN 0.590 nan 8.230 nan 0.000 0.426 24 L N 4.917 126.126 121.223 -0.023 0.000 2.385 24 L HA 0.266 4.593 4.340 -0.022 0.000 0.281 24 L C -0.479 176.374 176.870 -0.028 0.000 1.106 24 L CA -0.054 54.770 54.840 -0.026 0.000 0.856 24 L CB 0.373 42.415 42.059 -0.029 0.000 1.186 24 L HN 0.594 nan 8.230 nan 0.000 0.453 25 D N 1.825 122.209 120.400 -0.028 0.000 2.446 25 D HA 0.106 4.732 4.640 -0.022 0.000 0.251 25 D C 1.215 177.498 176.300 -0.027 0.000 1.137 25 D CA -0.422 53.560 54.000 -0.030 0.000 0.890 25 D CB 1.310 42.092 40.800 -0.030 0.000 1.071 25 D HN 0.568 nan 8.370 nan 0.000 0.528 26 T N -0.281 114.257 114.554 -0.027 0.000 3.007 26 T HA -0.006 4.331 4.350 -0.022 0.000 0.270 26 T C 1.691 176.378 174.700 -0.022 0.000 1.107 26 T CA 0.696 62.783 62.100 -0.022 0.000 1.118 26 T CB 0.041 68.899 68.868 -0.018 0.000 0.889 26 T HN 0.306 nan 8.240 nan 0.000 0.506 27 G N 0.523 109.305 108.800 -0.029 0.000 2.985 27 G HA2 0.517 4.463 3.960 -0.022 0.000 0.209 27 G HA3 0.517 4.463 3.960 -0.022 0.000 0.209 27 G C 0.398 175.279 174.900 -0.032 0.000 1.165 27 G CA 0.019 45.100 45.100 -0.031 0.000 0.776 27 G HN 0.812 nan 8.290 nan 0.000 0.541 28 A N 0.326 123.128 122.820 -0.029 0.000 2.304 28 A HA 0.556 4.862 4.320 -0.022 0.000 0.323 28 A C 0.600 178.172 177.584 -0.020 0.000 1.195 28 A CA -0.516 51.503 52.037 -0.029 0.000 0.826 28 A CB 0.993 19.976 19.000 -0.029 0.000 1.184 28 A HN 0.046 nan 8.150 nan 0.000 0.496 29 D N 0.831 121.220 120.400 -0.018 0.000 2.162 29 D HA -0.031 4.596 4.640 -0.022 0.000 0.203 29 D C -0.061 176.237 176.300 -0.004 0.000 0.967 29 D CA 1.296 55.291 54.000 -0.009 0.000 0.840 29 D CB 0.216 41.013 40.800 -0.005 0.000 0.972 29 D HN 0.619 nan 8.370 nan 0.000 0.482 30 D N 0.047 120.444 120.400 -0.005 0.000 2.385 30 D HA 0.254 4.880 4.640 -0.022 0.000 0.254 30 D C -0.175 176.124 176.300 -0.003 0.000 1.053 30 D CA -0.183 53.818 54.000 0.002 0.000 0.992 30 D CB 1.308 42.112 40.800 0.007 0.000 1.145 30 D HN -0.260 nan 8.370 nan 0.000 0.523 31 T N 0.521 115.077 114.554 0.004 0.000 2.758 31 T HA 0.433 4.770 4.350 -0.022 0.000 0.285 31 T C -0.271 174.429 174.700 -0.000 0.000 0.981 31 T CA -0.528 61.571 62.100 -0.001 0.000 0.965 31 T CB 0.871 69.740 68.868 0.002 0.000 0.927 31 T HN 0.036 nan 8.240 nan 0.000 0.448 32 V N 5.707 125.615 119.914 -0.011 0.000 2.443 32 V HA 0.496 4.602 4.120 -0.022 0.000 0.293 32 V C -0.334 175.746 176.094 -0.023 0.000 1.021 32 V CA -0.868 61.424 62.300 -0.013 0.000 0.848 32 V CB 1.376 33.188 31.823 -0.018 0.000 0.998 32 V HN 0.730 nan 8.190 nan 0.000 0.424 33 L N 3.203 124.408 121.223 -0.030 0.000 2.331 33 L HA 0.591 4.917 4.340 -0.022 0.000 0.275 33 L C 0.507 177.349 176.870 -0.047 0.000 1.022 33 L CA -0.752 54.063 54.840 -0.042 0.000 0.812 33 L CB 1.953 43.978 42.059 -0.057 0.000 1.257 33 L HN 0.592 nan 8.230 nan 0.000 0.435 34 E N 0.700 120.874 120.200 -0.044 0.000 2.442 34 E HA -0.045 4.292 4.350 -0.022 0.000 0.260 34 E C -0.365 176.201 176.600 -0.057 0.000 1.148 34 E CA -0.229 56.145 56.400 -0.044 0.000 0.976 34 E CB 0.429 30.108 29.700 -0.037 0.000 0.967 34 E HN 0.342 nan 8.360 nan 0.000 0.454 35 E N 1.756 121.923 120.200 -0.055 0.000 2.652 35 E HA -0.033 4.304 4.350 -0.022 0.000 0.255 35 E C -0.717 175.842 176.600 -0.068 0.000 0.952 35 E CA 0.820 57.180 56.400 -0.067 0.000 0.947 35 E CB 0.014 29.681 29.700 -0.056 0.000 0.912 35 E HN 0.401 nan 8.360 nan 0.000 0.489 36 M N 1.265 120.812 119.600 -0.089 0.000 2.644 36 M HA 0.407 4.874 4.480 -0.022 0.000 0.273 36 M C -0.702 175.537 176.300 -0.101 0.000 1.253 36 M CA -0.929 54.319 55.300 -0.088 0.000 0.852 36 M CB 1.828 34.371 32.600 -0.096 0.000 1.708 36 M HN 0.141 nan 8.290 nan 0.000 0.471 37 S N 1.592 117.245 115.700 -0.079 0.000 2.416 37 S HA 0.557 5.013 4.470 -0.022 0.000 0.302 37 S C -1.113 173.427 174.600 -0.099 0.000 1.120 37 S CA -0.464 57.697 58.200 -0.065 0.000 1.067 37 S CB -0.448 62.731 63.200 -0.035 0.000 1.057 37 S HN 0.525 nan 8.310 nan 0.000 0.518 38 L N 7.751 128.890 121.223 -0.138 0.000 2.386 38 L HA 0.716 5.043 4.340 -0.022 0.000 0.271 38 L C -2.096 174.748 176.870 -0.044 0.000 0.993 38 L CA -1.553 53.156 54.840 -0.218 0.000 0.819 38 L CB 2.087 43.769 42.059 -0.627 0.000 1.294 38 L HN 0.500 nan 8.230 nan 0.000 0.414 39 P HA 0.715 nan 4.420 nan 0.000 0.282 39 P C -0.324 177.127 177.300 0.251 0.000 1.259 39 P CA -0.119 63.056 63.100 0.125 0.000 0.826 39 P CB 1.687 33.429 31.700 0.070 0.000 1.064 40 G N 0.998 109.949 108.800 0.252 0.000 2.566 40 G HA2 -0.053 3.893 3.960 -0.022 0.000 0.599 40 G HA3 -0.053 3.893 3.960 -0.022 0.000 0.599 40 G C -0.773 174.280 174.900 0.254 0.000 1.292 40 G CA -0.571 44.675 45.100 0.242 0.000 0.922 40 G HN 0.951 nan 8.290 nan 0.000 0.514 41 R N -0.371 120.190 120.500 0.102 0.000 2.500 41 R HA 0.762 5.089 4.340 -0.022 0.000 0.277 41 R C 0.076 176.264 176.300 -0.186 0.000 1.026 41 R CA -0.398 55.659 56.100 -0.071 0.000 1.058 41 R CB 1.288 31.515 30.300 -0.122 0.000 1.078 41 R HN 1.221 nan 8.270 nan 0.000 0.509 42 W N 0.338 121.383 121.300 -0.424 0.000 3.107 42 W HA 0.499 5.155 4.660 -0.007 0.000 0.331 42 W C -1.541 174.804 176.519 -0.289 0.000 1.204 42 W CA -1.207 55.781 57.345 -0.595 0.000 1.184 42 W CB 0.963 29.764 29.460 -1.099 0.000 1.421 42 W HN 0.443 nan 8.180 nan 0.000 0.544 43 K N 1.899 122.352 120.400 0.088 0.000 2.156 43 K HA 0.520 4.827 4.320 -0.022 0.000 0.254 43 K C -2.524 174.254 176.600 0.297 0.000 0.950 43 K CA -1.660 54.661 56.287 0.057 0.000 0.849 43 K CB 2.065 34.571 32.500 0.009 0.000 1.100 43 K HN -0.038 nan 8.250 nan 0.000 0.434 44 P HA 0.195 nan 4.420 nan 0.000 0.274 44 P C -1.079 176.313 177.300 0.153 0.000 1.237 44 P CA -0.326 62.943 63.100 0.282 0.000 0.793 44 P CB 0.683 32.515 31.700 0.219 0.000 0.977 45 K N 1.074 121.551 120.400 0.129 0.000 2.610 45 K HA 0.597 4.903 4.320 -0.022 0.000 0.278 45 K C -1.825 174.830 176.600 0.093 0.000 0.964 45 K CA -0.754 55.590 56.287 0.096 0.000 0.859 45 K CB 1.434 33.988 32.500 0.089 0.000 1.434 45 K HN 0.314 nan 8.250 nan 0.000 0.410 46 M N 4.903 124.563 119.600 0.100 0.000 2.311 46 M HA 0.562 5.029 4.480 -0.022 0.000 0.325 46 M C -1.202 175.200 176.300 0.170 0.000 1.061 46 M CA -0.622 54.761 55.300 0.137 0.000 0.957 46 M CB 1.357 34.039 32.600 0.136 0.000 1.646 46 M HN 0.527 nan 8.290 nan 0.000 0.434 47 I N 0.858 121.524 120.570 0.161 0.000 2.730 47 I HA 1.020 5.176 4.170 -0.022 0.000 0.298 47 I C -0.542 175.520 176.117 -0.093 0.000 1.089 47 I CA -0.850 60.494 61.300 0.072 0.000 1.041 47 I CB 2.251 40.256 38.000 0.009 0.000 1.235 47 I HN 0.694 nan 8.210 nan 0.000 0.423 48 G N 1.992 110.551 108.800 -0.401 0.000 2.453 48 G HA2 0.786 4.733 3.960 -0.022 0.000 0.323 48 G HA3 0.786 4.733 3.960 -0.022 0.000 0.323 48 G C -0.711 173.884 174.900 -0.508 0.000 1.198 48 G CA -0.547 43.956 45.100 -0.995 0.000 0.959 48 G HN 1.105 nan 8.290 nan 0.000 0.482 49 G N -0.714 107.825 108.800 -0.436 0.000 3.058 49 G HA2 0.413 4.360 3.960 -0.022 0.000 0.282 49 G HA3 0.413 4.360 3.960 -0.022 0.000 0.282 49 G C 0.738 175.517 174.900 -0.201 0.000 1.248 49 G CA -0.582 44.376 45.100 -0.236 0.000 0.822 49 G HN 0.534 nan 8.290 nan 0.000 0.579 50 I N 0.528 121.026 120.570 -0.120 0.000 2.361 50 I HA -0.050 4.106 4.170 -0.022 0.000 0.251 50 I C 2.362 178.444 176.117 -0.058 0.000 1.133 50 I CA 1.660 62.911 61.300 -0.082 0.000 1.413 50 I CB 0.150 38.117 38.000 -0.056 0.000 1.073 50 I HN 0.515 nan 8.210 nan 0.000 0.424 51 G N -0.575 108.193 108.800 -0.054 0.000 3.126 51 G HA2 0.463 4.410 3.960 -0.022 0.000 0.224 51 G HA3 0.463 4.410 3.960 -0.022 0.000 0.224 51 G C 0.515 175.422 174.900 0.013 0.000 1.142 51 G CA 0.565 45.655 45.100 -0.017 0.000 0.759 51 G HN 0.568 nan 8.290 nan 0.000 0.550 52 G N -0.698 108.090 108.800 -0.020 0.000 2.347 52 G HA2 0.299 4.245 3.960 -0.022 0.000 0.224 52 G HA3 0.299 4.245 3.960 -0.022 0.000 0.224 52 G C -1.614 173.268 174.900 -0.030 0.000 1.318 52 G CA -0.966 44.204 45.100 0.117 0.000 1.016 52 G HN 0.139 nan 8.290 nan 0.000 0.469 53 F N 0.897 120.847 119.950 0.000 0.000 2.546 53 F HA 0.822 5.335 4.527 -0.022 0.000 0.320 53 F C 0.679 176.480 175.800 0.001 0.000 1.076 53 F CA -0.922 57.079 58.000 0.002 0.000 0.928 53 F CB 2.002 41.005 39.000 0.004 0.000 1.189 53 F HN 0.636 nan 8.300 nan 0.000 0.465 54 I N -0.655 120.002 120.570 0.145 0.000 2.785 54 I HA 0.611 4.767 4.170 -0.022 0.000 0.302 54 I C -1.089 175.082 176.117 0.090 0.000 1.069 54 I CA -1.070 60.282 61.300 0.087 0.000 1.045 54 I CB 2.321 40.340 38.000 0.031 0.000 1.236 54 I HN 0.497 nan 8.210 nan 0.000 0.429 55 K N 4.158 124.596 120.400 0.063 0.000 2.183 55 K HA 0.688 4.995 4.320 -0.022 0.000 0.274 55 K C -0.826 175.788 176.600 0.023 0.000 1.009 55 K CA -0.575 55.746 56.287 0.056 0.000 0.888 55 K CB 1.630 34.160 32.500 0.051 0.000 1.078 55 K HN 0.704 nan 8.250 nan 0.000 0.459 56 V N 0.582 120.511 119.914 0.025 0.000 3.156 56 V HA 0.656 4.762 4.120 -0.022 0.000 0.311 56 V C -1.057 175.022 176.094 -0.026 0.000 1.208 56 V CA -1.271 61.021 62.300 -0.013 0.000 1.063 56 V CB 1.760 33.587 31.823 0.008 0.000 1.098 56 V HN 0.778 nan 8.190 nan 0.000 0.452 57 R N 0.927 121.375 120.500 -0.087 0.000 2.445 57 R HA 0.521 4.847 4.340 -0.022 0.000 0.308 57 R C -0.952 175.398 176.300 0.085 0.000 0.961 57 R CA -0.510 55.515 56.100 -0.126 0.000 0.862 57 R CB 2.066 31.939 30.300 -0.712 0.000 1.144 57 R HN 0.870 nan 8.270 nan 0.000 0.447 58 Q N 3.229 123.119 119.800 0.151 0.000 2.340 58 Q HA 0.241 4.568 4.340 -0.022 0.000 0.259 58 Q C -1.463 174.591 176.000 0.090 0.000 0.964 58 Q CA -0.431 55.462 55.803 0.149 0.000 0.900 58 Q CB 0.857 29.665 28.738 0.117 0.000 1.228 58 Q HN 0.552 nan 8.270 nan 0.000 0.449 59 Y N 2.461 122.832 120.300 0.118 0.000 2.335 59 Y HA 0.278 4.818 4.550 -0.016 0.000 0.338 59 Y C -0.483 175.461 175.900 0.074 0.000 0.977 59 Y CA -0.686 57.484 58.100 0.116 0.000 1.114 59 Y CB 1.664 40.176 38.460 0.087 0.000 1.182 59 Y HN 0.642 nan 8.280 nan 0.000 0.463 60 D N 1.013 121.526 120.400 0.189 0.000 2.326 60 D HA 0.262 4.888 4.640 -0.022 0.000 0.251 60 D C -0.793 175.574 176.300 0.111 0.000 1.023 60 D CA -0.674 53.399 54.000 0.122 0.000 0.966 60 D CB 0.683 41.529 40.800 0.076 0.000 1.156 60 D HN 0.456 nan 8.370 nan 0.000 0.494 61 Q N -0.083 119.763 119.800 0.078 0.000 2.416 61 Q HA -0.191 4.135 4.340 -0.022 0.000 0.319 61 Q C -0.673 175.367 176.000 0.068 0.000 1.318 61 Q CA 0.260 56.100 55.803 0.062 0.000 0.915 61 Q CB -0.944 27.826 28.738 0.052 0.000 1.184 61 Q HN 0.377 nan 8.270 nan 0.000 0.444 62 I N 1.042 121.654 120.570 0.071 0.000 2.440 62 I HA 0.213 4.369 4.170 -0.022 0.000 0.294 62 I C 0.380 176.514 176.117 0.029 0.000 0.995 62 I CA -0.827 60.505 61.300 0.053 0.000 1.306 62 I CB 1.128 39.154 38.000 0.043 0.000 1.407 62 I HN 0.207 nan 8.210 nan 0.000 0.501 63 L N 8.029 129.263 121.223 0.019 0.000 2.305 63 L HA 0.519 4.845 4.340 -0.022 0.000 0.281 63 L C -0.557 176.316 176.870 0.005 0.000 1.085 63 L CA 0.275 55.124 54.840 0.014 0.000 0.813 63 L CB 0.710 42.777 42.059 0.013 0.000 1.157 63 L HN 0.516 nan 8.230 nan 0.000 0.436 64 I N 3.676 124.252 120.570 0.009 0.000 2.619 64 I HA 0.419 4.575 4.170 -0.022 0.000 0.292 64 I C -1.282 174.846 176.117 0.017 0.000 1.100 64 I CA -0.538 60.765 61.300 0.005 0.000 1.043 64 I CB 2.031 40.031 38.000 0.001 0.000 1.239 64 I HN 0.759 nan 8.210 nan 0.000 0.420 65 E N 7.260 127.470 120.200 0.016 0.000 2.129 65 E HA 0.575 4.911 4.350 -0.022 0.000 0.268 65 E C -1.338 175.283 176.600 0.036 0.000 0.900 65 E CA -0.368 56.050 56.400 0.031 0.000 0.755 65 E CB 1.141 30.853 29.700 0.021 0.000 1.117 65 E HN 0.522 nan 8.360 nan 0.000 0.410 69 H N 1.472 120.543 119.070 0.001 0.000 2.489 69 H HA 0.395 4.937 4.556 -0.023 0.000 0.322 69 H C -0.346 174.983 175.328 0.001 0.000 1.091 69 H CA -0.199 55.850 56.048 0.002 0.000 1.291 69 H CB 1.591 31.354 29.762 0.003 0.000 1.436 69 H HN 0.039 nan 8.280 nan 0.000 0.480 70 K N 1.464 121.920 120.400 0.094 0.000 2.118 70 K HA 0.667 4.973 4.320 -0.022 0.000 0.264 70 K C -0.589 176.046 176.600 0.059 0.000 1.000 70 K CA -0.624 55.697 56.287 0.057 0.000 0.929 70 K CB 1.511 34.027 32.500 0.027 0.000 1.021 70 K HN 0.660 nan 8.250 nan 0.000 0.463 71 A N 2.215 125.060 122.820 0.041 0.000 2.589 71 A HA 0.586 4.892 4.320 -0.022 0.000 0.296 71 A C -1.413 176.188 177.584 0.027 0.000 1.062 71 A CA -0.751 51.307 52.037 0.035 0.000 0.686 71 A CB 0.992 20.012 19.000 0.033 0.000 1.282 71 A HN 0.629 nan 8.150 nan 0.000 0.404 72 I N 1.316 121.902 120.570 0.027 0.000 2.436 72 I HA 0.703 4.859 4.170 -0.022 0.000 0.289 72 I C 0.548 176.683 176.117 0.030 0.000 1.010 72 I CA -0.184 61.133 61.300 0.028 0.000 1.098 72 I CB 2.185 40.201 38.000 0.028 0.000 1.266 72 I HN 1.028 nan 8.210 nan 0.000 0.434 73 G N 3.167 111.988 108.800 0.035 0.000 2.489 73 G HA2 0.322 4.268 3.960 -0.022 0.000 0.305 73 G HA3 0.322 4.268 3.960 -0.022 0.000 0.305 73 G C -1.264 173.667 174.900 0.052 0.000 1.311 73 G CA -0.510 44.613 45.100 0.038 0.000 0.813 73 G HN 0.326 nan 8.290 nan 0.000 0.480 74 T N 0.269 114.856 114.554 0.055 0.000 2.870 74 T HA 0.498 4.834 4.350 -0.022 0.000 0.300 74 T C -0.127 174.615 174.700 0.069 0.000 0.989 74 T CA 0.078 62.224 62.100 0.075 0.000 1.139 74 T CB 1.259 70.167 68.868 0.067 0.000 0.920 74 T HN 0.525 nan 8.240 nan 0.000 0.537 75 V N 4.682 124.654 119.914 0.097 0.000 2.656 75 V HA 0.498 4.605 4.120 -0.022 0.000 0.307 75 V C -0.347 175.814 176.094 0.112 0.000 1.051 75 V CA -0.924 61.416 62.300 0.067 0.000 0.893 75 V CB 1.896 33.730 31.823 0.020 0.000 0.999 75 V HN 0.702 nan 8.190 nan 0.000 0.426 76 L N 4.444 125.709 121.223 0.070 0.000 2.325 76 L HA 0.759 5.085 4.340 -0.022 0.000 0.278 76 L C -0.888 176.003 176.870 0.036 0.000 1.023 76 L CA -0.912 53.976 54.840 0.081 0.000 0.811 76 L CB 1.982 44.072 42.059 0.051 0.000 1.249 76 L HN 0.316 nan 8.230 nan 0.000 0.431 77 V N 1.606 121.541 119.914 0.035 0.000 2.483 77 V HA 0.918 5.024 4.120 -0.022 0.000 0.297 77 V C 0.263 176.320 176.094 -0.062 0.000 1.027 77 V CA -0.237 62.043 62.300 -0.033 0.000 0.855 77 V CB 1.306 33.088 31.823 -0.067 0.000 0.995 77 V HN 1.016 nan 8.190 nan 0.000 0.424 78 G N 4.819 113.586 108.800 -0.055 0.000 2.490 78 G HA2 0.512 4.459 3.960 -0.022 0.000 0.308 78 G HA3 0.512 4.459 3.960 -0.022 0.000 0.308 78 G C -3.105 171.771 174.900 -0.040 0.000 1.286 78 G CA -0.730 44.338 45.100 -0.053 0.000 0.825 78 G HN 0.394 nan 8.290 nan 0.000 0.479 79 P HA 0.174 nan 4.420 nan 0.000 0.277 79 P C 0.224 177.513 177.300 -0.019 0.000 1.617 79 P CA 0.364 63.452 63.100 -0.021 0.000 0.829 79 P CB -0.098 31.596 31.700 -0.011 0.000 1.774 80 T N 0.176 114.716 114.554 -0.024 0.000 2.889 80 T HA 0.282 4.618 4.350 -0.022 0.000 0.291 80 T C -1.481 173.205 174.700 -0.023 0.000 0.995 80 T CA -2.140 59.945 62.100 -0.024 0.000 1.092 80 T CB 0.619 69.471 68.868 -0.027 0.000 0.954 80 T HN -0.068 nan 8.240 nan 0.000 0.506 81 P HA 0.078 nan 4.420 nan 0.000 0.217 81 P C 0.063 177.350 177.300 -0.020 0.000 1.150 81 P CA 0.395 63.484 63.100 -0.019 0.000 0.832 81 P CB 0.183 31.871 31.700 -0.019 0.000 0.787 82 V N -1.060 118.841 119.914 -0.023 0.000 3.078 82 V HA 0.423 4.529 4.120 -0.022 0.000 0.311 82 V C -1.325 174.754 176.094 -0.025 0.000 1.138 82 V CA -1.220 61.066 62.300 -0.022 0.000 1.007 82 V CB 2.154 33.964 31.823 -0.021 0.000 1.045 82 V HN -0.208 nan 8.190 nan 0.000 0.432 83 N N 4.282 122.967 118.700 -0.024 0.000 2.497 83 N HA 0.435 5.161 4.740 -0.022 0.000 0.271 83 N C -0.790 174.706 175.510 -0.024 0.000 1.142 83 N CA 0.292 53.327 53.050 -0.026 0.000 0.965 83 N CB 1.094 39.566 38.487 -0.026 0.000 1.077 83 N HN 0.612 nan 8.380 nan 0.000 0.462 84 I N 3.185 123.741 120.570 -0.024 0.000 2.418 84 I HA 0.285 4.442 4.170 -0.022 0.000 0.287 84 I C -0.302 175.802 176.117 -0.021 0.000 1.008 84 I CA -0.738 60.548 61.300 -0.024 0.000 1.104 84 I CB 1.668 39.652 38.000 -0.026 0.000 1.264 84 I HN 0.166 nan 8.210 nan 0.000 0.438 85 I N 5.603 126.161 120.570 -0.020 0.000 2.297 85 I HA 0.376 4.532 4.170 -0.022 0.000 0.291 85 I C 0.866 176.972 176.117 -0.018 0.000 1.033 85 I CA 0.011 61.300 61.300 -0.018 0.000 1.253 85 I CB 0.535 38.524 38.000 -0.019 0.000 1.396 85 I HN 0.607 nan 8.210 nan 0.000 0.476 86 G N 5.710 114.502 108.800 -0.014 0.000 2.568 86 G HA2 0.373 4.320 3.960 -0.022 0.000 0.293 86 G HA3 0.373 4.320 3.960 -0.022 0.000 0.293 86 G C 0.852 175.745 174.900 -0.011 0.000 1.347 86 G CA -0.530 44.561 45.100 -0.014 0.000 1.039 86 G HN 0.567 nan 8.290 nan 0.000 0.523 87 R N 0.160 120.654 120.500 -0.010 0.000 2.152 87 R HA -0.120 4.206 4.340 -0.022 0.000 0.232 87 R C 2.368 178.666 176.300 -0.002 0.000 1.117 87 R CA 1.319 57.415 56.100 -0.007 0.000 0.981 87 R CB -0.145 30.151 30.300 -0.006 0.000 0.870 87 R HN 0.701 nan 8.270 nan 0.000 0.451 88 N N 1.138 119.839 118.700 0.001 0.000 2.272 88 N HA -0.190 4.537 4.740 -0.022 0.000 0.185 88 N C 1.487 177.001 175.510 0.007 0.000 1.014 88 N CA 1.391 54.445 53.050 0.007 0.000 0.870 88 N CB -0.139 38.355 38.487 0.013 0.000 0.975 88 N HN 0.303 nan 8.380 nan 0.000 0.433 89 L N -0.199 121.025 121.223 0.002 0.000 2.470 89 L HA 0.216 4.542 4.340 -0.022 0.000 0.219 89 L C 2.414 179.279 176.870 -0.008 0.000 1.071 89 L CA 0.002 54.843 54.840 0.001 0.000 0.850 89 L CB -0.108 41.951 42.059 0.001 0.000 1.040 89 L HN -0.013 nan 8.230 nan 0.000 0.475 90 L N 0.162 121.376 121.223 -0.015 0.000 2.083 90 L HA -0.184 4.143 4.340 -0.022 0.000 0.209 90 L C 2.803 179.660 176.870 -0.023 0.000 1.083 90 L CA 1.964 56.788 54.840 -0.026 0.000 0.752 90 L CB -1.041 41.003 42.059 -0.025 0.000 0.899 90 L HN 0.428 nan 8.230 nan 0.000 0.433 91 T N -3.218 111.329 114.554 -0.011 0.000 2.788 91 T HA -0.238 4.098 4.350 -0.022 0.000 0.268 91 T C 1.775 176.474 174.700 -0.001 0.000 1.044 91 T CA 1.005 63.101 62.100 -0.006 0.000 1.139 91 T CB -0.348 68.520 68.868 0.000 0.000 0.867 91 T HN 0.366 nan 8.240 nan 0.000 0.454 92 Q N 0.970 120.772 119.800 0.003 0.000 2.226 92 Q HA 0.036 4.363 4.340 -0.022 0.000 0.204 92 Q C 2.227 178.240 176.000 0.021 0.000 0.975 92 Q CA 1.311 57.123 55.803 0.014 0.000 0.866 92 Q CB -0.430 28.319 28.738 0.019 0.000 0.915 92 Q HN 0.849 nan 8.270 nan 0.000 0.440 93 I N -4.155 116.413 120.570 -0.004 0.000 3.904 93 I HA 0.382 4.538 4.170 -0.022 0.000 0.333 93 I C 0.644 176.728 176.117 -0.054 0.000 1.361 93 I CA 0.185 61.469 61.300 -0.026 0.000 1.116 93 I CB -0.077 37.842 38.000 -0.136 0.000 1.028 93 I HN 0.060 nan 8.210 nan 0.000 0.398 94 G N 2.034 110.821 108.800 -0.021 0.000 2.338 94 G HA2 -0.314 3.632 3.960 -0.022 0.000 0.296 94 G HA3 -0.314 3.632 3.960 -0.022 0.000 0.296 94 G C 0.079 174.955 174.900 -0.039 0.000 1.040 94 G CA 0.237 45.327 45.100 -0.017 0.000 1.004 94 G HN 0.652 nan 8.290 nan 0.000 0.509 95 C N 1.615 120.885 119.300 -0.050 0.000 2.388 95 C HA 0.908 5.354 4.460 -0.022 0.000 0.362 95 C C 1.027 176.001 174.990 -0.027 0.000 1.266 95 C CA 0.568 59.555 59.018 -0.052 0.000 2.028 95 C CB 0.191 27.894 27.740 -0.062 0.000 2.440 95 C HN 1.195 nan 8.230 nan 0.000 0.547 96 T N 4.541 119.084 114.554 -0.019 0.000 2.906 96 T HA 0.617 4.953 4.350 -0.022 0.000 0.295 96 T C -0.856 173.848 174.700 0.007 0.000 1.075 96 T CA -0.760 61.336 62.100 -0.006 0.000 1.005 96 T CB 1.026 69.889 68.868 -0.008 0.000 1.136 96 T HN 0.655 nan 8.240 nan 0.000 0.498 97 L N 1.890 123.128 121.223 0.025 0.000 2.325 97 L HA 0.626 4.952 4.340 -0.022 0.000 0.279 97 L C -0.478 176.436 176.870 0.074 0.000 1.054 97 L CA -0.849 54.028 54.840 0.062 0.000 0.804 97 L CB 1.270 43.387 42.059 0.095 0.000 1.200 97 L HN 0.737 nan 8.230 nan 0.000 0.436 98 N N 2.583 121.349 118.700 0.110 0.000 2.336 98 N HA 0.700 5.426 4.740 -0.022 0.000 0.290 98 N C -1.252 174.371 175.510 0.187 0.000 1.058 98 N CA -0.448 52.643 53.050 0.068 0.000 0.865 98 N CB 2.024 40.525 38.487 0.022 0.000 1.581 98 N HN 0.421 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.513 4.527 -0.023 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574