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 1izh_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.715 120.529 119.800 0.022 0.000 2.322 2 Q HA 0.678 5.027 4.340 0.015 0.000 0.265 2 Q C -1.104 174.915 176.000 0.031 0.000 0.985 2 Q CA -0.628 55.190 55.803 0.025 0.000 0.849 2 Q CB 1.021 29.780 28.738 0.035 0.000 1.274 2 Q HN 0.378 nan 8.270 nan 0.000 0.449 3 I N 4.074 124.658 120.570 0.024 0.000 2.382 3 I HA 0.270 4.449 4.170 0.015 0.000 0.286 3 I C 0.423 176.558 176.117 0.030 0.000 1.002 3 I CA -0.733 60.583 61.300 0.027 0.000 1.135 3 I CB 1.819 39.823 38.000 0.007 0.000 1.288 3 I HN 0.719 nan 8.210 nan 0.000 0.448 4 T N 3.570 118.164 114.554 0.066 0.000 2.788 4 T HA 0.483 4.842 4.350 0.015 0.000 0.280 4 T C 0.445 175.128 174.700 -0.028 0.000 0.984 4 T CA -0.544 61.591 62.100 0.058 0.000 0.972 4 T CB 1.323 70.347 68.868 0.261 0.000 1.039 4 T HN 0.490 nan 8.240 nan 0.000 0.530 5 L N -0.410 120.674 121.223 -0.232 0.000 3.066 5 L HA 0.338 4.687 4.340 0.015 0.000 0.265 5 L C 0.946 177.635 176.870 -0.302 0.000 1.232 5 L CA -0.559 54.129 54.840 -0.254 0.000 1.031 5 L CB -0.147 41.741 42.059 -0.284 0.000 1.379 5 L HN 0.752 nan 8.230 nan 0.000 0.563 6 W N 0.092 121.385 121.300 -0.011 0.000 2.465 6 W HA -0.012 4.657 4.660 0.015 0.000 0.268 6 W C 1.214 177.726 176.519 -0.011 0.000 1.242 6 W CA 0.203 57.541 57.345 -0.012 0.000 1.248 6 W CB 0.142 29.597 29.460 -0.009 0.000 1.118 6 W HN 0.140 nan 8.180 nan 0.000 0.587 7 Q N -0.440 119.455 119.800 0.158 0.000 2.528 7 Q HA 0.348 4.697 4.340 0.015 0.000 0.289 7 Q C -0.125 175.894 176.000 0.032 0.000 1.091 7 Q CA -1.172 54.683 55.803 0.086 0.000 0.797 7 Q CB 1.157 29.948 28.738 0.089 0.000 1.466 7 Q HN -0.004 nan 8.270 nan 0.000 0.436 8 R N 1.892 122.401 120.500 0.016 0.000 2.585 8 R HA 0.080 4.429 4.340 0.015 0.000 0.275 8 R C -1.789 174.512 176.300 0.001 0.000 1.018 8 R CA -0.836 55.263 56.100 -0.002 0.000 1.072 8 R CB -0.127 30.171 30.300 -0.004 0.000 0.953 8 R HN 0.236 nan 8.270 nan 0.000 0.419 9 P HA 0.089 nan 4.420 nan 0.000 0.231 9 P C -0.678 176.617 177.300 -0.008 0.000 1.811 9 P CA 0.132 63.228 63.100 -0.008 0.000 1.051 9 P CB 0.121 31.810 31.700 -0.019 0.000 1.951 10 L N 2.756 123.978 121.223 -0.001 0.000 2.326 10 L HA 0.427 4.776 4.340 0.015 0.000 0.278 10 L C 0.886 177.756 176.870 0.000 0.000 1.092 10 L CA -0.664 54.175 54.840 -0.002 0.000 0.810 10 L CB 1.439 43.499 42.059 0.001 0.000 1.153 10 L HN 0.116 nan 8.230 nan 0.000 0.439 11 V N -0.633 119.279 119.914 -0.002 0.000 3.102 11 V HA 0.577 4.706 4.120 0.015 0.000 0.312 11 V C -0.108 175.987 176.094 0.002 0.000 1.135 11 V CA -0.712 61.588 62.300 0.000 0.000 1.022 11 V CB 1.878 33.699 31.823 -0.004 0.000 1.056 11 V HN 0.615 nan 8.190 nan 0.000 0.436 12 T N 3.910 118.468 114.554 0.007 0.000 2.780 12 T HA 0.649 5.008 4.350 0.015 0.000 0.294 12 T C 0.018 174.723 174.700 0.010 0.000 0.949 12 T CA 0.174 62.278 62.100 0.007 0.000 1.074 12 T CB 0.251 69.126 68.868 0.010 0.000 0.910 12 T HN 0.874 nan 8.240 nan 0.000 0.501 13 I N 0.090 120.663 120.570 0.005 0.000 2.910 13 I HA 0.778 4.957 4.170 0.015 0.000 0.310 13 I C -0.456 175.663 176.117 0.004 0.000 1.043 13 I CA -1.266 60.038 61.300 0.007 0.000 1.053 13 I CB 1.950 39.951 38.000 0.001 0.000 1.242 13 I HN 0.331 nan 8.210 nan 0.000 0.452 14 K N 4.282 124.685 120.400 0.005 0.000 2.426 14 K HA 0.722 5.051 4.320 0.015 0.000 0.254 14 K C -1.815 174.782 176.600 -0.006 0.000 0.936 14 K CA -0.675 55.611 56.287 -0.001 0.000 0.801 14 K CB 2.195 34.697 32.500 0.002 0.000 1.139 14 K HN 0.830 nan 8.250 nan 0.000 0.424 15 I N 2.225 122.786 120.570 -0.016 0.000 2.752 15 I HA 0.367 4.546 4.170 0.015 0.000 0.295 15 I C 0.304 176.401 176.117 -0.034 0.000 1.219 15 I CA -0.005 61.280 61.300 -0.025 0.000 1.030 15 I CB 1.989 39.969 38.000 -0.033 0.000 1.259 15 I HN 0.858 nan 8.210 nan 0.000 0.423 16 G N 4.470 113.247 108.800 -0.038 0.000 2.283 16 G HA2 -0.135 3.834 3.960 0.015 0.000 0.280 16 G HA3 -0.135 3.834 3.960 0.015 0.000 0.280 16 G C 1.061 175.945 174.900 -0.027 0.000 1.029 16 G CA 0.654 45.731 45.100 -0.039 0.000 0.840 16 G HN 2.141 nan 8.290 nan 0.000 0.505 17 G N -2.502 106.286 108.800 -0.019 0.000 2.184 17 G HA2 -0.204 3.765 3.960 0.015 0.000 0.264 17 G HA3 -0.204 3.765 3.960 0.015 0.000 0.264 17 G C 0.183 175.075 174.900 -0.013 0.000 0.975 17 G CA 1.237 46.328 45.100 -0.014 0.000 0.642 17 G HN 1.193 nan 8.290 nan 0.000 0.536 18 Q N -0.548 119.242 119.800 -0.016 0.000 2.377 18 Q HA 0.683 5.032 4.340 0.015 0.000 0.271 18 Q C 0.209 176.201 176.000 -0.013 0.000 1.077 18 Q CA -0.683 55.111 55.803 -0.015 0.000 0.820 18 Q CB 1.938 30.664 28.738 -0.020 0.000 1.347 18 Q HN 0.352 nan 8.270 nan 0.000 0.444 19 L N 1.507 122.724 121.223 -0.010 0.000 2.312 19 L HA 0.521 4.870 4.340 0.015 0.000 0.281 19 L C 0.140 177.005 176.870 -0.009 0.000 1.070 19 L CA -0.252 54.584 54.840 -0.007 0.000 0.805 19 L CB 0.777 42.834 42.059 -0.003 0.000 1.174 19 L HN 0.337 nan 8.230 nan 0.000 0.434 20 K N 1.874 122.269 120.400 -0.008 0.000 2.512 20 K HA 0.415 4.744 4.320 0.015 0.000 0.263 20 K C -1.268 175.328 176.600 -0.007 0.000 0.966 20 K CA -0.995 55.286 56.287 -0.010 0.000 0.851 20 K CB 2.446 34.937 32.500 -0.015 0.000 1.395 20 K HN 0.349 nan 8.250 nan 0.000 0.440 21 E N 0.998 121.194 120.200 -0.007 0.000 2.249 21 E HA 0.536 4.895 4.350 0.015 0.000 0.280 21 E C -0.952 175.643 176.600 -0.008 0.000 1.016 21 E CA -0.396 56.001 56.400 -0.005 0.000 0.830 21 E CB 1.825 31.522 29.700 -0.004 0.000 1.081 21 E HN 0.656 nan 8.360 nan 0.000 0.395 22 A N 2.499 125.315 122.820 -0.007 0.000 2.556 22 A HA 0.542 4.871 4.320 0.015 0.000 0.294 22 A C -1.481 176.096 177.584 -0.010 0.000 1.091 22 A CA -0.728 51.303 52.037 -0.010 0.000 0.704 22 A CB 1.261 20.255 19.000 -0.010 0.000 1.300 22 A HN 0.401 nan 8.150 nan 0.000 0.406 23 L N 1.569 122.784 121.223 -0.013 0.000 2.264 23 L HA 0.503 4.852 4.340 0.015 0.000 0.289 23 L C -0.580 176.279 176.870 -0.018 0.000 1.044 23 L CA -0.313 54.517 54.840 -0.015 0.000 0.807 23 L CB 0.565 42.614 42.059 -0.017 0.000 1.192 23 L HN 0.572 nan 8.230 nan 0.000 0.425 24 L N 5.126 126.337 121.223 -0.020 0.000 2.485 24 L HA 0.214 4.563 4.340 0.015 0.000 0.279 24 L C -0.259 176.596 176.870 -0.025 0.000 1.124 24 L CA 0.124 54.950 54.840 -0.023 0.000 0.888 24 L CB -0.017 42.026 42.059 -0.028 0.000 1.217 24 L HN 0.580 nan 8.230 nan 0.000 0.464 25 D N 2.217 122.603 120.400 -0.023 0.000 2.446 25 D HA 0.095 4.744 4.640 0.015 0.000 0.251 25 D C 1.224 177.511 176.300 -0.021 0.000 1.137 25 D CA -0.375 53.610 54.000 -0.024 0.000 0.890 25 D CB 1.439 42.225 40.800 -0.024 0.000 1.071 25 D HN 0.584 nan 8.370 nan 0.000 0.528 26 T N -0.231 114.310 114.554 -0.022 0.000 2.962 26 T HA -0.029 4.330 4.350 0.015 0.000 0.270 26 T C 1.768 176.458 174.700 -0.017 0.000 1.088 26 T CA 0.907 62.997 62.100 -0.016 0.000 1.127 26 T CB -0.029 68.831 68.868 -0.013 0.000 0.883 26 T HN 0.296 nan 8.240 nan 0.000 0.493 27 G N 0.812 109.598 108.800 -0.023 0.000 2.813 27 G HA2 0.453 4.422 3.960 0.015 0.000 0.209 27 G HA3 0.453 4.422 3.960 0.015 0.000 0.209 27 G C 0.488 175.373 174.900 -0.025 0.000 1.150 27 G CA 0.068 45.153 45.100 -0.025 0.000 0.785 27 G HN 0.845 nan 8.290 nan 0.000 0.535 28 A N 0.463 123.270 122.820 -0.021 0.000 2.260 28 A HA 0.523 4.852 4.320 0.015 0.000 0.314 28 A C 0.715 178.293 177.584 -0.009 0.000 1.257 28 A CA -0.465 51.561 52.037 -0.019 0.000 0.871 28 A CB 0.806 19.795 19.000 -0.019 0.000 1.166 28 A HN 0.046 nan 8.150 nan 0.000 0.522 29 D N 0.944 121.341 120.400 -0.006 0.000 2.144 29 D HA -0.055 4.595 4.640 0.015 0.000 0.199 29 D C 0.066 176.371 176.300 0.008 0.000 0.984 29 D CA 1.593 55.595 54.000 0.004 0.000 0.834 29 D CB 0.218 41.024 40.800 0.009 0.000 0.955 29 D HN 0.610 nan 8.370 nan 0.000 0.465 30 D N -0.740 119.664 120.400 0.008 0.000 2.414 30 D HA 0.277 4.926 4.640 0.015 0.000 0.241 30 D C -0.337 175.969 176.300 0.010 0.000 1.008 30 D CA -0.318 53.691 54.000 0.015 0.000 1.001 30 D CB 1.473 42.286 40.800 0.022 0.000 1.277 30 D HN -0.260 nan 8.370 nan 0.000 0.538 31 T N 0.516 115.080 114.554 0.017 0.000 2.767 31 T HA 0.474 4.833 4.350 0.015 0.000 0.288 31 T C -0.240 174.471 174.700 0.018 0.000 0.963 31 T CA -0.473 61.635 62.100 0.013 0.000 1.019 31 T CB 0.836 69.714 68.868 0.017 0.000 0.923 31 T HN 0.031 nan 8.240 nan 0.000 0.468 32 V N 5.410 125.328 119.914 0.007 0.000 2.525 32 V HA 0.522 4.651 4.120 0.015 0.000 0.299 32 V C -0.423 175.669 176.094 -0.003 0.000 1.034 32 V CA -0.879 61.425 62.300 0.007 0.000 0.863 32 V CB 1.560 33.384 31.823 0.000 0.000 0.999 32 V HN 0.726 nan 8.190 nan 0.000 0.423 33 L N 2.727 123.946 121.223 -0.005 0.000 2.333 33 L HA 0.619 4.968 4.340 0.015 0.000 0.269 33 L C 0.310 177.166 176.870 -0.024 0.000 1.010 33 L CA -0.871 53.958 54.840 -0.017 0.000 0.818 33 L CB 2.144 44.188 42.059 -0.025 0.000 1.306 33 L HN 0.596 nan 8.230 nan 0.000 0.430 34 E N 0.558 120.742 120.200 -0.027 0.000 2.418 34 E HA 0.004 4.363 4.350 0.015 0.000 0.261 34 E C -0.485 176.091 176.600 -0.039 0.000 1.070 34 E CA -0.393 55.989 56.400 -0.029 0.000 0.931 34 E CB 0.410 30.095 29.700 -0.026 0.000 0.954 34 E HN 0.285 nan 8.360 nan 0.000 0.439 35 E N 2.196 122.372 120.200 -0.041 0.000 3.131 35 E HA -0.127 4.232 4.350 0.015 0.000 0.258 35 E C -0.540 176.027 176.600 -0.055 0.000 0.901 35 E CA 1.063 57.432 56.400 -0.051 0.000 0.964 35 E CB -0.092 29.582 29.700 -0.043 0.000 0.903 35 E HN 0.455 nan 8.360 nan 0.000 0.537 36 M N 1.532 121.088 119.600 -0.073 0.000 3.084 36 M HA 0.503 4.992 4.480 0.015 0.000 0.273 36 M C -1.315 174.919 176.300 -0.111 0.000 1.242 36 M CA -1.109 54.141 55.300 -0.083 0.000 0.819 36 M CB 1.505 34.052 32.600 -0.089 0.000 1.625 36 M HN -0.004 nan 8.290 nan 0.000 0.493 37 N N 1.356 119.989 118.700 -0.112 0.000 2.400 37 N HA 0.792 5.541 4.740 0.015 0.000 0.288 37 N C -1.604 173.786 175.510 -0.200 0.000 1.024 37 N CA -0.276 52.700 53.050 -0.124 0.000 0.894 37 N CB 2.068 40.517 38.487 -0.064 0.000 1.173 37 N HN 0.616 nan 8.380 nan 0.000 0.487 38 L N 1.966 122.993 121.223 -0.327 0.000 2.371 38 L HA 0.604 4.953 4.340 0.015 0.000 0.262 38 L C -2.095 174.639 176.870 -0.226 0.000 1.006 38 L CA -1.745 52.839 54.840 -0.426 0.000 0.818 38 L CB 2.536 44.020 42.059 -0.958 0.000 1.354 38 L HN 0.324 nan 8.230 nan 0.000 0.415 39 P HA 0.512 nan 4.420 nan 0.000 0.279 39 P C -0.103 177.303 177.300 0.176 0.000 1.252 39 P CA 0.124 63.252 63.100 0.048 0.000 0.811 39 P CB 1.430 33.146 31.700 0.026 0.000 1.035 40 G N 0.744 109.663 108.800 0.198 0.000 2.660 40 G HA2 -0.116 3.853 3.960 0.015 0.000 0.247 40 G HA3 -0.116 3.853 3.960 0.015 0.000 0.247 40 G C -0.756 174.309 174.900 0.274 0.000 1.328 40 G CA -0.922 44.306 45.100 0.214 0.000 0.884 40 G HN 0.694 nan 8.290 nan 0.000 0.531 41 R N -0.012 120.584 120.500 0.160 0.000 2.539 41 R HA 0.417 4.766 4.340 0.015 0.000 0.275 41 R C 0.495 176.818 176.300 0.037 0.000 1.077 41 R CA 0.279 56.407 56.100 0.048 0.000 1.097 41 R CB 0.604 30.880 30.300 -0.039 0.000 1.018 41 R HN 0.787 nan 8.270 nan 0.000 0.483 42 W N 1.013 122.162 121.300 -0.251 0.000 2.902 42 W HA 0.604 5.268 4.660 0.007 0.000 0.346 42 W C -1.076 175.288 176.519 -0.259 0.000 1.139 42 W CA -1.011 56.044 57.345 -0.483 0.000 1.139 42 W CB 0.880 29.759 29.460 -0.967 0.000 1.439 42 W HN 0.261 nan 8.180 nan 0.000 0.558 43 K N 1.725 122.144 120.400 0.031 0.000 2.340 43 K HA 0.505 4.834 4.320 0.015 0.000 0.244 43 K C -2.525 174.206 176.600 0.220 0.000 0.973 43 K CA -1.736 54.536 56.287 -0.025 0.000 0.828 43 K CB 2.633 35.118 32.500 -0.025 0.000 1.226 43 K HN 0.092 nan 8.250 nan 0.000 0.437 44 P HA 0.243 nan 4.420 nan 0.000 0.282 44 P C -1.420 175.957 177.300 0.129 0.000 1.249 44 P CA -0.420 62.814 63.100 0.225 0.000 0.806 44 P CB 1.179 32.962 31.700 0.137 0.000 0.984 45 K N 1.961 122.435 120.400 0.124 0.000 2.527 45 K HA 0.512 4.841 4.320 0.015 0.000 0.260 45 K C -1.018 175.638 176.600 0.093 0.000 0.937 45 K CA -0.731 55.610 56.287 0.089 0.000 0.826 45 K CB 1.514 34.061 32.500 0.078 0.000 1.359 45 K HN 0.326 nan 8.250 nan 0.000 0.434 46 M N 5.215 124.875 119.600 0.099 0.000 2.268 46 M HA 0.453 4.942 4.480 0.015 0.000 0.344 46 M C -0.231 176.189 176.300 0.200 0.000 1.106 46 M CA -0.725 54.663 55.300 0.146 0.000 1.010 46 M CB 0.664 33.337 32.600 0.120 0.000 1.649 46 M HN 0.597 nan 8.290 nan 0.000 0.443 47 I N -0.566 120.128 120.570 0.206 0.000 2.730 47 I HA 0.993 5.172 4.170 0.015 0.000 0.298 47 I C -0.154 175.976 176.117 0.022 0.000 1.089 47 I CA -0.847 60.534 61.300 0.135 0.000 1.041 47 I CB 2.459 40.488 38.000 0.049 0.000 1.235 47 I HN 0.637 nan 8.210 nan 0.000 0.423 48 G N 2.330 110.986 108.800 -0.241 0.000 2.461 48 G HA2 0.720 4.689 3.960 0.015 0.000 0.323 48 G HA3 0.720 4.689 3.960 0.015 0.000 0.323 48 G C -0.594 174.039 174.900 -0.445 0.000 1.229 48 G CA -0.521 44.074 45.100 -0.842 0.000 0.941 48 G HN 1.072 nan 8.290 nan 0.000 0.477 49 G N 0.313 108.880 108.800 -0.390 0.000 3.257 49 G HA2 0.435 4.404 3.960 0.015 0.000 0.205 49 G HA3 0.435 4.404 3.960 0.015 0.000 0.205 49 G C 0.894 175.675 174.900 -0.199 0.000 1.234 49 G CA -0.545 44.422 45.100 -0.222 0.000 0.918 49 G HN 0.385 nan 8.290 nan 0.000 0.602 50 I N 1.062 121.558 120.570 -0.124 0.000 2.151 50 I HA -0.103 4.076 4.170 0.015 0.000 0.243 50 I C 2.582 178.649 176.117 -0.082 0.000 1.080 50 I CA 2.214 63.461 61.300 -0.088 0.000 1.339 50 I CB -0.978 36.985 38.000 -0.062 0.000 1.039 50 I HN 0.522 nan 8.210 nan 0.000 0.409 51 G N -0.908 107.843 108.800 -0.081 0.000 3.233 51 G HA2 0.472 4.441 3.960 0.015 0.000 0.234 51 G HA3 0.472 4.441 3.960 0.015 0.000 0.234 51 G C 0.661 175.535 174.900 -0.043 0.000 1.137 51 G CA 0.600 45.670 45.100 -0.050 0.000 0.763 51 G HN 0.686 nan 8.290 nan 0.000 0.549 52 G N -0.676 108.058 108.800 -0.111 0.000 2.278 52 G HA2 0.198 4.167 3.960 0.015 0.000 0.265 52 G HA3 0.198 4.167 3.960 0.015 0.000 0.265 52 G C -1.325 173.428 174.900 -0.245 0.000 1.329 52 G CA -1.130 43.924 45.100 -0.076 0.000 1.017 52 G HN 0.160 nan 8.290 nan 0.000 0.472 53 F N 0.773 120.725 119.950 0.002 0.000 2.492 53 F HA 0.810 5.344 4.527 0.011 0.000 0.327 53 F C 0.928 176.730 175.800 0.004 0.000 1.079 53 F CA -0.551 57.452 58.000 0.004 0.000 0.967 53 F CB 1.980 40.984 39.000 0.006 0.000 1.169 53 F HN 0.635 nan 8.300 nan 0.000 0.472 54 I N -1.141 119.521 120.570 0.154 0.000 2.934 54 I HA 0.598 4.777 4.170 0.015 0.000 0.306 54 I C -1.390 174.786 176.117 0.098 0.000 1.110 54 I CA -1.168 60.189 61.300 0.095 0.000 1.019 54 I CB 2.341 40.364 38.000 0.038 0.000 1.227 54 I HN 0.397 nan 8.210 nan 0.000 0.434 55 K N 2.972 123.412 120.400 0.068 0.000 2.156 55 K HA 0.685 5.014 4.320 0.015 0.000 0.271 55 K C -0.781 175.836 176.600 0.028 0.000 0.995 55 K CA -0.657 55.667 56.287 0.061 0.000 0.890 55 K CB 2.040 34.575 32.500 0.059 0.000 1.073 55 K HN 0.601 nan 8.250 nan 0.000 0.454 56 V N -0.138 119.794 119.914 0.029 0.000 3.130 56 V HA 0.585 4.714 4.120 0.015 0.000 0.310 56 V C -1.004 175.066 176.094 -0.040 0.000 1.158 56 V CA -1.317 60.972 62.300 -0.017 0.000 1.029 56 V CB 1.973 33.801 31.823 0.008 0.000 1.057 56 V HN 0.686 nan 8.190 nan 0.000 0.436 57 R N 1.684 122.090 120.500 -0.156 0.000 2.294 57 R HA 0.497 4.846 4.340 0.015 0.000 0.319 57 R C -0.686 175.567 176.300 -0.079 0.000 0.984 57 R CA -0.445 55.492 56.100 -0.273 0.000 0.861 57 R CB 1.814 31.588 30.300 -0.877 0.000 1.104 57 R HN 0.893 nan 8.270 nan 0.000 0.451 58 Q N 3.361 123.163 119.800 0.003 0.000 2.303 58 Q HA 0.214 4.563 4.340 0.015 0.000 0.257 58 Q C -1.435 174.496 176.000 -0.115 0.000 0.941 58 Q CA -0.468 55.345 55.803 0.017 0.000 0.931 58 Q CB 0.741 29.514 28.738 0.060 0.000 1.215 58 Q HN 0.496 nan 8.270 nan 0.000 0.437 59 Y N 2.212 122.578 120.300 0.110 0.000 2.341 59 Y HA 0.330 4.888 4.550 0.012 0.000 0.337 59 Y C -0.116 175.826 175.900 0.071 0.000 1.014 59 Y CA -0.788 57.375 58.100 0.105 0.000 1.111 59 Y CB 1.470 39.975 38.460 0.075 0.000 1.194 59 Y HN 0.570 nan 8.280 nan 0.000 0.462 60 D N 1.598 122.113 120.400 0.193 0.000 2.268 60 D HA 0.156 4.805 4.640 0.015 0.000 0.249 60 D C -0.252 176.116 176.300 0.113 0.000 1.008 60 D CA -0.478 53.597 54.000 0.124 0.000 0.939 60 D CB 1.503 42.351 40.800 0.081 0.000 1.170 60 D HN 0.630 nan 8.370 nan 0.000 0.468 61 Q N 0.130 119.977 119.800 0.080 0.000 2.463 61 Q HA -0.168 4.181 4.340 0.015 0.000 0.299 61 Q C -0.956 175.080 176.000 0.060 0.000 1.353 61 Q CA 0.270 56.110 55.803 0.061 0.000 0.828 61 Q CB -0.618 28.153 28.738 0.054 0.000 1.157 61 Q HN 0.343 nan 8.270 nan 0.000 0.436 62 I N 1.451 122.057 120.570 0.061 0.000 2.353 62 I HA 0.226 4.405 4.170 0.015 0.000 0.293 62 I C 0.811 176.943 176.117 0.025 0.000 0.992 62 I CA -0.420 60.904 61.300 0.040 0.000 1.268 62 I CB 1.157 39.179 38.000 0.036 0.000 1.387 62 I HN 0.255 nan 8.210 nan 0.000 0.478 63 L N 7.096 128.328 121.223 0.014 0.000 2.410 63 L HA 0.370 4.719 4.340 0.015 0.000 0.273 63 L C -0.077 176.796 176.870 0.006 0.000 1.144 63 L CA 0.241 55.088 54.840 0.012 0.000 0.863 63 L CB 0.785 42.849 42.059 0.008 0.000 1.140 63 L HN 0.492 nan 8.230 nan 0.000 0.463 64 I N 2.916 123.493 120.570 0.012 0.000 2.692 64 I HA 0.291 4.470 4.170 0.015 0.000 0.293 64 I C -1.020 175.110 176.117 0.021 0.000 1.200 64 I CA -0.375 60.931 61.300 0.010 0.000 1.036 64 I CB 2.220 40.225 38.000 0.008 0.000 1.258 64 I HN 0.600 nan 8.210 nan 0.000 0.421 65 E N 7.224 127.437 120.200 0.022 0.000 2.179 65 E HA 0.565 4.924 4.350 0.015 0.000 0.275 65 E C -1.241 175.384 176.600 0.042 0.000 0.945 65 E CA -0.731 55.692 56.400 0.039 0.000 0.792 65 E CB 2.581 32.300 29.700 0.032 0.000 1.125 65 E HN 0.439 nan 8.360 nan 0.000 0.397 66 I N 2.077 122.686 120.570 0.064 0.000 2.410 66 I HA 0.147 4.326 4.170 0.015 0.000 0.286 66 I C -0.181 175.976 176.117 0.067 0.000 1.009 66 I CA -0.722 60.602 61.300 0.040 0.000 1.111 66 I CB 1.405 39.411 38.000 0.009 0.000 1.262 66 I HN 0.717 nan 8.210 nan 0.000 0.443 67 C N 5.268 124.601 119.300 0.055 0.000 4.165 67 C HA -0.172 4.297 4.460 0.015 0.000 0.299 67 C C 1.702 176.793 174.990 0.167 0.000 1.445 67 C CA 0.755 59.826 59.018 0.088 0.000 2.029 67 C CB -2.548 25.232 27.740 0.065 0.000 1.288 67 C HN 1.328 nan 8.230 nan 0.000 0.752 68 G N -1.252 107.617 108.800 0.115 0.000 2.212 68 G HA2 -0.281 3.688 3.960 0.015 0.000 0.266 68 G HA3 -0.281 3.688 3.960 0.015 0.000 0.266 68 G C -0.031 174.911 174.900 0.070 0.000 0.978 68 G CA 0.615 45.763 45.100 0.079 0.000 0.632 68 G HN 0.896 nan 8.290 nan 0.000 0.537 69 H N 1.529 120.601 119.070 0.003 0.000 2.878 69 H HA 0.242 4.807 4.556 0.015 0.000 0.290 69 H C 0.447 175.777 175.328 0.003 0.000 1.065 69 H CA -0.066 55.984 56.048 0.003 0.000 1.477 69 H CB 0.527 30.291 29.762 0.004 0.000 1.484 69 H HN 0.272 nan 8.280 nan 0.000 0.504 70 K N 2.478 122.916 120.400 0.064 0.000 2.379 70 K HA 0.375 4.704 4.320 0.015 0.000 0.284 70 K C -0.247 176.384 176.600 0.052 0.000 1.044 70 K CA -0.247 56.066 56.287 0.044 0.000 0.974 70 K CB 0.791 33.300 32.500 0.014 0.000 0.962 70 K HN 0.553 nan 8.250 nan 0.000 0.474 71 A N 3.975 126.822 122.820 0.045 0.000 2.413 71 A HA 0.725 5.054 4.320 0.015 0.000 0.307 71 A C -0.791 176.811 177.584 0.030 0.000 1.087 71 A CA -0.871 51.190 52.037 0.039 0.000 0.750 71 A CB 0.974 19.998 19.000 0.039 0.000 1.296 71 A HN 0.692 nan 8.150 nan 0.000 0.423 72 I N 1.578 122.165 120.570 0.029 0.000 2.468 72 I HA 0.626 4.805 4.170 0.015 0.000 0.284 72 I C 0.411 176.547 176.117 0.032 0.000 1.038 72 I CA -0.199 61.118 61.300 0.029 0.000 1.083 72 I CB 1.803 39.819 38.000 0.026 0.000 1.223 72 I HN 0.906 nan 8.210 nan 0.000 0.443 73 G N 3.388 112.211 108.800 0.037 0.000 2.570 73 G HA2 0.387 4.356 3.960 0.015 0.000 0.310 73 G HA3 0.387 4.356 3.960 0.015 0.000 0.310 73 G C -1.268 173.666 174.900 0.056 0.000 1.266 73 G CA -0.373 44.753 45.100 0.042 0.000 0.825 73 G HN 0.268 nan 8.290 nan 0.000 0.483 74 T N 0.360 114.949 114.554 0.058 0.000 2.832 74 T HA 0.526 4.885 4.350 0.015 0.000 0.296 74 T C -0.364 174.382 174.700 0.077 0.000 0.968 74 T CA 0.058 62.204 62.100 0.077 0.000 1.107 74 T CB 1.196 70.103 68.868 0.066 0.000 0.916 74 T HN 0.485 nan 8.240 nan 0.000 0.517 75 V N 5.422 125.402 119.914 0.110 0.000 2.531 75 V HA 0.438 4.567 4.120 0.015 0.000 0.301 75 V C -0.246 175.941 176.094 0.154 0.000 1.034 75 V CA -0.896 61.464 62.300 0.100 0.000 0.865 75 V CB 1.603 33.465 31.823 0.066 0.000 0.995 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 4.908 126.193 121.223 0.102 0.000 2.325 76 L HA 0.764 5.113 4.340 0.015 0.000 0.279 76 L C -0.672 176.242 176.870 0.073 0.000 1.054 76 L CA -0.845 54.054 54.840 0.099 0.000 0.804 76 L CB 1.781 43.875 42.059 0.058 0.000 1.200 76 L HN 0.330 nan 8.230 nan 0.000 0.436 77 V N 1.409 121.365 119.914 0.070 0.000 2.577 77 V HA 0.925 5.054 4.120 0.015 0.000 0.303 77 V C 0.233 176.305 176.094 -0.037 0.000 1.042 77 V CA -0.239 62.071 62.300 0.016 0.000 0.872 77 V CB 1.395 33.236 31.823 0.029 0.000 0.998 77 V HN 1.035 nan 8.190 nan 0.000 0.423 78 G N 4.859 113.636 108.800 -0.038 0.000 2.428 78 G HA2 0.495 4.464 3.960 0.015 0.000 0.305 78 G HA3 0.495 4.464 3.960 0.015 0.000 0.305 78 G C -3.128 171.753 174.900 -0.032 0.000 1.260 78 G CA -0.468 44.604 45.100 -0.046 0.000 0.853 78 G HN 0.397 nan 8.290 nan 0.000 0.480 79 P HA 0.211 nan 4.420 nan 0.000 0.218 79 P C 0.149 177.439 177.300 -0.016 0.000 1.793 79 P CA 0.222 63.311 63.100 -0.019 0.000 0.941 79 P CB 0.012 31.704 31.700 -0.013 0.000 1.919 80 T N 1.214 115.757 114.554 -0.019 0.000 2.909 80 T HA 0.300 4.659 4.350 0.015 0.000 0.289 80 T C -1.376 173.312 174.700 -0.019 0.000 1.005 80 T CA -1.765 60.324 62.100 -0.019 0.000 1.084 80 T CB 0.603 69.460 68.868 -0.019 0.000 0.975 80 T HN -0.041 nan 8.240 nan 0.000 0.509 81 P HA 0.089 nan 4.420 nan 0.000 0.222 81 P C -0.250 177.040 177.300 -0.017 0.000 1.147 81 P CA 0.549 63.638 63.100 -0.018 0.000 0.790 81 P CB 0.008 31.697 31.700 -0.019 0.000 0.780 82 V N -5.635 114.268 119.914 -0.018 0.000 3.178 82 V HA 0.460 4.589 4.120 0.015 0.000 0.302 82 V C -1.063 175.021 176.094 -0.017 0.000 1.262 82 V CA -1.457 60.833 62.300 -0.017 0.000 1.030 82 V CB 1.699 33.512 31.823 -0.016 0.000 1.074 82 V HN -0.288 nan 8.190 nan 0.000 0.438 83 N N 1.919 120.609 118.700 -0.016 0.000 2.468 83 N HA 0.512 5.261 4.740 0.015 0.000 0.265 83 N C -0.773 174.728 175.510 -0.014 0.000 1.199 83 N CA 0.343 53.383 53.050 -0.015 0.000 0.928 83 N CB 0.900 39.378 38.487 -0.015 0.000 1.059 83 N HN 0.744 nan 8.380 nan 0.000 0.467 84 I N 3.183 123.745 120.570 -0.013 0.000 2.466 84 I HA 0.262 4.441 4.170 0.015 0.000 0.289 84 I C -0.513 175.598 176.117 -0.010 0.000 1.026 84 I CA -0.768 60.523 61.300 -0.013 0.000 1.078 84 I CB 1.733 39.723 38.000 -0.015 0.000 1.249 84 I HN 0.149 nan 8.210 nan 0.000 0.429 85 I N 5.723 126.286 120.570 -0.011 0.000 2.297 85 I HA 0.384 4.563 4.170 0.015 0.000 0.291 85 I C 0.832 176.943 176.117 -0.009 0.000 1.033 85 I CA -0.079 61.216 61.300 -0.009 0.000 1.253 85 I CB 0.437 38.429 38.000 -0.012 0.000 1.396 85 I HN 0.590 nan 8.210 nan 0.000 0.476 86 G N 5.802 114.600 108.800 -0.004 0.000 2.568 86 G HA2 0.413 4.382 3.960 0.015 0.000 0.293 86 G HA3 0.413 4.382 3.960 0.015 0.000 0.293 86 G C 0.852 175.750 174.900 -0.002 0.000 1.347 86 G CA -0.514 44.583 45.100 -0.004 0.000 1.039 86 G HN 0.537 nan 8.290 nan 0.000 0.523 87 R N 0.133 120.632 120.500 -0.001 0.000 2.115 87 R HA -0.113 4.236 4.340 0.015 0.000 0.230 87 R C 2.456 178.759 176.300 0.005 0.000 1.111 87 R CA 1.292 57.392 56.100 0.000 0.000 0.976 87 R CB -0.204 30.097 30.300 0.002 0.000 0.870 87 R HN 0.700 nan 8.270 nan 0.000 0.445 88 N N 1.557 120.263 118.700 0.009 0.000 2.094 88 N HA -0.219 4.530 4.740 0.015 0.000 0.191 88 N C 1.591 177.109 175.510 0.014 0.000 1.023 88 N CA 1.654 54.713 53.050 0.014 0.000 0.857 88 N CB -0.405 38.095 38.487 0.020 0.000 1.013 88 N HN 0.291 nan 8.380 nan 0.000 0.426 89 L N -0.130 121.100 121.223 0.011 0.000 2.298 89 L HA 0.175 4.524 4.340 0.015 0.000 0.209 89 L C 2.570 179.440 176.870 0.001 0.000 1.084 89 L CA 0.068 54.914 54.840 0.010 0.000 0.816 89 L CB -0.258 41.807 42.059 0.010 0.000 0.967 89 L HN 0.009 nan 8.230 nan 0.000 0.460 90 L N 0.174 121.394 121.223 -0.006 0.000 2.079 90 L HA -0.212 4.137 4.340 0.015 0.000 0.210 90 L C 2.864 179.727 176.870 -0.012 0.000 1.081 90 L CA 1.984 56.814 54.840 -0.017 0.000 0.752 90 L CB -1.167 40.882 42.059 -0.017 0.000 0.896 90 L HN 0.464 nan 8.230 nan 0.000 0.433 91 T N -3.253 111.300 114.554 -0.002 0.000 2.746 91 T HA -0.254 4.105 4.350 0.015 0.000 0.267 91 T C 1.791 176.497 174.700 0.009 0.000 1.039 91 T CA 1.148 63.249 62.100 0.003 0.000 1.142 91 T CB -0.350 68.522 68.868 0.006 0.000 0.866 91 T HN 0.375 nan 8.240 nan 0.000 0.444 92 Q N 0.923 120.731 119.800 0.013 0.000 2.124 92 Q HA 0.014 4.363 4.340 0.015 0.000 0.202 92 Q C 2.463 178.483 176.000 0.034 0.000 0.977 92 Q CA 1.591 57.408 55.803 0.024 0.000 0.850 92 Q CB -0.452 28.303 28.738 0.028 0.000 0.901 92 Q HN 0.858 nan 8.270 nan 0.000 0.429 93 I N -4.079 116.502 120.570 0.019 0.000 3.684 93 I HA 0.279 4.458 4.170 0.015 0.000 0.304 93 I C 0.860 176.980 176.117 0.005 0.000 1.278 93 I CA 0.720 62.033 61.300 0.022 0.000 1.272 93 I CB -0.047 37.916 38.000 -0.060 0.000 1.029 93 I HN 0.174 nan 8.210 nan 0.000 0.458 94 G N 1.446 110.247 108.800 0.002 0.000 2.165 94 G HA2 -0.271 3.698 3.960 0.015 0.000 0.226 94 G HA3 -0.271 3.698 3.960 0.015 0.000 0.226 94 G C 0.113 175.004 174.900 -0.016 0.000 1.035 94 G CA -0.016 45.086 45.100 0.004 0.000 0.744 94 G HN 0.553 nan 8.290 nan 0.000 0.501 95 C N 2.172 121.454 119.300 -0.029 0.000 2.499 95 C HA 0.811 5.280 4.460 0.015 0.000 0.386 95 C C 1.211 176.191 174.990 -0.017 0.000 1.293 95 C CA 0.763 59.761 59.018 -0.034 0.000 1.884 95 C CB -0.496 27.218 27.740 -0.044 0.000 2.509 95 C HN 1.010 nan 8.230 nan 0.000 0.566 96 T N 4.530 119.077 114.554 -0.013 0.000 2.916 96 T HA 0.648 5.007 4.350 0.015 0.000 0.292 96 T C -0.722 173.982 174.700 0.006 0.000 1.064 96 T CA -0.821 61.276 62.100 -0.005 0.000 1.011 96 T CB 1.013 69.875 68.868 -0.009 0.000 1.152 96 T HN 0.579 nan 8.240 nan 0.000 0.510 97 L N 1.867 123.103 121.223 0.022 0.000 2.325 97 L HA 0.561 4.910 4.340 0.015 0.000 0.279 97 L C 0.118 177.023 176.870 0.057 0.000 1.054 97 L CA -0.859 54.017 54.840 0.060 0.000 0.804 97 L CB 0.903 43.025 42.059 0.105 0.000 1.200 97 L HN 0.673 nan 8.230 nan 0.000 0.436 98 N N 3.344 122.102 118.700 0.095 0.000 2.336 98 N HA 0.619 5.368 4.740 0.015 0.000 0.290 98 N C -1.243 174.372 175.510 0.175 0.000 1.058 98 N CA -0.319 52.750 53.050 0.032 0.000 0.865 98 N CB 2.761 41.252 38.487 0.007 0.000 1.581 98 N HN 0.444 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.941 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574