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 2r38_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLL 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.048 120.863 119.800 0.025 0.000 2.347 2 Q HA 0.631 4.977 4.340 0.009 0.000 0.262 2 Q C -1.098 174.918 176.000 0.027 0.000 0.980 2 Q CA -0.601 55.216 55.803 0.024 0.000 0.867 2 Q CB 0.795 29.550 28.738 0.028 0.000 1.242 2 Q HN 0.382 nan 8.270 nan 0.000 0.453 3 I N 2.981 123.562 120.570 0.019 0.000 2.378 3 I HA 0.217 4.392 4.170 0.009 0.000 0.291 3 I C 0.462 176.592 176.117 0.021 0.000 0.992 3 I CA -0.544 60.770 61.300 0.023 0.000 1.154 3 I CB 1.980 39.987 38.000 0.012 0.000 1.315 3 I HN 0.555 nan 8.210 nan 0.000 0.448 4 T N 5.817 120.398 114.554 0.046 0.000 2.860 4 T HA 0.335 4.691 4.350 0.009 0.000 0.299 4 T C 0.650 175.354 174.700 0.007 0.000 1.045 4 T CA 0.077 62.204 62.100 0.046 0.000 1.071 4 T CB 0.450 69.424 68.868 0.178 0.000 0.985 4 T HN 0.503 nan 8.240 nan 0.000 0.537 5 L N 2.871 124.038 121.223 -0.094 0.000 2.857 5 L HA 0.284 4.629 4.340 0.009 0.000 0.249 5 L C 1.254 178.070 176.870 -0.090 0.000 1.172 5 L CA -0.415 54.366 54.840 -0.099 0.000 0.980 5 L CB -0.002 41.967 42.059 -0.149 0.000 1.299 5 L HN 0.778 nan 8.230 nan 0.000 0.535 6 W N 1.006 122.300 121.300 -0.010 0.000 2.350 6 W HA -0.151 4.515 4.660 0.009 0.000 0.289 6 W C 1.071 177.583 176.519 -0.011 0.000 1.215 6 W CA 0.467 57.806 57.345 -0.010 0.000 1.236 6 W CB 0.110 29.566 29.460 -0.007 0.000 1.130 6 W HN 0.214 nan 8.180 nan 0.000 0.541 7 Q N -1.378 118.548 119.800 0.211 0.000 2.496 7 Q HA 0.376 4.721 4.340 0.009 0.000 0.286 7 Q C -0.422 175.615 176.000 0.062 0.000 1.103 7 Q CA -0.956 54.919 55.803 0.119 0.000 0.813 7 Q CB 0.977 29.776 28.738 0.102 0.000 1.444 7 Q HN -0.134 nan 8.270 nan 0.000 0.443 8 R N 1.923 122.447 120.500 0.040 0.000 2.570 8 R HA 0.160 4.505 4.340 0.009 0.000 0.277 8 R C -1.927 174.384 176.300 0.018 0.000 1.039 8 R CA -1.112 54.999 56.100 0.019 0.000 1.065 8 R CB -0.057 30.249 30.300 0.011 0.000 0.964 8 R HN 0.364 nan 8.270 nan 0.000 0.428 9 P HA 0.075 nan 4.420 nan 0.000 0.252 9 P C -0.780 176.521 177.300 0.003 0.000 1.727 9 P CA 0.172 63.276 63.100 0.007 0.000 1.134 9 P CB 0.211 31.909 31.700 -0.003 0.000 1.876 10 L N 3.676 124.903 121.223 0.007 0.000 2.292 10 L HA 0.485 4.831 4.340 0.009 0.000 0.284 10 L C 0.802 177.675 176.870 0.004 0.000 1.065 10 L CA -0.864 53.978 54.840 0.004 0.000 0.806 10 L CB 1.674 43.736 42.059 0.006 0.000 1.175 10 L HN 0.145 nan 8.230 nan 0.000 0.431 11 V N -0.565 119.350 119.914 0.001 0.000 3.001 11 V HA 0.640 4.766 4.120 0.009 0.000 0.314 11 V C -0.104 175.992 176.094 0.002 0.000 1.099 11 V CA -0.588 61.714 62.300 0.002 0.000 0.989 11 V CB 1.876 33.698 31.823 -0.001 0.000 1.040 11 V HN 0.638 nan 8.190 nan 0.000 0.434 12 T N 3.987 118.545 114.554 0.006 0.000 2.909 12 T HA 0.771 5.127 4.350 0.009 0.000 0.286 12 T C -0.133 174.571 174.700 0.006 0.000 1.002 12 T CA 0.018 62.121 62.100 0.004 0.000 1.074 12 T CB 0.953 69.825 68.868 0.006 0.000 0.984 12 T HN 1.001 nan 8.240 nan 0.000 0.495 13 I N -0.756 119.816 120.570 0.002 0.000 2.828 13 I HA 0.777 4.953 4.170 0.009 0.000 0.302 13 I C -0.845 175.272 176.117 0.000 0.000 1.101 13 I CA -1.291 60.011 61.300 0.003 0.000 1.031 13 I CB 2.280 40.279 38.000 -0.001 0.000 1.231 13 I HN 0.342 nan 8.210 nan 0.000 0.427 14 K N 4.927 125.328 120.400 0.002 0.000 2.323 14 K HA 0.759 5.085 4.320 0.009 0.000 0.259 14 K C -1.645 174.950 176.600 -0.008 0.000 0.947 14 K CA -0.720 55.566 56.287 -0.003 0.000 0.819 14 K CB 1.903 34.403 32.500 0.000 0.000 1.109 14 K HN 0.815 nan 8.250 nan 0.000 0.429 15 I N 2.800 123.359 120.570 -0.017 0.000 2.649 15 I HA 0.350 4.525 4.170 0.009 0.000 0.289 15 I C 0.135 176.228 176.117 -0.039 0.000 1.222 15 I CA 0.107 61.391 61.300 -0.028 0.000 1.046 15 I CB 1.716 39.695 38.000 -0.035 0.000 1.272 15 I HN 0.863 nan 8.210 nan 0.000 0.425 16 G N 4.454 113.229 108.800 -0.042 0.000 2.160 16 G HA2 -0.141 3.824 3.960 0.009 0.000 0.251 16 G HA3 -0.141 3.824 3.960 0.009 0.000 0.251 16 G C 1.093 175.972 174.900 -0.034 0.000 1.008 16 G CA 0.527 45.597 45.100 -0.049 0.000 0.724 16 G HN 2.139 nan 8.290 nan 0.000 0.514 17 G N -1.816 106.970 108.800 -0.024 0.000 2.212 17 G HA2 -0.289 3.677 3.960 0.009 0.000 0.266 17 G HA3 -0.289 3.677 3.960 0.009 0.000 0.266 17 G C 0.337 175.227 174.900 -0.017 0.000 0.978 17 G CA 1.285 46.374 45.100 -0.017 0.000 0.632 17 G HN 1.143 nan 8.290 nan 0.000 0.537 18 Q N -0.373 119.413 119.800 -0.023 0.000 2.230 18 Q HA 0.705 5.050 4.340 0.009 0.000 0.248 18 Q C 0.263 176.253 176.000 -0.017 0.000 0.915 18 Q CA -0.548 55.242 55.803 -0.021 0.000 0.900 18 Q CB 1.472 30.192 28.738 -0.029 0.000 1.229 18 Q HN 0.367 nan 8.270 nan 0.000 0.439 19 L N 2.205 123.420 121.223 -0.013 0.000 2.307 19 L HA 0.537 4.882 4.340 0.009 0.000 0.282 19 L C -0.190 176.674 176.870 -0.011 0.000 1.051 19 L CA -0.392 54.442 54.840 -0.010 0.000 0.804 19 L CB 0.936 42.991 42.059 -0.006 0.000 1.197 19 L HN 0.443 nan 8.230 nan 0.000 0.431 20 K N 1.401 121.795 120.400 -0.010 0.000 2.527 20 K HA 0.523 4.848 4.320 0.009 0.000 0.260 20 K C -0.745 175.850 176.600 -0.008 0.000 0.937 20 K CA -0.681 55.599 56.287 -0.011 0.000 0.826 20 K CB 2.197 34.687 32.500 -0.016 0.000 1.359 20 K HN 0.608 nan 8.250 nan 0.000 0.434 21 E N 0.666 120.861 120.200 -0.007 0.000 2.283 21 E HA 0.660 5.016 4.350 0.009 0.000 0.278 21 E C -0.962 175.634 176.600 -0.007 0.000 1.027 21 E CA -0.542 55.855 56.400 -0.005 0.000 0.843 21 E CB 1.585 31.283 29.700 -0.004 0.000 1.062 21 E HN 0.654 nan 8.360 nan 0.000 0.401 22 A N 1.496 124.312 122.820 -0.006 0.000 2.572 22 A HA 0.658 4.983 4.320 0.009 0.000 0.295 22 A C -1.232 176.348 177.584 -0.008 0.000 1.072 22 A CA -0.633 51.400 52.037 -0.008 0.000 0.691 22 A CB 1.522 20.516 19.000 -0.009 0.000 1.291 22 A HN 1.099 nan 8.150 nan 0.000 0.404 23 L N 2.092 123.309 121.223 -0.009 0.000 2.281 23 L HA 0.460 4.805 4.340 0.009 0.000 0.285 23 L C -0.433 176.429 176.870 -0.013 0.000 1.074 23 L CA -0.209 54.625 54.840 -0.010 0.000 0.817 23 L CB 0.180 42.232 42.059 -0.012 0.000 1.168 23 L HN 0.558 nan 8.230 nan 0.000 0.434 24 L N 5.413 126.627 121.223 -0.014 0.000 2.485 24 L HA 0.203 4.549 4.340 0.009 0.000 0.279 24 L C -0.189 176.669 176.870 -0.019 0.000 1.124 24 L CA 0.147 54.976 54.840 -0.018 0.000 0.888 24 L CB -0.072 41.974 42.059 -0.021 0.000 1.217 24 L HN 0.595 nan 8.230 nan 0.000 0.464 25 D N 2.251 122.640 120.400 -0.018 0.000 2.454 25 D HA 0.103 4.749 4.640 0.009 0.000 0.247 25 D C 1.161 177.450 176.300 -0.018 0.000 1.129 25 D CA -0.399 53.589 54.000 -0.020 0.000 0.877 25 D CB 1.549 42.337 40.800 -0.020 0.000 1.082 25 D HN 0.558 nan 8.370 nan 0.000 0.537 26 T N -0.101 114.442 114.554 -0.019 0.000 3.051 26 T HA 0.028 4.383 4.350 0.009 0.000 0.269 26 T C 1.704 176.395 174.700 -0.015 0.000 1.127 26 T CA 0.730 62.821 62.100 -0.014 0.000 1.107 26 T CB 0.117 68.978 68.868 -0.012 0.000 0.898 26 T HN 0.309 nan 8.240 nan 0.000 0.517 27 G N 0.966 109.754 108.800 -0.021 0.000 2.551 27 G HA2 0.432 4.397 3.960 0.009 0.000 0.216 27 G HA3 0.432 4.397 3.960 0.009 0.000 0.216 27 G C 0.632 175.519 174.900 -0.022 0.000 1.137 27 G CA 0.053 45.139 45.100 -0.023 0.000 0.798 27 G HN 0.800 nan 8.290 nan 0.000 0.536 28 A N 0.857 123.665 122.820 -0.020 0.000 2.309 28 A HA 0.452 4.777 4.320 0.009 0.000 0.290 28 A C 0.885 178.464 177.584 -0.009 0.000 1.206 28 A CA -0.327 51.700 52.037 -0.018 0.000 0.850 28 A CB 0.484 19.474 19.000 -0.018 0.000 1.118 28 A HN 0.103 nan 8.150 nan 0.000 0.523 29 D N 1.067 121.464 120.400 -0.005 0.000 2.144 29 D HA -0.058 4.587 4.640 0.009 0.000 0.199 29 D C 0.010 176.315 176.300 0.007 0.000 0.984 29 D CA 1.567 55.568 54.000 0.003 0.000 0.834 29 D CB 0.251 41.056 40.800 0.008 0.000 0.955 29 D HN 0.594 nan 8.370 nan 0.000 0.465 30 D N -0.761 119.644 120.400 0.008 0.000 2.490 30 D HA 0.209 4.855 4.640 0.009 0.000 0.232 30 D C -0.450 175.856 176.300 0.011 0.000 1.053 30 D CA -0.353 53.656 54.000 0.015 0.000 0.914 30 D CB 1.864 42.680 40.800 0.026 0.000 1.431 30 D HN -0.261 nan 8.370 nan 0.000 0.483 31 T N 0.630 115.193 114.554 0.015 0.000 2.870 31 T HA 0.337 4.693 4.350 0.009 0.000 0.300 31 T C 0.021 174.731 174.700 0.016 0.000 0.989 31 T CA -0.188 61.919 62.100 0.011 0.000 1.139 31 T CB 0.456 69.332 68.868 0.013 0.000 0.920 31 T HN 0.034 nan 8.240 nan 0.000 0.537 32 V N 5.558 125.475 119.914 0.006 0.000 2.525 32 V HA 0.532 4.658 4.120 0.009 0.000 0.299 32 V C -0.335 175.757 176.094 -0.004 0.000 1.034 32 V CA -0.858 61.445 62.300 0.004 0.000 0.863 32 V CB 1.377 33.199 31.823 -0.003 0.000 0.999 32 V HN 0.704 nan 8.190 nan 0.000 0.423 33 L N 3.446 124.667 121.223 -0.004 0.000 2.354 33 L HA 0.604 4.949 4.340 0.009 0.000 0.264 33 L C 0.542 177.401 176.870 -0.018 0.000 1.008 33 L CA -0.821 54.010 54.840 -0.014 0.000 0.819 33 L CB 2.230 44.276 42.059 -0.022 0.000 1.339 33 L HN 0.830 nan 8.230 nan 0.000 0.420 34 E N 0.961 121.148 120.200 -0.022 0.000 2.461 34 E HA -0.006 4.350 4.350 0.009 0.000 0.263 34 E C -0.631 175.949 176.600 -0.033 0.000 1.143 34 E CA -0.656 55.730 56.400 -0.024 0.000 0.994 34 E CB 0.527 30.214 29.700 -0.022 0.000 0.973 34 E HN 0.316 nan 8.360 nan 0.000 0.457 35 E N 1.328 121.508 120.200 -0.035 0.000 2.652 35 E HA -0.023 4.333 4.350 0.009 0.000 0.255 35 E C 0.018 176.587 176.600 -0.052 0.000 0.952 35 E CA 0.839 57.212 56.400 -0.045 0.000 0.947 35 E CB 0.079 29.755 29.700 -0.041 0.000 0.912 35 E HN 0.536 nan 8.360 nan 0.000 0.489 36 M N -0.319 119.238 119.600 -0.071 0.000 2.732 36 M HA 0.352 4.838 4.480 0.009 0.000 0.272 36 M C -0.560 175.669 176.300 -0.119 0.000 1.203 36 M CA -0.958 54.291 55.300 -0.084 0.000 0.841 36 M CB 1.771 34.318 32.600 -0.089 0.000 1.685 36 M HN 0.152 nan 8.290 nan 0.000 0.492 37 S N 1.327 116.959 115.700 -0.114 0.000 2.562 37 S HA 0.827 5.302 4.470 0.009 0.000 0.275 37 S C -0.951 173.511 174.600 -0.230 0.000 1.281 37 S CA -0.493 57.626 58.200 -0.136 0.000 1.045 37 S CB 0.540 63.698 63.200 -0.070 0.000 0.962 37 S HN 0.669 nan 8.310 nan 0.000 0.503 38 L N 3.983 124.987 121.223 -0.365 0.000 2.424 38 L HA 0.604 4.949 4.340 0.009 0.000 0.258 38 L C -2.245 174.486 176.870 -0.232 0.000 0.995 38 L CA -2.116 52.447 54.840 -0.460 0.000 0.821 38 L CB 2.598 44.074 42.059 -0.972 0.000 1.383 38 L HN 0.593 nan 8.230 nan 0.000 0.410 39 P HA 0.484 nan 4.420 nan 0.000 0.281 39 P C -0.045 177.365 177.300 0.182 0.000 1.249 39 P CA 0.205 63.340 63.100 0.057 0.000 0.810 39 P CB 1.675 33.392 31.700 0.028 0.000 1.008 40 G N -0.648 108.281 108.800 0.215 0.000 2.627 40 G HA2 0.193 4.158 3.960 0.009 0.000 0.214 40 G HA3 0.193 4.158 3.960 0.009 0.000 0.214 40 G C -0.172 174.908 174.900 0.299 0.000 1.331 40 G CA -0.268 44.965 45.100 0.221 0.000 0.891 40 G HN 0.744 nan 8.290 nan 0.000 0.539 41 R N -0.466 120.142 120.500 0.180 0.000 2.577 41 R HA 0.751 5.097 4.340 0.009 0.000 0.269 41 R C 0.539 176.880 176.300 0.069 0.000 1.084 41 R CA 0.913 57.043 56.100 0.050 0.000 1.163 41 R CB 0.358 30.629 30.300 -0.048 0.000 1.100 41 R HN 2.070 nan 8.270 nan 0.000 0.547 42 W N -0.469 120.686 121.300 -0.242 0.000 3.025 42 W HA 0.610 5.279 4.660 0.015 0.000 0.343 42 W C -1.381 174.982 176.519 -0.258 0.000 1.246 42 W CA -1.000 56.072 57.345 -0.454 0.000 1.178 42 W CB 0.932 29.741 29.460 -1.085 0.000 1.463 42 W HN 0.866 nan 8.180 nan 0.000 0.578 43 K N 0.875 121.343 120.400 0.113 0.000 2.508 43 K HA 0.620 4.945 4.320 0.009 0.000 0.260 43 K C -3.000 173.784 176.600 0.306 0.000 0.949 43 K CA -1.840 54.474 56.287 0.044 0.000 0.834 43 K CB 2.769 35.241 32.500 -0.045 0.000 1.365 43 K HN 0.003 nan 8.250 nan 0.000 0.437 44 P HA 0.191 nan 4.420 nan 0.000 0.278 44 P C -1.375 176.001 177.300 0.125 0.000 1.238 44 P CA -0.301 62.948 63.100 0.247 0.000 0.794 44 P CB 1.172 33.008 31.700 0.228 0.000 0.955 45 K N 2.214 122.678 120.400 0.106 0.000 2.532 45 K HA 0.510 4.836 4.320 0.009 0.000 0.265 45 K C -1.095 175.563 176.600 0.096 0.000 0.948 45 K CA -0.759 55.580 56.287 0.087 0.000 0.842 45 K CB 1.588 34.138 32.500 0.082 0.000 1.392 45 K HN 0.323 nan 8.250 nan 0.000 0.436 46 M N 5.241 124.910 119.600 0.116 0.000 2.268 46 M HA 0.429 4.914 4.480 0.009 0.000 0.344 46 M C -0.219 176.248 176.300 0.279 0.000 1.106 46 M CA -0.725 54.688 55.300 0.188 0.000 1.010 46 M CB 0.762 33.457 32.600 0.159 0.000 1.649 46 M HN 0.591 nan 8.290 nan 0.000 0.443 47 I N -0.426 120.289 120.570 0.242 0.000 2.785 47 I HA 1.085 5.260 4.170 0.009 0.000 0.302 47 I C -0.175 175.808 176.117 -0.224 0.000 1.069 47 I CA -0.764 60.593 61.300 0.095 0.000 1.045 47 I CB 2.564 40.570 38.000 0.010 0.000 1.236 47 I HN 0.649 nan 8.210 nan 0.000 0.429 48 G N 1.367 109.758 108.800 -0.683 0.000 2.704 48 G HA2 0.774 4.739 3.960 0.009 0.000 0.293 48 G HA3 0.774 4.739 3.960 0.009 0.000 0.293 48 G C -1.105 173.366 174.900 -0.716 0.000 1.421 48 G CA -0.369 43.900 45.100 -1.385 0.000 0.870 48 G HN 1.138 nan 8.290 nan 0.000 0.492 49 G N -0.883 107.605 108.800 -0.520 0.000 2.677 49 G HA2 0.493 4.459 3.960 0.009 0.000 0.283 49 G HA3 0.493 4.459 3.960 0.009 0.000 0.283 49 G C -0.819 173.980 174.900 -0.169 0.000 1.221 49 G CA -0.912 44.032 45.100 -0.261 0.000 0.851 49 G HN 0.753 nan 8.290 nan 0.000 0.504 50 I N 1.714 122.224 120.570 -0.100 0.000 2.752 50 I HA 0.256 4.431 4.170 0.009 0.000 0.289 50 I C 1.582 177.667 176.117 -0.054 0.000 1.197 50 I CA 2.286 63.551 61.300 -0.058 0.000 1.432 50 I CB 0.683 38.657 38.000 -0.042 0.000 1.359 50 I HN 1.267 nan 8.210 nan 0.000 0.571 51 G N 3.517 112.300 108.800 -0.027 0.000 2.234 51 G HA2 -0.031 3.935 3.960 0.009 0.000 0.235 51 G HA3 -0.031 3.935 3.960 0.009 0.000 0.235 51 G C 0.497 175.402 174.900 0.007 0.000 0.997 51 G CA -0.250 44.843 45.100 -0.011 0.000 0.623 51 G HN 1.557 nan 8.290 nan 0.000 0.514 52 G N -1.294 107.499 108.800 -0.013 0.000 2.342 52 G HA2 0.408 4.373 3.960 0.009 0.000 0.220 52 G HA3 0.408 4.373 3.960 0.009 0.000 0.220 52 G C -0.695 174.176 174.900 -0.048 0.000 1.243 52 G CA -0.131 45.015 45.100 0.077 0.000 1.083 52 G HN 1.114 nan 8.290 nan 0.000 0.500 53 F N 0.678 120.629 119.950 0.002 0.000 2.538 53 F HA 0.832 5.363 4.527 0.007 0.000 0.325 53 F C 0.953 176.755 175.800 0.003 0.000 1.066 53 F CA -0.380 57.622 58.000 0.003 0.000 0.946 53 F CB 1.925 40.928 39.000 0.005 0.000 1.199 53 F HN 0.661 nan 8.300 nan 0.000 0.473 54 I N -0.686 119.977 120.570 0.154 0.000 2.892 54 I HA 0.570 4.745 4.170 0.009 0.000 0.306 54 I C -1.183 175.003 176.117 0.115 0.000 1.078 54 I CA -1.123 60.239 61.300 0.103 0.000 1.032 54 I CB 2.229 40.252 38.000 0.039 0.000 1.229 54 I HN 0.471 nan 8.210 nan 0.000 0.435 55 K N 3.761 124.208 120.400 0.078 0.000 2.172 55 K HA 0.676 5.001 4.320 0.009 0.000 0.276 55 K C -0.910 175.710 176.600 0.035 0.000 1.013 55 K CA -0.559 55.767 56.287 0.065 0.000 0.913 55 K CB 1.553 34.085 32.500 0.052 0.000 1.055 55 K HN 0.690 nan 8.250 nan 0.000 0.461 56 V N 0.578 120.514 119.914 0.037 0.000 3.102 56 V HA 0.613 4.739 4.120 0.009 0.000 0.312 56 V C -0.997 175.091 176.094 -0.010 0.000 1.135 56 V CA -1.284 61.020 62.300 0.008 0.000 1.022 56 V CB 1.762 33.602 31.823 0.027 0.000 1.056 56 V HN 0.788 nan 8.190 nan 0.000 0.436 57 R N 1.647 122.098 120.500 -0.082 0.000 2.294 57 R HA 0.470 4.815 4.340 0.009 0.000 0.319 57 R C -0.574 175.705 176.300 -0.034 0.000 0.984 57 R CA -0.425 55.574 56.100 -0.168 0.000 0.861 57 R CB 1.676 31.572 30.300 -0.673 0.000 1.104 57 R HN 0.892 nan 8.270 nan 0.000 0.451 58 Q N 3.679 123.492 119.800 0.022 0.000 2.331 58 Q HA 0.184 4.530 4.340 0.009 0.000 0.257 58 Q C -1.421 174.580 176.000 0.001 0.000 0.957 58 Q CA -0.429 55.410 55.803 0.060 0.000 0.923 58 Q CB 0.652 29.434 28.738 0.074 0.000 1.212 58 Q HN 0.498 nan 8.270 nan 0.000 0.443 59 Y N 2.309 122.682 120.300 0.122 0.000 2.360 59 Y HA 0.352 4.901 4.550 -0.003 0.000 0.337 59 Y C -0.032 175.916 175.900 0.081 0.000 1.039 59 Y CA -0.706 57.469 58.100 0.125 0.000 1.109 59 Y CB 1.429 39.947 38.460 0.095 0.000 1.201 59 Y HN 0.581 nan 8.280 nan 0.000 0.458 60 D N 1.389 121.914 120.400 0.208 0.000 2.384 60 D HA 0.232 4.878 4.640 0.009 0.000 0.250 60 D C -0.540 175.830 176.300 0.117 0.000 1.029 60 D CA -0.565 53.514 54.000 0.131 0.000 0.990 60 D CB 1.353 42.205 40.800 0.086 0.000 1.175 60 D HN 0.576 nan 8.370 nan 0.000 0.532 61 Q N -0.262 119.587 119.800 0.081 0.000 2.451 61 Q HA -0.162 4.183 4.340 0.009 0.000 0.305 61 Q C -0.520 175.517 176.000 0.062 0.000 1.345 61 Q CA 0.432 56.273 55.803 0.063 0.000 0.854 61 Q CB -0.995 27.776 28.738 0.056 0.000 1.162 61 Q HN 0.328 nan 8.270 nan 0.000 0.440 62 I N 0.523 121.129 120.570 0.060 0.000 2.385 62 I HA 0.447 4.622 4.170 0.009 0.000 0.294 62 I C 0.970 177.102 176.117 0.024 0.000 0.988 62 I CA -0.263 61.060 61.300 0.038 0.000 1.265 62 I CB 0.807 38.825 38.000 0.030 0.000 1.388 62 I HN 0.271 nan 8.210 nan 0.000 0.480 63 L N 7.486 128.718 121.223 0.015 0.000 2.319 63 L HA 0.610 4.956 4.340 0.009 0.000 0.280 63 L C -0.220 176.655 176.870 0.007 0.000 1.099 63 L CA -0.012 54.836 54.840 0.013 0.000 0.828 63 L CB 0.323 42.388 42.059 0.011 0.000 1.150 63 L HN 0.524 nan 8.230 nan 0.000 0.442 64 I N 1.597 122.176 120.570 0.014 0.000 2.686 64 I HA 0.496 4.671 4.170 0.009 0.000 0.295 64 I C -0.475 175.655 176.117 0.022 0.000 1.114 64 I CA -0.596 60.711 61.300 0.011 0.000 1.038 64 I CB 2.394 40.399 38.000 0.008 0.000 1.238 64 I HN 0.866 nan 8.210 nan 0.000 0.420 65 E N 5.837 126.049 120.200 0.021 0.000 2.171 65 E HA 0.639 4.994 4.350 0.009 0.000 0.271 65 E C -1.570 175.053 176.600 0.038 0.000 0.916 65 E CA -0.674 55.748 56.400 0.036 0.000 0.774 65 E CB 2.672 32.389 29.700 0.029 0.000 1.128 65 E HN 0.534 nan 8.360 nan 0.000 0.403 66 I N 4.438 125.045 120.570 0.062 0.000 2.534 66 I HA 0.209 4.384 4.170 0.009 0.000 0.286 66 I C -0.909 175.266 176.117 0.095 0.000 1.094 66 I CA -0.445 60.883 61.300 0.047 0.000 1.055 66 I CB 0.802 38.808 38.000 0.010 0.000 1.225 66 I HN 0.834 nan 8.210 nan 0.000 0.435 67 C N 5.602 124.953 119.300 0.086 0.000 4.235 67 C HA -0.130 4.335 4.460 0.009 0.000 0.301 67 C C 1.609 176.753 174.990 0.255 0.000 1.409 67 C CA 0.685 59.786 59.018 0.139 0.000 2.024 67 C CB -2.823 24.974 27.740 0.094 0.000 1.286 67 C HN 1.547 nan 8.230 nan 0.000 0.746 68 G N -0.962 107.921 108.800 0.138 0.000 2.196 68 G HA2 -0.274 3.691 3.960 0.009 0.000 0.268 68 G HA3 -0.274 3.691 3.960 0.009 0.000 0.268 68 G C -0.278 174.634 174.900 0.020 0.000 0.975 68 G CA 1.002 46.138 45.100 0.060 0.000 0.648 68 G HN 0.945 nan 8.290 nan 0.000 0.538 69 H N 0.052 119.124 119.070 0.003 0.000 2.473 69 H HA 0.652 5.213 4.556 0.008 0.000 0.327 69 H C 0.245 175.575 175.328 0.003 0.000 1.105 69 H CA -0.305 55.746 56.048 0.004 0.000 1.280 69 H CB 1.125 30.890 29.762 0.004 0.000 1.450 69 H HN 0.211 nan 8.280 nan 0.000 0.492 70 K N 1.686 122.146 120.400 0.100 0.000 2.213 70 K HA 0.730 5.055 4.320 0.009 0.000 0.270 70 K C -0.731 175.908 176.600 0.064 0.000 1.002 70 K CA -0.572 55.752 56.287 0.062 0.000 0.868 70 K CB 1.669 34.188 32.500 0.031 0.000 1.093 70 K HN 0.695 nan 8.250 nan 0.000 0.454 71 A N 3.319 126.170 122.820 0.051 0.000 2.423 71 A HA 0.729 5.055 4.320 0.009 0.000 0.304 71 A C -1.204 176.399 177.584 0.031 0.000 1.104 71 A CA -0.775 51.287 52.037 0.042 0.000 0.757 71 A CB 0.968 19.990 19.000 0.037 0.000 1.313 71 A HN 0.530 nan 8.150 nan 0.000 0.423 72 I N 0.987 121.575 120.570 0.030 0.000 2.465 72 I HA 0.744 4.920 4.170 0.009 0.000 0.291 72 I C 0.590 176.726 176.117 0.031 0.000 1.014 72 I CA 0.057 61.374 61.300 0.029 0.000 1.093 72 I CB 0.858 38.875 38.000 0.029 0.000 1.267 72 I HN 0.993 nan 8.210 nan 0.000 0.431 73 G N 4.042 112.863 108.800 0.035 0.000 2.490 73 G HA2 0.357 4.323 3.960 0.009 0.000 0.308 73 G HA3 0.357 4.323 3.960 0.009 0.000 0.308 73 G C -1.315 173.617 174.900 0.053 0.000 1.286 73 G CA -0.411 44.712 45.100 0.039 0.000 0.825 73 G HN 0.354 nan 8.290 nan 0.000 0.479 74 T N 0.287 114.875 114.554 0.056 0.000 2.869 74 T HA 0.521 4.876 4.350 0.009 0.000 0.295 74 T C -0.262 174.484 174.700 0.077 0.000 0.987 74 T CA 0.032 62.178 62.100 0.077 0.000 1.109 74 T CB 1.273 70.181 68.868 0.067 0.000 0.932 74 T HN 0.533 nan 8.240 nan 0.000 0.518 75 V N 5.162 125.144 119.914 0.112 0.000 2.483 75 V HA 0.388 4.513 4.120 0.009 0.000 0.297 75 V C -0.210 175.973 176.094 0.147 0.000 1.027 75 V CA -0.894 61.464 62.300 0.096 0.000 0.855 75 V CB 1.604 33.461 31.823 0.057 0.000 0.995 75 V HN 0.718 nan 8.190 nan 0.000 0.424 76 L N 5.403 126.684 121.223 0.097 0.000 2.265 76 L HA 0.596 4.941 4.340 0.009 0.000 0.288 76 L C -0.525 176.388 176.870 0.072 0.000 1.058 76 L CA -0.539 54.356 54.840 0.092 0.000 0.809 76 L CB 1.405 43.497 42.059 0.056 0.000 1.179 76 L HN 0.344 nan 8.230 nan 0.000 0.429 77 V N 2.635 122.602 119.914 0.088 0.000 2.448 77 V HA 0.942 5.068 4.120 0.009 0.000 0.295 77 V C 0.429 176.519 176.094 -0.006 0.000 1.025 77 V CA -0.248 62.074 62.300 0.038 0.000 0.859 77 V CB 1.383 33.240 31.823 0.057 0.000 0.988 77 V HN 1.019 nan 8.190 nan 0.000 0.431 78 G N 5.048 113.838 108.800 -0.017 0.000 2.321 78 G HA2 0.392 4.358 3.960 0.009 0.000 0.296 78 G HA3 0.392 4.358 3.960 0.009 0.000 0.296 78 G C -3.154 171.735 174.900 -0.018 0.000 1.287 78 G CA -0.503 44.583 45.100 -0.024 0.000 0.846 78 G HN 0.399 nan 8.290 nan 0.000 0.508 79 P HA 0.192 nan 4.420 nan 0.000 0.225 79 P C 0.267 177.561 177.300 -0.011 0.000 1.768 79 P CA 0.314 63.407 63.100 -0.012 0.000 0.943 79 P CB -0.132 31.564 31.700 -0.006 0.000 1.936 80 T N 2.117 116.663 114.554 -0.013 0.000 2.910 80 T HA 0.265 4.620 4.350 0.009 0.000 0.293 80 T C -0.917 173.773 174.700 -0.016 0.000 1.015 80 T CA -1.645 60.445 62.100 -0.016 0.000 1.094 80 T CB 0.536 69.393 68.868 -0.018 0.000 0.968 80 T HN 0.111 nan 8.240 nan 0.000 0.521 81 P HA 0.174 nan 4.420 nan 0.000 0.236 81 P C -0.059 177.232 177.300 -0.015 0.000 1.177 81 P CA 0.256 63.347 63.100 -0.015 0.000 0.773 81 P CB 0.284 31.975 31.700 -0.016 0.000 0.878 82 V N 1.005 120.909 119.914 -0.017 0.000 2.612 82 V HA 0.334 4.459 4.120 0.009 0.000 0.301 82 V C -1.310 174.774 176.094 -0.016 0.000 1.059 82 V CA -1.004 61.286 62.300 -0.016 0.000 0.886 82 V CB 1.709 33.521 31.823 -0.018 0.000 1.007 82 V HN -0.128 nan 8.190 nan 0.000 0.426 83 N N 4.854 123.546 118.700 -0.014 0.000 2.475 83 N HA 0.402 5.148 4.740 0.009 0.000 0.267 83 N C -0.348 175.154 175.510 -0.013 0.000 1.169 83 N CA 0.233 53.275 53.050 -0.014 0.000 0.947 83 N CB 1.575 40.053 38.487 -0.014 0.000 1.061 83 N HN 0.794 nan 8.380 nan 0.000 0.466 84 V N -0.254 119.653 119.914 -0.013 0.000 2.876 84 V HA 0.560 4.685 4.120 0.009 0.000 0.312 84 V C -0.416 175.672 176.094 -0.010 0.000 1.085 84 V CA -1.062 61.230 62.300 -0.013 0.000 0.945 84 V CB 2.175 33.988 31.823 -0.016 0.000 1.017 84 V HN 0.264 nan 8.190 nan 0.000 0.428 85 I N 3.927 124.490 120.570 -0.011 0.000 2.297 85 I HA 0.582 4.758 4.170 0.009 0.000 0.291 85 I C 1.065 177.176 176.117 -0.010 0.000 1.033 85 I CA 0.308 61.602 61.300 -0.010 0.000 1.253 85 I CB 0.543 38.535 38.000 -0.013 0.000 1.396 85 I HN 0.988 nan 8.210 nan 0.000 0.476 86 G N 5.656 114.453 108.800 -0.005 0.000 2.547 86 G HA2 0.342 4.307 3.960 0.009 0.000 0.291 86 G HA3 0.342 4.307 3.960 0.009 0.000 0.291 86 G C 0.938 175.836 174.900 -0.004 0.000 1.211 86 G CA -0.546 44.551 45.100 -0.005 0.000 0.950 86 G HN 0.604 nan 8.290 nan 0.000 0.504 87 R N 0.186 120.684 120.500 -0.003 0.000 2.139 87 R HA -0.171 4.175 4.340 0.009 0.000 0.243 87 R C 2.395 178.696 176.300 0.002 0.000 1.145 87 R CA 1.507 57.606 56.100 -0.002 0.000 0.976 87 R CB -0.282 30.018 30.300 0.001 0.000 0.866 87 R HN 0.763 nan 8.270 nan 0.000 0.449 88 N N 1.359 120.063 118.700 0.007 0.000 2.192 88 N HA -0.208 4.537 4.740 0.009 0.000 0.188 88 N C 1.481 176.998 175.510 0.011 0.000 1.013 88 N CA 1.528 54.585 53.050 0.012 0.000 0.863 88 N CB -0.092 38.407 38.487 0.019 0.000 0.990 88 N HN 0.308 nan 8.380 nan 0.000 0.430 89 L N -0.165 121.062 121.223 0.006 0.000 2.537 89 L HA 0.224 4.570 4.340 0.009 0.000 0.224 89 L C 2.427 179.292 176.870 -0.009 0.000 1.065 89 L CA -0.089 54.753 54.840 0.003 0.000 0.860 89 L CB -0.036 42.025 42.059 0.004 0.000 1.086 89 L HN -0.025 nan 8.230 nan 0.000 0.482 90 L N 0.094 121.308 121.223 -0.015 0.000 2.127 90 L HA -0.203 4.142 4.340 0.009 0.000 0.211 90 L C 2.766 179.621 176.870 -0.024 0.000 1.089 90 L CA 1.900 56.724 54.840 -0.028 0.000 0.757 90 L CB -1.082 40.963 42.059 -0.024 0.000 0.899 90 L HN 0.465 nan 8.230 nan 0.000 0.434 91 T N -3.707 110.841 114.554 -0.010 0.000 2.788 91 T HA -0.196 4.159 4.350 0.009 0.000 0.268 91 T C 1.831 176.530 174.700 -0.001 0.000 1.044 91 T CA 0.767 62.864 62.100 -0.004 0.000 1.139 91 T CB -0.218 68.651 68.868 0.003 0.000 0.867 91 T HN 0.243 nan 8.240 nan 0.000 0.454 92 Q N 1.377 121.179 119.800 0.003 0.000 2.224 92 Q HA 0.105 4.451 4.340 0.009 0.000 0.203 92 Q C 2.388 178.401 176.000 0.022 0.000 0.970 92 Q CA 1.061 56.873 55.803 0.016 0.000 0.865 92 Q CB -0.472 28.279 28.738 0.021 0.000 0.922 92 Q HN 0.903 nan 8.270 nan 0.000 0.445 93 I N -4.137 116.423 120.570 -0.016 0.000 3.875 93 I HA 0.363 4.539 4.170 0.009 0.000 0.329 93 I C 0.750 176.830 176.117 -0.063 0.000 1.295 93 I CA 0.538 61.801 61.300 -0.061 0.000 1.129 93 I CB -0.141 37.712 38.000 -0.245 0.000 1.008 93 I HN 0.112 nan 8.210 nan 0.000 0.413 94 G N 1.659 110.445 108.800 -0.023 0.000 2.182 94 G HA2 -0.299 3.666 3.960 0.009 0.000 0.248 94 G HA3 -0.299 3.666 3.960 0.009 0.000 0.248 94 G C 0.166 175.048 174.900 -0.029 0.000 1.042 94 G CA 0.088 45.183 45.100 -0.010 0.000 0.775 94 G HN 0.609 nan 8.290 nan 0.000 0.501 95 C N 1.971 121.244 119.300 -0.044 0.000 2.514 95 C HA 0.834 5.299 4.460 0.009 0.000 0.392 95 C C 1.103 176.082 174.990 -0.018 0.000 1.294 95 C CA 0.736 59.729 59.018 -0.041 0.000 1.957 95 C CB -0.274 27.434 27.740 -0.054 0.000 2.541 95 C HN 1.074 nan 8.230 nan 0.000 0.569 96 T N 4.584 119.132 114.554 -0.010 0.000 2.906 96 T HA 0.580 4.936 4.350 0.009 0.000 0.295 96 T C -0.775 173.934 174.700 0.015 0.000 1.075 96 T CA -0.801 61.300 62.100 0.002 0.000 1.005 96 T CB 0.996 69.864 68.868 0.000 0.000 1.136 96 T HN 0.616 nan 8.240 nan 0.000 0.498 97 L N 2.003 123.247 121.223 0.034 0.000 2.326 97 L HA 0.533 4.878 4.340 0.009 0.000 0.278 97 L C -0.310 176.617 176.870 0.095 0.000 1.092 97 L CA -0.597 54.288 54.840 0.075 0.000 0.810 97 L CB 0.706 42.829 42.059 0.107 0.000 1.153 97 L HN 0.752 nan 8.230 nan 0.000 0.439 98 N N 3.244 122.024 118.700 0.133 0.000 2.397 98 N HA 0.683 5.428 4.740 0.009 0.000 0.291 98 N C -1.241 174.401 175.510 0.220 0.000 1.065 98 N CA -0.510 52.594 53.050 0.089 0.000 0.884 98 N CB 1.899 40.403 38.487 0.028 0.000 1.551 98 N HN 0.388 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.933 119.950 -0.029 0.000 2.286 99 F HA 0.000 4.532 4.527 0.008 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574