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 1h64_1_Z DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.594 176.600 -0.009 0.000 0.000 3 E CA 0.000 56.397 56.400 -0.004 0.000 0.000 3 E CB 0.000 29.697 29.700 -0.005 0.000 0.000 4 R N 1.366 121.859 120.500 -0.011 0.000 2.582 4 R HA 0.241 4.581 4.340 0.000 0.000 0.271 4 R C -1.665 174.620 176.300 -0.025 0.000 1.078 4 R CA -1.420 54.671 56.100 -0.015 0.000 1.127 4 R CB 0.645 30.936 30.300 -0.015 0.000 1.038 4 R HN -0.118 nan 8.270 nan 0.000 0.500 5 P HA -0.266 nan 4.420 nan 0.000 0.218 5 P C 1.038 178.295 177.300 -0.071 0.000 1.165 5 P CA 1.210 64.285 63.100 -0.041 0.000 0.922 5 P CB 0.082 31.764 31.700 -0.030 0.000 0.794 6 L N -0.616 120.566 121.223 -0.070 0.000 2.131 6 L HA -0.162 4.178 4.340 0.000 0.000 0.210 6 L C 1.817 178.629 176.870 -0.096 0.000 1.092 6 L CA 1.933 56.707 54.840 -0.109 0.000 0.759 6 L CB -1.793 40.235 42.059 -0.052 0.000 0.903 6 L HN 0.074 nan 8.230 nan 0.000 0.435 7 D N -0.594 119.781 120.400 -0.042 0.000 2.097 7 D HA -0.118 4.522 4.640 0.000 0.000 0.197 7 D C 2.364 178.664 176.300 0.001 0.000 0.984 7 D CA 0.940 54.941 54.000 0.003 0.000 0.826 7 D CB 0.054 40.857 40.800 0.004 0.000 0.973 7 D HN 0.144 nan 8.370 nan 0.000 0.460 8 V N 1.804 121.697 119.914 -0.036 0.000 2.407 8 V HA -0.206 3.914 4.120 0.000 0.000 0.248 8 V C 2.458 178.503 176.094 -0.081 0.000 1.055 8 V CA 0.934 63.208 62.300 -0.044 0.000 1.049 8 V CB -0.227 31.570 31.823 -0.043 0.000 0.662 8 V HN 0.163 nan 8.190 nan 0.000 0.455 9 I N 0.022 120.500 120.570 -0.153 0.000 2.252 9 I HA -0.215 3.955 4.170 0.000 0.000 0.245 9 I C 2.422 178.377 176.117 -0.271 0.000 1.102 9 I CA 2.012 63.148 61.300 -0.274 0.000 1.385 9 I CB -1.516 36.182 38.000 -0.504 0.000 1.064 9 I HN 0.427 nan 8.210 nan 0.000 0.414 10 H N 1.638 120.525 119.070 -0.305 0.000 2.352 10 H HA -0.114 4.442 4.556 0.000 0.000 0.299 10 H C 2.266 177.601 175.328 0.012 0.000 1.097 10 H CA 1.855 57.871 56.048 -0.053 0.000 1.311 10 H CB -0.034 29.751 29.762 0.039 0.000 1.377 10 H HN 0.132 nan 8.280 nan 0.000 0.504 11 R N -0.541 119.918 120.500 -0.068 0.000 2.285 11 R HA 0.044 4.384 4.340 0.000 0.000 0.213 11 R C 1.618 177.864 176.300 -0.090 0.000 1.068 11 R CA 1.008 57.053 56.100 -0.090 0.000 1.004 11 R CB 0.291 30.580 30.300 -0.018 0.000 0.873 11 R HN 0.190 nan 8.270 nan 0.000 0.467 12 S N 0.236 115.885 115.700 -0.085 0.000 2.575 12 S HA 0.171 4.642 4.470 0.000 0.000 0.215 12 S C 0.441 175.013 174.600 -0.047 0.000 0.966 12 S CA -0.245 57.921 58.200 -0.057 0.000 0.911 12 S CB 0.178 63.348 63.200 -0.050 0.000 0.780 12 S HN 0.161 nan 8.310 nan 0.000 0.514 13 L N 2.489 123.671 121.223 -0.069 0.000 2.514 13 L HA -0.004 4.336 4.340 0.000 0.000 0.280 13 L C 0.610 177.458 176.870 -0.036 0.000 1.223 13 L CA 0.263 55.083 54.840 -0.034 0.000 0.864 13 L CB 0.115 42.132 42.059 -0.070 0.000 1.118 13 L HN 0.166 nan 8.230 nan 0.000 0.494 14 D N -0.297 120.094 120.400 -0.014 0.000 2.946 14 D HA -0.184 4.456 4.640 0.000 0.000 0.202 14 D C -0.055 176.239 176.300 -0.011 0.000 1.068 14 D CA 1.437 55.430 54.000 -0.013 0.000 1.011 14 D CB -0.628 40.160 40.800 -0.020 0.000 1.105 14 D HN 0.546 nan 8.370 nan 0.000 0.425 15 K N 0.265 120.657 120.400 -0.013 0.000 2.211 15 K HA 0.472 4.792 4.320 0.000 0.000 0.237 15 K C -0.368 176.230 176.600 -0.003 0.000 1.002 15 K CA -0.876 55.405 56.287 -0.010 0.000 0.885 15 K CB 1.207 33.697 32.500 -0.017 0.000 1.136 15 K HN -0.126 nan 8.250 nan 0.000 0.448 16 D N 1.292 121.692 120.400 -0.001 0.000 2.351 16 D HA 0.232 4.872 4.640 0.000 0.000 0.251 16 D C -1.007 175.295 176.300 0.004 0.000 1.137 16 D CA -0.232 53.771 54.000 0.005 0.000 0.879 16 D CB 0.815 41.618 40.800 0.005 0.000 1.181 16 D HN 0.320 nan 8.370 nan 0.000 0.448 17 V N 1.523 121.443 119.914 0.010 0.000 3.114 17 V HA 0.645 4.765 4.120 0.000 0.000 0.308 17 V C -1.451 174.655 176.094 0.019 0.000 1.168 17 V CA -1.188 61.117 62.300 0.009 0.000 1.015 17 V CB 1.660 33.486 31.823 0.004 0.000 1.050 17 V HN 0.463 nan 8.190 nan 0.000 0.433 18 L N 3.315 124.548 121.223 0.016 0.000 2.280 18 L HA 0.767 5.107 4.340 0.000 0.000 0.287 18 L C -0.607 176.281 176.870 0.030 0.000 1.023 18 L CA -0.149 54.703 54.840 0.020 0.000 0.819 18 L CB 1.493 43.555 42.059 0.005 0.000 1.212 18 L HN 0.663 nan 8.230 nan 0.000 0.420 19 V N 7.146 127.095 119.914 0.058 0.000 2.311 19 V HA 0.391 4.511 4.120 0.000 0.000 0.275 19 V C 0.278 176.413 176.094 0.069 0.000 1.022 19 V CA -0.388 61.958 62.300 0.078 0.000 0.830 19 V CB 0.989 32.887 31.823 0.124 0.000 1.012 19 V HN 0.587 nan 8.190 nan 0.000 0.452 20 I N 5.958 126.556 120.570 0.047 0.000 2.325 20 I HA 0.251 4.421 4.170 0.000 0.000 0.291 20 I C -0.490 175.672 176.117 0.076 0.000 1.019 20 I CA -0.521 60.800 61.300 0.035 0.000 1.302 20 I CB 1.294 39.309 38.000 0.025 0.000 1.401 20 I HN 0.346 nan 8.210 nan 0.000 0.485 21 L N 9.081 130.368 121.223 0.106 0.000 2.397 21 L HA 0.317 4.657 4.340 0.000 0.000 0.263 21 L C 0.759 177.718 176.870 0.149 0.000 1.136 21 L CA 0.254 55.200 54.840 0.176 0.000 1.019 21 L CB -0.668 41.592 42.059 0.335 0.000 1.352 21 L HN 0.548 nan 8.230 nan 0.000 0.420 22 K N 0.222 120.678 120.400 0.093 0.000 4.998 22 K HA -0.294 4.026 4.320 0.000 0.000 0.444 22 K C 1.251 177.884 176.600 0.056 0.000 0.393 22 K CA 2.023 58.350 56.287 0.067 0.000 1.908 22 K CB -0.722 31.814 32.500 0.060 0.000 0.757 22 K HN 0.488 nan 8.250 nan 0.000 0.588 23 K N -2.527 117.915 120.400 0.070 0.000 3.060 23 K HA 0.159 4.479 4.320 0.000 0.000 0.250 23 K C 0.815 177.447 176.600 0.054 0.000 2.263 23 K CA 0.703 57.020 56.287 0.051 0.000 1.402 23 K CB 0.409 32.932 32.500 0.039 0.000 2.541 23 K HN 0.139 nan 8.250 nan 0.000 0.469 24 G N 0.947 109.793 108.800 0.077 0.000 3.993 24 G HA2 0.262 4.222 3.960 0.000 0.000 0.294 24 G HA3 0.262 4.222 3.960 0.000 0.000 0.294 24 G C -1.192 173.783 174.900 0.126 0.000 1.043 24 G CA -0.063 45.079 45.100 0.070 0.000 0.839 24 G HN 0.099 nan 8.290 nan 0.000 0.516 25 F N 1.560 121.472 119.950 -0.063 0.000 2.507 25 F HA 0.640 5.167 4.527 0.000 0.000 0.328 25 F C -0.528 175.189 175.800 -0.138 0.000 1.136 25 F CA -1.122 56.810 58.000 -0.113 0.000 0.930 25 F CB 1.618 40.553 39.000 -0.109 0.000 1.166 25 F HN 0.167 nan 8.300 nan 0.000 0.436 26 E N 4.237 124.008 120.200 -0.715 0.000 2.449 26 E HA 0.491 4.841 4.350 0.000 0.000 0.278 26 E C -1.841 174.314 176.600 -0.740 0.000 0.992 26 E CA -0.897 55.186 56.400 -0.528 0.000 0.807 26 E CB 2.640 32.213 29.700 -0.212 0.000 1.350 26 E HN 0.407 nan 8.360 nan 0.000 0.462 27 F N 0.515 120.328 119.950 -0.228 0.000 2.532 27 F HA 0.528 5.055 4.527 -0.000 0.000 0.321 27 F C 0.005 175.756 175.800 -0.081 0.000 1.089 27 F CA -0.807 57.102 58.000 -0.150 0.000 0.926 27 F CB 2.198 41.126 39.000 -0.120 0.000 1.168 27 F HN 0.085 nan 8.300 nan 0.000 0.459 28 R N 1.739 122.330 120.500 0.152 0.000 2.621 28 R HA 0.824 5.164 4.340 0.000 0.000 0.292 28 R C -0.791 175.563 176.300 0.091 0.000 0.969 28 R CA -0.552 55.597 56.100 0.081 0.000 0.887 28 R CB 1.982 32.303 30.300 0.035 0.000 1.180 28 R HN 0.915 nan 8.270 nan 0.000 0.450 29 G N 2.132 110.968 108.800 0.060 0.000 2.342 29 G HA2 0.161 4.121 3.960 0.000 0.000 0.297 29 G HA3 0.161 4.121 3.960 0.000 0.000 0.297 29 G C -1.851 173.066 174.900 0.029 0.000 1.313 29 G CA -0.968 44.161 45.100 0.049 0.000 0.830 29 G HN 0.510 nan 8.290 nan 0.000 0.506 30 R N 0.045 120.558 120.500 0.023 0.000 2.221 30 R HA 0.485 4.825 4.340 0.000 0.000 0.327 30 R C -0.404 175.904 176.300 0.013 0.000 1.033 30 R CA -0.654 55.455 56.100 0.015 0.000 0.887 30 R CB 0.739 31.046 30.300 0.012 0.000 1.057 30 R HN 0.457 nan 8.270 nan 0.000 0.455 31 L N 7.473 128.705 121.223 0.014 0.000 2.433 31 L HA 0.144 4.484 4.340 0.000 0.000 0.275 31 L C 0.561 177.451 176.870 0.032 0.000 1.128 31 L CA 0.637 55.492 54.840 0.026 0.000 0.875 31 L CB 0.673 42.750 42.059 0.030 0.000 1.171 31 L HN 0.822 nan 8.230 nan 0.000 0.463 32 I N 1.712 122.301 120.570 0.033 0.000 4.227 32 I HA 0.655 4.825 4.170 0.000 0.000 0.334 32 I C 0.584 176.717 176.117 0.026 0.000 1.341 32 I CA 0.093 61.407 61.300 0.023 0.000 1.123 32 I CB 0.270 38.273 38.000 0.005 0.000 1.097 32 I HN 0.608 nan 8.210 nan 0.000 0.399 33 G N 0.821 109.656 108.800 0.059 0.000 2.576 33 G HA2 0.577 4.537 3.960 0.000 0.000 0.290 33 G HA3 0.577 4.537 3.960 0.000 0.000 0.290 33 G C -1.902 173.073 174.900 0.125 0.000 1.442 33 G CA -0.297 44.814 45.100 0.017 0.000 0.792 33 G HN 0.395 nan 8.290 nan 0.000 0.491 34 Y N -1.194 119.109 120.300 0.005 0.000 2.810 34 Y HA 0.684 5.234 4.550 0.000 0.000 0.355 34 Y C -1.714 174.189 175.900 0.004 0.000 1.211 34 Y CA -1.074 57.030 58.100 0.006 0.000 1.112 34 Y CB 0.788 39.257 38.460 0.013 0.000 1.383 34 Y HN 0.902 nan 8.280 nan 0.000 0.458 35 D N 0.372 120.889 120.400 0.196 0.000 2.592 35 D HA 0.316 4.956 4.640 0.000 0.000 0.263 35 D C 0.136 176.515 176.300 0.131 0.000 1.132 35 D CA -0.735 53.304 54.000 0.064 0.000 0.996 35 D CB 1.255 42.063 40.800 0.013 0.000 1.442 35 D HN 0.663 nan 8.370 nan 0.000 0.486 36 I N 0.075 120.604 120.570 -0.069 0.000 2.657 36 I HA -0.181 3.989 4.170 0.000 0.000 0.261 36 I C 1.054 177.064 176.117 -0.178 0.000 1.212 36 I CA 1.453 62.673 61.300 -0.133 0.000 1.453 36 I CB -0.542 37.319 38.000 -0.231 0.000 1.092 36 I HN 0.367 nan 8.210 nan 0.000 0.452 37 H N 0.724 119.835 119.070 0.068 0.000 2.539 37 H HA 0.254 4.810 4.556 0.000 0.000 0.267 37 H C 1.256 176.613 175.328 0.050 0.000 0.982 37 H CA 0.448 56.524 56.048 0.047 0.000 1.146 37 H CB 0.160 29.942 29.762 0.034 0.000 1.382 37 H HN 0.293 nan 8.280 nan 0.000 0.577 38 L N 0.156 121.462 121.223 0.140 0.000 4.351 38 L HA -0.256 4.084 4.340 0.000 0.000 0.410 38 L C -0.385 176.552 176.870 0.111 0.000 1.150 38 L CA 0.207 55.109 54.840 0.105 0.000 0.961 38 L CB -2.315 39.781 42.059 0.061 0.000 2.130 38 L HN 0.317 nan 8.230 nan 0.000 0.787 39 N N 0.209 118.992 118.700 0.138 0.000 2.518 39 N HA 0.463 5.203 4.740 0.000 0.000 0.266 39 N C 0.044 175.616 175.510 0.102 0.000 1.196 39 N CA 0.020 53.127 53.050 0.096 0.000 0.947 39 N CB 1.480 40.024 38.487 0.096 0.000 1.098 39 N HN 0.214 nan 8.380 nan 0.000 0.450 40 V N -1.129 118.819 119.914 0.056 0.000 3.040 40 V HA 0.723 4.843 4.120 0.000 0.000 0.312 40 V C -0.550 175.544 176.094 -0.000 0.000 1.115 40 V CA -0.868 61.472 62.300 0.067 0.000 0.998 40 V CB 1.848 33.703 31.823 0.053 0.000 1.042 40 V HN 0.242 nan 8.190 nan 0.000 0.433 41 V N 3.405 123.325 119.914 0.010 0.000 2.448 41 V HA 0.588 4.708 4.120 0.000 0.000 0.295 41 V C -0.305 175.773 176.094 -0.028 0.000 1.025 41 V CA -0.392 61.889 62.300 -0.032 0.000 0.859 41 V CB 1.384 33.194 31.823 -0.022 0.000 0.988 41 V HN 0.806 nan 8.190 nan 0.000 0.431 42 L N 3.686 124.871 121.223 -0.063 0.000 2.354 42 L HA 0.923 5.263 4.340 0.000 0.000 0.269 42 L C 0.062 176.920 176.870 -0.021 0.000 1.005 42 L CA -0.673 54.144 54.840 -0.038 0.000 0.819 42 L CB 2.113 44.138 42.059 -0.057 0.000 1.311 42 L HN 0.731 nan 8.230 nan 0.000 0.423 43 A N 0.751 123.574 122.820 0.005 0.000 2.355 43 A HA 0.583 4.903 4.320 0.000 0.000 0.324 43 A C -0.610 176.995 177.584 0.035 0.000 1.117 43 A CA -0.421 51.626 52.037 0.018 0.000 0.785 43 A CB 0.791 19.799 19.000 0.012 0.000 1.254 43 A HN 0.866 nan 8.150 nan 0.000 0.453 44 D N -0.444 119.985 120.400 0.048 0.000 2.735 44 D HA -0.143 4.497 4.640 0.000 0.000 0.235 44 D C 0.346 176.691 176.300 0.075 0.000 1.175 44 D CA 1.489 55.521 54.000 0.053 0.000 0.683 44 D CB -1.286 39.533 40.800 0.033 0.000 1.008 44 D HN 1.008 nan 8.370 nan 0.000 0.416 45 A N 1.165 124.061 122.820 0.126 0.000 2.256 45 A HA 0.705 5.025 4.320 0.000 0.000 0.318 45 A C 0.464 178.196 177.584 0.246 0.000 1.103 45 A CA -0.463 51.683 52.037 0.183 0.000 0.860 45 A CB 1.135 20.247 19.000 0.187 0.000 1.182 45 A HN 0.264 nan 8.150 nan 0.000 0.501 46 E N 0.371 120.736 120.200 0.275 0.000 2.321 46 E HA 0.476 4.826 4.350 0.000 0.000 0.278 46 E C -1.122 175.635 176.600 0.263 0.000 0.902 46 E CA -0.652 55.879 56.400 0.217 0.000 0.758 46 E CB 1.454 31.200 29.700 0.076 0.000 1.213 46 E HN 0.640 nan 8.360 nan 0.000 0.426 47 M N 4.251 123.993 119.600 0.237 0.000 2.146 47 M HA 0.396 4.876 4.480 0.000 0.000 0.357 47 M C -1.491 174.684 176.300 -0.209 0.000 1.261 47 M CA -0.366 54.865 55.300 -0.114 0.000 1.106 47 M CB 0.469 33.084 32.600 0.025 0.000 1.612 47 M HN 0.633 nan 8.290 nan 0.000 0.470 48 I N 4.802 125.137 120.570 -0.391 0.000 2.406 48 I HA 0.339 4.509 4.170 0.000 0.000 0.290 48 I C -0.623 175.350 176.117 -0.240 0.000 0.999 48 I CA -0.531 60.628 61.300 -0.235 0.000 1.124 48 I CB 1.891 39.789 38.000 -0.171 0.000 1.289 48 I HN 0.662 nan 8.210 nan 0.000 0.441 49 Q N 5.734 125.494 119.800 -0.067 0.000 2.290 49 Q HA 0.189 4.529 4.340 0.000 0.000 0.269 49 Q C -0.840 175.176 176.000 0.028 0.000 1.016 49 Q CA -0.400 55.432 55.803 0.048 0.000 0.754 49 Q CB 1.281 30.112 28.738 0.156 0.000 1.247 49 Q HN 0.662 nan 8.270 nan 0.000 0.451 50 D N 2.981 123.396 120.400 0.026 0.000 2.800 50 D HA -0.186 4.454 4.640 0.000 0.000 0.232 50 D C 0.636 176.936 176.300 0.001 0.000 1.137 50 D CA 2.048 56.057 54.000 0.015 0.000 0.718 50 D CB -1.127 39.685 40.800 0.020 0.000 1.084 50 D HN 1.107 nan 8.370 nan 0.000 0.432 51 G N -0.853 107.940 108.800 -0.012 0.000 2.189 51 G HA2 -0.325 3.635 3.960 0.000 0.000 0.267 51 G HA3 -0.325 3.635 3.960 0.000 0.000 0.267 51 G C 0.017 174.908 174.900 -0.016 0.000 0.975 51 G CA 0.665 45.755 45.100 -0.016 0.000 0.644 51 G HN 0.483 nan 8.290 nan 0.000 0.537 52 E N 0.047 120.239 120.200 -0.015 0.000 2.171 52 E HA 0.483 4.833 4.350 0.000 0.000 0.271 52 E C 0.280 176.868 176.600 -0.020 0.000 0.916 52 E CA -0.695 55.697 56.400 -0.012 0.000 0.774 52 E CB 2.170 31.868 29.700 -0.003 0.000 1.128 52 E HN 0.101 nan 8.360 nan 0.000 0.403 53 V N 3.575 123.477 119.914 -0.020 0.000 2.521 53 V HA -0.014 4.106 4.120 0.000 0.000 0.286 53 V C 1.358 177.441 176.094 -0.018 0.000 1.034 53 V CA 0.161 62.447 62.300 -0.024 0.000 1.045 53 V CB 0.778 32.590 31.823 -0.020 0.000 0.974 53 V HN 0.615 nan 8.190 nan 0.000 0.480 54 V N 1.352 121.257 119.914 -0.014 0.000 3.604 54 V HA 0.497 4.617 4.120 0.000 0.000 0.277 54 V C 0.428 176.510 176.094 -0.020 0.000 1.399 54 V CA 0.283 62.583 62.300 0.000 0.000 1.034 54 V CB -0.333 31.512 31.823 0.036 0.000 0.824 54 V HN 0.797 nan 8.190 nan 0.000 0.439 55 K N 0.173 120.540 120.400 -0.054 0.000 2.587 55 K HA 0.648 4.968 4.320 0.000 0.000 0.276 55 K C -1.376 175.045 176.600 -0.298 0.000 0.956 55 K CA -0.673 55.498 56.287 -0.192 0.000 0.857 55 K CB 2.913 35.285 32.500 -0.213 0.000 1.431 55 K HN 0.144 nan 8.250 nan 0.000 0.420 56 R N 1.275 121.495 120.500 -0.467 0.000 2.750 56 R HA 0.521 4.861 4.340 0.000 0.000 0.281 56 R C -1.395 174.558 176.300 -0.578 0.000 0.972 56 R CA -0.898 54.999 56.100 -0.339 0.000 0.912 56 R CB 1.546 31.762 30.300 -0.139 0.000 1.187 56 R HN 0.473 nan 8.270 nan 0.000 0.464 57 Y N -1.134 119.193 120.300 0.045 0.000 2.442 57 Y HA 0.301 4.851 4.550 0.000 0.000 0.344 57 Y C 1.142 177.048 175.900 0.009 0.000 0.976 57 Y CA -0.867 57.248 58.100 0.026 0.000 1.040 57 Y CB 2.134 40.603 38.460 0.015 0.000 1.228 57 Y HN 0.840 nan 8.280 nan 0.000 0.451 58 G N 1.509 110.393 108.800 0.139 0.000 2.402 58 G HA2 -0.074 3.886 3.960 0.000 0.000 0.216 58 G HA3 -0.074 3.886 3.960 0.000 0.000 0.216 58 G C 0.069 175.014 174.900 0.075 0.000 1.162 58 G CA 0.811 45.959 45.100 0.079 0.000 0.777 58 G HN 0.419 nan 8.290 nan 0.000 0.539 59 K N -0.999 119.449 120.400 0.081 0.000 2.525 59 K HA 0.668 4.988 4.320 0.000 0.000 0.254 59 K C -1.935 174.653 176.600 -0.021 0.000 0.934 59 K CA -0.715 55.587 56.287 0.024 0.000 0.802 59 K CB 2.003 34.507 32.500 0.008 0.000 1.295 59 K HN 0.040 nan 8.250 nan 0.000 0.433 60 I N 3.652 124.157 120.570 -0.109 0.000 2.692 60 I HA 0.443 4.613 4.170 0.000 0.000 0.293 60 I C -1.599 174.373 176.117 -0.240 0.000 1.200 60 I CA -0.968 60.182 61.300 -0.250 0.000 1.036 60 I CB 1.956 39.639 38.000 -0.529 0.000 1.258 60 I HN 0.397 nan 8.210 nan 0.000 0.421 61 V N 7.984 127.769 119.914 -0.215 0.000 2.370 61 V HA 0.464 4.584 4.120 0.000 0.000 0.279 61 V C 0.003 175.975 176.094 -0.203 0.000 1.029 61 V CA -0.329 61.875 62.300 -0.159 0.000 0.870 61 V CB 1.360 33.127 31.823 -0.093 0.000 0.984 61 V HN 0.434 nan 8.190 nan 0.000 0.451 62 I N 5.299 125.756 120.570 -0.189 0.000 2.378 62 I HA 0.475 4.645 4.170 0.000 0.000 0.291 62 I C 0.465 176.552 176.117 -0.051 0.000 0.992 62 I CA -0.578 60.620 61.300 -0.170 0.000 1.154 62 I CB 1.369 39.240 38.000 -0.214 0.000 1.315 62 I HN 0.461 nan 8.210 nan 0.000 0.448 63 R N 3.830 124.319 120.500 -0.018 0.000 2.389 63 R HA 0.165 4.505 4.340 0.000 0.000 0.295 63 R C 1.311 177.634 176.300 0.038 0.000 1.075 63 R CA -0.010 56.098 56.100 0.013 0.000 1.005 63 R CB 0.905 31.210 30.300 0.008 0.000 0.987 63 R HN 0.930 nan 8.270 nan 0.000 0.452 64 G N 2.065 110.897 108.800 0.053 0.000 2.450 64 G HA2 -0.323 3.637 3.960 0.000 0.000 0.220 64 G HA3 -0.323 3.637 3.960 0.000 0.000 0.220 64 G C 0.976 175.909 174.900 0.055 0.000 1.130 64 G CA 0.820 45.958 45.100 0.063 0.000 0.760 64 G HN 0.694 nan 8.290 nan 0.000 0.557 65 D N 0.435 120.860 120.400 0.042 0.000 2.265 65 D HA -0.080 4.561 4.640 0.000 0.000 0.208 65 D C 1.816 178.140 176.300 0.041 0.000 0.977 65 D CA 0.879 54.898 54.000 0.033 0.000 0.871 65 D CB -0.009 40.799 40.800 0.014 0.000 0.925 65 D HN 0.260 nan 8.370 nan 0.000 0.485 66 N N -0.512 118.222 118.700 0.056 0.000 2.236 66 N HA 0.046 4.786 4.740 0.000 0.000 0.196 66 N C -0.618 174.946 175.510 0.090 0.000 1.114 66 N CA -0.011 53.082 53.050 0.073 0.000 0.859 66 N CB 1.336 39.879 38.487 0.092 0.000 0.982 66 N HN 0.045 nan 8.380 nan 0.000 0.493 67 V N 2.153 122.115 119.914 0.080 0.000 2.498 67 V HA 0.080 4.200 4.120 0.000 0.000 0.279 67 V C 1.357 177.487 176.094 0.061 0.000 1.048 67 V CA -0.315 62.033 62.300 0.080 0.000 0.967 67 V CB 1.843 33.709 31.823 0.070 0.000 0.988 67 V HN 0.046 nan 8.190 nan 0.000 0.473 68 L N 5.136 126.395 121.223 0.060 0.000 2.145 68 L HA 0.617 4.957 4.340 0.000 0.000 0.201 68 L C 0.756 177.646 176.870 0.034 0.000 1.075 68 L CA 1.792 56.659 54.840 0.044 0.000 0.773 68 L CB -0.056 42.029 42.059 0.044 0.000 0.936 68 L HN 0.781 nan 8.230 nan 0.000 0.451 69 A N -1.167 121.673 122.820 0.034 0.000 2.610 69 A HA 0.657 4.977 4.320 0.000 0.000 0.291 69 A C -1.477 176.120 177.584 0.023 0.000 1.086 69 A CA -0.475 51.576 52.037 0.023 0.000 0.677 69 A CB 0.861 19.871 19.000 0.016 0.000 1.278 69 A HN 0.037 nan 8.150 nan 0.000 0.414 70 I N 1.019 121.595 120.570 0.011 0.000 2.499 70 I HA 0.514 4.684 4.170 0.000 0.000 0.288 70 I C -0.176 175.940 176.117 -0.003 0.000 1.048 70 I CA -0.453 60.850 61.300 0.006 0.000 1.062 70 I CB 2.180 40.177 38.000 -0.005 0.000 1.238 70 I HN 0.523 nan 8.210 nan 0.000 0.426 71 S N 7.961 123.661 115.700 -0.000 0.000 2.552 71 S HA 0.574 5.044 4.470 0.000 0.000 0.314 71 S C -2.656 171.940 174.600 -0.006 0.000 1.099 71 S CA -1.529 56.669 58.200 -0.004 0.000 1.070 71 S CB 1.522 64.721 63.200 -0.001 0.000 0.998 71 S HN 0.328 nan 8.310 nan 0.000 0.474 72 P HA 0.208 nan 4.420 nan 0.000 0.276 72 P C -0.171 177.125 177.300 -0.007 0.000 1.243 72 P CA -0.143 62.950 63.100 -0.012 0.000 0.768 72 P CB 0.778 32.468 31.700 -0.018 0.000 0.856 73 T N 0.000 114.551 114.554 -0.005 0.000 0.000 73 T HA 0.000 4.350 4.350 0.000 0.000 0.000 73 T CA 0.000 62.098 62.100 -0.003 0.000 0.000 73 T CB 0.000 68.868 68.868 -0.001 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000