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_K 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 0.000 176.595 176.600 -0.008 0.000 0.000 3 E CA 0.000 56.397 56.400 -0.005 0.000 0.000 3 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 4 R N 1.643 122.137 120.500 -0.010 0.000 2.679 4 R HA 0.223 4.563 4.340 -0.000 0.000 0.269 4 R C -1.788 174.499 176.300 -0.021 0.000 1.076 4 R CA -1.343 54.750 56.100 -0.013 0.000 1.160 4 R CB 0.157 30.450 30.300 -0.012 0.000 1.054 4 R HN -0.124 nan 8.270 nan 0.000 0.507 5 P HA -0.201 nan 4.420 nan 0.000 0.216 5 P C 1.126 178.388 177.300 -0.062 0.000 1.157 5 P CA 1.092 64.172 63.100 -0.034 0.000 0.880 5 P CB 0.137 31.824 31.700 -0.022 0.000 0.791 6 L N -0.726 120.463 121.223 -0.057 0.000 2.201 6 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 6 L C 1.600 178.416 176.870 -0.090 0.000 1.105 6 L CA 1.872 56.656 54.840 -0.094 0.000 0.775 6 L CB -1.128 40.913 42.059 -0.031 0.000 0.913 6 L HN -0.102 nan 8.230 nan 0.000 0.440 7 D N -1.254 119.121 120.400 -0.041 0.000 2.123 7 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 7 D C 2.331 178.624 176.300 -0.012 0.000 0.976 7 D CA 1.311 55.309 54.000 -0.004 0.000 0.831 7 D CB -0.084 40.716 40.800 -0.001 0.000 0.974 7 D HN 0.180 nan 8.370 nan 0.000 0.469 8 V N 1.435 121.323 119.914 -0.042 0.000 2.295 8 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 8 V C 2.542 178.579 176.094 -0.095 0.000 1.049 8 V CA 1.089 63.358 62.300 -0.052 0.000 1.024 8 V CB -0.324 31.471 31.823 -0.046 0.000 0.648 8 V HN 0.184 nan 8.190 nan 0.000 0.447 9 I N -0.416 120.055 120.570 -0.165 0.000 2.286 9 I HA -0.263 3.906 4.170 -0.000 0.000 0.248 9 I C 2.522 178.424 176.117 -0.358 0.000 1.115 9 I CA 1.879 63.007 61.300 -0.288 0.000 1.392 9 I CB -0.513 37.225 38.000 -0.437 0.000 1.065 9 I HN 0.406 nan 8.210 nan 0.000 0.418 10 H N 1.026 119.857 119.070 -0.398 0.000 2.389 10 H HA -0.136 4.421 4.556 0.001 0.000 0.299 10 H C 2.233 177.531 175.328 -0.051 0.000 1.081 10 H CA 1.584 57.518 56.048 -0.189 0.000 1.345 10 H CB 0.022 29.765 29.762 -0.032 0.000 1.393 10 H HN -0.019 nan 8.280 nan 0.000 0.520 11 R N -0.332 120.119 120.500 -0.081 0.000 2.193 11 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 11 R C 1.721 177.957 176.300 -0.106 0.000 1.110 11 R CA 1.246 57.294 56.100 -0.086 0.000 0.988 11 R CB -0.002 30.282 30.300 -0.026 0.000 0.871 11 R HN 0.189 nan 8.270 nan 0.000 0.458 12 S N -0.088 115.546 115.700 -0.110 0.000 2.593 12 S HA 0.167 4.637 4.470 -0.000 0.000 0.217 12 S C 0.217 174.774 174.600 -0.073 0.000 0.966 12 S CA -0.245 57.907 58.200 -0.080 0.000 0.914 12 S CB 0.009 63.168 63.200 -0.069 0.000 0.776 12 S HN 0.199 nan 8.310 nan 0.000 0.523 13 L N 2.616 123.776 121.223 -0.105 0.000 2.559 13 L HA -0.026 4.314 4.340 -0.000 0.000 0.282 13 L C 0.437 177.278 176.870 -0.048 0.000 1.232 13 L CA 0.240 55.044 54.840 -0.061 0.000 0.885 13 L CB 0.061 42.060 42.059 -0.100 0.000 1.131 13 L HN 0.214 nan 8.230 nan 0.000 0.498 14 D N 0.850 121.238 120.400 -0.021 0.000 3.059 14 D HA -0.179 4.461 4.640 -0.000 0.000 0.220 14 D C -0.097 176.194 176.300 -0.015 0.000 1.169 14 D CA 1.287 55.278 54.000 -0.015 0.000 0.902 14 D CB -0.652 40.136 40.800 -0.019 0.000 1.116 14 D HN 0.557 nan 8.370 nan 0.000 0.417 15 K N -0.027 120.363 120.400 -0.016 0.000 2.340 15 K HA 0.425 4.745 4.320 -0.000 0.000 0.244 15 K C -0.516 176.081 176.600 -0.005 0.000 0.973 15 K CA -0.869 55.410 56.287 -0.013 0.000 0.828 15 K CB 1.690 34.178 32.500 -0.020 0.000 1.226 15 K HN -0.149 nan 8.250 nan 0.000 0.437 16 D N 1.252 121.652 120.400 -0.000 0.000 2.389 16 D HA 0.233 4.872 4.640 -0.000 0.000 0.247 16 D C -0.949 175.355 176.300 0.007 0.000 1.128 16 D CA -0.130 53.874 54.000 0.007 0.000 0.884 16 D CB 0.744 41.550 40.800 0.010 0.000 1.194 16 D HN 0.273 nan 8.370 nan 0.000 0.441 17 V N 1.330 121.254 119.914 0.015 0.000 3.114 17 V HA 0.662 4.782 4.120 -0.000 0.000 0.308 17 V C -1.370 174.744 176.094 0.034 0.000 1.168 17 V CA -1.204 61.106 62.300 0.016 0.000 1.015 17 V CB 1.589 33.417 31.823 0.009 0.000 1.050 17 V HN 0.488 nan 8.190 nan 0.000 0.433 18 L N 2.899 124.142 121.223 0.034 0.000 2.313 18 L HA 0.830 5.170 4.340 -0.000 0.000 0.283 18 L C -0.704 176.202 176.870 0.059 0.000 1.013 18 L CA -0.247 54.622 54.840 0.049 0.000 0.816 18 L CB 1.721 43.801 42.059 0.036 0.000 1.236 18 L HN 0.647 nan 8.230 nan 0.000 0.419 19 V N 6.979 126.951 119.914 0.096 0.000 2.313 19 V HA 0.415 4.535 4.120 -0.000 0.000 0.278 19 V C 0.233 176.401 176.094 0.123 0.000 1.017 19 V CA -0.423 61.944 62.300 0.111 0.000 0.823 19 V CB 1.059 32.969 31.823 0.145 0.000 1.010 19 V HN 0.618 nan 8.190 nan 0.000 0.443 20 I N 6.331 126.954 120.570 0.088 0.000 2.371 20 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 20 I C -0.028 176.149 176.117 0.101 0.000 1.028 20 I CA 0.045 61.394 61.300 0.082 0.000 1.345 20 I CB 0.894 38.928 38.000 0.058 0.000 1.407 20 I HN 0.420 nan 8.210 nan 0.000 0.501 21 L N 5.166 126.462 121.223 0.121 0.000 2.293 21 L HA 0.555 4.895 4.340 -0.000 0.000 0.264 21 L C -0.052 176.889 176.870 0.119 0.000 1.029 21 L CA -1.238 53.688 54.840 0.143 0.000 0.897 21 L CB 0.744 42.931 42.059 0.213 0.000 1.497 21 L HN 0.385 nan 8.230 nan 0.000 0.495 22 K N -0.083 120.379 120.400 0.104 0.000 2.117 22 K HA 0.312 4.632 4.320 -0.000 0.000 0.240 22 K C -0.059 176.551 176.600 0.017 0.000 1.031 22 K CA -0.512 55.805 56.287 0.050 0.000 0.909 22 K CB 0.261 32.777 32.500 0.026 0.000 1.097 22 K HN 0.401 nan 8.250 nan 0.000 0.492 23 K N -0.912 119.461 120.400 -0.044 0.000 3.547 23 K HA -0.205 4.115 4.320 -0.000 0.000 0.309 23 K C 0.628 177.174 176.600 -0.090 0.000 1.324 23 K CA 1.215 57.425 56.287 -0.129 0.000 0.988 23 K CB -2.343 29.965 32.500 -0.321 0.000 1.261 23 K HN 1.098 nan 8.250 nan 0.000 0.444 24 G N 0.680 109.485 108.800 0.008 0.000 2.137 24 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.237 24 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.237 24 G C 0.008 175.004 174.900 0.160 0.000 1.002 24 G CA 0.312 45.443 45.100 0.051 0.000 0.702 24 G HN 0.349 nan 8.290 nan 0.000 0.515 25 F N 0.704 120.624 119.950 -0.051 0.000 2.385 25 F HA 0.579 5.106 4.527 -0.001 0.000 0.336 25 F C 0.771 176.509 175.800 -0.103 0.000 1.100 25 F CA -0.595 57.346 58.000 -0.098 0.000 1.116 25 F CB 0.980 39.918 39.000 -0.103 0.000 1.166 25 F HN 0.161 nan 8.300 nan 0.000 0.511 26 E N 2.910 123.026 120.200 -0.140 0.000 2.390 26 E HA 0.336 4.686 4.350 -0.000 0.000 0.277 26 E C -1.743 174.649 176.600 -0.347 0.000 0.939 26 E CA -0.795 55.523 56.400 -0.137 0.000 0.769 26 E CB 2.948 32.630 29.700 -0.030 0.000 1.251 26 E HN 0.360 nan 8.360 nan 0.000 0.450 27 F N 0.818 120.737 119.950 -0.052 0.000 2.532 27 F HA 0.538 5.065 4.527 0.000 0.000 0.321 27 F C 0.086 175.875 175.800 -0.018 0.000 1.089 27 F CA -0.756 57.215 58.000 -0.048 0.000 0.926 27 F CB 2.099 41.066 39.000 -0.055 0.000 1.168 27 F HN 0.108 nan 8.300 nan 0.000 0.459 28 R N 1.707 122.333 120.500 0.210 0.000 2.628 28 R HA 0.805 5.145 4.340 -0.000 0.000 0.288 28 R C -0.929 175.441 176.300 0.117 0.000 0.980 28 R CA -0.555 55.617 56.100 0.118 0.000 0.891 28 R CB 2.012 32.353 30.300 0.067 0.000 1.188 28 R HN 0.901 nan 8.270 nan 0.000 0.450 29 G N 2.169 111.014 108.800 0.076 0.000 2.342 29 G HA2 0.152 4.111 3.960 -0.000 0.000 0.297 29 G HA3 0.152 4.111 3.960 -0.000 0.000 0.297 29 G C -1.887 173.033 174.900 0.033 0.000 1.313 29 G CA -1.004 44.131 45.100 0.058 0.000 0.830 29 G HN 0.523 nan 8.290 nan 0.000 0.506 30 R N 0.016 120.530 120.500 0.024 0.000 2.234 30 R HA 0.502 4.841 4.340 -0.000 0.000 0.324 30 R C -0.358 175.948 176.300 0.010 0.000 1.054 30 R CA -0.648 55.460 56.100 0.014 0.000 0.912 30 R CB 0.750 31.057 30.300 0.011 0.000 1.030 30 R HN 0.481 nan 8.270 nan 0.000 0.455 31 L N 7.305 128.533 121.223 0.009 0.000 2.418 31 L HA 0.172 4.512 4.340 -0.000 0.000 0.274 31 L C 0.479 177.363 176.870 0.024 0.000 1.135 31 L CA 0.597 55.447 54.840 0.016 0.000 0.870 31 L CB 0.815 42.882 42.059 0.014 0.000 1.154 31 L HN 0.827 nan 8.230 nan 0.000 0.462 32 I N 1.650 122.238 120.570 0.030 0.000 4.240 32 I HA 0.676 4.845 4.170 -0.000 0.000 0.331 32 I C 0.527 176.668 176.117 0.040 0.000 1.381 32 I CA 0.042 61.358 61.300 0.026 0.000 1.136 32 I CB 0.287 38.291 38.000 0.007 0.000 1.137 32 I HN 0.623 nan 8.210 nan 0.000 0.411 33 G N 0.978 109.826 108.800 0.080 0.000 2.523 33 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 33 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 33 G C -1.916 173.076 174.900 0.154 0.000 1.450 33 G CA -0.356 44.777 45.100 0.054 0.000 0.790 33 G HN 0.381 nan 8.290 nan 0.000 0.496 34 Y N -1.114 119.190 120.300 0.005 0.000 2.774 34 Y HA 0.723 5.273 4.550 -0.001 0.000 0.346 34 Y C -1.530 174.372 175.900 0.004 0.000 1.222 34 Y CA -1.057 57.046 58.100 0.005 0.000 1.088 34 Y CB 0.947 39.415 38.460 0.014 0.000 1.354 34 Y HN 0.881 nan 8.280 nan 0.000 0.455 35 D N 0.450 120.912 120.400 0.103 0.000 2.614 35 D HA 0.303 4.943 4.640 -0.000 0.000 0.264 35 D C 0.251 176.601 176.300 0.084 0.000 1.092 35 D CA -0.727 53.266 54.000 -0.011 0.000 1.071 35 D CB 1.293 42.072 40.800 -0.034 0.000 1.443 35 D HN 0.703 nan 8.370 nan 0.000 0.528 36 I N -0.048 120.464 120.570 -0.096 0.000 2.530 36 I HA -0.216 3.954 4.170 -0.000 0.000 0.257 36 I C 1.151 177.184 176.117 -0.140 0.000 1.179 36 I CA 1.546 62.766 61.300 -0.133 0.000 1.440 36 I CB -0.349 37.500 38.000 -0.252 0.000 1.087 36 I HN 0.357 nan 8.210 nan 0.000 0.440 37 H N 0.852 119.957 119.070 0.059 0.000 2.547 37 H HA 0.234 4.789 4.556 -0.001 0.000 0.266 37 H C 1.211 176.567 175.328 0.047 0.000 0.988 37 H CA 0.609 56.681 56.048 0.041 0.000 1.147 37 H CB 0.100 29.878 29.762 0.026 0.000 1.365 37 H HN 0.324 nan 8.280 nan 0.000 0.589 38 L N 0.250 121.564 121.223 0.151 0.000 4.406 38 L HA -0.217 4.123 4.340 -0.000 0.000 0.406 38 L C -0.425 176.511 176.870 0.109 0.000 1.133 38 L CA 0.015 54.924 54.840 0.115 0.000 0.974 38 L CB -1.559 40.545 42.059 0.075 0.000 2.152 38 L HN 0.285 nan 8.230 nan 0.000 0.736 39 N N 1.000 119.779 118.700 0.130 0.000 2.530 39 N HA 0.555 5.294 4.740 -0.000 0.000 0.273 39 N C 0.123 175.683 175.510 0.083 0.000 1.173 39 N CA 0.210 53.308 53.050 0.081 0.000 0.967 39 N CB 1.915 40.450 38.487 0.079 0.000 1.109 39 N HN 0.206 nan 8.380 nan 0.000 0.453 40 V N -1.343 118.591 119.914 0.034 0.000 3.102 40 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 40 V C -0.383 175.697 176.094 -0.022 0.000 1.135 40 V CA -0.887 61.439 62.300 0.044 0.000 1.022 40 V CB 1.926 33.769 31.823 0.033 0.000 1.056 40 V HN 0.215 nan 8.190 nan 0.000 0.436 41 V N 3.310 123.220 119.914 -0.006 0.000 2.487 41 V HA 0.588 4.707 4.120 -0.000 0.000 0.298 41 V C -0.324 175.745 176.094 -0.041 0.000 1.028 41 V CA -0.367 61.906 62.300 -0.046 0.000 0.860 41 V CB 1.340 33.146 31.823 -0.028 0.000 0.991 41 V HN 0.807 nan 8.190 nan 0.000 0.427 42 L N 3.660 124.837 121.223 -0.077 0.000 2.354 42 L HA 0.933 5.273 4.340 -0.000 0.000 0.269 42 L C 0.121 176.976 176.870 -0.025 0.000 1.005 42 L CA -0.699 54.113 54.840 -0.046 0.000 0.819 42 L CB 2.093 44.114 42.059 -0.063 0.000 1.311 42 L HN 0.721 nan 8.230 nan 0.000 0.423 43 A N 0.530 123.351 122.820 0.002 0.000 2.337 43 A HA 0.555 4.875 4.320 -0.000 0.000 0.331 43 A C -0.538 177.067 177.584 0.034 0.000 1.137 43 A CA -0.442 51.605 52.037 0.016 0.000 0.807 43 A CB 0.693 19.700 19.000 0.011 0.000 1.250 43 A HN 0.874 nan 8.150 nan 0.000 0.468 44 D N -0.445 119.982 120.400 0.045 0.000 2.802 44 D HA -0.145 4.495 4.640 -0.000 0.000 0.229 44 D C 0.326 176.669 176.300 0.072 0.000 1.203 44 D CA 1.502 55.532 54.000 0.050 0.000 0.712 44 D CB -1.218 39.600 40.800 0.031 0.000 0.973 44 D HN 0.980 nan 8.370 nan 0.000 0.407 45 A N 0.776 123.668 122.820 0.120 0.000 2.269 45 A HA 0.680 5.000 4.320 -0.000 0.000 0.319 45 A C 0.300 178.025 177.584 0.235 0.000 1.110 45 A CA -0.441 51.702 52.037 0.177 0.000 0.847 45 A CB 1.530 20.640 19.000 0.183 0.000 1.161 45 A HN 0.161 nan 8.150 nan 0.000 0.497 46 E N 0.255 120.608 120.200 0.254 0.000 2.292 46 E HA 0.355 4.704 4.350 -0.000 0.000 0.272 46 E C -1.276 175.430 176.600 0.178 0.000 0.881 46 E CA -0.424 56.081 56.400 0.175 0.000 0.754 46 E CB 2.262 31.996 29.700 0.057 0.000 1.201 46 E HN 0.689 nan 8.360 nan 0.000 0.425 47 M N 4.604 124.233 119.600 0.048 0.000 2.113 47 M HA 0.429 4.909 4.480 -0.000 0.000 0.352 47 M C -1.522 174.579 176.300 -0.332 0.000 1.170 47 M CA -0.299 54.754 55.300 -0.412 0.000 1.053 47 M CB 0.354 32.695 32.600 -0.432 0.000 1.601 47 M HN 0.511 nan 8.290 nan 0.000 0.459 48 I N 4.388 124.740 120.570 -0.364 0.000 2.433 48 I HA 0.361 4.530 4.170 -0.000 0.000 0.292 48 I C -0.593 175.455 176.117 -0.115 0.000 1.001 48 I CA -0.583 60.611 61.300 -0.175 0.000 1.119 48 I CB 2.061 40.006 38.000 -0.090 0.000 1.289 48 I HN 0.651 nan 8.210 nan 0.000 0.438 49 Q N 5.699 125.517 119.800 0.031 0.000 2.309 49 Q HA 0.204 4.544 4.340 -0.000 0.000 0.270 49 Q C -1.151 174.908 176.000 0.098 0.000 1.023 49 Q CA -0.524 55.400 55.803 0.202 0.000 0.758 49 Q CB 1.213 30.166 28.738 0.358 0.000 1.247 49 Q HN 0.616 nan 8.270 nan 0.000 0.455 50 D N 3.720 124.167 120.400 0.079 0.000 2.686 50 D HA -0.239 4.400 4.640 -0.000 0.000 0.235 50 D C 0.767 177.083 176.300 0.026 0.000 1.160 50 D CA 1.647 55.671 54.000 0.040 0.000 0.645 50 D CB -1.134 39.683 40.800 0.029 0.000 1.039 50 D HN 1.101 nan 8.370 nan 0.000 0.423 51 G N -0.225 108.588 108.800 0.021 0.000 2.304 51 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.252 51 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.252 51 G C 0.153 175.056 174.900 0.005 0.000 1.014 51 G CA 0.543 45.650 45.100 0.011 0.000 0.619 51 G HN 0.509 nan 8.290 nan 0.000 0.525 52 E N 0.524 120.730 120.200 0.011 0.000 2.259 52 E HA 0.466 4.815 4.350 -0.000 0.000 0.281 52 E C 0.094 176.688 176.600 -0.010 0.000 1.027 52 E CA -0.596 55.807 56.400 0.004 0.000 0.838 52 E CB 2.107 31.815 29.700 0.014 0.000 1.066 52 E HN 0.120 nan 8.360 nan 0.000 0.401 53 V N 4.443 124.345 119.914 -0.020 0.000 2.470 53 V HA -0.032 4.088 4.120 -0.000 0.000 0.276 53 V C 1.119 177.188 176.094 -0.041 0.000 1.040 53 V CA 0.118 62.394 62.300 -0.039 0.000 1.008 53 V CB 0.848 32.650 31.823 -0.034 0.000 0.990 53 V HN 0.670 nan 8.190 nan 0.000 0.477 54 V N 2.002 121.880 119.914 -0.060 0.000 3.661 54 V HA 0.507 4.627 4.120 -0.000 0.000 0.271 54 V C 0.361 176.410 176.094 -0.075 0.000 1.315 54 V CA 0.360 62.634 62.300 -0.043 0.000 1.072 54 V CB -0.035 31.787 31.823 -0.002 0.000 0.830 54 V HN 0.708 nan 8.190 nan 0.000 0.443 55 K N 0.153 120.479 120.400 -0.124 0.000 2.598 55 K HA 0.598 4.917 4.320 -0.000 0.000 0.271 55 K C -1.272 175.120 176.600 -0.347 0.000 0.947 55 K CA -0.442 55.697 56.287 -0.245 0.000 0.854 55 K CB 2.075 34.432 32.500 -0.239 0.000 1.401 55 K HN 0.259 nan 8.250 nan 0.000 0.415 56 R N 2.221 122.416 120.500 -0.510 0.000 2.670 56 R HA 0.516 4.856 4.340 -0.000 0.000 0.289 56 R C -1.233 174.693 176.300 -0.622 0.000 0.965 56 R CA -0.928 54.942 56.100 -0.382 0.000 0.899 56 R CB 1.532 31.731 30.300 -0.169 0.000 1.173 56 R HN 0.514 nan 8.270 nan 0.000 0.456 57 Y N -1.245 119.079 120.300 0.040 0.000 2.492 57 Y HA 0.306 4.856 4.550 0.000 0.000 0.346 57 Y C 1.164 177.070 175.900 0.009 0.000 0.997 57 Y CA -0.900 57.214 58.100 0.024 0.000 1.025 57 Y CB 2.013 40.486 38.460 0.022 0.000 1.263 57 Y HN 0.812 nan 8.280 nan 0.000 0.454 58 G N 1.268 110.152 108.800 0.139 0.000 2.403 58 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.216 58 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.216 58 G C 0.031 174.973 174.900 0.070 0.000 1.154 58 G CA 0.564 45.711 45.100 0.078 0.000 0.784 58 G HN 0.445 nan 8.290 nan 0.000 0.538 59 K N -0.913 119.532 120.400 0.075 0.000 2.535 59 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 59 K C -2.108 174.477 176.600 -0.025 0.000 0.942 59 K CA -0.778 55.520 56.287 0.019 0.000 0.798 59 K CB 1.998 34.500 32.500 0.004 0.000 1.267 59 K HN 0.021 nan 8.250 nan 0.000 0.434 60 I N 3.888 124.392 120.570 -0.109 0.000 2.656 60 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 60 I C -1.565 174.405 176.117 -0.246 0.000 1.144 60 I CA -0.998 60.153 61.300 -0.249 0.000 1.038 60 I CB 2.131 39.834 38.000 -0.494 0.000 1.244 60 I HN 0.406 nan 8.210 nan 0.000 0.420 61 V N 8.063 127.841 119.914 -0.228 0.000 2.347 61 V HA 0.445 4.564 4.120 -0.000 0.000 0.280 61 V C 0.011 175.973 176.094 -0.219 0.000 1.021 61 V CA -0.318 61.878 62.300 -0.173 0.000 0.847 61 V CB 1.261 33.020 31.823 -0.106 0.000 0.990 61 V HN 0.424 nan 8.190 nan 0.000 0.444 62 I N 5.304 125.743 120.570 -0.219 0.000 2.354 62 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 62 I C 0.533 176.598 176.117 -0.085 0.000 0.989 62 I CA -0.594 60.579 61.300 -0.212 0.000 1.188 62 I CB 1.385 39.209 38.000 -0.294 0.000 1.342 62 I HN 0.446 nan 8.210 nan 0.000 0.457 63 R N 3.712 124.182 120.500 -0.049 0.000 2.401 63 R HA 0.153 4.493 4.340 -0.000 0.000 0.299 63 R C 1.341 177.650 176.300 0.016 0.000 1.064 63 R CA 0.012 56.106 56.100 -0.010 0.000 1.000 63 R CB 0.856 31.149 30.300 -0.010 0.000 0.973 63 R HN 0.933 nan 8.270 nan 0.000 0.438 64 G N 2.142 110.963 108.800 0.036 0.000 2.462 64 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 64 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 64 G C 1.025 175.951 174.900 0.044 0.000 1.121 64 G CA 0.474 45.604 45.100 0.051 0.000 0.758 64 G HN 0.715 nan 8.290 nan 0.000 0.559 65 D N 0.797 121.215 120.400 0.031 0.000 2.265 65 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 65 D C 1.523 177.844 176.300 0.035 0.000 0.977 65 D CA 0.721 54.736 54.000 0.025 0.000 0.871 65 D CB -0.133 40.670 40.800 0.006 0.000 0.925 65 D HN 0.314 nan 8.370 nan 0.000 0.485 66 N N -0.203 118.526 118.700 0.047 0.000 2.299 66 N HA 0.007 4.747 4.740 -0.000 0.000 0.187 66 N C 0.059 175.616 175.510 0.080 0.000 1.099 66 N CA -0.015 53.075 53.050 0.067 0.000 0.867 66 N CB 1.509 40.049 38.487 0.088 0.000 0.974 66 N HN 0.020 nan 8.380 nan 0.000 0.477 67 V N 2.385 122.340 119.914 0.069 0.000 2.530 67 V HA 0.036 4.156 4.120 -0.000 0.000 0.282 67 V C 1.329 177.458 176.094 0.058 0.000 1.048 67 V CA -0.192 62.151 62.300 0.072 0.000 0.997 67 V CB 1.734 33.595 31.823 0.062 0.000 0.987 67 V HN 0.071 nan 8.190 nan 0.000 0.477 68 L N 5.085 126.344 121.223 0.061 0.000 2.221 68 L HA 0.634 4.974 4.340 -0.000 0.000 0.202 68 L C 0.731 177.624 176.870 0.039 0.000 1.074 68 L CA 1.724 56.592 54.840 0.047 0.000 0.795 68 L CB -0.073 42.015 42.059 0.048 0.000 0.960 68 L HN 0.792 nan 8.230 nan 0.000 0.458 69 A N -1.192 121.653 122.820 0.042 0.000 2.586 69 A HA 0.656 4.976 4.320 -0.000 0.000 0.290 69 A C -1.532 176.073 177.584 0.034 0.000 1.086 69 A CA -0.462 51.593 52.037 0.032 0.000 0.665 69 A CB 0.738 19.754 19.000 0.026 0.000 1.279 69 A HN 0.016 nan 8.150 nan 0.000 0.423 70 I N 0.744 121.326 120.570 0.020 0.000 2.569 70 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 70 I C -0.333 175.788 176.117 0.006 0.000 1.088 70 I CA -0.449 60.861 61.300 0.016 0.000 1.047 70 I CB 2.305 40.308 38.000 0.004 0.000 1.237 70 I HN 0.550 nan 8.210 nan 0.000 0.421 71 S N 7.524 123.230 115.700 0.010 0.000 2.594 71 S HA 0.592 5.062 4.470 -0.000 0.000 0.296 71 S C -2.781 171.819 174.600 0.001 0.000 1.124 71 S CA -1.475 56.727 58.200 0.004 0.000 1.011 71 S CB 1.783 64.988 63.200 0.009 0.000 1.016 71 S HN 0.296 nan 8.310 nan 0.000 0.485 72 P HA 0.205 nan 4.420 nan 0.000 0.276 72 P C -0.137 177.161 177.300 -0.002 0.000 1.243 72 P CA -0.087 63.008 63.100 -0.009 0.000 0.768 72 P CB 0.661 32.350 31.700 -0.018 0.000 0.856 73 T N 0.000 114.555 114.554 0.001 0.000 0.000 73 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 73 T CA 0.000 62.102 62.100 0.004 0.000 0.000 73 T CB 0.000 68.873 68.868 0.008 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000