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 1ep7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGSVIVIDSK AAWDAQLAKG KEEHKPIVVD FTATWCGPCK MIAPLFETLS DATA SEQUENCE NDYAGKVIFL KVDVDAVAAV AEAAGITAMP TFHVYKDGVK ADDLVGASQD DATA SEQUENCE KLKALVAKHA AA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 G N -0.112 108.690 108.800 0.005 0.000 2.179 2 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.220 2 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.220 2 G C 1.049 175.951 174.900 0.003 0.000 0.990 2 G CA 0.998 46.102 45.100 0.007 0.000 0.646 2 G HN 0.899 nan 8.290 nan 0.000 0.517 3 S N -0.923 114.770 115.700 -0.012 0.000 2.407 3 S HA 0.462 4.931 4.470 -0.002 0.000 0.160 3 S C 1.016 175.616 174.600 0.001 0.000 1.066 3 S CA 0.645 58.815 58.200 -0.049 0.000 1.501 3 S CB -0.026 63.128 63.200 -0.077 0.000 0.675 3 S HN 0.587 nan 8.310 nan 0.000 0.421 4 V N 2.665 122.593 119.914 0.023 0.000 2.461 4 V HA 0.306 4.424 4.120 -0.002 0.000 0.275 4 V C -0.370 175.795 176.094 0.117 0.000 1.047 4 V CA -0.006 62.371 62.300 0.128 0.000 0.955 4 V CB 0.447 32.387 31.823 0.196 0.000 0.988 4 V HN 0.380 nan 8.190 nan 0.000 0.471 5 I N 5.357 126.009 120.570 0.136 0.000 2.304 5 I HA 0.260 4.429 4.170 -0.002 0.000 0.291 5 I C -0.146 176.023 176.117 0.087 0.000 1.018 5 I CA -0.471 60.883 61.300 0.090 0.000 1.260 5 I CB 1.569 39.613 38.000 0.073 0.000 1.390 5 I HN 0.292 nan 8.210 nan 0.000 0.475 6 V N 7.374 127.325 119.914 0.061 0.000 2.455 6 V HA 0.199 4.318 4.120 -0.002 0.000 0.273 6 V C 0.537 176.655 176.094 0.039 0.000 1.045 6 V CA -0.399 61.926 62.300 0.043 0.000 0.976 6 V CB 0.820 32.659 31.823 0.028 0.000 0.993 6 V HN 0.408 nan 8.190 nan 0.000 0.475 7 I N 5.814 126.408 120.570 0.040 0.000 2.371 7 I HA 0.236 4.405 4.170 -0.002 0.000 0.290 7 I C 0.863 176.999 176.117 0.031 0.000 1.028 7 I CA 0.108 61.445 61.300 0.062 0.000 1.345 7 I CB 1.374 39.447 38.000 0.122 0.000 1.407 7 I HN 0.792 nan 8.210 nan 0.000 0.501 8 D N 3.005 123.426 120.400 0.035 0.000 2.469 8 D HA 0.046 4.685 4.640 -0.002 0.000 0.213 8 D C 0.155 176.467 176.300 0.020 0.000 1.135 8 D CA 0.042 54.053 54.000 0.019 0.000 0.834 8 D CB 0.676 41.486 40.800 0.017 0.000 1.009 8 D HN 0.486 nan 8.370 nan 0.000 0.507 9 S N -1.623 114.100 115.700 0.038 0.000 2.615 9 S HA 0.273 4.742 4.470 -0.002 0.000 0.268 9 S C 0.378 175.022 174.600 0.074 0.000 1.146 9 S CA -0.807 57.415 58.200 0.037 0.000 0.818 9 S CB 2.321 65.542 63.200 0.035 0.000 1.111 9 S HN -0.156 nan 8.310 nan 0.000 0.465 10 K N 0.650 121.084 120.400 0.057 0.000 2.097 10 K HA 0.033 4.352 4.320 -0.002 0.000 0.206 10 K C 2.105 178.799 176.600 0.157 0.000 1.049 10 K CA 1.803 58.151 56.287 0.101 0.000 0.933 10 K CB -1.130 31.400 32.500 0.049 0.000 0.717 10 K HN 0.772 nan 8.250 nan 0.000 0.442 11 A N 0.936 123.813 122.820 0.095 0.000 1.902 11 A HA -0.090 4.228 4.320 -0.002 0.000 0.217 11 A C 2.385 180.016 177.584 0.079 0.000 1.181 11 A CA 2.135 54.217 52.037 0.074 0.000 0.623 11 A CB -0.700 18.328 19.000 0.045 0.000 0.818 11 A HN 0.387 nan 8.150 nan 0.000 0.443 12 A N -1.210 121.663 122.820 0.088 0.000 1.902 12 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 12 A C 2.113 179.763 177.584 0.110 0.000 1.181 12 A CA 1.327 53.410 52.037 0.076 0.000 0.623 12 A CB -0.980 18.064 19.000 0.074 0.000 0.818 12 A HN 0.861 nan 8.150 nan 0.000 0.443 13 W N 1.259 122.530 121.300 -0.048 0.000 2.317 13 W HA -0.230 4.429 4.660 -0.002 0.000 0.318 13 W C 1.120 177.591 176.519 -0.081 0.000 1.227 13 W CA 2.154 59.455 57.345 -0.073 0.000 1.269 13 W CB -0.308 29.115 29.460 -0.062 0.000 1.155 13 W HN 0.407 nan 8.180 nan 0.000 0.484 14 D N 0.408 120.841 120.400 0.055 0.000 2.144 14 D HA -0.134 4.504 4.640 -0.002 0.000 0.199 14 D C 2.317 178.538 176.300 -0.131 0.000 0.984 14 D CA 1.866 55.818 54.000 -0.080 0.000 0.834 14 D CB -0.733 40.087 40.800 0.034 0.000 0.955 14 D HN 0.206 nan 8.370 nan 0.000 0.465 15 A N 0.843 123.618 122.820 -0.075 0.000 1.930 15 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 15 A C 2.116 179.625 177.584 -0.125 0.000 1.175 15 A CA 1.146 53.138 52.037 -0.076 0.000 0.627 15 A CB -0.273 18.706 19.000 -0.035 0.000 0.815 15 A HN 0.058 nan 8.150 nan 0.000 0.443 16 Q N -0.184 119.514 119.800 -0.170 0.000 2.123 16 Q HA 0.005 4.344 4.340 -0.002 0.000 0.199 16 Q C 2.167 177.985 176.000 -0.302 0.000 0.966 16 Q CA 0.955 56.634 55.803 -0.207 0.000 0.845 16 Q CB -0.480 28.139 28.738 -0.198 0.000 0.907 16 Q HN 0.709 nan 8.270 nan 0.000 0.439 17 L N 0.066 121.011 121.223 -0.464 0.000 2.046 17 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 17 L C 2.380 179.092 176.870 -0.263 0.000 1.077 17 L CA 1.103 55.662 54.840 -0.468 0.000 0.747 17 L CB -0.678 40.999 42.059 -0.637 0.000 0.896 17 L HN 0.121 nan 8.230 nan 0.000 0.432 18 A N 0.071 122.766 122.820 -0.209 0.000 1.933 18 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 18 A C 2.418 179.926 177.584 -0.126 0.000 1.175 18 A CA 1.908 53.861 52.037 -0.140 0.000 0.628 18 A CB -0.442 18.496 19.000 -0.102 0.000 0.814 18 A HN 0.335 nan 8.150 nan 0.000 0.444 19 K N -0.536 119.790 120.400 -0.124 0.000 2.002 19 K HA -0.133 4.185 4.320 -0.002 0.000 0.209 19 K C 2.100 178.638 176.600 -0.102 0.000 1.048 19 K CA 1.584 57.815 56.287 -0.094 0.000 0.930 19 K CB -0.677 31.775 32.500 -0.080 0.000 0.714 19 K HN 0.363 nan 8.250 nan 0.000 0.438 20 G N 1.935 110.660 108.800 -0.125 0.000 2.469 20 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.220 20 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.220 20 G C 1.562 176.371 174.900 -0.151 0.000 1.136 20 G CA 0.874 45.905 45.100 -0.115 0.000 0.759 20 G HN 0.309 nan 8.290 nan 0.000 0.562 21 K N 0.370 120.662 120.400 -0.180 0.000 2.057 21 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 21 K C 2.317 178.684 176.600 -0.388 0.000 1.050 21 K CA 1.136 57.268 56.287 -0.258 0.000 0.935 21 K CB -0.144 32.248 32.500 -0.181 0.000 0.715 21 K HN 0.220 nan 8.250 nan 0.000 0.439 22 E N 0.784 120.855 120.200 -0.214 0.000 2.072 22 E HA -0.142 4.206 4.350 -0.002 0.000 0.190 22 E C 1.675 178.251 176.600 -0.039 0.000 0.982 22 E CA 1.095 57.419 56.400 -0.126 0.000 0.803 22 E CB 0.046 29.715 29.700 -0.052 0.000 0.755 22 E HN 0.470 nan 8.360 nan 0.000 0.453 23 E N -0.190 119.986 120.200 -0.040 0.000 2.478 23 E HA -0.026 4.323 4.350 -0.002 0.000 0.194 23 E C -0.413 176.273 176.600 0.144 0.000 1.045 23 E CA -0.046 56.391 56.400 0.062 0.000 0.868 23 E CB 0.031 29.748 29.700 0.028 0.000 0.885 23 E HN 0.310 nan 8.360 nan 0.000 0.505 24 H N 0.178 119.244 119.070 -0.006 0.000 2.748 24 H HA -0.132 4.423 4.556 -0.002 0.000 0.322 24 H C -0.508 174.821 175.328 0.002 0.000 1.208 24 H CA 0.818 56.865 56.048 -0.002 0.000 1.151 24 H CB -1.492 28.271 29.762 0.002 0.000 1.505 24 H HN 0.169 nan 8.280 nan 0.000 0.429 25 K N 1.197 121.619 120.400 0.037 0.000 2.371 25 K HA 0.381 4.700 4.320 -0.002 0.000 0.251 25 K C -2.352 174.243 176.600 -0.009 0.000 0.934 25 K CA -1.656 54.649 56.287 0.029 0.000 0.798 25 K CB 2.704 35.219 32.500 0.026 0.000 1.204 25 K HN -0.042 nan 8.250 nan 0.000 0.427 26 P HA 0.258 nan 4.420 nan 0.000 0.277 26 P C -0.743 176.500 177.300 -0.095 0.000 1.240 26 P CA -0.218 62.852 63.100 -0.049 0.000 0.798 26 P CB 0.967 32.644 31.700 -0.038 0.000 0.979 27 I N 1.398 121.915 120.570 -0.088 0.000 2.433 27 I HA 0.287 4.456 4.170 -0.002 0.000 0.292 27 I C -0.253 175.813 176.117 -0.086 0.000 1.001 27 I CA -1.084 60.158 61.300 -0.097 0.000 1.119 27 I CB 2.208 40.175 38.000 -0.055 0.000 1.289 27 I HN 0.000 nan 8.210 nan 0.000 0.438 28 V N 7.141 126.932 119.914 -0.205 0.000 2.409 28 V HA 0.406 4.524 4.120 -0.002 0.000 0.291 28 V C -0.172 176.032 176.094 0.184 0.000 1.020 28 V CA -0.634 61.616 62.300 -0.084 0.000 0.848 28 V CB 1.929 33.532 31.823 -0.366 0.000 0.990 28 V HN 0.375 nan 8.190 nan 0.000 0.430 29 V N 3.350 123.451 119.914 0.312 0.000 2.513 29 V HA 0.477 4.595 4.120 -0.002 0.000 0.299 29 V C -0.473 175.655 176.094 0.057 0.000 1.035 29 V CA -0.609 61.809 62.300 0.196 0.000 0.889 29 V CB 2.059 33.964 31.823 0.138 0.000 0.988 29 V HN 0.899 nan 8.190 nan 0.000 0.440 30 D N 3.157 123.385 120.400 -0.287 0.000 2.427 30 D HA 0.362 5.000 4.640 -0.002 0.000 0.226 30 D C -0.970 174.954 176.300 -0.628 0.000 1.076 30 D CA -0.361 53.260 54.000 -0.632 0.000 0.849 30 D CB 0.623 40.704 40.800 -1.198 0.000 1.052 30 D HN 0.251 nan 8.370 nan 0.000 0.515 31 F N 2.622 122.276 119.950 -0.494 0.000 2.390 31 F HA 0.340 4.865 4.527 -0.002 0.000 0.361 31 F C 1.183 176.716 175.800 -0.445 0.000 1.124 31 F CA -0.112 57.647 58.000 -0.402 0.000 1.149 31 F CB 1.616 40.379 39.000 -0.395 0.000 1.160 31 F HN 0.139 nan 8.300 nan 0.000 0.501 32 T N 2.167 116.572 114.554 -0.249 0.000 2.831 32 T HA 0.919 5.268 4.350 -0.002 0.000 0.287 32 T C -1.471 173.021 174.700 -0.347 0.000 1.070 32 T CA -0.611 61.298 62.100 -0.318 0.000 1.010 32 T CB 1.544 70.227 68.868 -0.308 0.000 1.264 32 T HN 0.713 nan 8.240 nan 0.000 0.532 33 A N 0.260 122.788 122.820 -0.487 0.000 2.574 33 A HA 0.584 4.903 4.320 -0.002 0.000 0.297 33 A C 1.001 178.249 177.584 -0.559 0.000 1.062 33 A CA 0.182 51.840 52.037 -0.632 0.000 0.686 33 A CB 0.756 18.998 19.000 -1.263 0.000 1.285 33 A HN 1.058 nan 8.150 nan 0.000 0.403 34 T N -1.389 112.959 114.554 -0.343 0.000 2.881 34 T HA -0.142 4.207 4.350 -0.002 0.000 0.270 34 T C 1.281 175.934 174.700 -0.079 0.000 1.068 34 T CA 1.965 63.976 62.100 -0.148 0.000 1.131 34 T CB -0.450 68.409 68.868 -0.015 0.000 0.871 34 T HN 1.004 nan 8.240 nan 0.000 0.479 35 W N 0.448 121.737 121.300 -0.019 0.000 3.139 35 W HA 0.415 5.074 4.660 -0.001 0.000 0.260 35 W C 0.566 177.076 176.519 -0.016 0.000 1.312 35 W CA -1.196 56.140 57.345 -0.015 0.000 1.606 35 W CB -1.208 28.242 29.460 -0.017 0.000 1.118 35 W HN 0.240 nan 8.180 nan 0.000 0.675 36 C N 3.975 123.104 119.300 -0.285 0.000 2.322 36 C HA 0.544 5.003 4.460 -0.002 0.000 0.343 36 C C 2.138 177.080 174.990 -0.080 0.000 1.190 36 C CA 0.549 59.434 59.018 -0.222 0.000 1.704 36 C CB -0.298 27.131 27.740 -0.519 0.000 2.293 36 C HN 0.478 nan 8.230 nan 0.000 0.523 37 G N 6.644 115.456 108.800 0.019 0.000 2.453 37 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.215 37 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.215 37 G C -0.639 174.263 174.900 0.002 0.000 1.201 37 G CA 0.982 46.094 45.100 0.020 0.000 0.784 37 G HN 0.623 nan 8.290 nan 0.000 0.545 38 P HA -0.022 nan 4.420 nan 0.000 0.218 38 P C 1.796 179.095 177.300 -0.003 0.000 1.148 38 P CA 0.895 64.002 63.100 0.013 0.000 0.822 38 P CB -0.106 31.607 31.700 0.022 0.000 0.784 39 C N -0.317 118.948 119.300 -0.058 0.000 2.429 39 C HA -0.086 4.373 4.460 -0.002 0.000 0.277 39 C C 2.452 177.412 174.990 -0.049 0.000 1.262 39 C CA 0.655 59.618 59.018 -0.091 0.000 1.733 39 C CB -1.259 26.360 27.740 -0.201 0.000 2.010 39 C HN 0.287 nan 8.230 nan 0.000 0.483 40 K N 0.342 120.716 120.400 -0.044 0.000 2.147 40 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 40 K C 1.977 178.585 176.600 0.014 0.000 1.049 40 K CA 1.277 57.554 56.287 -0.017 0.000 0.936 40 K CB -0.318 32.174 32.500 -0.013 0.000 0.722 40 K HN 0.549 nan 8.250 nan 0.000 0.446 41 M N 0.104 119.717 119.600 0.023 0.000 2.254 41 M HA -0.073 4.405 4.480 -0.002 0.000 0.265 41 M C 2.055 178.393 176.300 0.062 0.000 1.066 41 M CA 1.100 56.424 55.300 0.040 0.000 1.123 41 M CB 0.117 32.740 32.600 0.039 0.000 1.388 41 M HN 0.059 nan 8.290 nan 0.000 0.425 42 I N -0.583 120.037 120.570 0.084 0.000 3.603 42 I HA 0.025 4.194 4.170 -0.002 0.000 0.297 42 I C 2.098 178.315 176.117 0.167 0.000 1.269 42 I CA 0.255 61.636 61.300 0.135 0.000 1.361 42 I CB 0.031 38.153 38.000 0.204 0.000 1.063 42 I HN 0.155 nan 8.210 nan 0.000 0.448 43 A N 1.969 124.862 122.820 0.121 0.000 1.908 43 A HA -0.111 4.207 4.320 -0.002 0.000 0.218 43 A C -0.115 177.567 177.584 0.163 0.000 1.181 43 A CA 1.748 53.869 52.037 0.140 0.000 0.627 43 A CB -1.991 17.047 19.000 0.064 0.000 0.818 43 A HN 0.330 nan 8.150 nan 0.000 0.445 44 P HA -0.158 nan 4.420 nan 0.000 0.216 44 P C 1.640 178.992 177.300 0.086 0.000 1.150 44 P CA 1.004 64.151 63.100 0.080 0.000 0.843 44 P CB -0.068 31.663 31.700 0.053 0.000 0.787 45 L N -1.601 119.688 121.223 0.110 0.000 2.027 45 L HA -0.087 4.252 4.340 -0.002 0.000 0.206 45 L C 2.204 179.148 176.870 0.123 0.000 1.074 45 L CA 1.675 56.573 54.840 0.097 0.000 0.745 45 L CB -1.503 40.615 42.059 0.099 0.000 0.898 45 L HN -0.153 nan 8.230 nan 0.000 0.433 46 F N 0.780 120.763 119.950 0.055 0.000 2.154 46 F HA -0.246 4.280 4.527 -0.002 0.000 0.301 46 F C 2.331 178.115 175.800 -0.028 0.000 1.087 46 F CA 2.132 60.185 58.000 0.088 0.000 1.274 46 F CB -0.169 38.950 39.000 0.200 0.000 1.009 46 F HN 0.273 nan 8.300 nan 0.000 0.485 47 E N -1.011 119.229 120.200 0.067 0.000 2.072 47 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 47 E C 2.137 178.621 176.600 -0.193 0.000 0.985 47 E CA 1.717 58.067 56.400 -0.083 0.000 0.801 47 E CB -0.317 29.393 29.700 0.017 0.000 0.750 47 E HN 0.338 nan 8.360 nan 0.000 0.452 48 T N 1.664 116.151 114.554 -0.112 0.000 2.708 48 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 48 T C 1.941 176.538 174.700 -0.172 0.000 1.037 48 T CA 0.837 62.870 62.100 -0.111 0.000 1.146 48 T CB -0.237 68.603 68.868 -0.046 0.000 0.865 48 T HN 0.087 nan 8.240 nan 0.000 0.435 49 L N 1.585 122.697 121.223 -0.186 0.000 2.127 49 L HA -0.144 4.195 4.340 -0.002 0.000 0.211 49 L C 2.897 179.457 176.870 -0.516 0.000 1.089 49 L CA 1.495 56.250 54.840 -0.142 0.000 0.757 49 L CB -0.718 41.309 42.059 -0.053 0.000 0.899 49 L HN 0.416 nan 8.230 nan 0.000 0.434 50 S N -0.641 114.419 115.700 -1.066 0.000 2.402 50 S HA -0.122 4.347 4.470 -0.002 0.000 0.229 50 S C 1.710 175.979 174.600 -0.552 0.000 1.021 50 S CA 1.029 58.357 58.200 -1.452 0.000 0.974 50 S CB -0.304 62.171 63.200 -1.209 0.000 0.800 50 S HN 0.433 nan 8.310 nan 0.000 0.484 51 N N 2.122 120.618 118.700 -0.340 0.000 2.207 51 N HA 0.004 4.742 4.740 -0.002 0.000 0.182 51 N C 1.013 176.425 175.510 -0.163 0.000 1.020 51 N CA 1.356 54.291 53.050 -0.191 0.000 0.858 51 N CB -0.614 37.788 38.487 -0.142 0.000 0.991 51 N HN 0.430 nan 8.380 nan 0.000 0.427 52 D N -0.363 119.929 120.400 -0.180 0.000 2.219 52 D HA -0.094 4.545 4.640 -0.002 0.000 0.205 52 D C 0.629 176.696 176.300 -0.389 0.000 0.970 52 D CA 0.970 54.812 54.000 -0.263 0.000 0.851 52 D CB -0.092 40.538 40.800 -0.284 0.000 0.943 52 D HN 0.397 nan 8.370 nan 0.000 0.488 53 Y N -0.002 120.260 120.300 -0.065 0.000 2.584 53 Y HA 0.453 5.002 4.550 -0.002 0.000 0.254 53 Y C 0.675 176.619 175.900 0.073 0.000 1.177 53 Y CA -0.671 57.462 58.100 0.055 0.000 1.216 53 Y CB 0.099 38.688 38.460 0.214 0.000 1.172 53 Y HN -0.200 nan 8.280 nan 0.000 0.529 54 A N 0.434 123.302 122.820 0.081 0.000 2.587 54 A HA 0.343 4.662 4.320 -0.002 0.000 0.235 54 A C 1.706 179.338 177.584 0.080 0.000 1.044 54 A CA 1.308 53.384 52.037 0.066 0.000 0.754 54 A CB -0.691 18.304 19.000 -0.007 0.000 0.968 54 A HN 1.028 nan 8.150 nan 0.000 0.509 55 G N 1.926 110.781 108.800 0.091 0.000 2.284 55 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.247 55 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.247 55 G C 0.914 175.870 174.900 0.092 0.000 1.012 55 G CA 1.093 46.236 45.100 0.073 0.000 0.618 55 G HN 0.818 nan 8.290 nan 0.000 0.521 56 K N -0.760 119.724 120.400 0.141 0.000 2.329 56 K HA 0.579 4.898 4.320 -0.002 0.000 0.198 56 K C 0.572 177.253 176.600 0.136 0.000 1.085 56 K CA 0.979 57.355 56.287 0.148 0.000 0.961 56 K CB 1.048 33.675 32.500 0.212 0.000 0.971 56 K HN 0.372 nan 8.250 nan 0.000 0.502 57 V N 1.514 121.538 119.914 0.183 0.000 2.841 57 V HA 0.405 4.524 4.120 -0.002 0.000 0.310 57 V C -0.846 175.317 176.094 0.115 0.000 1.090 57 V CA -0.972 61.366 62.300 0.064 0.000 0.930 57 V CB 2.263 34.035 31.823 -0.084 0.000 1.014 57 V HN 0.046 nan 8.190 nan 0.000 0.425 58 I N 3.608 124.160 120.570 -0.031 0.000 2.353 58 I HA 0.433 4.602 4.170 -0.002 0.000 0.293 58 I C -1.074 175.001 176.117 -0.069 0.000 0.992 58 I CA -0.095 61.231 61.300 0.044 0.000 1.268 58 I CB 1.046 39.043 38.000 -0.004 0.000 1.387 58 I HN 0.405 nan 8.210 nan 0.000 0.478 59 F N 6.678 126.626 119.950 -0.003 0.000 2.427 59 F HA 0.558 5.083 4.527 -0.002 0.000 0.346 59 F C -0.077 175.809 175.800 0.144 0.000 1.120 59 F CA -0.473 57.551 58.000 0.040 0.000 1.033 59 F CB 1.131 40.027 39.000 -0.173 0.000 1.126 59 F HN 0.114 nan 8.300 nan 0.000 0.462 60 L N 3.158 124.587 121.223 0.344 0.000 2.341 60 L HA 0.613 4.951 4.340 -0.002 0.000 0.267 60 L C -0.570 176.424 176.870 0.207 0.000 1.009 60 L CA -1.095 53.879 54.840 0.223 0.000 0.819 60 L CB 2.460 44.575 42.059 0.095 0.000 1.323 60 L HN 0.479 nan 8.230 nan 0.000 0.425 61 K N 1.555 122.005 120.400 0.084 0.000 2.426 61 K HA 0.652 4.971 4.320 -0.002 0.000 0.254 61 K C -1.857 174.659 176.600 -0.141 0.000 0.936 61 K CA -0.496 55.752 56.287 -0.065 0.000 0.801 61 K CB 2.225 34.727 32.500 0.005 0.000 1.139 61 K HN 0.381 nan 8.250 nan 0.000 0.424 62 V N 3.855 123.588 119.914 -0.302 0.000 2.407 62 V HA 0.144 4.263 4.120 -0.002 0.000 0.291 62 V C -0.634 175.342 176.094 -0.198 0.000 1.018 62 V CA -0.902 61.233 62.300 -0.274 0.000 0.842 62 V CB 1.477 33.007 31.823 -0.488 0.000 0.996 62 V HN 0.801 nan 8.190 nan 0.000 0.426 63 D N 3.993 124.318 120.400 -0.125 0.000 2.352 63 D HA 0.104 4.743 4.640 -0.002 0.000 0.245 63 D C 1.291 177.550 176.300 -0.068 0.000 1.224 63 D CA -0.085 53.851 54.000 -0.107 0.000 0.879 63 D CB 1.974 42.727 40.800 -0.078 0.000 1.057 63 D HN 0.441 nan 8.370 nan 0.000 0.491 64 V N 2.160 122.039 119.914 -0.057 0.000 2.380 64 V HA -0.228 3.890 4.120 -0.002 0.000 0.251 64 V C 1.381 177.482 176.094 0.011 0.000 1.063 64 V CA 1.569 63.864 62.300 -0.009 0.000 1.055 64 V CB -0.262 31.558 31.823 -0.005 0.000 0.657 64 V HN 0.364 nan 8.190 nan 0.000 0.455 65 D N 1.144 121.565 120.400 0.035 0.000 2.149 65 D HA 0.033 4.671 4.640 -0.002 0.000 0.201 65 D C 2.263 178.581 176.300 0.029 0.000 0.972 65 D CA 1.757 55.799 54.000 0.071 0.000 0.835 65 D CB -0.157 40.730 40.800 0.144 0.000 0.966 65 D HN 0.627 nan 8.370 nan 0.000 0.476 66 A N 0.268 123.091 122.820 0.006 0.000 2.066 66 A HA 0.022 4.341 4.320 -0.002 0.000 0.218 66 A C 1.278 178.854 177.584 -0.014 0.000 1.157 66 A CA 0.615 52.651 52.037 -0.003 0.000 0.670 66 A CB 0.363 19.357 19.000 -0.011 0.000 0.804 66 A HN 0.111 nan 8.150 nan 0.000 0.453 67 V N -0.607 119.290 119.914 -0.028 0.000 2.468 67 V HA 0.372 4.490 4.120 -0.002 0.000 0.256 67 V C 1.288 177.346 176.094 -0.060 0.000 0.998 67 V CA -0.230 62.042 62.300 -0.047 0.000 1.114 67 V CB -0.203 31.578 31.823 -0.070 0.000 1.378 67 V HN 0.457 nan 8.190 nan 0.000 0.573 68 A N 1.919 124.716 122.820 -0.039 0.000 1.948 68 A HA -0.171 4.147 4.320 -0.002 0.000 0.220 68 A C 2.381 179.925 177.584 -0.067 0.000 1.177 68 A CA 2.500 54.512 52.037 -0.041 0.000 0.636 68 A CB -0.249 18.738 19.000 -0.022 0.000 0.815 68 A HN 0.995 nan 8.150 nan 0.000 0.449 69 A N -0.815 121.963 122.820 -0.070 0.000 1.908 69 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 69 A C 2.240 179.740 177.584 -0.139 0.000 1.181 69 A CA 1.959 53.948 52.037 -0.080 0.000 0.627 69 A CB -0.846 18.119 19.000 -0.059 0.000 0.818 69 A HN 0.447 nan 8.150 nan 0.000 0.445 70 V N -0.482 119.303 119.914 -0.215 0.000 2.379 70 V HA -0.144 3.974 4.120 -0.002 0.000 0.245 70 V C 3.023 178.937 176.094 -0.299 0.000 1.044 70 V CA 1.629 63.685 62.300 -0.407 0.000 1.036 70 V CB -1.113 30.314 31.823 -0.660 0.000 0.664 70 V HN 0.614 nan 8.190 nan 0.000 0.453 71 A N -0.104 122.604 122.820 -0.186 0.000 1.883 71 A HA -0.299 4.019 4.320 -0.002 0.000 0.217 71 A C 2.260 179.725 177.584 -0.198 0.000 1.186 71 A CA 2.216 54.141 52.037 -0.187 0.000 0.624 71 A CB -0.531 18.411 19.000 -0.097 0.000 0.822 71 A HN 0.619 nan 8.150 nan 0.000 0.444 72 E N -0.301 119.820 120.200 -0.131 0.000 2.051 72 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 72 E C 2.137 178.682 176.600 -0.091 0.000 0.991 72 E CA 1.120 57.462 56.400 -0.097 0.000 0.799 72 E CB -0.284 29.377 29.700 -0.064 0.000 0.748 72 E HN 0.527 nan 8.360 nan 0.000 0.449 73 A N 0.954 123.719 122.820 -0.091 0.000 1.933 73 A HA -0.068 4.250 4.320 -0.002 0.000 0.218 73 A C 2.316 179.887 177.584 -0.022 0.000 1.175 73 A CA 1.636 53.647 52.037 -0.043 0.000 0.628 73 A CB -0.655 18.328 19.000 -0.029 0.000 0.814 73 A HN 0.399 nan 8.150 nan 0.000 0.444 74 A N -1.494 121.271 122.820 -0.092 0.000 2.168 74 A HA 0.365 4.683 4.320 -0.002 0.000 0.215 74 A C 1.815 179.359 177.584 -0.068 0.000 1.152 74 A CA 1.287 53.294 52.037 -0.050 0.000 0.716 74 A CB -1.104 17.674 19.000 -0.370 0.000 0.794 74 A HN 1.962 nan 8.150 nan 0.000 0.465 75 G N -0.511 108.223 108.800 -0.109 0.000 2.225 75 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.264 75 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.264 75 G C -0.086 174.737 174.900 -0.127 0.000 1.060 75 G CA 0.126 45.176 45.100 -0.084 0.000 0.833 75 G HN 0.319 nan 8.290 nan 0.000 0.498 76 I N 1.069 121.501 120.570 -0.230 0.000 2.496 76 I HA 0.336 4.504 4.170 -0.002 0.000 0.285 76 I C 1.589 177.631 176.117 -0.125 0.000 1.080 76 I CA 1.154 62.302 61.300 -0.255 0.000 1.404 76 I CB 0.799 38.565 38.000 -0.389 0.000 1.403 76 I HN 0.444 nan 8.210 nan 0.000 0.539 77 T N 1.749 116.252 114.554 -0.085 0.000 3.048 77 T HA 0.442 4.790 4.350 -0.002 0.000 0.254 77 T C 0.387 175.086 174.700 -0.001 0.000 0.942 77 T CA 0.226 62.308 62.100 -0.031 0.000 0.931 77 T CB 0.471 69.327 68.868 -0.021 0.000 1.220 77 T HN 0.609 nan 8.240 nan 0.000 0.503 78 A N 1.045 123.852 122.820 -0.021 0.000 2.413 78 A HA 0.897 5.216 4.320 -0.002 0.000 0.307 78 A C -1.088 176.465 177.584 -0.052 0.000 1.087 78 A CA -0.859 51.177 52.037 -0.002 0.000 0.750 78 A CB 1.691 20.695 19.000 0.006 0.000 1.296 78 A HN 0.342 nan 8.150 nan 0.000 0.423 79 M N 2.597 122.165 119.600 -0.053 0.000 2.465 79 M HA 0.542 5.020 4.480 -0.002 0.000 0.316 79 M C -2.436 173.796 176.300 -0.114 0.000 1.121 79 M CA -1.806 53.407 55.300 -0.145 0.000 0.934 79 M CB 2.623 35.072 32.600 -0.252 0.000 1.692 79 M HN 0.556 nan 8.290 nan 0.000 0.444 80 P HA 0.436 nan 4.420 nan 0.000 0.282 80 P C -1.280 175.803 177.300 -0.362 0.000 1.259 80 P CA -0.449 62.453 63.100 -0.330 0.000 0.826 80 P CB 1.166 32.605 31.700 -0.434 0.000 1.064 81 T N 1.463 115.743 114.554 -0.457 0.000 2.861 81 T HA 0.573 4.921 4.350 -0.002 0.000 0.287 81 T C -0.846 173.600 174.700 -0.423 0.000 1.003 81 T CA -0.029 61.890 62.100 -0.301 0.000 0.977 81 T CB 0.351 69.095 68.868 -0.207 0.000 0.996 81 T HN 0.128 nan 8.240 nan 0.000 0.448 82 F N 1.944 121.980 119.950 0.143 0.000 2.482 82 F HA 0.489 5.014 4.527 -0.002 0.000 0.331 82 F C 0.742 176.740 175.800 0.331 0.000 1.115 82 F CA -0.805 57.308 58.000 0.188 0.000 0.955 82 F CB 1.424 40.513 39.000 0.147 0.000 1.136 82 F HN 0.545 nan 8.300 nan 0.000 0.452 83 H N 1.008 120.314 119.070 0.393 0.000 2.679 83 H HA 0.738 5.292 4.556 -0.002 0.000 0.367 83 H C -1.203 174.169 175.328 0.072 0.000 1.162 83 H CA -1.254 54.915 56.048 0.203 0.000 1.181 83 H CB 2.601 32.574 29.762 0.351 0.000 1.693 83 H HN 0.311 nan 8.280 nan 0.000 0.538 84 V N 2.988 122.840 119.914 -0.102 0.000 2.495 84 V HA 0.227 4.345 4.120 -0.002 0.000 0.298 84 V C -1.089 174.760 176.094 -0.408 0.000 1.031 84 V CA -0.671 61.488 62.300 -0.235 0.000 0.871 84 V CB 1.162 32.656 31.823 -0.548 0.000 0.988 84 V HN 0.595 nan 8.190 nan 0.000 0.432 85 Y N 3.012 123.247 120.300 -0.109 0.000 2.409 85 Y HA 0.686 5.234 4.550 -0.002 0.000 0.343 85 Y C 0.138 175.963 175.900 -0.124 0.000 0.973 85 Y CA -0.762 57.280 58.100 -0.097 0.000 1.064 85 Y CB 2.216 40.615 38.460 -0.101 0.000 1.207 85 Y HN 0.477 nan 8.280 nan 0.000 0.452 86 K N 2.072 122.484 120.400 0.019 0.000 2.513 86 K HA 0.252 4.571 4.320 -0.002 0.000 0.251 86 K C -1.280 175.318 176.600 -0.004 0.000 0.939 86 K CA -0.827 55.455 56.287 -0.009 0.000 0.793 86 K CB 1.716 34.206 32.500 -0.018 0.000 1.241 86 K HN 0.634 nan 8.250 nan 0.000 0.431 87 D N 1.807 122.185 120.400 -0.037 0.000 2.751 87 D HA -0.204 4.434 4.640 -0.002 0.000 0.233 87 D C 0.739 177.022 176.300 -0.028 0.000 1.149 87 D CA 1.922 55.890 54.000 -0.053 0.000 0.682 87 D CB -0.924 39.862 40.800 -0.025 0.000 1.068 87 D HN 1.091 nan 8.370 nan 0.000 0.429 88 G N -2.080 106.706 108.800 -0.022 0.000 2.179 88 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 88 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 88 G C 0.438 175.397 174.900 0.098 0.000 0.977 88 G CA 1.082 46.177 45.100 -0.008 0.000 0.641 88 G HN 1.249 nan 8.290 nan 0.000 0.533 89 V N -3.237 116.760 119.914 0.138 0.000 3.074 89 V HA 0.819 4.938 4.120 -0.002 0.000 0.314 89 V C 0.431 176.577 176.094 0.086 0.000 1.117 89 V CA -1.231 61.167 62.300 0.162 0.000 1.014 89 V CB 1.878 33.736 31.823 0.058 0.000 1.057 89 V HN 0.379 nan 8.190 nan 0.000 0.438 90 K N 1.204 121.564 120.400 -0.066 0.000 2.379 90 K HA 0.565 4.884 4.320 -0.002 0.000 0.284 90 K C 0.633 177.048 176.600 -0.309 0.000 1.044 90 K CA 0.523 56.511 56.287 -0.498 0.000 0.974 90 K CB 1.257 33.482 32.500 -0.458 0.000 0.962 90 K HN 1.024 nan 8.250 nan 0.000 0.474 91 A N 3.723 126.334 122.820 -0.350 0.000 2.287 91 A HA 0.161 4.480 4.320 -0.002 0.000 0.214 91 A C -0.224 177.255 177.584 -0.175 0.000 1.228 91 A CA 0.260 52.177 52.037 -0.200 0.000 0.939 91 A CB 0.423 19.330 19.000 -0.156 0.000 0.992 91 A HN 0.804 nan 8.150 nan 0.000 0.502 92 D N -1.064 119.182 120.400 -0.257 0.000 2.742 92 D HA 0.415 5.054 4.640 -0.002 0.000 0.262 92 D C -2.438 173.778 176.300 -0.141 0.000 1.240 92 D CA -0.058 53.861 54.000 -0.135 0.000 0.752 92 D CB 1.548 42.332 40.800 -0.026 0.000 1.290 92 D HN 0.179 nan 8.370 nan 0.000 0.420 93 D N 0.087 120.474 120.400 -0.021 0.000 2.615 93 D HA 0.637 5.275 4.640 -0.002 0.000 0.267 93 D C -1.542 174.850 176.300 0.153 0.000 1.236 93 D CA -0.646 53.412 54.000 0.096 0.000 0.839 93 D CB 1.273 42.119 40.800 0.077 0.000 1.380 93 D HN 0.312 nan 8.370 nan 0.000 0.433 94 L N -0.027 121.349 121.223 0.254 0.000 2.543 94 L HA 0.667 5.005 4.340 -0.002 0.000 0.265 94 L C -1.971 175.080 176.870 0.301 0.000 0.945 94 L CA -0.498 54.493 54.840 0.251 0.000 0.869 94 L CB 2.056 44.268 42.059 0.255 0.000 1.294 94 L HN 0.474 nan 8.230 nan 0.000 0.405 95 V N 4.454 124.485 119.914 0.196 0.000 2.540 95 V HA 1.031 5.150 4.120 -0.002 0.000 0.302 95 V C 0.426 176.603 176.094 0.138 0.000 1.035 95 V CA 0.208 62.591 62.300 0.138 0.000 0.873 95 V CB 1.008 32.875 31.823 0.073 0.000 0.992 95 V HN 1.214 nan 8.190 nan 0.000 0.428 96 G N 3.578 112.455 108.800 0.128 0.000 2.440 96 G HA2 0.389 4.347 3.960 -0.002 0.000 0.684 96 G HA3 0.389 4.347 3.960 -0.002 0.000 0.684 96 G C -0.252 174.768 174.900 0.200 0.000 1.309 96 G CA -0.194 44.980 45.100 0.122 0.000 0.931 96 G HN 1.517 nan 8.290 nan 0.000 0.612 97 A N 0.023 122.932 122.820 0.149 0.000 3.181 97 A HA 0.686 5.005 4.320 -0.002 0.000 0.293 97 A C 1.026 178.690 177.584 0.133 0.000 1.346 97 A CA 1.132 53.274 52.037 0.175 0.000 1.018 97 A CB -0.351 18.718 19.000 0.115 0.000 1.093 97 A HN 2.119 nan 8.150 nan 0.000 0.629 98 S N -0.077 115.698 115.700 0.125 0.000 2.405 98 S HA 0.143 4.612 4.470 -0.002 0.000 0.291 98 S C 1.033 175.662 174.600 0.048 0.000 1.137 98 S CA -0.350 57.895 58.200 0.075 0.000 1.061 98 S CB 0.289 63.527 63.200 0.064 0.000 1.001 98 S HN 0.658 nan 8.310 nan 0.000 0.507 99 Q N 2.859 122.685 119.800 0.044 0.000 2.084 99 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 99 Q C 1.842 177.849 176.000 0.011 0.000 0.978 99 Q CA 1.948 57.768 55.803 0.028 0.000 0.844 99 Q CB -0.129 28.632 28.738 0.038 0.000 0.898 99 Q HN 0.945 nan 8.270 nan 0.000 0.426 100 D N 0.529 120.939 120.400 0.017 0.000 2.178 100 D HA -0.197 4.442 4.640 -0.002 0.000 0.201 100 D C 1.399 177.702 176.300 0.005 0.000 0.980 100 D CA 1.003 55.011 54.000 0.014 0.000 0.842 100 D CB -0.059 40.751 40.800 0.018 0.000 0.948 100 D HN 0.167 nan 8.370 nan 0.000 0.472 101 K N -0.317 120.085 120.400 0.004 0.000 2.167 101 K HA -0.021 4.297 4.320 -0.002 0.000 0.203 101 K C 2.239 178.815 176.600 -0.039 0.000 1.052 101 K CA 0.104 56.390 56.287 -0.002 0.000 0.956 101 K CB 0.004 32.517 32.500 0.021 0.000 0.735 101 K HN 0.072 nan 8.250 nan 0.000 0.451 102 L N 2.135 123.304 121.223 -0.089 0.000 2.046 102 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 102 L C 1.776 178.582 176.870 -0.106 0.000 1.077 102 L CA 1.850 56.569 54.840 -0.201 0.000 0.747 102 L CB -0.241 41.631 42.059 -0.310 0.000 0.896 102 L HN -0.044 nan 8.230 nan 0.000 0.432 103 K N -0.542 119.832 120.400 -0.044 0.000 2.063 103 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 103 K C 2.094 178.689 176.600 -0.008 0.000 1.048 103 K CA 1.500 57.786 56.287 -0.001 0.000 0.928 103 K CB -0.447 32.070 32.500 0.029 0.000 0.713 103 K HN 0.480 nan 8.250 nan 0.000 0.442 104 A N 1.142 123.956 122.820 -0.011 0.000 1.930 104 A HA -0.139 4.179 4.320 -0.002 0.000 0.217 104 A C 2.102 179.670 177.584 -0.026 0.000 1.175 104 A CA 1.095 53.126 52.037 -0.011 0.000 0.627 104 A CB -0.508 18.489 19.000 -0.006 0.000 0.815 104 A HN 0.239 nan 8.150 nan 0.000 0.443 105 L N -0.016 121.194 121.223 -0.021 0.000 1.994 105 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 105 L C 2.421 179.302 176.870 0.018 0.000 1.071 105 L CA 2.067 56.920 54.840 0.022 0.000 0.745 105 L CB -0.504 41.565 42.059 0.018 0.000 0.892 105 L HN 0.165 nan 8.230 nan 0.000 0.431 106 V N 0.083 119.944 119.914 -0.088 0.000 2.295 106 V HA -0.300 3.819 4.120 -0.002 0.000 0.246 106 V C 2.798 178.720 176.094 -0.286 0.000 1.049 106 V CA 1.707 63.865 62.300 -0.236 0.000 1.024 106 V CB -1.502 30.103 31.823 -0.363 0.000 0.648 106 V HN 0.615 nan 8.190 nan 0.000 0.447 107 A N -0.066 122.642 122.820 -0.186 0.000 1.883 107 A HA -0.314 4.004 4.320 -0.002 0.000 0.217 107 A C 2.356 179.907 177.584 -0.055 0.000 1.186 107 A CA 2.427 54.436 52.037 -0.045 0.000 0.624 107 A CB -0.606 18.428 19.000 0.057 0.000 0.822 107 A HN 0.541 nan 8.150 nan 0.000 0.444 108 K N -1.216 119.126 120.400 -0.098 0.000 2.044 108 K HA -0.248 4.070 4.320 -0.002 0.000 0.210 108 K C 1.856 178.287 176.600 -0.282 0.000 1.049 108 K CA 1.875 58.046 56.287 -0.194 0.000 0.927 108 K CB -0.352 31.982 32.500 -0.276 0.000 0.713 108 K HN 0.695 nan 8.250 nan 0.000 0.443 109 H N -0.813 118.211 119.070 -0.076 0.000 2.535 109 H HA 0.076 4.631 4.556 -0.002 0.000 0.273 109 H C 1.857 177.148 175.328 -0.062 0.000 0.983 109 H CA 0.843 56.848 56.048 -0.072 0.000 1.238 109 H CB 0.237 29.943 29.762 -0.094 0.000 1.412 109 H HN 0.363 nan 8.280 nan 0.000 0.562 110 A N 1.196 124.019 122.820 0.004 0.000 2.019 110 A HA 0.038 4.357 4.320 -0.002 0.000 0.219 110 A C 2.176 179.800 177.584 0.067 0.000 1.164 110 A CA 1.146 53.211 52.037 0.048 0.000 0.644 110 A CB -0.289 18.777 19.000 0.111 0.000 0.805 110 A HN 0.402 nan 8.150 nan 0.000 0.449 111 A N -0.622 122.215 122.820 0.028 0.000 3.975 111 A HA 0.776 5.095 4.320 -0.002 0.000 0.169 111 A C 0.824 178.412 177.584 0.007 0.000 1.707 111 A CA 0.663 52.711 52.037 0.018 0.000 1.474 111 A CB -0.542 18.456 19.000 -0.003 0.000 1.327 111 A HN 1.533 nan 8.150 nan 0.000 0.500 112 A N 0.000 122.810 122.820 -0.016 0.000 2.254 112 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 112 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 112 A CB 0.000 19.001 19.000 0.002 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486