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 3ohk_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 E N 3.524 123.669 120.200 -0.091 0.000 2.393 2 E HA 0.924 5.274 4.350 0.000 0.000 0.273 2 E C -1.641 174.800 176.600 -0.266 0.000 0.918 2 E CA -1.347 54.967 56.400 -0.143 0.000 0.773 2 E CB 2.283 31.912 29.700 -0.120 0.000 1.275 2 E HN 0.846 nan 8.360 nan 0.000 0.451 3 A N 1.758 124.412 122.820 -0.276 0.000 2.374 3 A HA 0.645 4.965 4.320 0.000 0.000 0.317 3 A C -0.795 176.659 177.584 -0.218 0.000 1.094 3 A CA -0.799 51.021 52.037 -0.362 0.000 0.765 3 A CB 1.474 20.271 19.000 -0.338 0.000 1.268 3 A HN 0.689 nan 8.150 nan 0.000 0.438 4 K N 0.561 120.854 120.400 -0.179 0.000 2.395 4 K HA 0.839 5.159 4.320 0.000 0.000 0.247 4 K C -0.112 176.429 176.600 -0.099 0.000 0.973 4 K CA -0.119 56.088 56.287 -0.134 0.000 0.828 4 K CB 2.121 34.553 32.500 -0.112 0.000 1.272 4 K HN 0.681 nan 8.250 nan 0.000 0.439 5 A N 2.457 125.213 122.820 -0.107 0.000 2.008 5 A HA 0.384 4.704 4.320 0.000 0.000 0.201 5 A C -0.016 177.521 177.584 -0.077 0.000 1.794 5 A CA 0.135 52.123 52.037 -0.082 0.000 0.952 5 A CB -0.333 18.619 19.000 -0.081 0.000 1.147 5 A HN 0.836 nan 8.150 nan 0.000 0.589 6 I N -0.481 120.028 120.570 -0.101 0.000 8.319 6 I HA -0.176 3.994 4.170 0.000 0.000 0.126 6 I C 0.066 176.145 176.117 -0.064 0.000 1.836 6 I CA 0.219 61.466 61.300 -0.088 0.000 2.073 6 I CB -1.446 36.502 38.000 -0.086 0.000 3.775 6 I HN 0.519 nan 8.210 nan 0.000 0.180 7 A N 7.835 130.626 122.820 -0.049 0.000 2.252 7 A HA 0.669 4.989 4.320 0.000 0.000 0.309 7 A C 0.359 177.931 177.584 -0.021 0.000 1.285 7 A CA -0.545 51.478 52.037 -0.023 0.000 0.900 7 A CB 0.590 19.583 19.000 -0.011 0.000 1.157 7 A HN 0.614 nan 8.150 nan 0.000 0.536 8 R N 1.737 122.219 120.500 -0.031 0.000 2.312 8 R HA 0.419 4.759 4.340 0.000 0.000 0.311 8 R C -0.909 175.467 176.300 0.126 0.000 1.004 8 R CA -0.403 55.628 56.100 -0.115 0.000 0.902 8 R CB 0.471 30.547 30.300 -0.373 0.000 1.073 8 R HN 0.839 nan 8.270 nan 0.000 0.457 9 Y N -0.648 119.897 120.300 0.408 0.000 4.569 9 Y HA -0.319 4.231 4.550 0.000 0.000 0.237 9 Y C 1.406 177.278 175.900 -0.047 0.000 1.090 9 Y CA 0.134 58.293 58.100 0.097 0.000 2.052 9 Y CB -2.355 36.159 38.460 0.090 0.000 1.621 9 Y HN 0.436 nan 8.280 nan 0.000 0.682 10 V N -0.247 119.643 119.914 -0.040 0.000 2.231 10 V HA -0.339 3.781 4.120 0.000 0.000 0.250 10 V C 2.023 177.946 176.094 -0.285 0.000 1.058 10 V CA 2.503 64.643 62.300 -0.266 0.000 1.022 10 V CB -0.325 31.197 31.823 -0.502 0.000 0.640 10 V HN 0.635 nan 8.190 nan 0.000 0.445 11 R N -0.690 119.689 120.500 -0.201 0.000 2.978 11 R HA -0.051 4.289 4.340 0.000 0.000 0.273 11 R C -0.987 175.246 176.300 -0.112 0.000 1.083 11 R CA 0.545 56.578 56.100 -0.112 0.000 0.705 11 R CB -1.483 28.788 30.300 -0.047 0.000 1.423 11 R HN 0.591 nan 8.270 nan 0.000 0.382 12 I N -0.630 119.867 120.570 -0.122 0.000 3.095 12 I HA 0.423 4.593 4.170 0.000 0.000 0.310 12 I C -0.333 175.766 176.117 -0.030 0.000 1.196 12 I CA -0.635 60.651 61.300 -0.023 0.000 0.985 12 I CB 2.316 40.327 38.000 0.018 0.000 1.250 12 I HN 0.192 nan 8.210 nan 0.000 0.446 13 S N 5.267 120.969 115.700 0.003 0.000 2.499 13 S HA 0.362 4.832 4.470 0.000 0.000 0.275 13 S C -1.805 172.790 174.600 -0.008 0.000 1.257 13 S CA -1.119 57.075 58.200 -0.009 0.000 1.050 13 S CB 1.140 64.341 63.200 0.003 0.000 0.937 13 S HN 0.465 nan 8.310 nan 0.000 0.490 14 P HA -0.245 nan 4.420 nan 0.000 0.219 14 P C 1.509 178.812 177.300 0.004 0.000 1.159 14 P CA 1.547 64.636 63.100 -0.018 0.000 0.944 14 P CB -0.030 31.652 31.700 -0.029 0.000 0.792 15 R N -0.052 120.450 120.500 0.004 0.000 2.133 15 R HA -0.212 4.128 4.340 0.000 0.000 0.247 15 R C 2.112 178.425 176.300 0.022 0.000 1.151 15 R CA 2.051 58.158 56.100 0.012 0.000 0.971 15 R CB -0.298 30.008 30.300 0.009 0.000 0.866 15 R HN 0.173 nan 8.270 nan 0.000 0.447 16 K N -0.774 119.642 120.400 0.026 0.000 2.062 16 K HA -0.050 4.270 4.320 0.000 0.000 0.205 16 K C 1.909 178.540 176.600 0.051 0.000 1.051 16 K CA 1.482 57.793 56.287 0.039 0.000 0.941 16 K CB 0.225 32.753 32.500 0.046 0.000 0.719 16 K HN 0.080 nan 8.250 nan 0.000 0.440 17 V N 0.684 120.631 119.914 0.054 0.000 2.488 17 V HA -0.094 4.026 4.120 0.000 0.000 0.246 17 V C 2.043 178.169 176.094 0.052 0.000 1.046 17 V CA 1.073 63.415 62.300 0.069 0.000 1.053 17 V CB -0.594 31.273 31.823 0.072 0.000 0.679 17 V HN 0.178 nan 8.190 nan 0.000 0.458 18 R N -0.043 120.482 120.500 0.041 0.000 2.113 18 R HA -0.216 4.124 4.340 0.000 0.000 0.244 18 R C 2.242 178.565 176.300 0.039 0.000 1.142 18 R CA 1.771 57.895 56.100 0.040 0.000 0.953 18 R CB -0.761 29.560 30.300 0.035 0.000 0.860 18 R HN 0.299 nan 8.270 nan 0.000 0.438 19 L N 0.205 121.450 121.223 0.037 0.000 2.064 19 L HA -0.234 4.106 4.340 0.000 0.000 0.216 19 L C 2.378 179.271 176.870 0.037 0.000 1.077 19 L CA 1.851 56.712 54.840 0.035 0.000 0.766 19 L CB -0.765 41.315 42.059 0.035 0.000 0.890 19 L HN 0.253 nan 8.230 nan 0.000 0.435 20 V N -3.959 115.981 119.914 0.043 0.000 2.599 20 V HA -0.046 4.074 4.120 0.000 0.000 0.245 20 V C 2.207 178.322 176.094 0.034 0.000 1.046 20 V CA 1.105 63.429 62.300 0.041 0.000 1.065 20 V CB -0.198 31.655 31.823 0.050 0.000 0.703 20 V HN 0.098 nan 8.190 nan 0.000 0.464 21 V N 1.620 121.554 119.914 0.033 0.000 2.380 21 V HA -0.269 3.851 4.120 0.000 0.000 0.251 21 V C 2.551 178.659 176.094 0.023 0.000 1.063 21 V CA 2.665 64.978 62.300 0.021 0.000 1.055 21 V CB -1.068 30.767 31.823 0.018 0.000 0.657 21 V HN 0.580 nan 8.190 nan 0.000 0.455 22 D N -0.117 120.301 120.400 0.030 0.000 2.116 22 D HA -0.169 4.471 4.640 0.000 0.000 0.193 22 D C 2.038 178.355 176.300 0.029 0.000 0.998 22 D CA 1.013 55.031 54.000 0.030 0.000 0.836 22 D CB -0.373 40.445 40.800 0.031 0.000 0.951 22 D HN 0.208 nan 8.370 nan 0.000 0.449 23 L N 0.489 121.730 121.223 0.029 0.000 2.089 23 L HA -0.167 4.173 4.340 0.000 0.000 0.213 23 L C 2.193 179.081 176.870 0.029 0.000 1.079 23 L CA 1.487 56.345 54.840 0.030 0.000 0.758 23 L CB -0.941 41.138 42.059 0.033 0.000 0.891 23 L HN 0.253 nan 8.230 nan 0.000 0.433 24 I N -4.123 116.461 120.570 0.024 0.000 4.018 24 I HA 0.170 4.340 4.170 0.000 0.000 0.337 24 I C 1.260 177.389 176.117 0.020 0.000 1.327 24 I CA -0.257 61.056 61.300 0.022 0.000 1.100 24 I CB -0.216 37.791 38.000 0.011 0.000 1.025 24 I HN -0.069 nan 8.210 nan 0.000 0.396 25 R N 2.664 123.176 120.500 0.020 0.000 2.480 25 R HA 0.278 4.618 4.340 0.000 0.000 0.303 25 R C 0.905 177.232 176.300 0.046 0.000 0.985 25 R CA 1.175 57.286 56.100 0.019 0.000 1.051 25 R CB -0.073 30.242 30.300 0.025 0.000 0.935 25 R HN 0.625 nan 8.270 nan 0.000 0.410 26 G N 3.707 112.542 108.800 0.059 0.000 2.248 26 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 26 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 26 G C -0.699 174.300 174.900 0.164 0.000 1.082 26 G CA 0.245 45.434 45.100 0.148 0.000 0.863 26 G HN 0.594 nan 8.290 nan 0.000 0.495 27 K N 0.142 120.627 120.400 0.141 0.000 2.375 27 K HA 0.630 4.950 4.320 0.000 0.000 0.249 27 K C 0.620 177.309 176.600 0.149 0.000 0.942 27 K CA -0.305 56.056 56.287 0.124 0.000 0.806 27 K CB 1.806 34.349 32.500 0.072 0.000 1.227 27 K HN 0.630 nan 8.250 nan 0.000 0.430 28 S N 1.668 117.444 115.700 0.127 0.000 2.702 28 S HA -0.106 4.364 4.470 0.000 0.000 0.314 28 S C 1.247 175.898 174.600 0.085 0.000 1.244 28 S CA -0.461 57.808 58.200 0.115 0.000 1.058 28 S CB 0.154 63.399 63.200 0.074 0.000 0.783 28 S HN 0.705 nan 8.310 nan 0.000 0.503 29 L N 2.505 123.776 121.223 0.080 0.000 2.171 29 L HA -0.216 4.124 4.340 0.000 0.000 0.216 29 L C 2.257 179.149 176.870 0.037 0.000 1.084 29 L CA 2.476 57.341 54.840 0.042 0.000 0.771 29 L CB -0.930 41.148 42.059 0.031 0.000 0.890 29 L HN 0.984 nan 8.230 nan 0.000 0.437 30 E N -0.602 119.624 120.200 0.044 0.000 2.017 30 E HA -0.282 4.068 4.350 0.000 0.000 0.193 30 E C 2.127 178.752 176.600 0.041 0.000 0.997 30 E CA 1.412 57.835 56.400 0.039 0.000 0.804 30 E CB -0.207 29.517 29.700 0.039 0.000 0.757 30 E HN 0.687 nan 8.360 nan 0.000 0.448 31 E N -0.113 120.114 120.200 0.045 0.000 2.049 31 E HA -0.279 4.071 4.350 0.000 0.000 0.198 31 E C 1.960 178.587 176.600 0.045 0.000 1.007 31 E CA 1.302 57.729 56.400 0.045 0.000 0.809 31 E CB -0.200 29.527 29.700 0.045 0.000 0.749 31 E HN 0.339 nan 8.360 nan 0.000 0.450 32 A N 0.858 123.702 122.820 0.041 0.000 1.892 32 A HA -0.286 4.034 4.320 0.000 0.000 0.218 32 A C 2.125 179.725 177.584 0.027 0.000 1.188 32 A CA 2.026 54.082 52.037 0.031 0.000 0.631 32 A CB -0.608 18.404 19.000 0.020 0.000 0.822 32 A HN 0.166 nan 8.150 nan 0.000 0.447 33 R N -0.392 120.123 120.500 0.025 0.000 2.080 33 R HA -0.147 4.193 4.340 0.000 0.000 0.236 33 R C 2.188 178.511 176.300 0.039 0.000 1.137 33 R CA 2.055 58.166 56.100 0.020 0.000 0.943 33 R CB -0.509 29.802 30.300 0.019 0.000 0.846 33 R HN 0.772 nan 8.270 nan 0.000 0.431 34 N N -0.083 118.655 118.700 0.064 0.000 2.025 34 N HA -0.173 4.567 4.740 0.000 0.000 0.194 34 N C 1.800 177.394 175.510 0.140 0.000 1.044 34 N CA 1.536 54.655 53.050 0.115 0.000 0.851 34 N CB -0.179 38.368 38.487 0.100 0.000 1.036 34 N HN 0.099 nan 8.380 nan 0.000 0.422 35 I N 1.426 122.053 120.570 0.095 0.000 2.074 35 I HA -0.370 3.800 4.170 0.000 0.000 0.238 35 I C 2.188 178.357 176.117 0.086 0.000 1.037 35 I CA 1.433 62.787 61.300 0.090 0.000 1.301 35 I CB -0.612 37.423 38.000 0.059 0.000 1.016 35 I HN 0.208 nan 8.210 nan 0.000 0.400 36 L N -0.038 121.213 121.223 0.046 0.000 2.013 36 L HA -0.273 4.067 4.340 0.000 0.000 0.212 36 L C 2.763 179.624 176.870 -0.014 0.000 1.073 36 L CA 1.516 56.367 54.840 0.018 0.000 0.753 36 L CB -0.707 41.351 42.059 -0.002 0.000 0.890 36 L HN 0.250 nan 8.230 nan 0.000 0.432 37 R N 0.076 120.552 120.500 -0.039 0.000 2.159 37 R HA -0.240 4.100 4.340 0.000 0.000 0.252 37 R C 1.050 177.127 176.300 -0.372 0.000 1.144 37 R CA 1.991 57.968 56.100 -0.205 0.000 0.961 37 R CB -0.352 29.840 30.300 -0.180 0.000 0.877 37 R HN 0.364 nan 8.270 nan 0.000 0.444 38 Y N -0.584 119.721 120.300 0.009 0.000 2.751 38 Y HA 0.325 4.875 4.550 0.000 0.000 0.289 38 Y C -0.461 175.445 175.900 0.010 0.000 1.110 38 Y CA -0.376 57.729 58.100 0.008 0.000 1.251 38 Y CB 0.804 39.268 38.460 0.007 0.000 1.178 38 Y HN -0.121 nan 8.280 nan 0.000 0.540 39 T N 0.747 115.351 114.554 0.083 0.000 2.767 39 T HA 0.087 4.437 4.350 0.000 0.000 0.284 39 T C 0.020 174.744 174.700 0.040 0.000 0.973 39 T CA -0.652 61.486 62.100 0.065 0.000 0.996 39 T CB 0.521 69.419 68.868 0.049 0.000 0.927 39 T HN 0.093 nan 8.240 nan 0.000 0.456 40 N N 4.399 123.125 118.700 0.044 0.000 2.807 40 N HA 0.157 4.897 4.740 0.000 0.000 0.259 40 N C -0.867 174.658 175.510 0.024 0.000 1.149 40 N CA -0.097 52.971 53.050 0.030 0.000 1.042 40 N CB -0.226 38.281 38.487 0.033 0.000 1.367 40 N HN 0.371 nan 8.380 nan 0.000 0.516 41 K N 1.117 121.529 120.400 0.019 0.000 2.569 41 K HA 0.096 4.416 4.320 0.000 0.000 0.259 41 K C 0.573 177.186 176.600 0.022 0.000 0.932 41 K CA -0.546 55.757 56.287 0.027 0.000 0.833 41 K CB 1.463 33.987 32.500 0.041 0.000 1.340 41 K HN 0.284 nan 8.250 nan 0.000 0.429 42 R N 1.197 121.713 120.500 0.026 0.000 2.105 42 R HA -0.134 4.206 4.340 0.000 0.000 0.239 42 R C 1.586 177.924 176.300 0.065 0.000 1.135 42 R CA 2.470 58.578 56.100 0.014 0.000 0.967 42 R CB -0.433 29.901 30.300 0.056 0.000 0.861 42 R HN 0.838 nan 8.270 nan 0.000 0.442 43 G N 0.179 109.055 108.800 0.126 0.000 2.469 43 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 43 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 43 G C 1.521 176.506 174.900 0.141 0.000 1.150 43 G CA 1.016 46.230 45.100 0.190 0.000 0.763 43 G HN 0.528 nan 8.290 nan 0.000 0.561 44 A N 0.536 123.401 122.820 0.074 0.000 1.870 44 A HA -0.240 4.080 4.320 0.000 0.000 0.219 44 A C 2.132 179.735 177.584 0.031 0.000 1.224 44 A CA 2.164 54.227 52.037 0.043 0.000 0.650 44 A CB -1.168 17.845 19.000 0.022 0.000 0.836 44 A HN 0.592 nan 8.150 nan 0.000 0.454 45 Y N -0.288 119.918 120.300 -0.155 0.000 1.967 45 Y HA -0.358 4.192 4.550 0.000 0.000 0.260 45 Y C 2.074 177.865 175.900 -0.181 0.000 1.181 45 Y CA 2.457 60.408 58.100 -0.248 0.000 1.097 45 Y CB -0.988 37.190 38.460 -0.470 0.000 0.934 45 Y HN 0.294 nan 8.280 nan 0.000 0.492 46 F N -0.488 119.487 119.950 0.041 0.000 2.043 46 F HA -0.311 4.216 4.527 0.000 0.000 0.297 46 F C 2.566 178.294 175.800 -0.119 0.000 1.118 46 F CA 1.892 59.845 58.000 -0.077 0.000 1.202 46 F CB -1.576 37.460 39.000 0.061 0.000 0.965 46 F HN -0.025 nan 8.300 nan 0.000 0.482 47 V N -0.139 119.847 119.914 0.120 0.000 2.407 47 V HA -0.282 3.838 4.120 0.000 0.000 0.248 47 V C 2.563 178.641 176.094 -0.027 0.000 1.055 47 V CA 1.613 63.937 62.300 0.040 0.000 1.049 47 V CB -1.419 30.427 31.823 0.039 0.000 0.662 47 V HN 0.395 nan 8.190 nan 0.000 0.455 48 A N -0.163 122.621 122.820 -0.059 0.000 1.883 48 A HA -0.297 4.023 4.320 0.000 0.000 0.217 48 A C 2.325 179.839 177.584 -0.116 0.000 1.186 48 A CA 2.330 54.317 52.037 -0.084 0.000 0.624 48 A CB -0.521 18.422 19.000 -0.095 0.000 0.822 48 A HN 0.518 nan 8.150 nan 0.000 0.444 49 K N -0.496 119.788 120.400 -0.193 0.000 2.032 49 K HA -0.136 4.184 4.320 0.000 0.000 0.209 49 K C 1.941 178.480 176.600 -0.102 0.000 1.048 49 K CA 1.737 57.907 56.287 -0.195 0.000 0.927 49 K CB -0.354 31.956 32.500 -0.316 0.000 0.712 49 K HN 0.316 nan 8.250 nan 0.000 0.441 50 V N 1.113 120.985 119.914 -0.070 0.000 2.358 50 V HA -0.184 3.936 4.120 0.000 0.000 0.246 50 V C 1.990 178.046 176.094 -0.064 0.000 1.047 50 V CA 1.414 63.681 62.300 -0.054 0.000 1.035 50 V CB -0.339 31.457 31.823 -0.045 0.000 0.658 50 V HN 0.427 nan 8.190 nan 0.000 0.452 51 L N 0.052 121.236 121.223 -0.064 0.000 1.997 51 L HA -0.258 4.082 4.340 0.000 0.000 0.216 51 L C 2.662 179.499 176.870 -0.055 0.000 1.074 51 L CA 2.960 57.763 54.840 -0.061 0.000 0.763 51 L CB -0.727 41.302 42.059 -0.051 0.000 0.890 51 L HN 0.468 nan 8.230 nan 0.000 0.434 52 E N -0.322 119.845 120.200 -0.055 0.000 2.038 52 E HA -0.219 4.131 4.350 0.000 0.000 0.195 52 E C 2.362 178.939 176.600 -0.037 0.000 1.000 52 E CA 1.666 58.039 56.400 -0.045 0.000 0.803 52 E CB -0.346 29.323 29.700 -0.051 0.000 0.750 52 E HN 0.444 nan 8.360 nan 0.000 0.448 53 S N -0.586 115.090 115.700 -0.041 0.000 2.400 53 S HA -0.205 4.265 4.470 0.000 0.000 0.232 53 S C 1.988 176.571 174.600 -0.028 0.000 1.025 53 S CA 1.439 59.621 58.200 -0.029 0.000 0.993 53 S CB -0.368 62.815 63.200 -0.029 0.000 0.808 53 S HN 0.359 nan 8.310 nan 0.000 0.478 54 A N 1.465 124.258 122.820 -0.045 0.000 1.877 54 A HA 0.171 4.491 4.320 0.000 0.000 0.216 54 A C 2.531 180.090 177.584 -0.041 0.000 1.186 54 A CA 1.968 53.972 52.037 -0.056 0.000 0.620 54 A CB -1.562 17.387 19.000 -0.085 0.000 0.822 54 A HN 0.804 nan 8.150 nan 0.000 0.443 55 A N -0.004 122.795 122.820 -0.035 0.000 1.851 55 A HA 0.096 4.416 4.320 0.000 0.000 0.216 55 A C 2.532 180.116 177.584 -0.001 0.000 1.195 55 A CA 2.665 54.690 52.037 -0.019 0.000 0.622 55 A CB -1.404 17.586 19.000 -0.016 0.000 0.831 55 A HN 1.248 nan 8.150 nan 0.000 0.444 56 A N 0.155 122.975 122.820 -0.001 0.000 1.912 56 A HA -0.372 3.948 4.320 0.000 0.000 0.217 56 A C 1.788 179.392 177.584 0.033 0.000 1.309 56 A CA 2.378 54.421 52.037 0.010 0.000 0.726 56 A CB -1.575 17.427 19.000 0.004 0.000 0.840 56 A HN 0.742 nan 8.150 nan 0.000 0.473 57 N N -0.300 118.426 118.700 0.042 0.000 2.184 57 N HA -0.359 4.381 4.740 0.000 0.000 0.188 57 N C 1.903 177.524 175.510 0.185 0.000 0.923 57 N CA 1.948 55.062 53.050 0.107 0.000 0.897 57 N CB -0.490 38.048 38.487 0.084 0.000 1.060 57 N HN 0.660 nan 8.380 nan 0.000 0.763 58 A N 0.977 123.850 122.820 0.088 0.000 1.885 58 A HA -0.235 4.085 4.320 0.000 0.000 0.215 58 A C 2.401 180.056 177.584 0.119 0.000 1.255 58 A CA 2.320 54.401 52.037 0.074 0.000 0.692 58 A CB -1.368 17.630 19.000 -0.004 0.000 0.842 58 A HN 0.182 nan 8.150 nan 0.000 0.465 59 V N 0.947 120.896 119.914 0.059 0.000 2.226 59 V HA -0.385 3.735 4.120 0.000 0.000 0.254 59 V C 2.559 178.678 176.094 0.042 0.000 1.065 59 V CA 2.657 64.982 62.300 0.043 0.000 1.039 59 V CB -0.966 30.871 31.823 0.023 0.000 0.653 59 V HN 0.737 nan 8.190 nan 0.000 0.450 60 N N -0.278 118.444 118.700 0.037 0.000 2.106 60 N HA -0.125 4.615 4.740 0.000 0.000 0.188 60 N C 1.565 177.063 175.510 -0.020 0.000 1.029 60 N CA 2.109 55.165 53.050 0.010 0.000 0.848 60 N CB -0.173 38.319 38.487 0.007 0.000 1.007 60 N HN 0.674 nan 8.380 nan 0.000 0.423 61 N N -1.399 117.286 118.700 -0.025 0.000 2.405 61 N HA 0.008 4.748 4.740 0.000 0.000 0.175 61 N C -0.041 175.211 175.510 -0.431 0.000 1.051 61 N CA 0.330 53.239 53.050 -0.235 0.000 0.899 61 N CB 0.314 38.598 38.487 -0.339 0.000 1.000 61 N HN 0.297 nan 8.380 nan 0.000 0.451 62 H N 0.527 119.590 119.070 -0.010 0.000 2.510 62 H HA 0.086 4.642 4.556 0.000 0.000 0.266 62 H C -0.932 174.391 175.328 -0.007 0.000 1.146 62 H CA -0.881 55.161 56.048 -0.009 0.000 0.993 62 H CB -0.300 29.455 29.762 -0.011 0.000 1.727 62 H HN 0.161 nan 8.280 nan 0.000 0.590 63 D N 0.533 120.967 120.400 0.057 0.000 3.651 63 D HA -0.283 4.357 4.640 0.000 0.000 0.191 63 D C 0.323 176.651 176.300 0.047 0.000 1.196 63 D CA 0.594 54.617 54.000 0.037 0.000 0.897 63 D CB -0.282 40.528 40.800 0.016 0.000 0.872 63 D HN 0.508 nan 8.370 nan 0.000 0.441 64 M N 0.958 120.585 119.600 0.044 0.000 2.312 64 M HA 0.194 4.674 4.480 0.000 0.000 0.260 64 M C -0.119 176.191 176.300 0.017 0.000 1.253 64 M CA -0.019 55.302 55.300 0.035 0.000 1.114 64 M CB 0.746 33.370 32.600 0.041 0.000 1.660 64 M HN 0.412 nan 8.290 nan 0.000 0.581 65 L N 1.237 122.468 121.223 0.014 0.000 1.794 65 L HA -0.170 4.170 4.340 0.000 0.000 0.658 65 L C 0.682 177.556 176.870 0.007 0.000 1.026 65 L CA -0.335 54.508 54.840 0.005 0.000 1.368 65 L CB -0.648 41.408 42.059 -0.006 0.000 2.176 65 L HN 0.287 nan 8.230 nan 0.000 1.022 66 E N 1.744 121.949 120.200 0.008 0.000 2.164 66 E HA -0.315 4.035 4.350 0.000 0.000 0.233 66 E C 1.330 177.938 176.600 0.012 0.000 1.073 66 E CA 2.741 59.147 56.400 0.011 0.000 0.941 66 E CB 0.083 29.788 29.700 0.009 0.000 0.820 66 E HN 0.778 nan 8.360 nan 0.000 0.486 67 D N -0.742 119.661 120.400 0.006 0.000 2.220 67 D HA -0.228 4.412 4.640 0.000 0.000 0.198 67 D C 1.927 178.224 176.300 -0.004 0.000 1.001 67 D CA 1.196 55.198 54.000 0.003 0.000 0.875 67 D CB -0.195 40.601 40.800 -0.006 0.000 0.921 67 D HN 0.304 nan 8.370 nan 0.000 0.454 68 R N -0.229 120.264 120.500 -0.012 0.000 2.265 68 R HA 0.122 4.462 4.340 0.000 0.000 0.194 68 R C 0.428 176.759 176.300 0.051 0.000 0.931 68 R CA -0.148 55.936 56.100 -0.027 0.000 1.032 68 R CB 0.277 30.539 30.300 -0.063 0.000 0.980 68 R HN 0.115 nan 8.270 nan 0.000 0.497 69 L N 0.797 122.063 121.223 0.072 0.000 2.417 69 L HA 0.239 4.579 4.340 0.000 0.000 0.268 69 L C 0.135 177.135 176.870 0.216 0.000 1.158 69 L CA -0.361 54.555 54.840 0.127 0.000 0.819 69 L CB -0.182 41.903 42.059 0.044 0.000 1.112 69 L HN 0.022 nan 8.230 nan 0.000 0.458 70 Y N -1.207 119.086 120.300 -0.012 0.000 2.790 70 Y HA 0.806 5.356 4.550 0.000 0.000 0.323 70 Y C -0.591 175.300 175.900 -0.015 0.000 1.230 70 Y CA -1.690 56.407 58.100 -0.005 0.000 1.121 70 Y CB 1.289 39.753 38.460 0.007 0.000 1.328 70 Y HN 0.082 nan 8.280 nan 0.000 0.514 71 V N 2.952 122.776 119.914 -0.151 0.000 2.267 71 V HA 0.125 4.245 4.120 0.000 0.000 0.254 71 V C 1.005 176.850 176.094 -0.416 0.000 1.144 71 V CA -0.226 61.922 62.300 -0.252 0.000 0.992 71 V CB -0.056 31.716 31.823 -0.084 0.000 1.199 71 V HN 0.846 nan 8.190 nan 0.000 0.493 72 K N 4.192 124.155 120.400 -0.729 0.000 1.987 72 K HA -0.029 4.291 4.320 0.000 0.000 0.216 72 K C 0.751 177.228 176.600 -0.204 0.000 1.051 72 K CA 1.859 57.792 56.287 -0.590 0.000 0.942 72 K CB 0.045 32.264 32.500 -0.469 0.000 0.722 72 K HN 0.737 nan 8.250 nan 0.000 0.444 73 A N -1.405 121.314 122.820 -0.168 0.000 2.566 73 A HA 0.806 5.126 4.320 0.000 0.000 0.292 73 A C -1.572 175.927 177.584 -0.142 0.000 1.112 73 A CA -0.472 51.519 52.037 -0.076 0.000 0.707 73 A CB 1.860 20.867 19.000 0.013 0.000 1.302 73 A HN 0.403 nan 8.150 nan 0.000 0.409 74 A N -0.224 122.530 122.820 -0.109 0.000 2.612 74 A HA 0.938 5.258 4.320 0.000 0.000 0.293 74 A C -1.265 176.245 177.584 -0.124 0.000 1.075 74 A CA -0.135 51.754 52.037 -0.247 0.000 0.680 74 A CB 0.990 19.901 19.000 -0.149 0.000 1.279 74 A HN 2.305 nan 8.150 nan 0.000 0.411 75 Y N -1.936 118.352 120.300 -0.020 0.000 2.638 75 Y HA 0.607 5.157 4.550 0.000 0.000 0.334 75 Y C -0.972 174.922 175.900 -0.010 0.000 1.182 75 Y CA -1.077 57.016 58.100 -0.013 0.000 1.102 75 Y CB 0.754 39.205 38.460 -0.015 0.000 1.343 75 Y HN 1.536 nan 8.280 nan 0.000 0.463 76 V N 0.132 120.188 119.914 0.237 0.000 2.815 76 V HA 0.881 5.001 4.120 0.000 0.000 0.314 76 V C -1.523 174.646 176.094 0.126 0.000 1.064 76 V CA -0.244 62.148 62.300 0.153 0.000 0.952 76 V CB 2.043 33.903 31.823 0.062 0.000 1.020 76 V HN 0.853 nan 8.190 nan 0.000 0.439 77 D N 1.948 122.399 120.400 0.086 0.000 2.819 77 D HA 0.361 5.001 4.640 0.000 0.000 0.232 77 D C -1.002 175.254 176.300 -0.073 0.000 1.160 77 D CA -0.248 53.771 54.000 0.032 0.000 0.858 77 D CB 2.337 43.190 40.800 0.088 0.000 1.610 77 D HN 0.922 nan 8.370 nan 0.000 0.481 78 E N 0.471 120.616 120.200 -0.091 0.000 2.299 78 E HA 0.441 4.791 4.350 0.000 0.000 0.272 78 E C 0.366 176.805 176.600 -0.269 0.000 1.043 78 E CA -0.223 56.087 56.400 -0.151 0.000 0.895 78 E CB 0.533 30.182 29.700 -0.084 0.000 1.011 78 E HN 0.474 nan 8.360 nan 0.000 0.432 79 G N 4.645 113.152 108.800 -0.487 0.000 2.563 79 G HA2 0.320 4.280 3.960 0.000 0.000 0.283 79 G HA3 0.320 4.280 3.960 0.000 0.000 0.283 79 G C -2.233 172.576 174.900 -0.152 0.000 1.309 79 G CA -1.185 43.597 45.100 -0.531 0.000 1.022 79 G HN 0.584 nan 8.290 nan 0.000 0.501 80 P HA 0.317 nan 4.420 nan 0.000 0.271 80 P C -0.192 177.117 177.300 0.015 0.000 1.216 80 P CA -0.035 63.084 63.100 0.032 0.000 0.771 80 P CB 1.039 32.796 31.700 0.094 0.000 0.864 81 A N 3.815 126.636 122.820 0.001 0.000 2.351 81 A HA 0.350 4.670 4.320 0.000 0.000 0.257 81 A C -0.190 177.397 177.584 0.005 0.000 1.087 81 A CA -0.330 51.705 52.037 -0.003 0.000 0.798 81 A CB -0.199 18.797 19.000 -0.007 0.000 1.033 81 A HN 0.481 nan 8.150 nan 0.000 0.488 82 L N 1.992 123.217 121.223 0.003 0.000 2.260 82 L HA 0.293 4.633 4.340 0.000 0.000 0.289 82 L C 0.348 177.219 176.870 0.002 0.000 1.057 82 L CA 0.422 55.264 54.840 0.003 0.000 0.811 82 L CB 0.781 42.842 42.059 0.004 0.000 1.184 82 L HN 0.628 nan 8.230 nan 0.000 0.429 83 K N 4.906 125.307 120.400 0.001 0.000 2.248 83 K HA 0.501 4.821 4.320 0.000 0.000 0.281 83 K C -0.454 176.147 176.600 0.001 0.000 1.054 83 K CA -0.741 55.547 56.287 0.001 0.000 0.903 83 K CB 1.046 33.546 32.500 0.001 0.000 1.077 83 K HN 0.294 nan 8.250 nan 0.000 0.474 84 R N 1.740 122.241 120.500 0.001 0.000 2.621 84 R HA 0.350 4.690 4.340 0.000 0.000 0.292 84 R C -0.655 175.646 176.300 0.001 0.000 0.969 84 R CA -1.049 55.052 56.100 0.001 0.000 0.887 84 R CB 1.526 31.828 30.300 0.002 0.000 1.180 84 R HN 0.281 nan 8.270 nan 0.000 0.450 85 V N 3.514 123.428 119.914 0.001 0.000 2.614 85 V HA 0.172 4.292 4.120 0.000 0.000 0.291 85 V C -0.078 176.017 176.094 0.001 0.000 1.049 85 V CA -0.406 61.895 62.300 0.001 0.000 1.038 85 V CB 1.153 32.976 31.823 0.001 0.000 0.980 85 V HN 0.457 nan 8.190 nan 0.000 0.481 86 L N 9.116 130.340 121.223 0.002 0.000 2.343 86 L HA 0.699 5.039 4.340 0.000 0.000 0.278 86 L C -2.640 174.231 176.870 0.001 0.000 0.996 86 L CA -2.112 52.729 54.840 0.002 0.000 0.831 86 L CB 1.875 43.935 42.059 0.002 0.000 1.232 86 L HN 0.367 nan 8.230 nan 0.000 0.413 87 P HA 0.454 nan 4.420 nan 0.000 0.279 87 P C -0.984 176.317 177.300 0.001 0.000 1.239 87 P CA -0.361 62.740 63.100 0.001 0.000 0.789 87 P CB 0.977 32.678 31.700 0.001 0.000 0.933 88 R N 1.083 121.584 120.500 0.001 0.000 3.018 88 R HA 0.772 5.112 4.340 0.000 0.000 0.243 88 R C -0.185 176.116 176.300 0.001 0.000 1.315 88 R CA -1.241 54.860 56.100 0.001 0.000 1.039 88 R CB 0.363 30.664 30.300 0.001 0.000 1.315 88 R HN 0.490 nan 8.270 nan 0.000 0.492 89 A N 0.597 123.418 122.820 0.001 0.000 2.386 89 A HA 0.240 4.560 4.320 0.000 0.000 0.246 89 A C 0.086 177.671 177.584 0.001 0.000 1.089 89 A CA 0.024 52.062 52.037 0.001 0.000 0.790 89 A CB -0.049 18.951 19.000 0.001 0.000 1.042 89 A HN 0.686 nan 8.150 nan 0.000 0.497 90 R N -0.442 120.058 120.500 0.001 0.000 3.627 90 R HA -0.198 4.142 4.340 0.000 0.000 0.281 90 R C 0.871 177.172 176.300 0.001 0.000 1.140 90 R CA 0.838 56.938 56.100 0.001 0.000 0.761 90 R CB -2.394 27.907 30.300 0.001 0.000 1.181 90 R HN 2.415 nan 8.270 nan 0.000 0.472 91 G N 0.147 108.948 108.800 0.001 0.000 2.359 91 G HA2 -0.358 3.602 3.960 0.000 0.000 0.298 91 G HA3 -0.358 3.602 3.960 0.000 0.000 0.298 91 G C 0.581 175.482 174.900 0.001 0.000 1.030 91 G CA 0.619 45.719 45.100 0.001 0.000 1.149 91 G HN 0.528 nan 8.290 nan 0.000 0.512 92 R N 0.856 121.356 120.500 0.001 0.000 2.064 92 R HA 0.538 4.878 4.340 0.000 0.000 0.210 92 R C 1.344 177.644 176.300 0.001 0.000 1.221 92 R CA 1.139 57.240 56.100 0.001 0.000 1.055 92 R CB 0.037 30.337 30.300 0.001 0.000 0.946 92 R HN 1.937 nan 8.270 nan 0.000 0.459 93 A N 2.629 125.449 122.820 0.001 0.000 1.836 93 A HA -0.088 4.232 4.320 0.000 0.000 0.291 93 A C -1.367 176.218 177.584 0.001 0.000 1.178 93 A CA 0.335 52.372 52.037 0.001 0.000 0.617 93 A CB -1.351 17.649 19.000 0.001 0.000 1.606 93 A HN 0.471 nan 8.150 nan 0.000 0.267 94 D N 0.746 121.147 120.400 0.001 0.000 2.277 94 D HA 0.635 5.275 4.640 0.000 0.000 0.250 94 D C 0.914 177.214 176.300 0.001 0.000 1.032 94 D CA 0.419 54.420 54.000 0.001 0.000 0.947 94 D CB 1.359 42.160 40.800 0.001 0.000 1.159 94 D HN 1.145 nan 8.370 nan 0.000 0.460 95 I N -1.089 119.481 120.570 0.001 0.000 2.312 95 I HA 0.435 4.605 4.170 0.000 0.000 0.290 95 I C -0.479 175.639 176.117 0.001 0.000 1.008 95 I CA -0.573 60.728 61.300 0.001 0.000 1.226 95 I CB 0.686 38.687 38.000 0.001 0.000 1.371 95 I HN 0.112 nan 8.210 nan 0.000 0.468 96 I N 6.694 127.265 120.570 0.001 0.000 2.532 96 I HA 0.268 4.438 4.170 0.000 0.000 0.292 96 I C 0.146 176.264 176.117 0.001 0.000 1.014 96 I CA -0.603 60.698 61.300 0.002 0.000 1.340 96 I CB 1.106 39.108 38.000 0.003 0.000 1.422 96 I HN 0.621 nan 8.210 nan 0.000 0.528 97 K N 6.969 127.369 120.400 0.001 0.000 2.414 97 K HA 0.272 4.592 4.320 0.000 0.000 0.251 97 K C -0.967 175.633 176.600 -0.001 0.000 1.037 97 K CA -0.873 55.413 56.287 -0.001 0.000 0.980 97 K CB 0.914 33.412 32.500 -0.003 0.000 1.280 97 K HN 0.329 nan 8.250 nan 0.000 0.451 98 K N 3.840 124.241 120.400 0.001 0.000 2.351 98 K HA 0.091 4.411 4.320 0.000 0.000 0.287 98 K C 0.375 176.972 176.600 -0.005 0.000 1.068 98 K CA 0.169 56.457 56.287 0.001 0.000 0.998 98 K CB 0.450 32.953 32.500 0.005 0.000 0.968 98 K HN 0.367 nan 8.250 nan 0.000 0.464 99 R N 0.649 121.142 120.500 -0.011 0.000 2.546 99 R HA 0.323 4.663 4.340 0.000 0.000 0.266 99 R C 0.389 176.665 176.300 -0.041 0.000 1.086 99 R CA -0.280 55.805 56.100 -0.026 0.000 1.160 99 R CB 0.974 31.257 30.300 -0.028 0.000 1.138 99 R HN 0.468 nan 8.270 nan 0.000 0.567 100 T N -0.505 114.006 114.554 -0.071 0.000 2.896 100 T HA 0.454 4.804 4.350 0.000 0.000 0.297 100 T C -1.083 173.501 174.700 -0.193 0.000 1.108 100 T CA -0.482 61.558 62.100 -0.101 0.000 1.004 100 T CB 1.515 70.356 68.868 -0.044 0.000 1.159 100 T HN 0.475 nan 8.240 nan 0.000 0.499 101 S N 1.053 116.626 115.700 -0.211 0.000 2.566 101 S HA 0.526 4.996 4.470 0.000 0.000 0.298 101 S C -1.322 173.137 174.600 -0.235 0.000 1.083 101 S CA -0.668 57.397 58.200 -0.225 0.000 0.978 101 S CB 0.994 64.116 63.200 -0.130 0.000 1.073 101 S HN 0.753 nan 8.310 nan 0.000 0.491 102 H N 1.120 120.113 119.070 -0.127 0.000 2.736 102 H HA 0.406 4.962 4.556 0.000 0.000 0.271 102 H C -0.622 174.664 175.328 -0.071 0.000 1.184 102 H CA -0.512 55.449 56.048 -0.145 0.000 1.378 102 H CB 0.425 30.089 29.762 -0.164 0.000 1.428 102 H HN 0.388 nan 8.280 nan 0.000 0.500 103 I N 2.810 123.400 120.570 0.033 0.000 2.395 103 I HA 0.171 4.341 4.170 0.000 0.000 0.289 103 I C 0.184 176.258 176.117 -0.071 0.000 1.023 103 I CA 0.000 61.294 61.300 -0.011 0.000 1.350 103 I CB 1.245 39.233 38.000 -0.020 0.000 1.409 103 I HN 0.435 nan 8.210 nan 0.000 0.507 104 T N 5.739 120.187 114.554 -0.176 0.000 2.841 104 T HA 0.516 4.866 4.350 0.000 0.000 0.285 104 T C -0.412 174.029 174.700 -0.432 0.000 0.991 104 T CA -0.425 61.463 62.100 -0.354 0.000 0.966 104 T CB 2.030 70.512 68.868 -0.643 0.000 0.962 104 T HN 0.245 nan 8.240 nan 0.000 0.438 105 V N 5.564 125.298 119.914 -0.299 0.000 2.588 105 V HA 0.623 4.743 4.120 0.000 0.000 0.304 105 V C -0.334 175.618 176.094 -0.236 0.000 1.042 105 V CA -0.966 61.182 62.300 -0.254 0.000 0.877 105 V CB 1.729 33.456 31.823 -0.161 0.000 0.996 105 V HN 0.824 nan 8.190 nan 0.000 0.425 106 I N 2.972 123.399 120.570 -0.238 0.000 2.466 106 I HA 0.614 4.784 4.170 0.000 0.000 0.289 106 I C -1.682 174.294 176.117 -0.235 0.000 1.026 106 I CA -0.827 60.349 61.300 -0.207 0.000 1.078 106 I CB 1.938 39.833 38.000 -0.176 0.000 1.249 106 I HN 0.288 nan 8.210 nan 0.000 0.429 107 L N 5.534 126.623 121.223 -0.223 0.000 2.295 107 L HA 0.797 5.137 4.340 0.000 0.000 0.285 107 L C 0.705 177.420 176.870 -0.258 0.000 1.035 107 L CA 0.042 54.727 54.840 -0.258 0.000 0.806 107 L CB 1.338 43.301 42.059 -0.160 0.000 1.214 107 L HN 0.898 nan 8.230 nan 0.000 0.426 108 G N 2.058 110.627 108.800 -0.386 0.000 2.597 108 G HA2 0.623 4.583 3.960 0.000 0.000 0.317 108 G HA3 0.623 4.583 3.960 0.000 0.000 0.317 108 G C -0.768 174.210 174.900 0.131 0.000 1.230 108 G CA -0.465 44.555 45.100 -0.134 0.000 0.996 108 G HN 0.540 nan 8.290 nan 0.000 0.490 109 E N -0.398 119.928 120.200 0.211 0.000 2.242 109 E HA 0.277 4.627 4.350 0.000 0.000 0.275 109 E C 0.235 176.953 176.600 0.196 0.000 1.002 109 E CA -0.723 55.785 56.400 0.179 0.000 0.841 109 E CB 2.249 31.986 29.700 0.061 0.000 1.109 109 E HN 0.324 nan 8.360 nan 0.000 0.394 110 K N 1.801 122.219 120.400 0.030 0.000 2.074 110 K HA -0.010 4.310 4.320 0.000 0.000 0.214 110 K C 1.220 177.772 176.600 -0.080 0.000 1.029 110 K CA 1.234 57.430 56.287 -0.152 0.000 0.966 110 K CB -0.156 32.265 32.500 -0.132 0.000 0.945 110 K HN 0.664 nan 8.250 nan 0.000 0.453 111 H N -2.976 116.047 119.070 -0.078 0.000 3.917 111 H HA 0.553 5.109 4.556 0.000 0.000 0.340 111 H C -0.452 174.860 175.328 -0.027 0.000 1.557 111 H CA -0.442 55.571 56.048 -0.058 0.000 1.383 111 H CB 0.624 30.346 29.762 -0.067 0.000 0.899 111 H HN 0.386 nan 8.280 nan 0.000 0.779 112 G N -0.289 108.636 108.800 0.208 0.000 2.244 112 G HA2 0.369 4.329 3.960 0.000 0.000 0.236 112 G HA3 0.369 4.329 3.960 0.000 0.000 0.236 112 G C -0.589 174.387 174.900 0.126 0.000 1.632 112 G CA 0.085 45.256 45.100 0.118 0.000 1.231 112 G HN 0.743 nan 8.290 nan 0.000 0.635 113 K N 0.000 120.491 120.400 0.151 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.327 56.287 0.067 0.000 0.838 113 K CB 0.000 32.520 32.500 0.034 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543