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 1i5l_1_M DATA FIRST_RESID 2 DATA SEQUENCE PPRPLDVLNR SLKSPVIVRL KGGREFRGTL DGYDIHMNLV LLDAEEIQNG DATA SEQUENCE EVVRKVGSVV IRGDTVVFVS PA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.295 177.300 -0.009 0.000 0.000 2 P CA 0.000 63.095 63.100 -0.009 0.000 0.000 2 P CB 0.000 31.695 31.700 -0.009 0.000 0.000 3 P HA 0.387 nan 4.420 nan 0.000 0.274 3 P C -0.163 177.128 177.300 -0.015 0.000 1.231 3 P CA -0.415 62.678 63.100 -0.011 0.000 0.790 3 P CB 1.768 33.460 31.700 -0.012 0.000 0.951 4 R N 1.514 122.005 120.500 -0.015 0.000 2.637 4 R HA 0.188 4.528 4.340 0.000 0.000 0.269 4 R C -1.705 174.577 176.300 -0.030 0.000 1.089 4 R CA -1.434 54.655 56.100 -0.018 0.000 1.177 4 R CB -0.674 29.618 30.300 -0.014 0.000 1.091 4 R HN 0.283 nan 8.270 nan 0.000 0.540 5 P HA -0.183 nan 4.420 nan 0.000 0.213 5 P C 1.303 178.553 177.300 -0.083 0.000 1.170 5 P CA 1.396 64.466 63.100 -0.049 0.000 0.902 5 P CB 0.048 31.725 31.700 -0.039 0.000 0.789 6 L N -0.606 120.567 121.223 -0.083 0.000 2.081 6 L HA -0.225 4.115 4.340 0.000 0.000 0.212 6 L C 1.911 178.702 176.870 -0.132 0.000 1.080 6 L CA 1.554 56.314 54.840 -0.134 0.000 0.754 6 L CB -1.024 41.003 42.059 -0.053 0.000 0.893 6 L HN 0.050 nan 8.230 nan 0.000 0.433 7 D N -0.456 119.910 120.400 -0.057 0.000 2.178 7 D HA -0.131 4.509 4.640 0.000 0.000 0.201 7 D C 2.264 178.537 176.300 -0.046 0.000 0.980 7 D CA 1.073 55.056 54.000 -0.028 0.000 0.842 7 D CB -0.053 40.742 40.800 -0.009 0.000 0.948 7 D HN 0.208 nan 8.370 nan 0.000 0.472 8 V N 1.035 120.908 119.914 -0.068 0.000 2.548 8 V HA -0.159 3.961 4.120 0.000 0.000 0.249 8 V C 2.616 178.656 176.094 -0.091 0.000 1.055 8 V CA 0.831 63.094 62.300 -0.061 0.000 1.065 8 V CB -0.340 31.450 31.823 -0.054 0.000 0.681 8 V HN 0.160 nan 8.190 nan 0.000 0.462 9 L N 0.458 121.571 121.223 -0.184 0.000 2.005 9 L HA -0.176 4.165 4.340 0.000 0.000 0.207 9 L C 2.636 179.394 176.870 -0.187 0.000 1.072 9 L CA 1.909 56.584 54.840 -0.274 0.000 0.744 9 L CB -0.759 40.941 42.059 -0.598 0.000 0.895 9 L HN 0.423 nan 8.230 nan 0.000 0.433 10 N N 0.820 119.424 118.700 -0.160 0.000 2.137 10 N HA -0.253 4.487 4.740 0.000 0.000 0.190 10 N C 1.843 177.410 175.510 0.095 0.000 1.017 10 N CA 1.367 54.513 53.050 0.159 0.000 0.859 10 N CB -0.061 38.565 38.487 0.232 0.000 1.002 10 N HN 0.233 nan 8.380 nan 0.000 0.428 11 R N -0.115 120.402 120.500 0.029 0.000 2.339 11 R HA 0.103 4.443 4.340 0.000 0.000 0.199 11 R C 0.321 176.636 176.300 0.024 0.000 1.018 11 R CA 0.388 56.503 56.100 0.025 0.000 1.036 11 R CB 0.142 30.446 30.300 0.007 0.000 0.899 11 R HN 0.118 nan 8.270 nan 0.000 0.473 12 S N -0.197 115.521 115.700 0.030 0.000 2.846 12 S HA 0.228 4.698 4.470 0.000 0.000 0.249 12 S C 0.085 174.719 174.600 0.056 0.000 1.028 12 S CA -0.493 57.726 58.200 0.032 0.000 1.043 12 S CB 0.600 63.809 63.200 0.014 0.000 0.990 12 S HN 0.135 nan 8.310 nan 0.000 0.564 13 L N 1.907 123.180 121.223 0.084 0.000 2.479 13 L HA 0.146 4.486 4.340 0.000 0.000 0.270 13 L C 0.935 177.842 176.870 0.062 0.000 1.236 13 L CA 0.225 55.124 54.840 0.099 0.000 0.823 13 L CB 0.189 42.316 42.059 0.115 0.000 1.098 13 L HN 0.264 nan 8.230 nan 0.000 0.500 14 K N -1.111 119.322 120.400 0.054 0.000 3.281 14 K HA -0.234 4.086 4.320 0.000 0.000 0.308 14 K C 0.023 176.645 176.600 0.036 0.000 1.218 14 K CA 0.971 57.281 56.287 0.039 0.000 0.923 14 K CB -1.482 31.037 32.500 0.031 0.000 1.222 14 K HN 0.751 nan 8.250 nan 0.000 0.440 15 S N -0.267 115.457 115.700 0.040 0.000 2.689 15 S HA 0.686 5.156 4.470 0.000 0.000 0.306 15 S C -2.767 171.856 174.600 0.039 0.000 1.104 15 S CA -1.638 56.583 58.200 0.035 0.000 0.973 15 S CB 2.604 65.823 63.200 0.032 0.000 1.121 15 S HN -0.096 nan 8.310 nan 0.000 0.523 16 P HA 0.439 nan 4.420 nan 0.000 0.278 16 P C -0.502 176.826 177.300 0.047 0.000 1.238 16 P CA -0.316 62.809 63.100 0.042 0.000 0.794 16 P CB 1.187 32.910 31.700 0.038 0.000 0.955 17 V N 0.467 120.415 119.914 0.057 0.000 3.202 17 V HA 0.656 4.776 4.120 0.000 0.000 0.306 17 V C -1.014 175.129 176.094 0.082 0.000 1.283 17 V CA -1.111 61.228 62.300 0.066 0.000 1.065 17 V CB 1.934 33.794 31.823 0.061 0.000 1.079 17 V HN 0.343 nan 8.190 nan 0.000 0.448 18 I N 0.735 121.366 120.570 0.102 0.000 2.608 18 I HA 0.736 4.906 4.170 0.000 0.000 0.295 18 I C -1.213 174.957 176.117 0.088 0.000 1.049 18 I CA -1.082 60.283 61.300 0.108 0.000 1.063 18 I CB 2.335 40.417 38.000 0.136 0.000 1.248 18 I HN 0.497 nan 8.210 nan 0.000 0.424 19 V N 5.727 125.658 119.914 0.028 0.000 2.524 19 V HA 0.400 4.520 4.120 0.000 0.000 0.297 19 V C -0.209 175.773 176.094 -0.186 0.000 1.035 19 V CA -0.659 61.596 62.300 -0.075 0.000 0.867 19 V CB 1.868 33.670 31.823 -0.035 0.000 1.004 19 V HN 0.679 nan 8.190 nan 0.000 0.426 20 R N 4.825 125.006 120.500 -0.533 0.000 2.297 20 R HA 0.710 5.050 4.340 0.000 0.000 0.308 20 R C -1.158 174.967 176.300 -0.291 0.000 1.029 20 R CA -0.440 55.360 56.100 -0.500 0.000 0.929 20 R CB 0.911 30.644 30.300 -0.945 0.000 1.046 20 R HN 0.673 nan 8.270 nan 0.000 0.461 21 L N 3.105 124.250 121.223 -0.130 0.000 2.331 21 L HA 0.426 4.767 4.340 0.000 0.000 0.268 21 L C 0.229 177.069 176.870 -0.051 0.000 1.015 21 L CA -1.069 53.730 54.840 -0.069 0.000 0.807 21 L CB 1.457 43.513 42.059 -0.006 0.000 1.293 21 L HN 0.510 nan 8.230 nan 0.000 0.451 22 K N 1.191 121.573 120.400 -0.029 0.000 2.307 22 K HA 0.233 4.553 4.320 0.000 0.000 0.285 22 K C 0.498 177.095 176.600 -0.006 0.000 1.073 22 K CA 0.690 56.968 56.287 -0.014 0.000 0.996 22 K CB 0.152 32.648 32.500 -0.007 0.000 0.994 22 K HN 0.917 nan 8.250 nan 0.000 0.452 23 G N 1.237 110.034 108.800 -0.005 0.000 3.110 23 G HA2 -0.087 3.873 3.960 0.000 0.000 0.205 23 G HA3 -0.087 3.873 3.960 0.000 0.000 0.205 23 G C 0.656 175.554 174.900 -0.003 0.000 1.019 23 G CA 0.065 45.166 45.100 0.000 0.000 0.826 23 G HN 0.804 nan 8.290 nan 0.000 0.481 24 G N -0.382 108.411 108.800 -0.012 0.000 2.255 24 G HA2 -0.160 3.800 3.960 0.000 0.000 0.196 24 G HA3 -0.160 3.800 3.960 0.000 0.000 0.196 24 G C 0.353 175.240 174.900 -0.021 0.000 0.998 24 G CA 0.452 45.542 45.100 -0.016 0.000 0.656 24 G HN 0.665 nan 8.290 nan 0.000 0.490 25 R N 1.156 121.653 120.500 -0.005 0.000 2.590 25 R HA 0.482 4.822 4.340 0.000 0.000 0.274 25 R C -0.159 176.154 176.300 0.022 0.000 1.061 25 R CA 0.491 56.594 56.100 0.005 0.000 1.081 25 R CB 0.415 30.745 30.300 0.050 0.000 0.984 25 R HN 0.477 nan 8.270 nan 0.000 0.448 26 E N 1.744 121.940 120.200 -0.006 0.000 2.317 26 E HA 0.365 4.715 4.350 0.000 0.000 0.270 26 E C -1.272 175.341 176.600 0.022 0.000 0.885 26 E CA -0.670 55.748 56.400 0.031 0.000 0.760 26 E CB 1.849 31.532 29.700 -0.029 0.000 1.227 26 E HN 0.230 nan 8.360 nan 0.000 0.434 27 F N 0.881 120.798 119.950 -0.055 0.000 2.520 27 F HA 0.446 4.973 4.527 0.000 0.000 0.322 27 F C 0.097 175.887 175.800 -0.016 0.000 1.103 27 F CA -0.811 57.172 58.000 -0.029 0.000 0.926 27 F CB 1.885 40.869 39.000 -0.026 0.000 1.154 27 F HN 0.186 nan 8.300 nan 0.000 0.453 28 R N 1.263 121.846 120.500 0.138 0.000 2.393 28 R HA 0.816 5.156 4.340 0.000 0.000 0.310 28 R C -0.369 176.003 176.300 0.120 0.000 0.968 28 R CA -0.288 55.870 56.100 0.096 0.000 0.867 28 R CB 1.349 31.674 30.300 0.042 0.000 1.124 28 R HN 0.883 nan 8.270 nan 0.000 0.450 29 G N 0.438 109.298 108.800 0.101 0.000 2.488 29 G HA2 0.237 4.197 3.960 0.000 0.000 0.301 29 G HA3 0.237 4.197 3.960 0.000 0.000 0.301 29 G C -1.492 173.448 174.900 0.067 0.000 1.339 29 G CA -0.662 44.493 45.100 0.091 0.000 0.803 29 G HN 0.444 nan 8.290 nan 0.000 0.482 30 T N 1.117 115.706 114.554 0.058 0.000 2.749 30 T HA 0.393 4.743 4.350 0.000 0.000 0.287 30 T C -0.118 174.612 174.700 0.050 0.000 0.970 30 T CA -0.256 61.874 62.100 0.049 0.000 0.980 30 T CB 1.364 70.257 68.868 0.041 0.000 0.924 30 T HN 0.529 nan 8.240 nan 0.000 0.456 31 L N 3.942 125.199 121.223 0.056 0.000 2.536 31 L HA 0.249 4.589 4.340 0.000 0.000 0.282 31 L C 0.822 177.739 176.870 0.078 0.000 1.147 31 L CA 0.296 55.178 54.840 0.071 0.000 0.936 31 L CB -0.252 41.855 42.059 0.080 0.000 1.279 31 L HN 0.606 nan 8.230 nan 0.000 0.461 32 D N 2.211 122.647 120.400 0.061 0.000 2.240 32 D HA 0.233 4.873 4.640 0.000 0.000 0.206 32 D C 0.666 176.984 176.300 0.029 0.000 0.963 32 D CA 1.115 55.139 54.000 0.040 0.000 0.863 32 D CB 0.508 41.321 40.800 0.020 0.000 0.973 32 D HN 0.627 nan 8.370 nan 0.000 0.501 33 G N -1.788 107.044 108.800 0.053 0.000 2.600 33 G HA2 0.530 4.490 3.960 0.000 0.000 0.293 33 G HA3 0.530 4.490 3.960 0.000 0.000 0.293 33 G C -1.891 173.076 174.900 0.113 0.000 1.408 33 G CA -0.485 44.605 45.100 -0.017 0.000 0.782 33 G HN 0.155 nan 8.290 nan 0.000 0.482 34 Y N -1.213 119.084 120.300 -0.005 0.000 2.717 34 Y HA 0.638 5.188 4.550 0.000 0.000 0.345 34 Y C -1.492 174.406 175.900 -0.003 0.000 1.187 34 Y CA -1.325 56.773 58.100 -0.003 0.000 1.128 34 Y CB 0.633 39.091 38.460 -0.003 0.000 1.360 34 Y HN 0.888 nan 8.280 nan 0.000 0.467 35 D N 0.959 121.494 120.400 0.224 0.000 2.585 35 D HA 0.385 5.025 4.640 0.000 0.000 0.254 35 D C 0.331 176.705 176.300 0.123 0.000 1.067 35 D CA -0.779 53.293 54.000 0.120 0.000 1.090 35 D CB 1.387 42.228 40.800 0.068 0.000 1.408 35 D HN 0.589 nan 8.370 nan 0.000 0.554 36 I N -0.237 120.319 120.570 -0.023 0.000 2.335 36 I HA -0.232 3.938 4.170 0.000 0.000 0.251 36 I C 1.413 177.454 176.117 -0.126 0.000 1.129 36 I CA 1.519 62.755 61.300 -0.107 0.000 1.402 36 I CB -0.327 37.537 38.000 -0.227 0.000 1.069 36 I HN 0.392 nan 8.210 nan 0.000 0.424 37 H N -0.370 118.726 119.070 0.043 0.000 2.556 37 H HA 0.097 4.653 4.556 0.000 0.000 0.268 37 H C 1.527 176.871 175.328 0.028 0.000 0.996 37 H CA 0.790 56.855 56.048 0.027 0.000 1.157 37 H CB -0.243 29.530 29.762 0.018 0.000 1.355 37 H HN 0.365 nan 8.280 nan 0.000 0.597 38 M N 0.364 120.041 119.600 0.129 0.000 2.872 38 M HA -0.220 4.260 4.480 0.000 0.000 0.200 38 M C -0.879 175.474 176.300 0.088 0.000 0.582 38 M CA 0.115 55.470 55.300 0.092 0.000 0.706 38 M CB -0.729 31.899 32.600 0.047 0.000 2.560 38 M HN 0.150 nan 8.290 nan 0.000 0.476 39 N N 1.592 120.359 118.700 0.111 0.000 2.492 39 N HA 0.470 5.210 4.740 0.000 0.000 0.260 39 N C -0.444 175.107 175.510 0.069 0.000 1.215 39 N CA 0.467 53.556 53.050 0.065 0.000 0.923 39 N CB 0.599 39.125 38.487 0.064 0.000 1.092 39 N HN 0.430 nan 8.380 nan 0.000 0.448 40 L N 0.660 121.896 121.223 0.022 0.000 2.301 40 L HA 0.668 5.008 4.340 0.000 0.000 0.264 40 L C -0.348 176.519 176.870 -0.006 0.000 1.016 40 L CA -1.138 53.721 54.840 0.032 0.000 0.821 40 L CB 1.813 43.874 42.059 0.004 0.000 1.346 40 L HN 0.049 nan 8.230 nan 0.000 0.429 41 V N 2.085 122.007 119.914 0.013 0.000 2.656 41 V HA 0.564 4.684 4.120 0.000 0.000 0.307 41 V C -0.425 175.670 176.094 0.002 0.000 1.051 41 V CA -0.468 61.828 62.300 -0.007 0.000 0.893 41 V CB 2.261 34.085 31.823 0.001 0.000 0.999 41 V HN 0.476 nan 8.190 nan 0.000 0.426 42 L N 4.729 125.947 121.223 -0.010 0.000 2.388 42 L HA 0.674 5.014 4.340 0.000 0.000 0.264 42 L C -1.156 175.732 176.870 0.031 0.000 0.998 42 L CA -0.643 54.208 54.840 0.017 0.000 0.817 42 L CB 2.437 44.506 42.059 0.018 0.000 1.338 42 L HN 0.413 nan 8.230 nan 0.000 0.414 43 L N 1.044 122.291 121.223 0.041 0.000 2.346 43 L HA 0.462 4.802 4.340 0.000 0.000 0.274 43 L C -0.932 175.967 176.870 0.048 0.000 1.007 43 L CA -0.751 54.112 54.840 0.039 0.000 0.818 43 L CB 1.736 43.812 42.059 0.029 0.000 1.284 43 L HN 0.585 nan 8.230 nan 0.000 0.424 44 D N 1.647 122.076 120.400 0.047 0.000 3.038 44 D HA -0.073 4.567 4.640 0.000 0.000 0.229 44 D C -0.446 175.891 176.300 0.062 0.000 1.182 44 D CA 1.149 55.176 54.000 0.046 0.000 0.852 44 D CB -0.317 40.504 40.800 0.034 0.000 0.932 44 D HN 0.722 nan 8.370 nan 0.000 0.406 45 A N 1.642 124.515 122.820 0.089 0.000 2.356 45 A HA 0.758 5.078 4.320 0.000 0.000 0.323 45 A C -0.050 177.581 177.584 0.080 0.000 1.119 45 A CA -0.737 51.378 52.037 0.129 0.000 0.790 45 A CB 1.568 20.718 19.000 0.250 0.000 1.273 45 A HN 0.201 nan 8.150 nan 0.000 0.452 46 E N 0.401 120.614 120.200 0.021 0.000 2.256 46 E HA 0.383 4.733 4.350 0.000 0.000 0.267 46 E C -1.162 175.251 176.600 -0.312 0.000 0.892 46 E CA -0.616 55.724 56.400 -0.100 0.000 0.775 46 E CB 2.371 32.032 29.700 -0.064 0.000 1.207 46 E HN 0.690 nan 8.360 nan 0.000 0.420 47 E N 3.134 123.072 120.200 -0.437 0.000 2.130 47 E HA 0.235 4.585 4.350 0.000 0.000 0.284 47 E C -0.759 175.642 176.600 -0.332 0.000 1.018 47 E CA -0.208 55.796 56.400 -0.660 0.000 0.817 47 E CB 0.558 29.909 29.700 -0.583 0.000 1.078 47 E HN 0.364 nan 8.360 nan 0.000 0.396 48 I N 3.046 123.455 120.570 -0.267 0.000 2.793 48 I HA 0.297 4.467 4.170 0.000 0.000 0.313 48 I C -0.020 176.039 176.117 -0.096 0.000 0.998 48 I CA -0.794 60.425 61.300 -0.136 0.000 1.140 48 I CB 1.728 39.679 38.000 -0.080 0.000 1.327 48 I HN 0.501 nan 8.210 nan 0.000 0.491 49 Q N 3.204 122.968 119.800 -0.061 0.000 2.374 49 Q HA 0.248 4.588 4.340 0.000 0.000 0.250 49 Q C -1.284 174.703 176.000 -0.022 0.000 0.918 49 Q CA -0.520 55.259 55.803 -0.040 0.000 0.778 49 Q CB 1.020 29.733 28.738 -0.041 0.000 1.328 49 Q HN 0.701 nan 8.270 nan 0.000 0.445 50 N N 2.175 120.869 118.700 -0.010 0.000 2.714 50 N HA -0.207 4.533 4.740 0.000 0.000 0.253 50 N C -0.009 175.502 175.510 0.002 0.000 1.024 50 N CA 1.296 54.347 53.050 0.002 0.000 0.726 50 N CB -0.999 37.489 38.487 0.001 0.000 0.908 50 N HN 0.986 nan 8.380 nan 0.000 0.542 51 G N -0.104 108.699 108.800 0.004 0.000 2.363 51 G HA2 -0.172 3.788 3.960 0.000 0.000 0.286 51 G HA3 -0.172 3.788 3.960 0.000 0.000 0.286 51 G C -0.367 174.531 174.900 -0.004 0.000 0.975 51 G CA 0.866 45.968 45.100 0.005 0.000 1.309 51 G HN 0.803 nan 8.290 nan 0.000 0.491 52 E N -0.483 119.708 120.200 -0.015 0.000 2.597 52 E HA 0.337 4.688 4.350 0.000 0.000 0.310 52 E C 0.277 176.857 176.600 -0.034 0.000 0.970 52 E CA -0.884 55.504 56.400 -0.020 0.000 0.819 52 E CB 1.273 30.963 29.700 -0.017 0.000 1.267 52 E HN 0.421 nan 8.360 nan 0.000 0.411 53 V N 3.493 123.387 119.914 -0.034 0.000 3.178 53 V HA 0.095 4.215 4.120 0.000 0.000 0.306 53 V C 0.695 176.757 176.094 -0.054 0.000 1.107 53 V CA 0.390 62.662 62.300 -0.046 0.000 1.195 53 V CB 1.093 32.895 31.823 -0.035 0.000 0.993 53 V HN 0.705 nan 8.190 nan 0.000 0.493 54 V N 2.118 121.989 119.914 -0.072 0.000 5.317 54 V HA 0.253 4.373 4.120 0.000 0.000 0.120 54 V C 0.599 176.651 176.094 -0.070 0.000 1.105 54 V CA -0.187 62.070 62.300 -0.071 0.000 1.161 54 V CB 0.149 31.919 31.823 -0.088 0.000 1.653 54 V HN 0.761 nan 8.190 nan 0.000 0.610 55 R N 0.345 120.786 120.500 -0.098 0.000 2.893 55 R HA 0.775 5.115 4.340 0.000 0.000 0.223 55 R C -1.082 175.172 176.300 -0.077 0.000 1.433 55 R CA -0.661 55.391 56.100 -0.080 0.000 1.063 55 R CB 0.850 31.100 30.300 -0.083 0.000 1.758 55 R HN 0.281 nan 8.270 nan 0.000 0.524 56 K N 0.094 120.466 120.400 -0.046 0.000 2.587 56 K HA 0.412 4.733 4.320 0.000 0.000 0.276 56 K C -1.812 174.798 176.600 0.017 0.000 0.956 56 K CA -0.725 55.551 56.287 -0.017 0.000 0.857 56 K CB 2.723 35.218 32.500 -0.009 0.000 1.431 56 K HN 0.418 nan 8.250 nan 0.000 0.420 57 V N -1.914 118.029 119.914 0.048 0.000 2.891 57 V HA 0.484 4.604 4.120 0.000 0.000 0.304 57 V C 0.739 176.870 176.094 0.061 0.000 1.171 57 V CA -0.606 61.732 62.300 0.063 0.000 0.943 57 V CB 1.413 33.297 31.823 0.101 0.000 1.037 57 V HN 0.895 nan 8.190 nan 0.000 0.427 58 G N 2.599 111.425 108.800 0.043 0.000 2.469 58 G HA2 0.190 4.150 3.960 0.000 0.000 0.220 58 G HA3 0.190 4.150 3.960 0.000 0.000 0.220 58 G C 0.560 175.485 174.900 0.041 0.000 1.136 58 G CA 1.307 46.429 45.100 0.036 0.000 0.759 58 G HN 1.783 nan 8.290 nan 0.000 0.562 59 S N -2.219 113.509 115.700 0.046 0.000 2.587 59 S HA 0.607 5.077 4.470 0.000 0.000 0.269 59 S C -1.171 173.451 174.600 0.037 0.000 1.154 59 S CA -0.296 57.927 58.200 0.039 0.000 0.824 59 S CB 2.057 65.270 63.200 0.021 0.000 1.118 59 S HN 1.120 nan 8.310 nan 0.000 0.462 60 V N -1.785 118.134 119.914 0.008 0.000 3.087 60 V HA 0.920 5.040 4.120 0.000 0.000 0.306 60 V C -1.197 174.853 176.094 -0.074 0.000 1.187 60 V CA -0.863 61.416 62.300 -0.036 0.000 0.999 60 V CB 1.435 33.197 31.823 -0.100 0.000 1.049 60 V HN 0.952 nan 8.190 nan 0.000 0.431 61 V N 4.113 123.980 119.914 -0.079 0.000 2.407 61 V HA 0.537 4.657 4.120 0.000 0.000 0.291 61 V C -0.304 175.727 176.094 -0.106 0.000 1.018 61 V CA -0.255 62.002 62.300 -0.072 0.000 0.842 61 V CB 1.451 33.250 31.823 -0.039 0.000 0.996 61 V HN 0.785 nan 8.190 nan 0.000 0.426 62 I N 5.345 125.839 120.570 -0.126 0.000 2.330 62 I HA 0.434 4.604 4.170 0.000 0.000 0.289 62 I C 0.588 176.658 176.117 -0.080 0.000 1.001 62 I CA -0.654 60.559 61.300 -0.146 0.000 1.193 62 I CB 1.028 38.895 38.000 -0.222 0.000 1.345 62 I HN 0.411 nan 8.210 nan 0.000 0.461 63 R N 4.317 124.778 120.500 -0.065 0.000 2.480 63 R HA -0.003 4.337 4.340 0.000 0.000 0.303 63 R C 1.326 177.608 176.300 -0.031 0.000 0.985 63 R CA 0.238 56.313 56.100 -0.041 0.000 1.051 63 R CB 0.645 30.920 30.300 -0.042 0.000 0.935 63 R HN 0.934 nan 8.270 nan 0.000 0.410 64 G N 2.694 111.492 108.800 -0.003 0.000 2.507 64 G HA2 -0.336 3.624 3.960 0.000 0.000 0.221 64 G HA3 -0.336 3.624 3.960 0.000 0.000 0.221 64 G C 1.097 175.999 174.900 0.003 0.000 1.119 64 G CA 0.742 45.850 45.100 0.014 0.000 0.751 64 G HN 0.599 nan 8.290 nan 0.000 0.574 65 D N 0.021 120.418 120.400 -0.006 0.000 2.265 65 D HA -0.072 4.568 4.640 0.000 0.000 0.208 65 D C 2.251 178.544 176.300 -0.012 0.000 0.977 65 D CA 1.341 55.335 54.000 -0.009 0.000 0.871 65 D CB -0.203 40.584 40.800 -0.022 0.000 0.925 65 D HN 0.277 nan 8.370 nan 0.000 0.485 66 T N -0.669 113.872 114.554 -0.022 0.000 3.051 66 T HA 0.101 4.451 4.350 0.000 0.000 0.255 66 T C 0.760 175.440 174.700 -0.035 0.000 1.085 66 T CA -0.163 61.920 62.100 -0.028 0.000 1.109 66 T CB 0.615 69.460 68.868 -0.039 0.000 0.921 66 T HN -0.119 nan 8.240 nan 0.000 0.488 67 V N 2.138 122.031 119.914 -0.035 0.000 2.637 67 V HA 0.115 4.235 4.120 0.000 0.000 0.296 67 V C 1.258 177.339 176.094 -0.022 0.000 1.046 67 V CA 0.135 62.409 62.300 -0.043 0.000 1.066 67 V CB 1.512 33.316 31.823 -0.032 0.000 0.968 67 V HN 0.097 nan 8.190 nan 0.000 0.483 68 V N 4.172 124.057 119.914 -0.049 0.000 2.627 68 V HA 0.288 4.409 4.120 0.000 0.000 0.239 68 V C 0.134 176.304 176.094 0.125 0.000 1.077 68 V CA 0.929 63.237 62.300 0.014 0.000 1.103 68 V CB 0.400 32.213 31.823 -0.016 0.000 0.802 68 V HN 0.843 nan 8.190 nan 0.000 0.482 69 F N -1.664 118.289 119.950 0.005 0.000 2.654 69 F HA 0.825 5.352 4.527 0.000 0.000 0.308 69 F C -1.487 174.313 175.800 -0.000 0.000 1.108 69 F CA -1.597 56.403 58.000 -0.001 0.000 0.957 69 F CB 1.314 40.314 39.000 0.001 0.000 1.309 69 F HN -0.284 nan 8.300 nan 0.000 0.446 70 V N 2.211 122.359 119.914 0.389 0.000 2.531 70 V HA 0.738 4.858 4.120 0.000 0.000 0.301 70 V C -0.743 175.498 176.094 0.246 0.000 1.034 70 V CA -0.438 62.008 62.300 0.244 0.000 0.865 70 V CB 1.254 33.128 31.823 0.084 0.000 0.995 70 V HN 1.020 nan 8.190 nan 0.000 0.424 71 S N 5.946 121.795 115.700 0.249 0.000 2.541 71 S HA 0.694 5.164 4.470 0.000 0.000 0.280 71 S C -2.976 171.682 174.600 0.097 0.000 1.112 71 S CA -1.474 56.807 58.200 0.136 0.000 0.925 71 S CB 2.563 65.834 63.200 0.118 0.000 1.067 71 S HN 0.565 nan 8.310 nan 0.000 0.479 72 P HA 0.310 nan 4.420 nan 0.000 0.267 72 P C -0.865 176.462 177.300 0.045 0.000 1.209 72 P CA -0.065 63.060 63.100 0.041 0.000 0.763 72 P CB 0.734 32.447 31.700 0.022 0.000 0.816 73 A N 0.000 122.849 122.820 0.048 0.000 2.254 73 A HA 0.000 4.320 4.320 0.000 0.000 0.244 73 A CA 0.000 52.064 52.037 0.045 0.000 0.836 73 A CB 0.000 19.033 19.000 0.055 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486