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 1fr3_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKISGRNKLE ATVKEIVKGT VMAKIVMDYK GTELVAAITI DSVADLDLVP DATA SEQUENCE GDKVTALVKA TEMEVLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 K N 2.132 122.530 120.400 -0.003 0.000 2.259 2 K HA 0.894 5.214 4.320 0.000 0.000 0.249 2 K C -1.071 175.527 176.600 -0.004 0.000 0.942 2 K CA -0.746 55.539 56.287 -0.003 0.000 0.816 2 K CB 2.684 35.182 32.500 -0.002 0.000 1.155 2 K HN 0.560 nan 8.250 nan 0.000 0.428 3 I N 1.168 121.735 120.570 -0.005 0.000 2.465 3 I HA 0.066 4.236 4.170 0.000 0.000 0.291 3 I C 1.301 177.414 176.117 -0.006 0.000 1.014 3 I CA -0.362 60.934 61.300 -0.007 0.000 1.093 3 I CB 2.111 40.105 38.000 -0.010 0.000 1.267 3 I HN 0.745 nan 8.210 nan 0.000 0.431 4 S N 3.461 119.158 115.700 -0.006 0.000 2.402 4 S HA -0.027 4.443 4.470 0.000 0.000 0.229 4 S C 1.284 175.881 174.600 -0.006 0.000 1.021 4 S CA 0.384 58.581 58.200 -0.005 0.000 0.974 4 S CB -0.533 62.664 63.200 -0.004 0.000 0.800 4 S HN 0.825 nan 8.310 nan 0.000 0.484 5 G N 1.860 110.655 108.800 -0.008 0.000 2.192 5 G HA2 0.148 4.108 3.960 0.000 0.000 0.258 5 G HA3 0.148 4.108 3.960 0.000 0.000 0.258 5 G C 0.738 175.632 174.900 -0.010 0.000 1.185 5 G CA -0.511 44.583 45.100 -0.010 0.000 0.976 5 G HN 0.251 nan 8.290 nan 0.000 0.446 6 R N 1.964 122.460 120.500 -0.007 0.000 2.153 6 R HA -0.004 4.336 4.340 0.000 0.000 0.218 6 R C 0.314 176.611 176.300 -0.005 0.000 1.072 6 R CA 0.339 56.437 56.100 -0.004 0.000 0.990 6 R CB -0.008 30.293 30.300 0.000 0.000 0.889 6 R HN 0.507 nan 8.270 nan 0.000 0.452 7 N N 2.175 120.869 118.700 -0.011 0.000 2.462 7 N HA 0.113 4.853 4.740 0.000 0.000 0.242 7 N C -0.807 174.679 175.510 -0.040 0.000 1.010 7 N CA -0.061 52.979 53.050 -0.016 0.000 0.939 7 N CB 1.414 39.892 38.487 -0.014 0.000 1.127 7 N HN -0.204 nan 8.380 nan 0.000 0.509 8 K N 2.124 122.501 120.400 -0.039 0.000 2.339 8 K HA 0.475 4.795 4.320 0.000 0.000 0.264 8 K C -0.493 176.039 176.600 -0.113 0.000 0.986 8 K CA -0.213 56.034 56.287 -0.066 0.000 0.866 8 K CB 1.465 33.944 32.500 -0.035 0.000 1.103 8 K HN 0.337 nan 8.250 nan 0.000 0.441 9 L N 2.828 123.897 121.223 -0.256 0.000 2.294 9 L HA 0.394 4.734 4.340 0.000 0.000 0.283 9 L C -0.191 176.411 176.870 -0.447 0.000 1.015 9 L CA -0.681 53.787 54.840 -0.621 0.000 0.831 9 L CB 1.378 42.771 42.059 -1.110 0.000 1.217 9 L HN 0.471 nan 8.230 nan 0.000 0.420 10 E N 3.286 123.402 120.200 -0.141 0.000 2.104 10 E HA 0.437 4.787 4.350 0.000 0.000 0.278 10 E C -0.157 176.487 176.600 0.073 0.000 1.127 10 E CA -0.185 56.215 56.400 0.000 0.000 0.897 10 E CB 1.067 30.815 29.700 0.080 0.000 1.043 10 E HN 0.703 nan 8.360 nan 0.000 0.410 11 A N 3.106 125.922 122.820 -0.007 0.000 2.414 11 A HA 0.742 5.062 4.320 0.000 0.000 0.278 11 A C -0.356 177.254 177.584 0.043 0.000 1.228 11 A CA -0.638 51.433 52.037 0.058 0.000 0.857 11 A CB 1.818 20.800 19.000 -0.031 0.000 1.389 11 A HN 0.404 nan 8.150 nan 0.000 0.452 12 T N 0.477 115.062 114.554 0.051 0.000 2.848 12 T HA 0.492 4.842 4.350 0.000 0.000 0.285 12 T C -0.600 174.113 174.700 0.022 0.000 0.995 12 T CA -0.333 61.786 62.100 0.032 0.000 0.970 12 T CB 1.355 70.244 68.868 0.036 0.000 0.976 12 T HN 0.500 nan 8.240 nan 0.000 0.441 13 V N 4.467 124.388 119.914 0.012 0.000 2.521 13 V HA 0.144 4.264 4.120 0.000 0.000 0.286 13 V C 1.151 177.252 176.094 0.011 0.000 1.034 13 V CA 0.305 62.610 62.300 0.008 0.000 1.045 13 V CB 0.725 32.550 31.823 0.003 0.000 0.974 13 V HN 0.841 nan 8.190 nan 0.000 0.480 14 K N 3.102 123.509 120.400 0.012 0.000 2.262 14 K HA 0.270 4.590 4.320 0.000 0.000 0.200 14 K C 0.513 177.117 176.600 0.008 0.000 1.058 14 K CA 0.237 56.531 56.287 0.011 0.000 0.974 14 K CB 0.942 33.451 32.500 0.014 0.000 0.910 14 K HN 0.754 nan 8.250 nan 0.000 0.484 15 E N 0.611 120.815 120.200 0.007 0.000 2.372 15 E HA 0.370 4.720 4.350 0.000 0.000 0.279 15 E C -1.694 174.908 176.600 0.003 0.000 0.946 15 E CA -0.503 55.900 56.400 0.005 0.000 0.769 15 E CB 1.888 31.591 29.700 0.005 0.000 1.230 15 E HN -0.016 nan 8.360 nan 0.000 0.442 16 I N 3.180 123.751 120.570 0.002 0.000 2.447 16 I HA 0.337 4.507 4.170 0.000 0.000 0.287 16 I C -0.990 175.127 176.117 0.000 0.000 1.023 16 I CA -0.955 60.346 61.300 0.000 0.000 1.083 16 I CB 1.984 39.984 38.000 -0.000 0.000 1.245 16 I HN 0.223 nan 8.210 nan 0.000 0.434 17 V N 6.483 126.397 119.914 0.000 0.000 2.409 17 V HA 0.396 4.516 4.120 0.000 0.000 0.291 17 V C -0.126 175.968 176.094 -0.001 0.000 1.020 17 V CA -0.802 61.498 62.300 0.000 0.000 0.848 17 V CB 1.625 33.448 31.823 0.001 0.000 0.990 17 V HN 0.605 nan 8.190 nan 0.000 0.430 18 K N 3.284 123.684 120.400 -0.001 0.000 2.206 18 K HA 0.693 5.014 4.320 0.000 0.000 0.264 18 K C 0.405 177.005 176.600 -0.001 0.000 0.967 18 K CA -0.350 55.937 56.287 -0.001 0.000 0.844 18 K CB 2.426 34.925 32.500 -0.001 0.000 1.099 18 K HN 0.826 nan 8.250 nan 0.000 0.441 19 G N 0.437 109.237 108.800 -0.001 0.000 2.828 19 G HA2 0.108 4.068 3.960 0.000 0.000 0.244 19 G HA3 0.108 4.068 3.960 0.000 0.000 0.244 19 G C 0.621 175.521 174.900 -0.001 0.000 1.365 19 G CA -0.339 44.761 45.100 -0.001 0.000 1.041 19 G HN 0.470 nan 8.290 nan 0.000 0.560 20 T N -0.680 113.873 114.554 -0.001 0.000 2.904 20 T HA -0.017 4.333 4.350 0.000 0.000 0.267 20 T C 1.957 176.656 174.700 -0.001 0.000 1.059 20 T CA 1.420 63.519 62.100 -0.001 0.000 1.137 20 T CB 0.014 68.881 68.868 -0.001 0.000 0.879 20 T HN 0.112 nan 8.240 nan 0.000 0.467 21 V N -0.614 119.299 119.914 -0.002 0.000 3.058 21 V HA 0.317 4.438 4.120 0.000 0.000 0.233 21 V C 0.426 176.519 176.094 -0.002 0.000 1.255 21 V CA 0.319 62.618 62.300 -0.002 0.000 1.267 21 V CB 0.320 32.142 31.823 -0.002 0.000 1.049 21 V HN 0.291 nan 8.190 nan 0.000 0.486 22 M N 0.282 119.881 119.600 -0.002 0.000 2.654 22 M HA 0.742 5.222 4.480 0.000 0.000 0.310 22 M C -0.363 175.936 176.300 -0.003 0.000 1.211 22 M CA -0.426 54.873 55.300 -0.003 0.000 0.947 22 M CB 1.295 33.893 32.600 -0.003 0.000 1.647 22 M HN 0.200 nan 8.290 nan 0.000 0.481 23 A N 1.555 124.373 122.820 -0.003 0.000 2.386 23 A HA 0.629 4.949 4.320 0.000 0.000 0.311 23 A C -0.786 176.796 177.584 -0.003 0.000 1.068 23 A CA -0.800 51.235 52.037 -0.003 0.000 0.743 23 A CB 1.411 20.409 19.000 -0.003 0.000 1.258 23 A HN 0.793 nan 8.150 nan 0.000 0.429 24 K N 2.712 123.111 120.400 -0.002 0.000 2.234 24 K HA 0.487 4.807 4.320 0.000 0.000 0.277 24 K C -1.060 175.539 176.600 -0.002 0.000 1.038 24 K CA -0.469 55.817 56.287 -0.002 0.000 0.888 24 K CB 0.422 32.921 32.500 -0.000 0.000 1.091 24 K HN 0.521 nan 8.250 nan 0.000 0.467 25 I N 5.777 126.345 120.570 -0.004 0.000 2.330 25 I HA 0.181 4.351 4.170 0.000 0.000 0.286 25 I C -0.300 175.816 176.117 -0.002 0.000 1.025 25 I CA -0.870 60.428 61.300 -0.004 0.000 1.197 25 I CB 1.065 39.060 38.000 -0.008 0.000 1.358 25 I HN 0.310 nan 8.210 nan 0.000 0.467 26 V N 7.815 127.730 119.914 0.002 0.000 2.432 26 V HA 0.476 4.596 4.120 0.000 0.000 0.275 26 V C 0.378 176.479 176.094 0.010 0.000 1.043 26 V CA -0.316 61.988 62.300 0.007 0.000 0.925 26 V CB 1.372 33.200 31.823 0.009 0.000 0.985 26 V HN 0.652 nan 8.190 nan 0.000 0.466 27 M N 3.427 123.036 119.600 0.016 0.000 2.644 27 M HA 0.491 4.971 4.480 0.000 0.000 0.304 27 M C -1.050 175.279 176.300 0.049 0.000 1.215 27 M CA -0.610 54.705 55.300 0.024 0.000 0.871 27 M CB 2.459 35.066 32.600 0.010 0.000 1.740 27 M HN 0.650 nan 8.290 nan 0.000 0.464 28 D N 0.321 120.759 120.400 0.063 0.000 2.217 28 D HA 0.328 4.968 4.640 0.000 0.000 0.243 28 D C -1.906 174.494 176.300 0.167 0.000 1.054 28 D CA -0.145 53.907 54.000 0.087 0.000 0.838 28 D CB 1.028 41.862 40.800 0.057 0.000 1.162 28 D HN 0.447 nan 8.370 nan 0.000 0.472 29 Y N 4.072 124.372 120.300 -0.000 0.000 2.594 29 Y HA 0.266 4.816 4.550 -0.000 0.000 0.338 29 Y C -0.450 175.450 175.900 -0.000 0.000 1.019 29 Y CA -1.306 56.794 58.100 -0.000 0.000 1.306 29 Y CB 0.154 38.614 38.460 -0.000 0.000 1.094 29 Y HN 0.604 nan 8.280 nan 0.000 0.534 30 K N 3.937 124.274 120.400 -0.105 0.000 3.077 30 K HA -0.236 4.084 4.320 0.000 0.000 0.264 30 K C 0.991 177.523 176.600 -0.113 0.000 1.008 30 K CA 1.074 57.258 56.287 -0.171 0.000 0.740 30 K CB -1.462 30.831 32.500 -0.344 0.000 1.273 30 K HN 1.234 nan 8.250 nan 0.000 0.477 31 G N -1.466 107.308 108.800 -0.044 0.000 2.195 31 G HA2 -0.287 3.673 3.960 0.000 0.000 0.246 31 G HA3 -0.287 3.673 3.960 0.000 0.000 0.246 31 G C 0.158 175.052 174.900 -0.011 0.000 0.984 31 G CA 0.381 45.466 45.100 -0.025 0.000 0.633 31 G HN 0.327 nan 8.290 nan 0.000 0.525 32 T N 0.879 115.430 114.554 -0.005 0.000 2.795 32 T HA 0.524 4.874 4.350 0.000 0.000 0.282 32 T C -0.067 174.674 174.700 0.069 0.000 0.980 32 T CA -0.207 61.909 62.100 0.027 0.000 1.012 32 T CB 2.202 71.086 68.868 0.026 0.000 0.936 32 T HN 0.404 nan 8.240 nan 0.000 0.457 33 E N 3.291 123.522 120.200 0.051 0.000 2.289 33 E HA 0.384 4.734 4.350 0.000 0.000 0.278 33 E C -0.901 175.733 176.600 0.057 0.000 1.032 33 E CA -0.425 56.005 56.400 0.051 0.000 0.854 33 E CB 0.456 30.175 29.700 0.031 0.000 1.046 33 E HN 0.469 nan 8.360 nan 0.000 0.409 34 L N 3.581 124.837 121.223 0.055 0.000 2.333 34 L HA 0.609 4.949 4.340 0.000 0.000 0.269 34 L C -0.896 175.984 176.870 0.017 0.000 1.010 34 L CA -1.272 53.590 54.840 0.037 0.000 0.818 34 L CB 2.005 44.078 42.059 0.023 0.000 1.306 34 L HN 0.335 nan 8.230 nan 0.000 0.430 35 V N 1.228 121.147 119.914 0.008 0.000 2.525 35 V HA 0.706 4.826 4.120 0.000 0.000 0.299 35 V C -0.265 175.826 176.094 -0.004 0.000 1.034 35 V CA -0.479 61.822 62.300 0.003 0.000 0.863 35 V CB 1.628 33.455 31.823 0.005 0.000 0.999 35 V HN 0.867 nan 8.190 nan 0.000 0.423 36 A N 3.677 126.492 122.820 -0.008 0.000 2.355 36 A HA 0.975 5.295 4.320 0.000 0.000 0.324 36 A C -0.093 177.486 177.584 -0.009 0.000 1.117 36 A CA -0.383 51.647 52.037 -0.012 0.000 0.785 36 A CB 1.692 20.680 19.000 -0.019 0.000 1.254 36 A HN 1.425 nan 8.150 nan 0.000 0.453 37 A N 2.467 125.282 122.820 -0.008 0.000 2.293 37 A HA 0.668 4.988 4.320 0.000 0.000 0.312 37 A C -0.134 177.445 177.584 -0.007 0.000 1.309 37 A CA -0.424 51.610 52.037 -0.006 0.000 0.839 37 A CB -0.278 18.719 19.000 -0.004 0.000 1.155 37 A HN 1.378 nan 8.150 nan 0.000 0.501 38 I N -0.389 120.177 120.570 -0.007 0.000 3.294 38 I HA 0.802 4.972 4.170 0.000 0.000 0.311 38 I C 0.289 176.403 176.117 -0.006 0.000 1.111 38 I CA -0.899 60.396 61.300 -0.008 0.000 0.976 38 I CB 2.045 40.040 38.000 -0.010 0.000 1.260 38 I HN 0.461 nan 8.210 nan 0.000 0.474 39 T N -0.383 114.167 114.554 -0.006 0.000 2.899 39 T HA 0.324 4.675 4.350 0.000 0.000 0.295 39 T C 1.284 175.982 174.700 -0.005 0.000 1.033 39 T CA -0.335 61.762 62.100 -0.005 0.000 1.084 39 T CB 1.110 69.975 68.868 -0.004 0.000 0.979 39 T HN 0.724 nan 8.240 nan 0.000 0.532 40 I N -1.037 119.531 120.570 -0.004 0.000 2.454 40 I HA -0.061 4.109 4.170 0.000 0.000 0.254 40 I C 1.366 177.481 176.117 -0.003 0.000 1.156 40 I CA 1.286 62.584 61.300 -0.003 0.000 1.433 40 I CB -0.522 37.477 38.000 -0.003 0.000 1.082 40 I HN 0.417 nan 8.210 nan 0.000 0.432 41 D N 1.356 121.754 120.400 -0.004 0.000 2.219 41 D HA -0.097 4.543 4.640 0.000 0.000 0.205 41 D C 2.395 178.692 176.300 -0.004 0.000 0.970 41 D CA 1.188 55.186 54.000 -0.004 0.000 0.851 41 D CB -0.001 40.797 40.800 -0.003 0.000 0.943 41 D HN 0.381 nan 8.370 nan 0.000 0.488 42 S N -0.178 115.519 115.700 -0.005 0.000 2.402 42 S HA -0.082 4.388 4.470 0.000 0.000 0.229 42 S C 2.283 176.880 174.600 -0.006 0.000 1.021 42 S CA 0.331 58.527 58.200 -0.006 0.000 0.974 42 S CB -0.003 63.193 63.200 -0.007 0.000 0.800 42 S HN 0.104 nan 8.310 nan 0.000 0.484 43 V N 1.972 121.883 119.914 -0.005 0.000 2.343 43 V HA -0.203 3.917 4.120 0.000 0.000 0.247 43 V C 2.626 178.718 176.094 -0.004 0.000 1.051 43 V CA 1.735 64.032 62.300 -0.005 0.000 1.036 43 V CB -1.179 30.641 31.823 -0.004 0.000 0.654 43 V HN 0.539 nan 8.190 nan 0.000 0.451 44 A N 0.004 122.821 122.820 -0.004 0.000 1.873 44 A HA -0.270 4.050 4.320 0.000 0.000 0.215 44 A C 2.082 179.664 177.584 -0.003 0.000 1.186 44 A CA 2.034 54.070 52.037 -0.003 0.000 0.616 44 A CB -0.695 18.303 19.000 -0.003 0.000 0.823 44 A HN 0.556 nan 8.150 nan 0.000 0.442 45 D N -0.379 120.019 120.400 -0.004 0.000 2.104 45 D HA -0.118 4.522 4.640 0.000 0.000 0.194 45 D C 1.534 177.832 176.300 -0.004 0.000 0.994 45 D CA 1.177 55.175 54.000 -0.004 0.000 0.830 45 D CB -0.178 40.620 40.800 -0.005 0.000 0.959 45 D HN 0.230 nan 8.370 nan 0.000 0.452 46 L N 0.240 121.460 121.223 -0.005 0.000 2.478 46 L HA 0.066 4.406 4.340 0.000 0.000 0.223 46 L C 0.421 177.288 176.870 -0.005 0.000 1.140 46 L CA 0.603 55.440 54.840 -0.006 0.000 0.842 46 L CB -0.537 41.517 42.059 -0.007 0.000 0.953 46 L HN 0.085 nan 8.230 nan 0.000 0.452 47 D N -0.044 120.354 120.400 -0.004 0.000 2.689 47 D HA -0.230 4.410 4.640 0.000 0.000 0.237 47 D C -0.169 176.129 176.300 -0.003 0.000 1.148 47 D CA 0.375 54.373 54.000 -0.003 0.000 0.656 47 D CB -0.983 39.816 40.800 -0.002 0.000 1.050 47 D HN 0.147 nan 8.370 nan 0.000 0.426 48 L N -0.365 120.856 121.223 -0.003 0.000 2.416 48 L HA 0.409 4.749 4.340 0.000 0.000 0.272 48 L C 1.056 177.925 176.870 -0.002 0.000 1.161 48 L CA -0.339 54.499 54.840 -0.003 0.000 0.845 48 L CB 0.930 42.986 42.059 -0.004 0.000 1.119 48 L HN 0.151 nan 8.230 nan 0.000 0.464 49 V N 0.991 120.904 119.914 -0.001 0.000 3.049 49 V HA 0.598 4.718 4.120 0.000 0.000 0.309 49 V C -2.708 173.387 176.094 0.002 0.000 1.148 49 V CA -2.666 59.634 62.300 0.001 0.000 0.990 49 V CB 1.816 33.640 31.823 0.001 0.000 1.039 49 V HN 0.475 nan 8.190 nan 0.000 0.430 50 P HA 0.356 nan 4.420 nan 0.000 0.264 50 P C 0.999 178.302 177.300 0.005 0.000 1.183 50 P CA 1.990 65.092 63.100 0.004 0.000 0.763 50 P CB 0.728 32.431 31.700 0.004 0.000 0.807 51 G N 1.785 110.589 108.800 0.007 0.000 2.234 51 G HA2 -0.191 3.769 3.960 0.000 0.000 0.235 51 G HA3 -0.191 3.769 3.960 0.000 0.000 0.235 51 G C 0.044 174.949 174.900 0.008 0.000 0.997 51 G CA -0.308 44.797 45.100 0.008 0.000 0.623 51 G HN 0.504 nan 8.290 nan 0.000 0.514 52 D N 1.553 121.957 120.400 0.006 0.000 2.423 52 D HA 0.393 5.033 4.640 0.000 0.000 0.238 52 D C 0.637 176.941 176.300 0.006 0.000 1.142 52 D CA 0.337 54.340 54.000 0.004 0.000 0.884 52 D CB 0.637 41.438 40.800 0.001 0.000 1.199 52 D HN 0.109 nan 8.370 nan 0.000 0.438 53 K N 1.357 121.761 120.400 0.006 0.000 2.227 53 K HA 0.375 4.695 4.320 0.000 0.000 0.280 53 K C -0.073 176.527 176.600 -0.001 0.000 1.041 53 K CA -0.585 55.706 56.287 0.008 0.000 0.905 53 K CB 1.185 33.692 32.500 0.011 0.000 1.068 53 K HN 0.306 nan 8.250 nan 0.000 0.470 54 V N -0.886 119.024 119.914 -0.007 0.000 3.160 54 V HA 0.614 4.734 4.120 0.000 0.000 0.310 54 V C -0.358 175.714 176.094 -0.038 0.000 1.181 54 V CA -0.855 61.433 62.300 -0.020 0.000 1.047 54 V CB 2.139 33.948 31.823 -0.024 0.000 1.068 54 V HN 0.587 nan 8.190 nan 0.000 0.441 55 T N 2.397 116.922 114.554 -0.048 0.000 2.788 55 T HA 0.752 5.102 4.350 0.000 0.000 0.296 55 T C 0.088 174.733 174.700 -0.092 0.000 1.009 55 T CA 0.269 62.324 62.100 -0.074 0.000 0.949 55 T CB 0.917 69.754 68.868 -0.053 0.000 0.946 55 T HN 1.339 nan 8.240 nan 0.000 0.453 56 A N 3.641 126.373 122.820 -0.146 0.000 2.409 56 A HA 0.673 4.993 4.320 0.000 0.000 0.262 56 A C -0.383 177.128 177.584 -0.122 0.000 1.113 56 A CA -0.440 51.515 52.037 -0.136 0.000 0.790 56 A CB 0.116 19.010 19.000 -0.177 0.000 1.046 56 A HN 0.722 nan 8.150 nan 0.000 0.496 57 L N 3.554 124.730 121.223 -0.080 0.000 2.362 57 L HA 0.720 5.060 4.340 0.000 0.000 0.275 57 L C -1.046 175.796 176.870 -0.047 0.000 0.998 57 L CA -0.240 54.563 54.840 -0.060 0.000 0.820 57 L CB 2.178 44.211 42.059 -0.044 0.000 1.270 57 L HN 0.423 nan 8.230 nan 0.000 0.415 58 V N 4.511 124.401 119.914 -0.040 0.000 2.577 58 V HA 0.419 4.539 4.120 0.000 0.000 0.303 58 V C -0.187 175.896 176.094 -0.018 0.000 1.042 58 V CA -0.994 61.290 62.300 -0.027 0.000 0.872 58 V CB 1.742 33.550 31.823 -0.025 0.000 0.998 58 V HN 0.716 nan 8.190 nan 0.000 0.423 59 K N 2.429 122.821 120.400 -0.013 0.000 2.401 59 K HA 0.392 4.712 4.320 0.000 0.000 0.278 59 K C 1.361 177.957 176.600 -0.006 0.000 1.018 59 K CA 0.479 56.760 56.287 -0.009 0.000 0.981 59 K CB 1.304 33.800 32.500 -0.008 0.000 0.933 59 K HN 0.865 nan 8.250 nan 0.000 0.477 60 A N 2.724 125.542 122.820 -0.004 0.000 1.948 60 A HA -0.179 4.141 4.320 0.000 0.000 0.220 60 A C 1.828 179.412 177.584 -0.000 0.000 1.177 60 A CA 2.291 54.328 52.037 -0.001 0.000 0.636 60 A CB -0.965 18.036 19.000 0.000 0.000 0.815 60 A HN 0.935 nan 8.150 nan 0.000 0.449 61 T N -2.537 112.016 114.554 -0.001 0.000 3.113 61 T HA 0.039 4.389 4.350 0.000 0.000 0.263 61 T C 0.978 175.677 174.700 -0.001 0.000 1.143 61 T CA 1.274 63.373 62.100 -0.001 0.000 1.090 61 T CB -0.148 68.719 68.868 -0.001 0.000 0.922 61 T HN 0.634 nan 8.240 nan 0.000 0.521 62 E N 0.157 120.356 120.200 -0.002 0.000 2.501 62 E HA 0.324 4.674 4.350 0.000 0.000 0.200 62 E C -0.036 176.564 176.600 -0.001 0.000 1.016 62 E CA -0.276 56.123 56.400 -0.002 0.000 0.921 62 E CB 0.382 30.079 29.700 -0.004 0.000 1.034 62 E HN 0.516 nan 8.360 nan 0.000 0.468 63 M N 1.884 121.484 119.600 0.001 0.000 2.101 63 M HA 0.245 4.725 4.480 0.000 0.000 0.340 63 M C -0.723 175.580 176.300 0.005 0.000 1.057 63 M CA -0.269 55.033 55.300 0.004 0.000 0.984 63 M CB 1.087 33.691 32.600 0.005 0.000 1.560 63 M HN -0.161 nan 8.290 nan 0.000 0.435 64 E N 2.471 122.675 120.200 0.006 0.000 2.280 64 E HA 0.561 4.911 4.350 0.000 0.000 0.261 64 E C -1.246 175.359 176.600 0.008 0.000 1.088 64 E CA -0.853 55.551 56.400 0.006 0.000 0.915 64 E CB 2.208 31.911 29.700 0.005 0.000 1.141 64 E HN 0.493 nan 8.360 nan 0.000 0.433 65 V N 2.318 122.237 119.914 0.007 0.000 2.604 65 V HA 0.315 4.435 4.120 0.000 0.000 0.305 65 V C -0.952 175.146 176.094 0.007 0.000 1.043 65 V CA -0.816 61.489 62.300 0.008 0.000 0.888 65 V CB 1.360 33.187 31.823 0.007 0.000 0.995 65 V HN 0.383 nan 8.190 nan 0.000 0.429 66 L N 4.641 125.869 121.223 0.007 0.000 2.346 66 L HA 0.752 5.092 4.340 0.000 0.000 0.274 66 L C -0.202 176.671 176.870 0.006 0.000 1.007 66 L CA -0.079 54.765 54.840 0.006 0.000 0.818 66 L CB 1.608 43.671 42.059 0.007 0.000 1.284 66 L HN 0.711 nan 8.230 nan 0.000 0.424 67 K N 0.000 120.403 120.400 0.004 0.000 2.780 67 K HA 0.000 4.320 4.320 0.000 0.000 0.191 67 K CA 0.000 56.289 56.287 0.004 0.000 0.838 67 K CB 0.000 32.502 32.500 0.004 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543