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 1ep8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGSVIVIDSK AAWDAQLAKG KEEHKPIVVA 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.884 174.900 -0.026 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 G N 0.092 108.857 108.800 -0.059 0.000 2.958 2 G HA2 0.460 4.420 3.960 -0.000 0.000 0.225 2 G HA3 0.460 4.420 3.960 -0.000 0.000 0.225 2 G C 0.524 175.366 174.900 -0.097 0.000 1.036 2 G CA 1.219 46.263 45.100 -0.094 0.000 0.880 2 G HN 1.604 nan 8.290 nan 0.000 0.557 3 S N -1.569 114.085 115.700 -0.077 0.000 4.712 3 S HA -0.096 4.374 4.470 -0.000 0.000 0.036 3 S C -0.667 173.924 174.600 -0.014 0.000 0.862 3 S CA -0.530 57.645 58.200 -0.041 0.000 0.894 3 S CB -1.631 61.542 63.200 -0.044 0.000 0.319 3 S HN 0.452 nan 8.310 nan 0.000 0.805 4 V N 2.381 122.302 119.914 0.012 0.000 2.427 4 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 4 V C 0.451 176.612 176.094 0.112 0.000 1.034 4 V CA -0.524 61.838 62.300 0.103 0.000 0.893 4 V CB 1.474 33.397 31.823 0.166 0.000 0.982 4 V HN 0.638 nan 8.190 nan 0.000 0.452 5 I N 5.250 125.901 120.570 0.135 0.000 2.325 5 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 5 I C -0.171 176.003 176.117 0.095 0.000 1.019 5 I CA -0.479 60.877 61.300 0.094 0.000 1.302 5 I CB 1.505 39.551 38.000 0.077 0.000 1.401 5 I HN 0.262 nan 8.210 nan 0.000 0.485 6 V N 7.300 127.255 119.914 0.067 0.000 2.432 6 V HA 0.236 4.356 4.120 -0.000 0.000 0.271 6 V C 0.459 176.582 176.094 0.049 0.000 1.046 6 V CA -0.441 61.889 62.300 0.051 0.000 0.945 6 V CB 1.154 32.997 31.823 0.034 0.000 0.992 6 V HN 0.416 nan 8.190 nan 0.000 0.471 7 I N 5.054 125.656 120.570 0.053 0.000 2.325 7 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 7 I C 0.805 176.948 176.117 0.044 0.000 1.019 7 I CA 0.064 61.410 61.300 0.077 0.000 1.302 7 I CB 1.253 39.340 38.000 0.146 0.000 1.401 7 I HN 0.893 nan 8.210 nan 0.000 0.485 8 D N 2.873 123.299 120.400 0.044 0.000 2.433 8 D HA 0.088 4.728 4.640 -0.000 0.000 0.211 8 D C 0.119 176.435 176.300 0.025 0.000 1.114 8 D CA -0.183 53.832 54.000 0.025 0.000 0.837 8 D CB 0.621 41.434 40.800 0.021 0.000 0.984 8 D HN 0.436 nan 8.370 nan 0.000 0.505 9 S N -1.687 114.040 115.700 0.045 0.000 2.587 9 S HA 0.282 4.751 4.470 -0.000 0.000 0.269 9 S C 0.278 174.927 174.600 0.081 0.000 1.154 9 S CA -0.910 57.315 58.200 0.042 0.000 0.824 9 S CB 1.749 64.972 63.200 0.039 0.000 1.118 9 S HN -0.043 nan 8.310 nan 0.000 0.462 10 K N 1.158 121.595 120.400 0.061 0.000 2.097 10 K HA 0.131 4.451 4.320 -0.000 0.000 0.206 10 K C 2.011 178.711 176.600 0.166 0.000 1.049 10 K CA 2.108 58.458 56.287 0.106 0.000 0.933 10 K CB -0.962 31.568 32.500 0.050 0.000 0.717 10 K HN 0.756 nan 8.250 nan 0.000 0.442 11 A N 0.676 123.556 122.820 0.100 0.000 1.902 11 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 11 A C 2.422 180.052 177.584 0.077 0.000 1.181 11 A CA 1.911 53.993 52.037 0.075 0.000 0.623 11 A CB -1.106 17.922 19.000 0.045 0.000 0.818 11 A HN 0.461 nan 8.150 nan 0.000 0.443 12 A N -1.220 121.653 122.820 0.088 0.000 1.898 12 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 12 A C 2.097 179.740 177.584 0.098 0.000 1.181 12 A CA 1.279 53.360 52.037 0.073 0.000 0.620 12 A CB -0.933 18.110 19.000 0.073 0.000 0.819 12 A HN 0.861 nan 8.150 nan 0.000 0.442 13 W N 1.341 122.614 121.300 -0.046 0.000 2.317 13 W HA -0.230 4.430 4.660 -0.000 0.000 0.318 13 W C 1.055 177.523 176.519 -0.086 0.000 1.227 13 W CA 2.199 59.501 57.345 -0.072 0.000 1.269 13 W CB -0.348 29.077 29.460 -0.059 0.000 1.155 13 W HN 0.406 nan 8.180 nan 0.000 0.484 14 D N 0.470 120.883 120.400 0.021 0.000 2.144 14 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 14 D C 2.340 178.555 176.300 -0.142 0.000 0.984 14 D CA 1.971 55.911 54.000 -0.099 0.000 0.834 14 D CB -0.823 39.991 40.800 0.023 0.000 0.955 14 D HN 0.201 nan 8.370 nan 0.000 0.465 15 A N 0.798 123.568 122.820 -0.083 0.000 1.930 15 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 15 A C 2.085 179.591 177.584 -0.130 0.000 1.175 15 A CA 1.154 53.142 52.037 -0.081 0.000 0.627 15 A CB -0.292 18.685 19.000 -0.039 0.000 0.815 15 A HN 0.061 nan 8.150 nan 0.000 0.443 16 Q N -0.244 119.452 119.800 -0.172 0.000 2.172 16 Q HA 0.037 4.377 4.340 -0.000 0.000 0.200 16 Q C 2.097 177.911 176.000 -0.310 0.000 0.964 16 Q CA 0.830 56.509 55.803 -0.207 0.000 0.855 16 Q CB -0.392 28.233 28.738 -0.189 0.000 0.918 16 Q HN 0.714 nan 8.270 nan 0.000 0.444 17 L N -0.117 120.831 121.223 -0.458 0.000 2.109 17 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 17 L C 2.334 179.039 176.870 -0.274 0.000 1.086 17 L CA 0.971 55.526 54.840 -0.474 0.000 0.760 17 L CB -0.602 41.068 42.059 -0.649 0.000 0.910 17 L HN 0.098 nan 8.230 nan 0.000 0.437 18 A N 0.434 123.125 122.820 -0.214 0.000 1.930 18 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 18 A C 2.381 179.885 177.584 -0.134 0.000 1.175 18 A CA 1.811 53.759 52.037 -0.147 0.000 0.627 18 A CB -0.374 18.562 19.000 -0.107 0.000 0.815 18 A HN 0.342 nan 8.150 nan 0.000 0.443 19 K N -0.371 119.952 120.400 -0.129 0.000 2.032 19 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 19 K C 2.012 178.543 176.600 -0.115 0.000 1.048 19 K CA 1.694 57.920 56.287 -0.100 0.000 0.927 19 K CB -0.676 31.775 32.500 -0.082 0.000 0.712 19 K HN 0.325 nan 8.250 nan 0.000 0.441 20 G N 1.447 110.164 108.800 -0.139 0.000 2.440 20 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 20 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 20 G C 1.501 176.296 174.900 -0.175 0.000 1.154 20 G CA 1.070 46.089 45.100 -0.134 0.000 0.767 20 G HN 0.380 nan 8.290 nan 0.000 0.552 21 K N 0.220 120.502 120.400 -0.196 0.000 2.103 21 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 21 K C 2.295 178.646 176.600 -0.415 0.000 1.052 21 K CA 1.138 57.265 56.287 -0.267 0.000 0.945 21 K CB -0.077 32.314 32.500 -0.182 0.000 0.722 21 K HN 0.181 nan 8.250 nan 0.000 0.443 22 E N 0.906 120.960 120.200 -0.243 0.000 2.072 22 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 22 E C 1.603 178.149 176.600 -0.091 0.000 0.982 22 E CA 1.160 57.464 56.400 -0.159 0.000 0.803 22 E CB 0.057 29.717 29.700 -0.068 0.000 0.755 22 E HN 0.470 nan 8.360 nan 0.000 0.453 23 E N -0.096 120.056 120.200 -0.080 0.000 2.478 23 E HA -0.027 4.322 4.350 -0.000 0.000 0.194 23 E C -0.464 176.203 176.600 0.112 0.000 1.045 23 E CA -0.054 56.370 56.400 0.040 0.000 0.868 23 E CB 0.010 29.718 29.700 0.013 0.000 0.885 23 E HN 0.317 nan 8.360 nan 0.000 0.505 24 H N 0.245 119.309 119.070 -0.010 0.000 2.748 24 H HA -0.139 4.417 4.556 -0.000 0.000 0.322 24 H C -0.523 174.804 175.328 -0.003 0.000 1.208 24 H CA 0.805 56.850 56.048 -0.006 0.000 1.151 24 H CB -1.541 28.221 29.762 -0.001 0.000 1.505 24 H HN 0.170 nan 8.280 nan 0.000 0.429 25 K N 1.260 121.670 120.400 0.018 0.000 2.422 25 K HA 0.370 4.690 4.320 -0.000 0.000 0.251 25 K C -2.343 174.242 176.600 -0.025 0.000 0.933 25 K CA -1.670 54.626 56.287 0.015 0.000 0.798 25 K CB 2.686 35.192 32.500 0.010 0.000 1.238 25 K HN -0.041 nan 8.250 nan 0.000 0.428 26 P HA 0.230 nan 4.420 nan 0.000 0.274 26 P C -0.709 176.523 177.300 -0.113 0.000 1.237 26 P CA -0.183 62.879 63.100 -0.063 0.000 0.793 26 P CB 0.893 32.560 31.700 -0.056 0.000 0.977 27 I N 0.709 121.217 120.570 -0.104 0.000 2.474 27 I HA 0.313 4.483 4.170 -0.000 0.000 0.294 27 I C -0.317 175.730 176.117 -0.117 0.000 1.005 27 I CA -1.083 60.147 61.300 -0.118 0.000 1.113 27 I CB 2.273 40.239 38.000 -0.057 0.000 1.289 27 I HN -0.013 nan 8.210 nan 0.000 0.436 28 V N 6.808 126.583 119.914 -0.231 0.000 2.448 28 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 28 V C -0.307 175.894 176.094 0.178 0.000 1.025 28 V CA -0.623 61.614 62.300 -0.103 0.000 0.859 28 V CB 2.026 33.611 31.823 -0.395 0.000 0.988 28 V HN 0.376 nan 8.190 nan 0.000 0.431 29 V N 3.677 123.770 119.914 0.298 0.000 2.555 29 V HA 0.820 4.940 4.120 -0.000 0.000 0.302 29 V C 0.272 176.396 176.094 0.050 0.000 1.038 29 V CA -0.659 61.753 62.300 0.187 0.000 0.887 29 V CB 1.875 33.764 31.823 0.110 0.000 0.991 29 V HN 0.948 nan 8.190 nan 0.000 0.434 30 A N 4.328 126.988 122.820 -0.267 0.000 2.271 30 A HA 0.832 5.152 4.320 -0.000 0.000 0.317 30 A C -0.995 176.206 177.584 -0.639 0.000 1.245 30 A CA -0.298 51.381 52.037 -0.597 0.000 0.857 30 A CB 0.202 18.568 19.000 -1.057 0.000 1.175 30 A HN 0.626 nan 8.150 nan 0.000 0.512 31 F N 1.828 121.486 119.950 -0.487 0.000 2.391 31 F HA 0.569 5.096 4.527 -0.000 0.000 0.359 31 F C 0.972 176.505 175.800 -0.444 0.000 1.122 31 F CA 0.244 58.009 58.000 -0.392 0.000 1.120 31 F CB 2.132 40.903 39.000 -0.381 0.000 1.142 31 F HN 0.562 nan 8.300 nan 0.000 0.483 32 T N 2.072 116.479 114.554 -0.244 0.000 2.864 32 T HA 0.914 5.264 4.350 -0.000 0.000 0.289 32 T C -1.498 172.980 174.700 -0.371 0.000 1.082 32 T CA -0.653 61.256 62.100 -0.318 0.000 1.009 32 T CB 1.563 70.253 68.868 -0.296 0.000 1.234 32 T HN 0.747 nan 8.240 nan 0.000 0.526 33 A N 0.505 123.007 122.820 -0.529 0.000 2.547 33 A HA 0.580 4.900 4.320 -0.000 0.000 0.297 33 A C 1.052 178.252 177.584 -0.640 0.000 1.056 33 A CA 0.156 51.744 52.037 -0.747 0.000 0.688 33 A CB 0.895 18.959 19.000 -1.560 0.000 1.282 33 A HN 1.072 nan 8.150 nan 0.000 0.400 34 T N -1.108 113.190 114.554 -0.427 0.000 2.803 34 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 34 T C 1.252 175.874 174.700 -0.130 0.000 1.052 34 T CA 2.037 64.017 62.100 -0.200 0.000 1.136 34 T CB -0.472 68.361 68.868 -0.058 0.000 0.864 34 T HN 1.011 nan 8.240 nan 0.000 0.467 35 W N 0.309 121.598 121.300 -0.018 0.000 3.256 35 W HA 0.430 5.090 4.660 -0.000 0.000 0.269 35 W C 0.539 177.048 176.519 -0.016 0.000 1.310 35 W CA -1.232 56.104 57.345 -0.016 0.000 1.673 35 W CB -1.202 28.248 29.460 -0.017 0.000 1.115 35 W HN 0.237 nan 8.180 nan 0.000 0.686 36 C N 3.921 123.069 119.300 -0.254 0.000 2.322 36 C HA 0.524 4.984 4.460 -0.000 0.000 0.343 36 C C 2.173 177.135 174.990 -0.047 0.000 1.190 36 C CA 0.559 59.481 59.018 -0.160 0.000 1.704 36 C CB -0.305 27.149 27.740 -0.475 0.000 2.293 36 C HN 0.501 nan 8.230 nan 0.000 0.523 37 G N 6.719 115.548 108.800 0.049 0.000 2.514 37 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 37 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 37 G C -0.679 174.231 174.900 0.018 0.000 1.198 37 G CA 1.124 46.247 45.100 0.039 0.000 0.780 37 G HN 0.638 nan 8.290 nan 0.000 0.565 38 P HA 0.038 nan 4.420 nan 0.000 0.223 38 P C 1.750 179.056 177.300 0.011 0.000 1.151 38 P CA 0.693 63.808 63.100 0.026 0.000 0.787 38 P CB -0.058 31.664 31.700 0.037 0.000 0.788 39 C N -0.107 119.168 119.300 -0.041 0.000 2.432 39 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 39 C C 2.413 177.382 174.990 -0.036 0.000 1.249 39 C CA 0.787 59.759 59.018 -0.076 0.000 1.725 39 C CB -1.292 26.338 27.740 -0.183 0.000 2.028 39 C HN 0.302 nan 8.230 nan 0.000 0.477 40 K N 0.228 120.607 120.400 -0.034 0.000 2.057 40 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 40 K C 2.021 178.632 176.600 0.018 0.000 1.049 40 K CA 1.358 57.638 56.287 -0.011 0.000 0.931 40 K CB -0.363 32.133 32.500 -0.008 0.000 0.714 40 K HN 0.302 nan 8.250 nan 0.000 0.440 41 M N 1.207 120.823 119.600 0.026 0.000 2.108 41 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 41 M C 1.894 178.231 176.300 0.061 0.000 1.066 41 M CA 1.385 56.710 55.300 0.041 0.000 1.107 41 M CB -0.224 32.401 32.600 0.043 0.000 1.356 41 M HN 0.140 nan 8.290 nan 0.000 0.406 42 I N -0.465 120.154 120.570 0.082 0.000 3.226 42 I HA 0.042 4.212 4.170 -0.000 0.000 0.277 42 I C 1.986 178.192 176.117 0.149 0.000 1.243 42 I CA 0.762 62.139 61.300 0.128 0.000 1.459 42 I CB -0.283 37.839 38.000 0.202 0.000 1.093 42 I HN 0.266 nan 8.210 nan 0.000 0.453 43 A N 1.759 124.644 122.820 0.109 0.000 1.948 43 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 43 A C -0.124 177.548 177.584 0.146 0.000 1.177 43 A CA 1.938 54.048 52.037 0.122 0.000 0.636 43 A CB -2.007 17.026 19.000 0.054 0.000 0.815 43 A HN 0.344 nan 8.150 nan 0.000 0.449 44 P HA -0.109 nan 4.420 nan 0.000 0.217 44 P C 1.661 179.010 177.300 0.083 0.000 1.150 44 P CA 0.801 63.946 63.100 0.076 0.000 0.832 44 P CB -0.069 31.661 31.700 0.049 0.000 0.787 45 L N -1.271 120.013 121.223 0.102 0.000 2.017 45 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 45 L C 2.182 179.123 176.870 0.119 0.000 1.073 45 L CA 1.782 56.676 54.840 0.090 0.000 0.745 45 L CB -1.556 40.558 42.059 0.091 0.000 0.894 45 L HN -0.140 nan 8.230 nan 0.000 0.432 46 F N 0.704 120.670 119.950 0.026 0.000 2.126 46 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 46 F C 2.402 178.154 175.800 -0.079 0.000 1.096 46 F CA 2.125 60.149 58.000 0.040 0.000 1.255 46 F CB -0.228 38.869 39.000 0.162 0.000 0.997 46 F HN 0.261 nan 8.300 nan 0.000 0.479 47 E N -0.860 119.385 120.200 0.074 0.000 2.077 47 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 47 E C 2.135 178.620 176.600 -0.191 0.000 0.989 47 E CA 1.790 58.140 56.400 -0.085 0.000 0.800 47 E CB -0.241 29.468 29.700 0.015 0.000 0.746 47 E HN 0.360 nan 8.360 nan 0.000 0.452 48 T N 1.330 115.817 114.554 -0.112 0.000 2.746 48 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 48 T C 1.900 176.497 174.700 -0.172 0.000 1.039 48 T CA 0.743 62.777 62.100 -0.111 0.000 1.142 48 T CB -0.171 68.669 68.868 -0.047 0.000 0.866 48 T HN 0.098 nan 8.240 nan 0.000 0.444 49 L N 1.595 122.701 121.223 -0.196 0.000 2.127 49 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 49 L C 2.856 179.415 176.870 -0.517 0.000 1.089 49 L CA 1.415 56.157 54.840 -0.164 0.000 0.757 49 L CB -0.647 41.358 42.059 -0.091 0.000 0.899 49 L HN 0.402 nan 8.230 nan 0.000 0.434 50 S N -1.004 114.058 115.700 -1.064 0.000 2.428 50 S HA -0.129 4.341 4.470 -0.000 0.000 0.230 50 S C 1.741 176.025 174.600 -0.525 0.000 1.014 50 S CA 0.842 58.161 58.200 -1.469 0.000 0.957 50 S CB -0.312 62.081 63.200 -1.344 0.000 0.784 50 S HN 0.432 nan 8.310 nan 0.000 0.499 51 N N 2.023 120.528 118.700 -0.325 0.000 2.135 51 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 51 N C 0.967 176.394 175.510 -0.139 0.000 1.027 51 N CA 1.535 54.480 53.050 -0.176 0.000 0.849 51 N CB -0.530 37.876 38.487 -0.136 0.000 1.002 51 N HN 0.420 nan 8.380 nan 0.000 0.425 52 D N -0.251 120.057 120.400 -0.152 0.000 2.265 52 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 52 D C 0.634 176.702 176.300 -0.387 0.000 0.977 52 D CA 1.092 54.947 54.000 -0.242 0.000 0.871 52 D CB -0.130 40.519 40.800 -0.252 0.000 0.925 52 D HN 0.421 nan 8.370 nan 0.000 0.485 53 Y N -0.162 120.120 120.300 -0.030 0.000 2.612 53 Y HA 0.450 4.999 4.550 -0.000 0.000 0.250 53 Y C 0.673 176.626 175.900 0.089 0.000 1.175 53 Y CA -0.664 57.481 58.100 0.076 0.000 1.205 53 Y CB 0.113 38.705 38.460 0.221 0.000 1.201 53 Y HN -0.198 nan 8.280 nan 0.000 0.532 54 A N 0.539 123.419 122.820 0.100 0.000 2.584 54 A HA 0.321 4.641 4.320 -0.000 0.000 0.239 54 A C 1.703 179.337 177.584 0.083 0.000 1.043 54 A CA 1.396 53.477 52.037 0.073 0.000 0.756 54 A CB -0.756 18.244 19.000 -0.001 0.000 0.963 54 A HN 1.048 nan 8.150 nan 0.000 0.511 55 G N 2.122 110.979 108.800 0.095 0.000 2.284 55 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.247 55 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.247 55 G C 0.971 175.926 174.900 0.091 0.000 1.012 55 G CA 1.039 46.184 45.100 0.074 0.000 0.618 55 G HN 0.810 nan 8.290 nan 0.000 0.521 56 K N -0.810 119.674 120.400 0.140 0.000 2.313 56 K HA 0.565 4.885 4.320 -0.000 0.000 0.197 56 K C 0.497 177.171 176.600 0.123 0.000 1.061 56 K CA 0.933 57.306 56.287 0.145 0.000 0.980 56 K CB 1.132 33.761 32.500 0.214 0.000 0.888 56 K HN 0.296 nan 8.250 nan 0.000 0.502 57 V N 1.389 121.396 119.914 0.155 0.000 2.925 57 V HA 0.381 4.501 4.120 -0.000 0.000 0.311 57 V C -0.902 175.212 176.094 0.032 0.000 1.104 57 V CA -0.991 61.310 62.300 0.002 0.000 0.954 57 V CB 2.250 33.972 31.823 -0.168 0.000 1.022 57 V HN 0.040 nan 8.190 nan 0.000 0.427 58 I N 3.301 123.814 120.570 -0.094 0.000 2.385 58 I HA 0.469 4.639 4.170 -0.000 0.000 0.294 58 I C -1.102 174.933 176.117 -0.137 0.000 0.988 58 I CA -0.110 61.190 61.300 -0.001 0.000 1.265 58 I CB 1.181 39.165 38.000 -0.027 0.000 1.388 58 I HN 0.396 nan 8.210 nan 0.000 0.480 59 F N 6.286 126.225 119.950 -0.019 0.000 2.467 59 F HA 0.593 5.120 4.527 -0.000 0.000 0.336 59 F C -0.258 175.613 175.800 0.118 0.000 1.123 59 F CA -0.505 57.502 58.000 0.011 0.000 0.964 59 F CB 1.293 40.169 39.000 -0.207 0.000 1.136 59 F HN 0.077 nan 8.300 nan 0.000 0.447 60 L N 2.914 124.348 121.223 0.351 0.000 2.341 60 L HA 0.634 4.974 4.340 -0.000 0.000 0.267 60 L C -0.696 176.318 176.870 0.240 0.000 1.009 60 L CA -1.095 53.889 54.840 0.239 0.000 0.819 60 L CB 2.515 44.644 42.059 0.116 0.000 1.323 60 L HN 0.487 nan 8.230 nan 0.000 0.425 61 K N 1.348 121.818 120.400 0.117 0.000 2.397 61 K HA 0.696 5.016 4.320 -0.000 0.000 0.253 61 K C -1.839 174.702 176.600 -0.100 0.000 0.932 61 K CA -0.522 55.749 56.287 -0.027 0.000 0.795 61 K CB 2.317 34.837 32.500 0.033 0.000 1.159 61 K HN 0.391 nan 8.250 nan 0.000 0.424 62 V N 3.754 123.521 119.914 -0.245 0.000 2.443 62 V HA 0.164 4.284 4.120 -0.000 0.000 0.293 62 V C -0.760 175.240 176.094 -0.158 0.000 1.021 62 V CA -0.908 61.266 62.300 -0.211 0.000 0.848 62 V CB 1.493 33.092 31.823 -0.373 0.000 0.998 62 V HN 0.813 nan 8.190 nan 0.000 0.424 63 D N 3.969 124.305 120.400 -0.107 0.000 2.339 63 D HA 0.131 4.771 4.640 -0.000 0.000 0.241 63 D C 1.218 177.472 176.300 -0.076 0.000 1.183 63 D CA -0.183 53.750 54.000 -0.112 0.000 0.859 63 D CB 2.083 42.829 40.800 -0.090 0.000 1.067 63 D HN 0.431 nan 8.370 nan 0.000 0.484 64 V N 2.017 121.886 119.914 -0.075 0.000 2.469 64 V HA -0.186 3.934 4.120 -0.000 0.000 0.251 64 V C 1.346 177.438 176.094 -0.003 0.000 1.064 64 V CA 1.435 63.717 62.300 -0.029 0.000 1.066 64 V CB -0.241 31.566 31.823 -0.027 0.000 0.667 64 V HN 0.359 nan 8.190 nan 0.000 0.461 65 D N 1.461 121.870 120.400 0.016 0.000 2.103 65 D HA -0.004 4.636 4.640 -0.000 0.000 0.199 65 D C 2.349 178.662 176.300 0.022 0.000 0.978 65 D CA 1.868 55.907 54.000 0.064 0.000 0.829 65 D CB -0.322 40.558 40.800 0.134 0.000 0.981 65 D HN 0.597 nan 8.370 nan 0.000 0.464 66 A N 0.461 123.280 122.820 -0.001 0.000 2.019 66 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 66 A C 1.387 178.962 177.584 -0.016 0.000 1.164 66 A CA 0.896 52.929 52.037 -0.007 0.000 0.644 66 A CB 0.137 19.128 19.000 -0.015 0.000 0.805 66 A HN 0.146 nan 8.150 nan 0.000 0.449 67 V N -0.911 118.984 119.914 -0.030 0.000 2.468 67 V HA 0.401 4.521 4.120 -0.000 0.000 0.256 67 V C 1.295 177.349 176.094 -0.066 0.000 0.998 67 V CA -0.266 62.005 62.300 -0.048 0.000 1.114 67 V CB -0.239 31.545 31.823 -0.066 0.000 1.378 67 V HN 0.482 nan 8.190 nan 0.000 0.573 68 A N 2.078 124.871 122.820 -0.044 0.000 1.927 68 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 68 A C 2.401 179.939 177.584 -0.076 0.000 1.185 68 A CA 2.562 54.571 52.037 -0.047 0.000 0.639 68 A CB -0.341 18.644 19.000 -0.025 0.000 0.820 68 A HN 1.006 nan 8.150 nan 0.000 0.451 69 A N -0.840 121.935 122.820 -0.075 0.000 1.917 69 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 69 A C 2.272 179.767 177.584 -0.149 0.000 1.182 69 A CA 2.027 54.013 52.037 -0.086 0.000 0.633 69 A CB -0.951 18.012 19.000 -0.063 0.000 0.819 69 A HN 0.453 nan 8.150 nan 0.000 0.448 70 V N -0.410 119.369 119.914 -0.224 0.000 2.307 70 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 70 V C 3.068 178.962 176.094 -0.333 0.000 1.045 70 V CA 1.832 63.876 62.300 -0.428 0.000 1.024 70 V CB -1.213 30.234 31.823 -0.627 0.000 0.651 70 V HN 0.629 nan 8.190 nan 0.000 0.449 71 A N -0.378 122.312 122.820 -0.218 0.000 1.883 71 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 71 A C 2.259 179.711 177.584 -0.221 0.000 1.186 71 A CA 2.288 54.193 52.037 -0.220 0.000 0.624 71 A CB -0.554 18.372 19.000 -0.124 0.000 0.822 71 A HN 0.637 nan 8.150 nan 0.000 0.444 72 E N -0.358 119.753 120.200 -0.148 0.000 2.031 72 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 72 E C 2.179 178.720 176.600 -0.099 0.000 0.994 72 E CA 1.087 57.423 56.400 -0.107 0.000 0.800 72 E CB -0.288 29.369 29.700 -0.072 0.000 0.752 72 E HN 0.524 nan 8.360 nan 0.000 0.447 73 A N 0.953 123.714 122.820 -0.098 0.000 1.972 73 A HA -0.093 4.226 4.320 -0.000 0.000 0.219 73 A C 2.285 179.855 177.584 -0.025 0.000 1.169 73 A CA 1.678 53.687 52.037 -0.047 0.000 0.635 73 A CB -0.644 18.336 19.000 -0.033 0.000 0.810 73 A HN 0.397 nan 8.150 nan 0.000 0.446 74 A N -1.444 121.319 122.820 -0.095 0.000 2.209 74 A HA 0.368 4.688 4.320 -0.000 0.000 0.212 74 A C 1.847 179.389 177.584 -0.070 0.000 1.158 74 A CA 1.241 53.252 52.037 -0.044 0.000 0.742 74 A CB -1.163 17.629 19.000 -0.347 0.000 0.790 74 A HN 1.922 nan 8.150 nan 0.000 0.472 75 G N -0.121 108.616 108.800 -0.105 0.000 2.249 75 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.273 75 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.273 75 G C 0.232 175.054 174.900 -0.131 0.000 1.036 75 G CA 0.452 45.501 45.100 -0.086 0.000 0.824 75 G HN 1.457 nan 8.290 nan 0.000 0.504 76 I N -0.645 119.775 120.570 -0.249 0.000 2.575 76 I HA 0.695 4.865 4.170 -0.000 0.000 0.285 76 I C 1.169 177.206 176.117 -0.132 0.000 1.085 76 I CA 0.594 61.740 61.300 -0.257 0.000 1.403 76 I CB 1.485 39.196 38.000 -0.481 0.000 1.409 76 I HN 0.287 nan 8.210 nan 0.000 0.557 77 T N 2.708 117.211 114.554 -0.084 0.000 3.010 77 T HA 0.544 4.894 4.350 -0.000 0.000 0.253 77 T C 0.427 175.124 174.700 -0.005 0.000 0.939 77 T CA 0.337 62.416 62.100 -0.035 0.000 0.910 77 T CB -0.001 68.853 68.868 -0.024 0.000 1.226 77 T HN 0.859 nan 8.240 nan 0.000 0.508 78 A N 0.982 123.792 122.820 -0.018 0.000 2.380 78 A HA 0.903 5.223 4.320 -0.000 0.000 0.315 78 A C -0.966 176.599 177.584 -0.032 0.000 1.101 78 A CA -0.941 51.099 52.037 0.005 0.000 0.771 78 A CB 1.713 20.721 19.000 0.012 0.000 1.287 78 A HN 0.435 nan 8.150 nan 0.000 0.436 79 M N 2.222 121.809 119.600 -0.022 0.000 2.457 79 M HA 0.533 5.013 4.480 -0.000 0.000 0.300 79 M C -2.495 173.756 176.300 -0.080 0.000 1.141 79 M CA -1.723 53.517 55.300 -0.101 0.000 0.901 79 M CB 2.934 35.440 32.600 -0.157 0.000 1.687 79 M HN 0.584 nan 8.290 nan 0.000 0.449 80 P HA 0.394 nan 4.420 nan 0.000 0.278 80 P C -1.327 175.764 177.300 -0.348 0.000 1.258 80 P CA -0.367 62.539 63.100 -0.324 0.000 0.811 80 P CB 1.076 32.500 31.700 -0.460 0.000 1.063 81 T N 1.160 115.433 114.554 -0.469 0.000 2.886 81 T HA 0.579 4.929 4.350 -0.000 0.000 0.292 81 T C -0.852 173.621 174.700 -0.379 0.000 1.012 81 T CA -0.038 61.901 62.100 -0.268 0.000 0.982 81 T CB 0.395 69.169 68.868 -0.155 0.000 1.018 81 T HN 0.140 nan 8.240 nan 0.000 0.451 82 F N 1.736 121.799 119.950 0.188 0.000 2.495 82 F HA 0.511 5.038 4.527 -0.000 0.000 0.327 82 F C 0.733 176.752 175.800 0.366 0.000 1.103 82 F CA -0.870 57.256 58.000 0.209 0.000 0.949 82 F CB 1.542 40.629 39.000 0.145 0.000 1.142 82 F HN 0.532 nan 8.300 nan 0.000 0.457 83 H N 0.844 120.134 119.070 0.367 0.000 2.679 83 H HA 0.725 5.281 4.556 -0.000 0.000 0.367 83 H C -1.245 174.083 175.328 -0.001 0.000 1.162 83 H CA -1.267 54.872 56.048 0.153 0.000 1.181 83 H CB 2.670 32.583 29.762 0.253 0.000 1.693 83 H HN 0.309 nan 8.280 nan 0.000 0.538 84 V N 3.112 122.925 119.914 -0.167 0.000 2.448 84 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 84 V C -1.086 174.730 176.094 -0.462 0.000 1.025 84 V CA -0.663 61.463 62.300 -0.290 0.000 0.859 84 V CB 0.978 32.468 31.823 -0.553 0.000 0.988 84 V HN 0.584 nan 8.190 nan 0.000 0.431 85 Y N 3.226 123.465 120.300 -0.102 0.000 2.393 85 Y HA 0.648 5.198 4.550 -0.000 0.000 0.341 85 Y C 0.270 176.098 175.900 -0.121 0.000 0.988 85 Y CA -0.719 57.325 58.100 -0.093 0.000 1.078 85 Y CB 2.036 40.434 38.460 -0.105 0.000 1.203 85 Y HN 0.443 nan 8.280 nan 0.000 0.453 86 K N 2.152 122.577 120.400 0.043 0.000 2.482 86 K HA 0.223 4.543 4.320 -0.000 0.000 0.251 86 K C -1.276 175.331 176.600 0.011 0.000 0.936 86 K CA -0.818 55.472 56.287 0.004 0.000 0.791 86 K CB 1.777 34.273 32.500 -0.006 0.000 1.213 86 K HN 0.662 nan 8.250 nan 0.000 0.428 87 D N 1.735 122.119 120.400 -0.028 0.000 2.751 87 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 87 D C 0.753 177.038 176.300 -0.025 0.000 1.149 87 D CA 1.918 55.892 54.000 -0.044 0.000 0.682 87 D CB -0.904 39.887 40.800 -0.015 0.000 1.068 87 D HN 1.111 nan 8.370 nan 0.000 0.429 88 G N -2.208 106.575 108.800 -0.028 0.000 2.179 88 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 88 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 88 G C 0.414 175.360 174.900 0.076 0.000 0.977 88 G CA 1.006 46.089 45.100 -0.028 0.000 0.641 88 G HN 1.275 nan 8.290 nan 0.000 0.533 89 V N -3.163 116.845 119.914 0.157 0.000 3.040 89 V HA 0.824 4.944 4.120 -0.000 0.000 0.312 89 V C 0.340 176.562 176.094 0.214 0.000 1.115 89 V CA -1.186 61.245 62.300 0.218 0.000 0.998 89 V CB 1.887 33.765 31.823 0.092 0.000 1.042 89 V HN 0.407 nan 8.190 nan 0.000 0.433 90 K N 1.358 121.804 120.400 0.078 0.000 2.368 90 K HA 0.598 4.918 4.320 -0.000 0.000 0.282 90 K C 0.578 177.024 176.600 -0.257 0.000 1.035 90 K CA 0.502 56.552 56.287 -0.394 0.000 0.973 90 K CB 1.277 33.546 32.500 -0.386 0.000 0.957 90 K HN 1.056 nan 8.250 nan 0.000 0.474 91 A N 3.732 126.365 122.820 -0.311 0.000 2.456 91 A HA 0.184 4.504 4.320 -0.000 0.000 0.237 91 A C -0.397 177.088 177.584 -0.166 0.000 1.217 91 A CA 0.096 52.027 52.037 -0.176 0.000 0.962 91 A CB 0.441 19.370 19.000 -0.118 0.000 1.079 91 A HN 0.802 nan 8.150 nan 0.000 0.536 92 D N -0.921 119.325 120.400 -0.256 0.000 2.742 92 D HA 0.419 5.058 4.640 -0.000 0.000 0.262 92 D C -2.365 173.833 176.300 -0.171 0.000 1.240 92 D CA -0.017 53.891 54.000 -0.153 0.000 0.752 92 D CB 1.555 42.311 40.800 -0.073 0.000 1.290 92 D HN 0.174 nan 8.370 nan 0.000 0.420 93 D N 0.005 120.375 120.400 -0.050 0.000 2.643 93 D HA 0.664 5.304 4.640 -0.000 0.000 0.283 93 D C -1.522 174.858 176.300 0.133 0.000 1.242 93 D CA -0.649 53.386 54.000 0.058 0.000 0.863 93 D CB 1.242 42.047 40.800 0.009 0.000 1.382 93 D HN 0.331 nan 8.370 nan 0.000 0.444 94 L N -0.378 120.987 121.223 0.237 0.000 2.565 94 L HA 0.655 4.995 4.340 -0.000 0.000 0.261 94 L C -2.046 175.003 176.870 0.297 0.000 0.932 94 L CA -0.483 54.501 54.840 0.240 0.000 0.878 94 L CB 2.109 44.315 42.059 0.244 0.000 1.333 94 L HN 0.472 nan 8.230 nan 0.000 0.409 95 V N 4.638 124.670 119.914 0.197 0.000 2.487 95 V HA 1.025 5.144 4.120 -0.000 0.000 0.298 95 V C 0.424 176.603 176.094 0.141 0.000 1.028 95 V CA 0.296 62.681 62.300 0.143 0.000 0.860 95 V CB 0.904 32.775 31.823 0.080 0.000 0.991 95 V HN 1.239 nan 8.190 nan 0.000 0.427 96 G N 3.879 112.764 108.800 0.142 0.000 2.392 96 G HA2 0.393 4.353 3.960 -0.000 0.000 0.677 96 G HA3 0.393 4.353 3.960 -0.000 0.000 0.677 96 G C -0.242 174.787 174.900 0.215 0.000 1.334 96 G CA -0.183 44.997 45.100 0.133 0.000 0.961 96 G HN 1.443 nan 8.290 nan 0.000 0.616 97 A N -0.023 122.892 122.820 0.159 0.000 3.012 97 A HA 0.692 5.011 4.320 -0.000 0.000 0.295 97 A C 1.038 178.701 177.584 0.130 0.000 1.338 97 A CA 1.147 53.293 52.037 0.181 0.000 0.981 97 A CB -0.364 18.711 19.000 0.125 0.000 1.091 97 A HN 2.106 nan 8.150 nan 0.000 0.602 98 S N -0.051 115.720 115.700 0.118 0.000 2.430 98 S HA 0.124 4.593 4.470 -0.000 0.000 0.282 98 S C 1.090 175.717 174.600 0.045 0.000 1.186 98 S CA -0.339 57.904 58.200 0.071 0.000 1.060 98 S CB 0.298 63.535 63.200 0.062 0.000 0.966 98 S HN 0.652 nan 8.310 nan 0.000 0.501 99 Q N 3.235 123.059 119.800 0.041 0.000 2.050 99 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 99 Q C 1.004 177.011 176.000 0.011 0.000 0.980 99 Q CA 1.680 57.498 55.803 0.025 0.000 0.840 99 Q CB -0.139 28.619 28.738 0.034 0.000 0.898 99 Q HN 0.714 nan 8.270 nan 0.000 0.424 100 D N 0.640 121.050 120.400 0.018 0.000 2.144 100 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 100 D C 1.633 177.937 176.300 0.007 0.000 0.984 100 D CA 1.146 55.154 54.000 0.015 0.000 0.834 100 D CB 0.011 40.822 40.800 0.018 0.000 0.955 100 D HN 0.161 nan 8.370 nan 0.000 0.465 101 K N -0.114 120.290 120.400 0.007 0.000 2.103 101 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 101 K C 2.009 178.590 176.600 -0.030 0.000 1.052 101 K CA 0.196 56.485 56.287 0.003 0.000 0.945 101 K CB -0.156 32.358 32.500 0.024 0.000 0.722 101 K HN 0.063 nan 8.250 nan 0.000 0.443 102 L N 2.225 123.400 121.223 -0.080 0.000 2.042 102 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 102 L C 1.776 178.591 176.870 -0.092 0.000 1.076 102 L CA 1.881 56.610 54.840 -0.186 0.000 0.749 102 L CB -0.306 41.566 42.059 -0.311 0.000 0.893 102 L HN -0.030 nan 8.230 nan 0.000 0.432 103 K N -0.404 119.973 120.400 -0.037 0.000 2.032 103 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 103 K C 2.128 178.726 176.600 -0.003 0.000 1.048 103 K CA 1.549 57.838 56.287 0.003 0.000 0.927 103 K CB -0.520 31.998 32.500 0.030 0.000 0.712 103 K HN 0.494 nan 8.250 nan 0.000 0.441 104 A N 1.093 123.910 122.820 -0.005 0.000 1.902 104 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 104 A C 2.129 179.702 177.584 -0.018 0.000 1.181 104 A CA 1.248 53.282 52.037 -0.006 0.000 0.623 104 A CB -0.549 18.450 19.000 -0.002 0.000 0.818 104 A HN 0.255 nan 8.150 nan 0.000 0.443 105 L N -0.217 121.001 121.223 -0.008 0.000 1.994 105 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 105 L C 2.420 179.316 176.870 0.044 0.000 1.071 105 L CA 1.933 56.799 54.840 0.043 0.000 0.745 105 L CB -0.443 41.638 42.059 0.037 0.000 0.892 105 L HN 0.156 nan 8.230 nan 0.000 0.431 106 V N 0.126 119.999 119.914 -0.067 0.000 2.261 106 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 106 V C 2.805 178.738 176.094 -0.267 0.000 1.047 106 V CA 1.737 63.908 62.300 -0.215 0.000 1.015 106 V CB -1.398 30.232 31.823 -0.322 0.000 0.642 106 V HN 0.617 nan 8.190 nan 0.000 0.446 107 A N -0.110 122.610 122.820 -0.167 0.000 1.892 107 A HA -0.339 3.981 4.320 -0.000 0.000 0.218 107 A C 2.335 179.887 177.584 -0.053 0.000 1.188 107 A CA 2.556 54.574 52.037 -0.033 0.000 0.631 107 A CB -0.614 18.421 19.000 0.057 0.000 0.822 107 A HN 0.563 nan 8.150 nan 0.000 0.447 108 K N -1.337 119.004 120.400 -0.099 0.000 2.032 108 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 108 K C 1.907 178.335 176.600 -0.286 0.000 1.048 108 K CA 1.830 57.996 56.287 -0.202 0.000 0.927 108 K CB -0.316 32.008 32.500 -0.294 0.000 0.712 108 K HN 0.690 nan 8.250 nan 0.000 0.441 109 H N -0.897 118.125 119.070 -0.080 0.000 2.512 109 H HA 0.082 4.638 4.556 -0.000 0.000 0.279 109 H C 1.859 177.144 175.328 -0.071 0.000 0.999 109 H CA 0.911 56.913 56.048 -0.078 0.000 1.283 109 H CB 0.306 30.006 29.762 -0.103 0.000 1.421 109 H HN 0.371 nan 8.280 nan 0.000 0.554 110 A N 1.295 124.111 122.820 -0.007 0.000 1.897 110 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 110 A C 2.171 179.801 177.584 0.077 0.000 1.181 110 A CA 0.914 52.971 52.037 0.034 0.000 0.620 110 A CB -0.458 18.567 19.000 0.043 0.000 0.821 110 A HN 0.304 nan 8.150 nan 0.000 0.443 111 A N -0.495 122.357 122.820 0.053 0.000 2.305 111 A HA 0.528 4.848 4.320 -0.000 0.000 0.236 111 A C 0.988 178.582 177.584 0.016 0.000 1.392 111 A CA 1.010 53.072 52.037 0.042 0.000 1.205 111 A CB -2.091 16.924 19.000 0.026 0.000 0.881 111 A HN 2.268 nan 8.150 nan 0.000 0.558 112 A N 0.000 122.836 122.820 0.027 0.000 2.254 112 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 112 A CA 0.000 52.051 52.037 0.024 0.000 0.836 112 A CB 0.000 19.010 19.000 0.017 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486