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_P 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 0.000 176.597 176.600 -0.005 0.000 0.000 3 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 4 R N 1.942 122.439 120.500 -0.006 0.000 2.643 4 R HA 0.196 4.536 4.340 -0.000 0.000 0.270 4 R C -1.861 174.428 176.300 -0.018 0.000 1.061 4 R CA -1.154 54.940 56.100 -0.009 0.000 1.107 4 R CB 0.387 30.683 30.300 -0.008 0.000 0.999 4 R HN 0.017 nan 8.270 nan 0.000 0.460 5 P HA -0.232 nan 4.420 nan 0.000 0.215 5 P C 1.096 178.358 177.300 -0.064 0.000 1.163 5 P CA 1.111 64.190 63.100 -0.034 0.000 0.894 5 P CB 0.145 31.831 31.700 -0.024 0.000 0.791 6 L N -0.671 120.517 121.223 -0.058 0.000 2.141 6 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 6 L C 1.643 178.466 176.870 -0.078 0.000 1.094 6 L CA 1.914 56.696 54.840 -0.096 0.000 0.763 6 L CB -1.364 40.678 42.059 -0.029 0.000 0.908 6 L HN -0.095 nan 8.230 nan 0.000 0.437 7 D N -1.039 119.345 120.400 -0.027 0.000 2.097 7 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 7 D C 2.347 178.652 176.300 0.008 0.000 0.989 7 D CA 1.538 55.546 54.000 0.014 0.000 0.827 7 D CB -0.291 40.515 40.800 0.010 0.000 0.966 7 D HN 0.177 nan 8.370 nan 0.000 0.456 8 V N 1.579 121.475 119.914 -0.029 0.000 2.287 8 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 8 V C 2.482 178.526 176.094 -0.082 0.000 1.053 8 V CA 1.008 63.283 62.300 -0.041 0.000 1.027 8 V CB -0.268 31.530 31.823 -0.041 0.000 0.646 8 V HN 0.188 nan 8.190 nan 0.000 0.447 9 I N -0.050 120.426 120.570 -0.157 0.000 2.226 9 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 9 I C 2.437 178.377 176.117 -0.296 0.000 1.100 9 I CA 2.130 63.264 61.300 -0.277 0.000 1.374 9 I CB -1.384 36.323 38.000 -0.489 0.000 1.057 9 I HN 0.450 nan 8.210 nan 0.000 0.413 10 H N 1.704 120.574 119.070 -0.333 0.000 2.353 10 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 10 H C 2.273 177.605 175.328 0.007 0.000 1.090 10 H CA 1.790 57.796 56.048 -0.069 0.000 1.327 10 H CB -0.010 29.787 29.762 0.059 0.000 1.383 10 H HN 0.151 nan 8.280 nan 0.000 0.508 11 R N -0.471 119.988 120.500 -0.067 0.000 2.285 11 R HA 0.004 4.344 4.340 -0.000 0.000 0.213 11 R C 1.623 177.864 176.300 -0.098 0.000 1.068 11 R CA 1.029 57.078 56.100 -0.085 0.000 1.004 11 R CB 0.179 30.470 30.300 -0.016 0.000 0.873 11 R HN 0.202 nan 8.270 nan 0.000 0.467 12 S N 0.519 116.161 115.700 -0.098 0.000 2.575 12 S HA 0.156 4.626 4.470 -0.000 0.000 0.215 12 S C 0.523 175.089 174.600 -0.057 0.000 0.966 12 S CA -0.175 57.985 58.200 -0.067 0.000 0.911 12 S CB 0.138 63.303 63.200 -0.058 0.000 0.780 12 S HN 0.176 nan 8.310 nan 0.000 0.514 13 L N 2.674 123.845 121.223 -0.087 0.000 2.540 13 L HA -0.002 4.338 4.340 -0.000 0.000 0.276 13 L C 0.407 177.254 176.870 -0.039 0.000 1.212 13 L CA 0.240 55.051 54.840 -0.048 0.000 0.893 13 L CB 0.061 42.062 42.059 -0.096 0.000 1.138 13 L HN 0.219 nan 8.230 nan 0.000 0.491 14 D N 1.014 121.406 120.400 -0.012 0.000 2.945 14 D HA -0.148 4.492 4.640 -0.000 0.000 0.225 14 D C -0.286 176.010 176.300 -0.007 0.000 1.158 14 D CA 1.159 55.154 54.000 -0.007 0.000 0.805 14 D CB -0.389 40.404 40.800 -0.012 0.000 1.098 14 D HN 0.404 nan 8.370 nan 0.000 0.426 15 K N 0.392 120.788 120.400 -0.007 0.000 2.443 15 K HA 0.440 4.760 4.320 -0.000 0.000 0.251 15 K C -0.482 176.121 176.600 0.005 0.000 0.972 15 K CA -0.771 55.514 56.287 -0.004 0.000 0.833 15 K CB 1.496 33.987 32.500 -0.014 0.000 1.317 15 K HN -0.085 nan 8.250 nan 0.000 0.441 16 D N 0.724 121.129 120.400 0.009 0.000 2.382 16 D HA 0.290 4.930 4.640 -0.000 0.000 0.245 16 D C -0.525 175.786 176.300 0.018 0.000 1.120 16 D CA -0.114 53.897 54.000 0.019 0.000 0.890 16 D CB 0.727 41.539 40.800 0.021 0.000 1.201 16 D HN 0.312 nan 8.370 nan 0.000 0.433 17 V N 1.170 121.101 119.914 0.029 0.000 3.114 17 V HA 0.644 4.764 4.120 -0.000 0.000 0.308 17 V C -1.474 174.651 176.094 0.051 0.000 1.168 17 V CA -1.185 61.133 62.300 0.030 0.000 1.015 17 V CB 1.589 33.425 31.823 0.022 0.000 1.050 17 V HN 0.488 nan 8.190 nan 0.000 0.433 18 L N 2.701 123.954 121.223 0.050 0.000 2.313 18 L HA 0.817 5.157 4.340 -0.000 0.000 0.283 18 L C -0.677 176.241 176.870 0.079 0.000 1.013 18 L CA -0.264 54.617 54.840 0.068 0.000 0.816 18 L CB 1.680 43.767 42.059 0.047 0.000 1.236 18 L HN 0.660 nan 8.230 nan 0.000 0.419 19 V N 6.984 126.975 119.914 0.128 0.000 2.334 19 V HA 0.420 4.540 4.120 -0.000 0.000 0.281 19 V C 0.229 176.416 176.094 0.155 0.000 1.016 19 V CA -0.416 61.968 62.300 0.140 0.000 0.832 19 V CB 1.132 33.063 31.823 0.180 0.000 0.999 19 V HN 0.601 nan 8.190 nan 0.000 0.439 20 I N 6.069 126.701 120.570 0.104 0.000 2.342 20 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 20 I C -0.179 175.997 176.117 0.099 0.000 1.010 20 I CA -0.061 61.292 61.300 0.087 0.000 1.308 20 I CB 1.218 39.251 38.000 0.056 0.000 1.400 20 I HN 0.403 nan 8.210 nan 0.000 0.488 21 L N 6.478 127.767 121.223 0.109 0.000 2.558 21 L HA 0.523 4.863 4.340 -0.000 0.000 0.260 21 L C 0.037 176.960 176.870 0.087 0.000 1.130 21 L CA -0.558 54.346 54.840 0.106 0.000 1.049 21 L CB 0.591 42.726 42.059 0.127 0.000 1.758 21 L HN 0.482 nan 8.230 nan 0.000 0.555 22 K N -0.190 120.254 120.400 0.073 0.000 2.123 22 K HA 0.530 4.850 4.320 -0.000 0.000 0.248 22 K C -0.737 175.927 176.600 0.107 0.000 0.969 22 K CA -0.687 55.640 56.287 0.066 0.000 0.882 22 K CB 1.335 33.855 32.500 0.035 0.000 1.080 22 K HN 0.458 nan 8.250 nan 0.000 0.441 23 K N -0.487 119.985 120.400 0.120 0.000 3.493 23 K HA -0.154 4.166 4.320 -0.000 0.000 0.295 23 K C 0.532 177.277 176.600 0.243 0.000 1.356 23 K CA 0.481 56.885 56.287 0.194 0.000 0.942 23 K CB -1.887 30.757 32.500 0.241 0.000 1.365 23 K HN 1.215 nan 8.250 nan 0.000 0.472 24 G N 0.304 109.189 108.800 0.142 0.000 2.143 24 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.249 24 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.249 24 G C -0.027 174.855 174.900 -0.029 0.000 0.981 24 G CA 0.467 45.589 45.100 0.037 0.000 0.665 24 G HN 0.205 nan 8.290 nan 0.000 0.528 25 F N 1.544 121.456 119.950 -0.064 0.000 2.379 25 F HA 0.629 5.156 4.527 0.000 0.000 0.332 25 F C 0.795 176.514 175.800 -0.134 0.000 1.096 25 F CA -0.013 57.915 58.000 -0.121 0.000 1.105 25 F CB 1.204 40.118 39.000 -0.144 0.000 1.189 25 F HN 0.407 nan 8.300 nan 0.000 0.515 26 E N 1.475 121.638 120.200 -0.061 0.000 2.412 26 E HA 0.468 4.818 4.350 -0.000 0.000 0.279 26 E C -2.073 174.414 176.600 -0.189 0.000 0.984 26 E CA -0.808 55.558 56.400 -0.057 0.000 0.788 26 E CB 2.074 31.771 29.700 -0.005 0.000 1.277 26 E HN 0.358 nan 8.360 nan 0.000 0.455 27 F N 0.390 120.395 119.950 0.091 0.000 2.522 27 F HA 0.585 5.112 4.527 -0.000 0.000 0.324 27 F C 0.324 176.162 175.800 0.064 0.000 1.077 27 F CA -0.845 57.210 58.000 0.091 0.000 0.944 27 F CB 2.451 41.493 39.000 0.069 0.000 1.175 27 F HN 0.324 nan 8.300 nan 0.000 0.468 28 R N 1.342 122.005 120.500 0.271 0.000 2.628 28 R HA 0.816 5.156 4.340 -0.000 0.000 0.288 28 R C -0.840 175.553 176.300 0.155 0.000 0.980 28 R CA -0.572 55.624 56.100 0.160 0.000 0.891 28 R CB 2.025 32.386 30.300 0.102 0.000 1.188 28 R HN 0.913 nan 8.270 nan 0.000 0.450 29 G N 2.049 110.913 108.800 0.106 0.000 2.320 29 G HA2 0.134 4.094 3.960 -0.000 0.000 0.296 29 G HA3 0.134 4.094 3.960 -0.000 0.000 0.296 29 G C -1.891 173.041 174.900 0.055 0.000 1.306 29 G CA -1.039 44.113 45.100 0.086 0.000 0.836 29 G HN 0.542 nan 8.290 nan 0.000 0.517 30 R N 0.069 120.595 120.500 0.044 0.000 2.234 30 R HA 0.502 4.842 4.340 -0.000 0.000 0.324 30 R C -0.387 175.928 176.300 0.025 0.000 1.054 30 R CA -0.627 55.490 56.100 0.029 0.000 0.912 30 R CB 0.672 30.987 30.300 0.025 0.000 1.030 30 R HN 0.488 nan 8.270 nan 0.000 0.455 31 L N 7.460 128.696 121.223 0.023 0.000 2.418 31 L HA 0.175 4.515 4.340 -0.000 0.000 0.274 31 L C 0.451 177.342 176.870 0.035 0.000 1.135 31 L CA 0.548 55.406 54.840 0.030 0.000 0.870 31 L CB 0.814 42.890 42.059 0.028 0.000 1.154 31 L HN 0.857 nan 8.230 nan 0.000 0.462 32 I N 1.636 122.230 120.570 0.039 0.000 4.338 32 I HA 0.669 4.839 4.170 -0.000 0.000 0.329 32 I C 0.487 176.626 176.117 0.037 0.000 1.378 32 I CA 0.036 61.354 61.300 0.030 0.000 1.170 32 I CB 0.388 38.397 38.000 0.013 0.000 1.206 32 I HN 0.620 nan 8.210 nan 0.000 0.432 33 G N 1.004 109.848 108.800 0.073 0.000 2.547 33 G HA2 0.558 4.518 3.960 -0.000 0.000 0.291 33 G HA3 0.558 4.518 3.960 -0.000 0.000 0.291 33 G C -1.880 173.109 174.900 0.148 0.000 1.471 33 G CA -0.349 44.777 45.100 0.044 0.000 0.798 33 G HN 0.382 nan 8.290 nan 0.000 0.504 34 Y N -0.958 119.344 120.300 0.003 0.000 2.779 34 Y HA 0.776 5.325 4.550 -0.000 0.000 0.340 34 Y C -1.531 174.365 175.900 -0.007 0.000 1.252 34 Y CA -0.978 57.122 58.100 0.000 0.000 1.072 34 Y CB 1.116 39.583 38.460 0.011 0.000 1.343 34 Y HN 0.879 nan 8.280 nan 0.000 0.450 35 D N -0.288 120.216 120.400 0.174 0.000 2.652 35 D HA 0.325 4.965 4.640 -0.000 0.000 0.285 35 D C 0.391 176.748 176.300 0.095 0.000 1.173 35 D CA -0.746 53.267 54.000 0.021 0.000 0.981 35 D CB 0.733 41.500 40.800 -0.054 0.000 1.440 35 D HN 0.508 nan 8.370 nan 0.000 0.485 36 I N 0.069 120.578 120.570 -0.102 0.000 2.423 36 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 36 I C 1.263 177.312 176.117 -0.113 0.000 1.151 36 I CA 1.187 62.412 61.300 -0.126 0.000 1.421 36 I CB -1.336 36.519 38.000 -0.241 0.000 1.079 36 I HN 0.461 nan 8.210 nan 0.000 0.431 37 H N 1.237 120.343 119.070 0.060 0.000 2.547 37 H HA 0.240 4.796 4.556 -0.000 0.000 0.266 37 H C 1.407 176.761 175.328 0.043 0.000 0.988 37 H CA -0.055 56.017 56.048 0.040 0.000 1.147 37 H CB 0.106 29.883 29.762 0.025 0.000 1.365 37 H HN 0.285 nan 8.280 nan 0.000 0.589 38 L N 0.114 121.421 121.223 0.140 0.000 4.291 38 L HA -0.238 4.102 4.340 -0.000 0.000 0.413 38 L C -0.389 176.541 176.870 0.100 0.000 1.162 38 L CA 0.124 55.025 54.840 0.101 0.000 0.961 38 L CB -1.655 40.440 42.059 0.061 0.000 2.095 38 L HN 0.305 nan 8.230 nan 0.000 0.838 39 N N 0.986 119.760 118.700 0.124 0.000 2.520 39 N HA 0.537 5.277 4.740 -0.000 0.000 0.273 39 N C 0.145 175.706 175.510 0.085 0.000 1.155 39 N CA 0.139 53.238 53.050 0.082 0.000 0.967 39 N CB 1.933 40.470 38.487 0.085 0.000 1.092 39 N HN 0.217 nan 8.380 nan 0.000 0.457 40 V N -1.145 118.792 119.914 0.039 0.000 3.074 40 V HA 0.736 4.856 4.120 -0.000 0.000 0.314 40 V C -0.331 175.756 176.094 -0.012 0.000 1.117 40 V CA -0.888 61.442 62.300 0.050 0.000 1.014 40 V CB 1.935 33.782 31.823 0.040 0.000 1.057 40 V HN 0.215 nan 8.190 nan 0.000 0.438 41 V N 3.023 122.940 119.914 0.004 0.000 2.487 41 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 41 V C -0.368 175.712 176.094 -0.024 0.000 1.028 41 V CA -0.359 61.921 62.300 -0.032 0.000 0.860 41 V CB 1.316 33.128 31.823 -0.018 0.000 0.991 41 V HN 0.804 nan 8.190 nan 0.000 0.427 42 L N 3.686 124.876 121.223 -0.056 0.000 2.346 42 L HA 0.927 5.267 4.340 -0.000 0.000 0.274 42 L C 0.185 177.052 176.870 -0.004 0.000 1.007 42 L CA -0.673 54.153 54.840 -0.024 0.000 0.818 42 L CB 2.075 44.114 42.059 -0.033 0.000 1.284 42 L HN 0.735 nan 8.230 nan 0.000 0.424 43 A N 0.682 123.514 122.820 0.021 0.000 2.320 43 A HA 0.553 4.873 4.320 -0.000 0.000 0.334 43 A C -0.445 177.172 177.584 0.054 0.000 1.147 43 A CA -0.424 51.633 52.037 0.033 0.000 0.820 43 A CB 0.667 19.681 19.000 0.024 0.000 1.218 43 A HN 0.869 nan 8.150 nan 0.000 0.482 44 D N -0.555 119.885 120.400 0.066 0.000 2.735 44 D HA -0.149 4.490 4.640 -0.000 0.000 0.235 44 D C 0.345 176.707 176.300 0.103 0.000 1.175 44 D CA 1.511 55.556 54.000 0.074 0.000 0.683 44 D CB -1.302 39.528 40.800 0.050 0.000 1.008 44 D HN 0.986 nan 8.370 nan 0.000 0.416 45 A N 1.069 123.983 122.820 0.157 0.000 2.264 45 A HA 0.643 4.963 4.320 -0.000 0.000 0.304 45 A C 0.556 178.320 177.584 0.300 0.000 1.100 45 A CA -0.500 51.671 52.037 0.224 0.000 0.839 45 A CB 1.085 20.221 19.000 0.226 0.000 1.121 45 A HN 0.250 nan 8.150 nan 0.000 0.496 46 E N 0.843 121.234 120.200 0.320 0.000 2.314 46 E HA 0.535 4.885 4.350 -0.000 0.000 0.272 46 E C -1.092 175.711 176.600 0.339 0.000 0.884 46 E CA -0.743 55.815 56.400 0.264 0.000 0.753 46 E CB 1.617 31.387 29.700 0.117 0.000 1.213 46 E HN 0.636 nan 8.360 nan 0.000 0.432 47 M N 3.941 123.713 119.600 0.287 0.000 2.188 47 M HA 0.412 4.892 4.480 -0.000 0.000 0.357 47 M C -1.518 174.750 176.300 -0.053 0.000 1.204 47 M CA -0.463 54.864 55.300 0.046 0.000 1.095 47 M CB 0.567 33.267 32.600 0.166 0.000 1.604 47 M HN 0.623 nan 8.290 nan 0.000 0.464 48 I N 4.334 124.811 120.570 -0.155 0.000 2.474 48 I HA 0.412 4.582 4.170 -0.000 0.000 0.294 48 I C -0.651 175.253 176.117 -0.355 0.000 1.005 48 I CA -0.607 60.588 61.300 -0.175 0.000 1.113 48 I CB 1.992 39.925 38.000 -0.112 0.000 1.289 48 I HN 0.657 nan 8.210 nan 0.000 0.436 49 Q N 6.047 125.602 119.800 -0.409 0.000 2.271 49 Q HA 0.154 4.494 4.340 -0.000 0.000 0.268 49 Q C -0.384 175.398 176.000 -0.363 0.000 1.021 49 Q CA -0.369 55.039 55.803 -0.659 0.000 0.802 49 Q CB 1.713 29.881 28.738 -0.950 0.000 1.282 49 Q HN 0.795 nan 8.270 nan 0.000 0.431 50 D N 2.617 122.837 120.400 -0.300 0.000 3.059 50 D HA -0.210 4.429 4.640 -0.000 0.000 0.220 50 D C 0.574 176.797 176.300 -0.129 0.000 1.169 50 D CA 1.928 55.824 54.000 -0.174 0.000 0.902 50 D CB -0.908 39.802 40.800 -0.149 0.000 1.116 50 D HN 1.203 nan 8.370 nan 0.000 0.417 51 G N 0.548 109.265 108.800 -0.137 0.000 2.176 51 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 51 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 51 G C -0.057 174.792 174.900 -0.085 0.000 0.979 51 G CA 0.877 45.920 45.100 -0.093 0.000 0.641 51 G HN 0.702 nan 8.290 nan 0.000 0.530 52 E N 0.364 120.500 120.200 -0.108 0.000 2.187 52 E HA 0.549 4.899 4.350 -0.000 0.000 0.268 52 E C 0.345 176.889 176.600 -0.093 0.000 0.896 52 E CA -0.860 55.489 56.400 -0.086 0.000 0.766 52 E CB 1.813 31.466 29.700 -0.079 0.000 1.142 52 E HN 0.134 nan 8.360 nan 0.000 0.408 53 V N 4.873 124.750 119.914 -0.061 0.000 2.599 53 V HA -0.033 4.087 4.120 -0.000 0.000 0.300 53 V C 1.170 177.232 176.094 -0.053 0.000 1.034 53 V CA 0.410 62.681 62.300 -0.048 0.000 1.115 53 V CB 0.809 32.616 31.823 -0.027 0.000 0.934 53 V HN 0.702 nan 8.190 nan 0.000 0.485 54 V N 1.327 121.213 119.914 -0.047 0.000 3.604 54 V HA 0.487 4.607 4.120 -0.000 0.000 0.277 54 V C 0.299 176.378 176.094 -0.026 0.000 1.399 54 V CA 0.284 62.566 62.300 -0.030 0.000 1.034 54 V CB -0.230 31.583 31.823 -0.017 0.000 0.824 54 V HN 0.803 nan 8.190 nan 0.000 0.439 55 K N 0.233 120.604 120.400 -0.049 0.000 2.625 55 K HA 0.607 4.927 4.320 -0.000 0.000 0.284 55 K C -1.480 174.948 176.600 -0.286 0.000 0.984 55 K CA -0.662 55.519 56.287 -0.178 0.000 0.865 55 K CB 2.362 34.751 32.500 -0.185 0.000 1.468 55 K HN 0.212 nan 8.250 nan 0.000 0.407 56 R N 1.717 121.934 120.500 -0.471 0.000 2.750 56 R HA 0.495 4.835 4.340 -0.000 0.000 0.281 56 R C -1.466 174.482 176.300 -0.586 0.000 0.972 56 R CA -0.873 55.013 56.100 -0.358 0.000 0.912 56 R CB 1.573 31.793 30.300 -0.134 0.000 1.187 56 R HN 0.467 nan 8.270 nan 0.000 0.464 57 Y N -1.282 119.066 120.300 0.079 0.000 2.457 57 Y HA 0.298 4.848 4.550 -0.000 0.000 0.343 57 Y C 1.089 177.011 175.900 0.036 0.000 0.994 57 Y CA -0.931 57.203 58.100 0.056 0.000 1.031 57 Y CB 2.055 40.550 38.460 0.058 0.000 1.246 57 Y HN 0.824 nan 8.280 nan 0.000 0.449 58 G N 1.451 110.348 108.800 0.161 0.000 2.402 58 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 58 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 58 G C 0.039 174.992 174.900 0.088 0.000 1.162 58 G CA 0.641 45.798 45.100 0.096 0.000 0.777 58 G HN 0.435 nan 8.290 nan 0.000 0.539 59 K N -0.934 119.521 120.400 0.090 0.000 2.525 59 K HA 0.651 4.971 4.320 -0.000 0.000 0.254 59 K C -2.042 174.553 176.600 -0.008 0.000 0.934 59 K CA -0.751 55.557 56.287 0.035 0.000 0.802 59 K CB 2.068 34.578 32.500 0.016 0.000 1.295 59 K HN 0.038 nan 8.250 nan 0.000 0.433 60 I N 3.671 124.190 120.570 -0.086 0.000 2.692 60 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 60 I C -1.608 174.378 176.117 -0.219 0.000 1.200 60 I CA -0.967 60.203 61.300 -0.215 0.000 1.036 60 I CB 2.046 39.780 38.000 -0.444 0.000 1.258 60 I HN 0.381 nan 8.210 nan 0.000 0.421 61 V N 7.985 127.776 119.914 -0.205 0.000 2.347 61 V HA 0.451 4.571 4.120 -0.000 0.000 0.280 61 V C 0.040 176.010 176.094 -0.208 0.000 1.021 61 V CA -0.330 61.876 62.300 -0.158 0.000 0.847 61 V CB 1.289 33.055 31.823 -0.095 0.000 0.990 61 V HN 0.431 nan 8.190 nan 0.000 0.444 62 I N 5.235 125.681 120.570 -0.206 0.000 2.354 62 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 62 I C 0.532 176.600 176.117 -0.082 0.000 0.989 62 I CA -0.570 60.607 61.300 -0.205 0.000 1.188 62 I CB 1.382 39.217 38.000 -0.275 0.000 1.342 62 I HN 0.462 nan 8.210 nan 0.000 0.457 63 R N 3.746 124.214 120.500 -0.054 0.000 2.347 63 R HA 0.161 4.501 4.340 -0.000 0.000 0.304 63 R C 1.323 177.628 176.300 0.009 0.000 1.072 63 R CA -0.017 56.074 56.100 -0.014 0.000 0.980 63 R CB 0.883 31.172 30.300 -0.018 0.000 0.986 63 R HN 0.928 nan 8.270 nan 0.000 0.448 64 G N 2.121 110.941 108.800 0.032 0.000 2.462 64 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 64 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 64 G C 0.999 175.918 174.900 0.033 0.000 1.121 64 G CA 0.460 45.586 45.100 0.043 0.000 0.758 64 G HN 0.724 nan 8.290 nan 0.000 0.559 65 D N 0.772 121.182 120.400 0.017 0.000 2.221 65 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 65 D C 1.364 177.672 176.300 0.013 0.000 0.982 65 D CA 0.747 54.752 54.000 0.008 0.000 0.857 65 D CB -0.042 40.752 40.800 -0.011 0.000 0.934 65 D HN 0.284 nan 8.370 nan 0.000 0.475 66 N N 0.035 118.748 118.700 0.020 0.000 2.280 66 N HA 0.015 4.755 4.740 -0.000 0.000 0.192 66 N C -0.062 175.477 175.510 0.048 0.000 1.109 66 N CA 0.000 53.068 53.050 0.029 0.000 0.855 66 N CB 1.528 40.034 38.487 0.031 0.000 0.974 66 N HN 0.021 nan 8.380 nan 0.000 0.482 67 V N 2.259 122.202 119.914 0.048 0.000 2.498 67 V HA 0.064 4.184 4.120 -0.000 0.000 0.279 67 V C 1.370 177.492 176.094 0.046 0.000 1.048 67 V CA -0.321 62.014 62.300 0.058 0.000 0.967 67 V CB 1.753 33.609 31.823 0.055 0.000 0.988 67 V HN 0.052 nan 8.190 nan 0.000 0.473 68 L N 5.187 126.440 121.223 0.051 0.000 2.145 68 L HA 0.608 4.948 4.340 -0.000 0.000 0.201 68 L C 0.767 177.657 176.870 0.034 0.000 1.075 68 L CA 1.835 56.698 54.840 0.039 0.000 0.773 68 L CB -0.053 42.030 42.059 0.040 0.000 0.936 68 L HN 0.788 nan 8.230 nan 0.000 0.451 69 A N -1.282 121.561 122.820 0.039 0.000 2.586 69 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 69 A C -1.517 176.087 177.584 0.035 0.000 1.086 69 A CA -0.474 51.581 52.037 0.030 0.000 0.665 69 A CB 0.802 19.816 19.000 0.024 0.000 1.279 69 A HN 0.033 nan 8.150 nan 0.000 0.423 70 I N 0.668 121.251 120.570 0.021 0.000 2.569 70 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 70 I C -0.288 175.835 176.117 0.009 0.000 1.088 70 I CA -0.435 60.876 61.300 0.019 0.000 1.047 70 I CB 2.314 40.316 38.000 0.004 0.000 1.237 70 I HN 0.528 nan 8.210 nan 0.000 0.421 71 S N 6.811 122.520 115.700 0.014 0.000 2.561 71 S HA 0.633 5.103 4.470 -0.000 0.000 0.303 71 S C -2.767 171.836 174.600 0.006 0.000 1.110 71 S CA -1.478 56.727 58.200 0.007 0.000 1.034 71 S CB 1.720 64.927 63.200 0.012 0.000 1.010 71 S HN 0.183 nan 8.310 nan 0.000 0.482 72 P HA 0.258 nan 4.420 nan 0.000 0.276 72 P C -0.195 177.107 177.300 0.002 0.000 1.235 72 P CA -0.115 62.983 63.100 -0.003 0.000 0.772 72 P CB 0.745 32.438 31.700 -0.012 0.000 0.871 73 T N 0.000 114.558 114.554 0.006 0.000 0.000 73 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 73 T CA 0.000 62.105 62.100 0.008 0.000 0.000 73 T CB 0.000 68.875 68.868 0.012 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000