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 3oi5_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 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 E N 3.251 123.371 120.200 -0.134 0.000 2.433 2 E HA 0.922 5.272 4.350 0.000 0.000 0.278 2 E C -1.795 174.669 176.600 -0.228 0.000 0.976 2 E CA -1.347 54.964 56.400 -0.148 0.000 0.793 2 E CB 2.174 31.791 29.700 -0.138 0.000 1.311 2 E HN 0.975 nan 8.360 nan 0.000 0.460 3 A N 1.750 124.478 122.820 -0.154 0.000 2.353 3 A HA 0.492 4.812 4.320 0.000 0.000 0.299 3 A C -0.711 176.842 177.584 -0.053 0.000 1.089 3 A CA -0.834 51.136 52.037 -0.112 0.000 0.736 3 A CB 1.236 20.286 19.000 0.083 0.000 1.195 3 A HN 0.478 nan 8.150 nan 0.000 0.447 4 K N 0.588 120.969 120.400 -0.031 0.000 2.098 4 K HA 0.679 4.999 4.320 0.000 0.000 0.244 4 K C 0.786 177.397 176.600 0.018 0.000 1.014 4 K CA 0.372 56.653 56.287 -0.011 0.000 0.917 4 K CB 1.591 34.092 32.500 0.001 0.000 1.072 4 K HN 0.764 nan 8.250 nan 0.000 0.477 5 A N 0.962 123.792 122.820 0.017 0.000 1.845 5 A HA 0.387 4.707 4.320 0.000 0.000 0.188 5 A C -0.507 177.083 177.584 0.009 0.000 2.173 5 A CA -0.200 51.846 52.037 0.015 0.000 1.255 5 A CB -0.203 18.803 19.000 0.010 0.000 0.999 5 A HN 0.769 nan 8.150 nan 0.000 0.634 6 I N -0.919 119.660 120.570 0.014 0.000 8.603 6 I HA -0.096 4.074 4.170 0.000 0.000 0.126 6 I C -0.155 175.933 176.117 -0.049 0.000 1.853 6 I CA 0.285 61.573 61.300 -0.020 0.000 2.050 6 I CB -1.326 36.643 38.000 -0.052 0.000 3.850 6 I HN 0.722 nan 8.210 nan 0.000 0.173 7 A N 7.513 130.297 122.820 -0.060 0.000 2.258 7 A HA 0.762 5.082 4.320 0.000 0.000 0.316 7 A C 0.192 177.689 177.584 -0.144 0.000 1.279 7 A CA -0.668 51.323 52.037 -0.076 0.000 0.876 7 A CB 0.795 19.758 19.000 -0.062 0.000 1.170 7 A HN 0.633 nan 8.150 nan 0.000 0.520 8 R N 1.309 121.685 120.500 -0.206 0.000 2.457 8 R HA 0.434 4.774 4.340 0.000 0.000 0.284 8 R C -0.908 175.329 176.300 -0.104 0.000 1.024 8 R CA -0.522 55.261 56.100 -0.528 0.000 1.025 8 R CB 0.453 30.286 30.300 -0.778 0.000 1.063 8 R HN 0.781 nan 8.270 nan 0.000 0.493 9 Y N -1.032 119.409 120.300 0.235 0.000 3.477 9 Y HA -0.231 4.319 4.550 0.000 0.000 0.216 9 Y C 0.990 176.872 175.900 -0.030 0.000 1.296 9 Y CA -0.134 58.035 58.100 0.115 0.000 1.535 9 Y CB -2.146 36.344 38.460 0.049 0.000 1.482 9 Y HN 0.406 nan 8.280 nan 0.000 0.597 10 V N -0.287 119.612 119.914 -0.025 0.000 3.041 10 V HA -0.101 4.019 4.120 0.000 0.000 0.260 10 V C 1.940 177.852 176.094 -0.303 0.000 1.105 10 V CA 1.622 63.763 62.300 -0.264 0.000 1.125 10 V CB -0.129 31.424 31.823 -0.451 0.000 0.730 10 V HN 0.656 nan 8.190 nan 0.000 0.479 11 R N 0.070 120.496 120.500 -0.123 0.000 3.532 11 R HA -0.172 4.168 4.340 0.000 0.000 0.284 11 R C -0.569 175.706 176.300 -0.042 0.000 1.140 11 R CA 0.570 56.639 56.100 -0.052 0.000 0.768 11 R CB -1.655 28.641 30.300 -0.006 0.000 1.252 11 R HN 0.559 nan 8.270 nan 0.000 0.454 12 I N -0.545 119.979 120.570 -0.076 0.000 2.957 12 I HA 0.356 4.526 4.170 0.000 0.000 0.310 12 I C -0.095 176.024 176.117 0.005 0.000 1.063 12 I CA -0.694 60.629 61.300 0.038 0.000 1.033 12 I CB 2.216 40.303 38.000 0.144 0.000 1.230 12 I HN 0.154 nan 8.210 nan 0.000 0.447 13 S N 5.788 121.504 115.700 0.028 0.000 2.465 13 S HA 0.358 4.828 4.470 0.000 0.000 0.279 13 S C -1.809 172.789 174.600 -0.002 0.000 1.201 13 S CA -1.305 56.896 58.200 0.002 0.000 1.053 13 S CB 1.133 64.337 63.200 0.008 0.000 0.953 13 S HN 0.440 nan 8.310 nan 0.000 0.488 14 P HA -0.249 nan 4.420 nan 0.000 0.212 14 P C 1.515 178.811 177.300 -0.007 0.000 1.128 14 P CA 1.511 64.591 63.100 -0.033 0.000 0.961 14 P CB -0.044 31.619 31.700 -0.062 0.000 0.782 15 R N -0.229 120.267 120.500 -0.007 0.000 2.153 15 R HA -0.247 4.093 4.340 0.000 0.000 0.252 15 R C 2.114 178.424 176.300 0.018 0.000 1.158 15 R CA 2.144 58.247 56.100 0.004 0.000 0.975 15 R CB -0.357 29.945 30.300 0.002 0.000 0.871 15 R HN 0.084 nan 8.270 nan 0.000 0.450 16 K N -0.648 119.767 120.400 0.024 0.000 1.991 16 K HA -0.139 4.181 4.320 0.000 0.000 0.212 16 K C 1.937 178.567 176.600 0.051 0.000 1.049 16 K CA 1.996 58.307 56.287 0.040 0.000 0.932 16 K CB -0.231 32.300 32.500 0.051 0.000 0.717 16 K HN 0.027 nan 8.250 nan 0.000 0.441 17 V N 0.923 120.871 119.914 0.056 0.000 2.295 17 V HA -0.245 3.874 4.120 0.000 0.000 0.246 17 V C 2.098 178.226 176.094 0.056 0.000 1.049 17 V CA 1.750 64.093 62.300 0.071 0.000 1.024 17 V CB -0.673 31.190 31.823 0.067 0.000 0.648 17 V HN 0.244 nan 8.190 nan 0.000 0.447 18 R N -0.212 120.312 120.500 0.040 0.000 2.134 18 R HA -0.248 4.092 4.340 0.000 0.000 0.248 18 R C 2.224 178.549 176.300 0.042 0.000 1.143 18 R CA 1.870 57.994 56.100 0.039 0.000 0.957 18 R CB -0.850 29.467 30.300 0.027 0.000 0.867 18 R HN 0.317 nan 8.270 nan 0.000 0.441 19 L N 0.196 121.443 121.223 0.039 0.000 2.064 19 L HA -0.242 4.098 4.340 0.000 0.000 0.216 19 L C 2.422 179.317 176.870 0.043 0.000 1.077 19 L CA 1.867 56.730 54.840 0.038 0.000 0.766 19 L CB -0.662 41.419 42.059 0.037 0.000 0.890 19 L HN 0.241 nan 8.230 nan 0.000 0.435 20 V N -5.263 114.681 119.914 0.050 0.000 2.500 20 V HA -0.064 4.056 4.120 0.000 0.000 0.243 20 V C 2.218 178.342 176.094 0.050 0.000 1.039 20 V CA 1.106 63.437 62.300 0.052 0.000 1.053 20 V CB -0.739 31.121 31.823 0.061 0.000 0.695 20 V HN 0.117 nan 8.190 nan 0.000 0.463 21 V N 1.611 121.557 119.914 0.054 0.000 2.324 21 V HA -0.291 3.829 4.120 0.000 0.000 0.250 21 V C 2.584 178.704 176.094 0.044 0.000 1.060 21 V CA 2.720 65.052 62.300 0.052 0.000 1.042 21 V CB -1.050 30.811 31.823 0.062 0.000 0.650 21 V HN 0.566 nan 8.190 nan 0.000 0.450 22 D N -0.428 119.998 120.400 0.043 0.000 2.221 22 D HA -0.135 4.505 4.640 0.000 0.000 0.204 22 D C 1.892 178.213 176.300 0.035 0.000 0.982 22 D CA 0.820 54.842 54.000 0.037 0.000 0.857 22 D CB -0.219 40.601 40.800 0.034 0.000 0.934 22 D HN 0.281 nan 8.370 nan 0.000 0.475 23 L N 0.516 121.762 121.223 0.038 0.000 2.191 23 L HA -0.094 4.246 4.340 0.000 0.000 0.212 23 L C 1.801 178.695 176.870 0.039 0.000 1.103 23 L CA 1.286 56.149 54.840 0.038 0.000 0.769 23 L CB -0.258 41.826 42.059 0.042 0.000 0.908 23 L HN 0.125 nan 8.230 nan 0.000 0.438 24 I N -4.447 116.146 120.570 0.038 0.000 4.081 24 I HA 0.243 4.413 4.170 0.000 0.000 0.333 24 I C 0.968 177.105 176.117 0.033 0.000 1.413 24 I CA -0.366 60.957 61.300 0.038 0.000 1.110 24 I CB -0.346 37.675 38.000 0.036 0.000 1.082 24 I HN -0.123 nan 8.210 nan 0.000 0.402 25 R N 2.048 122.565 120.500 0.028 0.000 2.522 25 R HA 0.338 4.678 4.340 0.000 0.000 0.284 25 R C 1.263 177.588 176.300 0.042 0.000 1.032 25 R CA 1.283 57.393 56.100 0.017 0.000 1.049 25 R CB 0.085 30.392 30.300 0.011 0.000 0.956 25 R HN 0.635 nan 8.270 nan 0.000 0.422 26 G N 3.208 112.041 108.800 0.056 0.000 2.168 26 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 26 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 26 G C -0.459 174.550 174.900 0.181 0.000 0.997 26 G CA 0.675 45.866 45.100 0.151 0.000 0.708 26 G HN 0.589 nan 8.290 nan 0.000 0.520 27 K N 0.504 120.989 120.400 0.141 0.000 2.166 27 K HA 0.620 4.940 4.320 0.000 0.000 0.245 27 K C 0.804 177.503 176.600 0.164 0.000 0.967 27 K CA -0.095 56.266 56.287 0.123 0.000 0.863 27 K CB 1.481 34.027 32.500 0.077 0.000 1.107 27 K HN 0.590 nan 8.250 nan 0.000 0.436 28 S N 1.186 116.963 115.700 0.129 0.000 2.593 28 S HA -0.097 4.373 4.470 0.000 0.000 0.300 28 S C 1.248 175.912 174.600 0.107 0.000 1.267 28 S CA -0.577 57.701 58.200 0.130 0.000 1.065 28 S CB 0.228 63.476 63.200 0.080 0.000 0.807 28 S HN 0.677 nan 8.310 nan 0.000 0.499 29 L N 2.645 123.933 121.223 0.109 0.000 2.123 29 L HA -0.204 4.136 4.340 0.000 0.000 0.217 29 L C 2.213 179.118 176.870 0.058 0.000 1.081 29 L CA 2.343 57.224 54.840 0.069 0.000 0.772 29 L CB -1.223 40.871 42.059 0.059 0.000 0.890 29 L HN 0.997 nan 8.230 nan 0.000 0.437 30 E N -0.387 119.850 120.200 0.061 0.000 2.002 30 E HA -0.336 4.014 4.350 0.000 0.000 0.213 30 E C 2.055 178.688 176.600 0.056 0.000 1.024 30 E CA 1.970 58.402 56.400 0.054 0.000 0.876 30 E CB -0.320 29.411 29.700 0.052 0.000 0.799 30 E HN 0.611 nan 8.360 nan 0.000 0.497 31 E N -0.320 119.914 120.200 0.057 0.000 2.095 31 E HA -0.354 3.996 4.350 0.000 0.000 0.212 31 E C 1.967 178.603 176.600 0.059 0.000 1.044 31 E CA 1.416 57.850 56.400 0.057 0.000 0.857 31 E CB -0.271 29.462 29.700 0.054 0.000 0.764 31 E HN 0.382 nan 8.360 nan 0.000 0.462 32 A N 1.343 124.196 122.820 0.056 0.000 1.909 32 A HA -0.337 3.983 4.320 0.000 0.000 0.221 32 A C 2.055 179.667 177.584 0.046 0.000 1.223 32 A CA 2.398 54.464 52.037 0.048 0.000 0.658 32 A CB -0.770 18.254 19.000 0.040 0.000 0.831 32 A HN 0.220 nan 8.150 nan 0.000 0.462 33 R N -0.561 119.966 120.500 0.045 0.000 2.066 33 R HA -0.133 4.207 4.340 0.000 0.000 0.232 33 R C 2.011 178.345 176.300 0.057 0.000 1.131 33 R CA 1.608 57.731 56.100 0.038 0.000 0.955 33 R CB -0.888 29.433 30.300 0.035 0.000 0.851 33 R HN 0.730 nan 8.270 nan 0.000 0.432 34 N N 1.100 119.850 118.700 0.083 0.000 2.007 34 N HA -0.153 4.587 4.740 0.000 0.000 0.197 34 N C 2.036 177.637 175.510 0.152 0.000 1.050 34 N CA 1.615 54.748 53.050 0.139 0.000 0.856 34 N CB -0.287 38.272 38.487 0.119 0.000 1.050 34 N HN 0.079 nan 8.380 nan 0.000 0.423 35 I N 1.199 121.832 120.570 0.106 0.000 2.093 35 I HA -0.382 3.788 4.170 0.000 0.000 0.239 35 I C 2.167 178.336 176.117 0.086 0.000 1.026 35 I CA 1.470 62.827 61.300 0.095 0.000 1.295 35 I CB -0.682 37.358 38.000 0.067 0.000 1.007 35 I HN 0.224 nan 8.210 nan 0.000 0.401 36 L N -0.131 121.125 121.223 0.055 0.000 2.013 36 L HA -0.276 4.064 4.340 0.000 0.000 0.212 36 L C 2.767 179.630 176.870 -0.011 0.000 1.073 36 L CA 1.589 56.445 54.840 0.028 0.000 0.753 36 L CB -0.743 41.326 42.059 0.017 0.000 0.890 36 L HN 0.258 nan 8.230 nan 0.000 0.432 37 R N -0.063 120.416 120.500 -0.035 0.000 2.140 37 R HA -0.234 4.106 4.340 0.000 0.000 0.250 37 R C 1.108 177.144 176.300 -0.440 0.000 1.150 37 R CA 2.002 57.972 56.100 -0.218 0.000 0.966 37 R CB -0.313 29.893 30.300 -0.158 0.000 0.869 37 R HN 0.384 nan 8.270 nan 0.000 0.445 38 Y N -1.201 119.110 120.300 0.018 0.000 2.696 38 Y HA 0.328 4.878 4.550 0.000 0.000 0.260 38 Y C -0.378 175.531 175.900 0.015 0.000 1.165 38 Y CA -0.393 57.716 58.100 0.014 0.000 1.189 38 Y CB 0.817 39.285 38.460 0.012 0.000 1.180 38 Y HN -0.160 nan 8.280 nan 0.000 0.538 39 T N 1.216 115.822 114.554 0.086 0.000 2.729 39 T HA -0.001 4.349 4.350 0.000 0.000 0.296 39 T C 0.675 175.399 174.700 0.041 0.000 0.928 39 T CA -0.298 61.842 62.100 0.066 0.000 1.045 39 T CB 0.206 69.104 68.868 0.051 0.000 0.902 39 T HN 0.187 nan 8.240 nan 0.000 0.500 40 N N 3.417 122.144 118.700 0.046 0.000 2.652 40 N HA 0.054 4.794 4.740 0.000 0.000 0.259 40 N C 0.658 176.181 175.510 0.023 0.000 1.240 40 N CA 0.022 53.090 53.050 0.030 0.000 0.951 40 N CB -0.079 38.429 38.487 0.036 0.000 1.281 40 N HN 0.300 nan 8.380 nan 0.000 0.507 41 K N 0.285 120.700 120.400 0.024 0.000 4.047 41 K HA 0.337 4.657 4.320 0.000 0.000 0.172 41 K C 1.116 177.725 176.600 0.015 0.000 1.146 41 K CA -0.045 56.258 56.287 0.027 0.000 1.760 41 K CB 0.075 32.600 32.500 0.042 0.000 2.442 41 K HN 0.231 nan 8.250 nan 0.000 0.539 42 R N -1.777 118.741 120.500 0.030 0.000 2.517 42 R HA 0.033 4.373 4.340 0.000 0.000 0.076 42 R C 1.614 177.950 176.300 0.060 0.000 0.836 42 R CA 0.859 56.966 56.100 0.011 0.000 2.702 42 R CB -0.661 29.656 30.300 0.028 0.000 1.407 42 R HN 0.451 nan 8.270 nan 0.000 0.512 43 G N 1.207 110.083 108.800 0.127 0.000 2.498 43 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 43 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 43 G C 1.291 176.276 174.900 0.142 0.000 1.119 43 G CA 0.958 46.181 45.100 0.204 0.000 0.766 43 G HN 0.476 nan 8.290 nan 0.000 0.552 44 A N 0.941 123.809 122.820 0.080 0.000 1.862 44 A HA -0.176 4.144 4.320 0.000 0.000 0.214 44 A C 2.000 179.615 177.584 0.052 0.000 1.228 44 A CA 1.885 53.953 52.037 0.053 0.000 0.665 44 A CB -1.284 17.732 19.000 0.027 0.000 0.845 44 A HN 0.535 nan 8.150 nan 0.000 0.459 45 Y N -0.205 120.013 120.300 -0.137 0.000 1.875 45 Y HA -0.387 4.163 4.550 0.000 0.000 0.228 45 Y C 2.037 177.871 175.900 -0.112 0.000 1.151 45 Y CA 2.370 60.344 58.100 -0.211 0.000 1.033 45 Y CB -1.322 36.870 38.460 -0.447 0.000 0.862 45 Y HN 0.313 nan 8.280 nan 0.000 0.518 46 F N -0.389 119.508 119.950 -0.089 0.000 2.039 46 F HA -0.356 4.171 4.527 0.000 0.000 0.296 46 F C 2.592 178.307 175.800 -0.141 0.000 1.119 46 F CA 2.003 59.893 58.000 -0.183 0.000 1.211 46 F CB -1.709 37.293 39.000 0.004 0.000 0.956 46 F HN 0.030 nan 8.300 nan 0.000 0.496 47 V N 0.011 120.008 119.914 0.138 0.000 2.287 47 V HA -0.341 3.779 4.120 0.000 0.000 0.248 47 V C 2.584 178.683 176.094 0.009 0.000 1.053 47 V CA 1.738 64.078 62.300 0.067 0.000 1.027 47 V CB -1.611 30.252 31.823 0.067 0.000 0.646 47 V HN 0.441 nan 8.190 nan 0.000 0.447 48 A N -0.006 122.803 122.820 -0.018 0.000 1.863 48 A HA -0.405 3.915 4.320 0.000 0.000 0.218 48 A C 2.250 179.794 177.584 -0.068 0.000 1.233 48 A CA 2.862 54.874 52.037 -0.042 0.000 0.655 48 A CB -0.864 18.102 19.000 -0.056 0.000 0.839 48 A HN 0.514 nan 8.150 nan 0.000 0.454 49 K N -1.222 119.089 120.400 -0.149 0.000 2.090 49 K HA -0.232 4.088 4.320 0.000 0.000 0.218 49 K C 1.901 178.462 176.600 -0.065 0.000 1.055 49 K CA 2.308 58.506 56.287 -0.148 0.000 0.941 49 K CB -0.568 31.772 32.500 -0.267 0.000 0.722 49 K HN 0.334 nan 8.250 nan 0.000 0.458 50 V N 1.087 120.979 119.914 -0.037 0.000 2.453 50 V HA -0.173 3.947 4.120 0.000 0.000 0.247 50 V C 1.990 178.078 176.094 -0.009 0.000 1.048 50 V CA 1.572 63.864 62.300 -0.013 0.000 1.049 50 V CB -0.269 31.556 31.823 0.004 0.000 0.672 50 V HN 0.441 nan 8.190 nan 0.000 0.457 51 L N -0.042 121.176 121.223 -0.009 0.000 1.989 51 L HA -0.187 4.153 4.340 0.000 0.000 0.211 51 L C 2.589 179.454 176.870 -0.009 0.000 1.071 51 L CA 2.675 57.511 54.840 -0.007 0.000 0.749 51 L CB -0.923 41.135 42.059 -0.003 0.000 0.890 51 L HN 0.394 nan 8.230 nan 0.000 0.431 52 E N 0.151 120.342 120.200 -0.015 0.000 2.035 52 E HA -0.243 4.107 4.350 0.000 0.000 0.204 52 E C 2.412 179.008 176.600 -0.008 0.000 1.025 52 E CA 1.859 58.251 56.400 -0.012 0.000 0.835 52 E CB -0.595 29.092 29.700 -0.022 0.000 0.764 52 E HN 0.497 nan 8.360 nan 0.000 0.457 53 S N -0.460 115.233 115.700 -0.012 0.000 2.359 53 S HA -0.263 4.207 4.470 0.000 0.000 0.223 53 S C 2.057 176.659 174.600 0.003 0.000 1.039 53 S CA 1.973 60.170 58.200 -0.005 0.000 1.042 53 S CB -0.577 62.619 63.200 -0.006 0.000 0.915 53 S HN 0.373 nan 8.310 nan 0.000 0.439 54 A N 1.727 124.549 122.820 0.004 0.000 1.903 54 A HA -0.039 4.281 4.320 0.000 0.000 0.219 54 A C 2.526 180.120 177.584 0.016 0.000 1.191 54 A CA 2.469 54.512 52.037 0.010 0.000 0.638 54 A CB -1.652 17.344 19.000 -0.007 0.000 0.823 54 A HN 0.906 nan 8.150 nan 0.000 0.451 55 A N -0.262 122.563 122.820 0.008 0.000 1.873 55 A HA 0.072 4.392 4.320 0.000 0.000 0.218 55 A C 2.542 180.135 177.584 0.016 0.000 1.193 55 A CA 2.811 54.855 52.037 0.013 0.000 0.629 55 A CB -1.387 17.619 19.000 0.010 0.000 0.826 55 A HN 1.300 nan 8.150 nan 0.000 0.447 56 A N 0.213 123.037 122.820 0.007 0.000 1.862 56 A HA -0.332 3.988 4.320 0.000 0.000 0.214 56 A C 1.745 179.327 177.584 -0.004 0.000 1.228 56 A CA 2.215 54.251 52.037 -0.002 0.000 0.665 56 A CB -1.529 17.466 19.000 -0.008 0.000 0.845 56 A HN 0.745 nan 8.150 nan 0.000 0.459 57 N N -0.010 118.688 118.700 -0.005 0.000 2.212 57 N HA -0.374 4.366 4.740 0.000 0.000 0.181 57 N C 1.893 177.423 175.510 0.032 0.000 0.861 57 N CA 1.942 54.986 53.050 -0.011 0.000 0.898 57 N CB -0.569 37.958 38.487 0.067 0.000 1.038 57 N HN 0.650 nan 8.380 nan 0.000 0.875 58 A N 1.154 124.047 122.820 0.123 0.000 1.877 58 A HA -0.247 4.073 4.320 0.000 0.000 0.218 58 A C 2.346 179.984 177.584 0.090 0.000 1.301 58 A CA 2.376 54.505 52.037 0.154 0.000 0.699 58 A CB -1.382 17.662 19.000 0.074 0.000 0.844 58 A HN 0.179 nan 8.150 nan 0.000 0.464 59 V N 0.477 120.414 119.914 0.037 0.000 2.271 59 V HA -0.384 3.736 4.120 0.000 0.000 0.237 59 V C 2.300 178.381 176.094 -0.021 0.000 1.007 59 V CA 2.308 64.615 62.300 0.012 0.000 1.007 59 V CB -1.109 30.717 31.823 0.005 0.000 0.656 59 V HN 0.780 nan 8.190 nan 0.000 0.482 60 N N 0.180 118.856 118.700 -0.039 0.000 2.106 60 N HA -0.324 4.416 4.740 0.000 0.000 0.168 60 N C 1.402 176.836 175.510 -0.127 0.000 0.802 60 N CA 2.907 55.915 53.050 -0.070 0.000 0.873 60 N CB -0.497 37.947 38.487 -0.072 0.000 0.986 60 N HN 0.664 nan 8.380 nan 0.000 1.000 61 N N -1.463 117.088 118.700 -0.248 0.000 2.422 61 N HA 0.007 4.747 4.740 0.000 0.000 0.181 61 N C 0.083 175.260 175.510 -0.555 0.000 1.080 61 N CA 0.244 53.016 53.050 -0.464 0.000 0.893 61 N CB 0.271 38.348 38.487 -0.684 0.000 0.973 61 N HN 0.452 nan 8.380 nan 0.000 0.456 62 H N -0.002 119.064 119.070 -0.007 0.000 2.865 62 H HA 0.050 4.606 4.556 0.000 0.000 0.247 62 H C -0.894 174.430 175.328 -0.007 0.000 1.181 62 H CA -0.635 55.409 56.048 -0.008 0.000 0.975 62 H CB 0.189 29.944 29.762 -0.010 0.000 1.899 62 H HN 0.183 nan 8.280 nan 0.000 0.651 63 D N 1.248 121.679 120.400 0.050 0.000 3.025 63 D HA -0.273 4.367 4.640 0.000 0.000 0.201 63 D C 0.469 176.796 176.300 0.044 0.000 1.267 63 D CA 0.594 54.613 54.000 0.032 0.000 0.736 63 D CB -0.428 40.384 40.800 0.020 0.000 0.883 63 D HN 0.559 nan 8.370 nan 0.000 0.388 64 M N 0.253 119.883 119.600 0.049 0.000 2.638 64 M HA 0.164 4.644 4.480 0.000 0.000 0.256 64 M C 0.897 177.212 176.300 0.025 0.000 1.282 64 M CA -0.210 55.117 55.300 0.045 0.000 1.155 64 M CB 0.790 33.430 32.600 0.065 0.000 1.345 64 M HN 0.388 nan 8.290 nan 0.000 0.523 65 L N 1.678 122.913 121.223 0.021 0.000 2.026 65 L HA -0.188 4.152 4.340 0.000 0.000 0.664 65 L C 0.834 177.713 176.870 0.015 0.000 1.025 65 L CA -0.310 54.536 54.840 0.011 0.000 1.374 65 L CB -0.119 41.939 42.059 -0.001 0.000 2.148 65 L HN 0.373 nan 8.230 nan 0.000 1.004 66 E N 2.079 122.290 120.200 0.018 0.000 2.094 66 E HA -0.320 4.030 4.350 0.000 0.000 0.232 66 E C 1.115 177.731 176.600 0.027 0.000 1.055 66 E CA 2.756 59.170 56.400 0.023 0.000 0.923 66 E CB 0.064 29.776 29.700 0.020 0.000 0.815 66 E HN 0.819 nan 8.360 nan 0.000 0.502 67 D N -0.395 120.018 120.400 0.022 0.000 2.345 67 D HA -0.248 4.392 4.640 0.000 0.000 0.190 67 D C 1.542 177.857 176.300 0.024 0.000 1.024 67 D CA 1.575 55.590 54.000 0.024 0.000 0.893 67 D CB -0.336 40.474 40.800 0.016 0.000 0.907 67 D HN 0.287 nan 8.370 nan 0.000 0.452 68 R N -0.100 120.403 120.500 0.005 0.000 2.515 68 R HA 0.166 4.506 4.340 0.000 0.000 0.294 68 R C -0.365 175.962 176.300 0.046 0.000 1.021 68 R CA -0.253 55.835 56.100 -0.020 0.000 1.081 68 R CB 0.124 30.356 30.300 -0.112 0.000 1.263 68 R HN 0.156 nan 8.270 nan 0.000 0.557 69 L N -2.312 118.966 121.223 0.092 0.000 2.333 69 L HA 0.617 4.957 4.340 0.000 0.000 0.269 69 L C -0.316 176.700 176.870 0.244 0.000 1.010 69 L CA -1.756 53.190 54.840 0.177 0.000 0.818 69 L CB 0.269 42.386 42.059 0.098 0.000 1.306 69 L HN 0.030 nan 8.230 nan 0.000 0.430 70 Y N -1.427 118.873 120.300 0.001 0.000 2.876 70 Y HA 0.894 5.444 4.550 0.000 0.000 0.317 70 Y C -0.847 175.049 175.900 -0.006 0.000 1.369 70 Y CA -1.711 56.391 58.100 0.003 0.000 1.101 70 Y CB 1.390 39.855 38.460 0.008 0.000 1.346 70 Y HN 0.249 nan 8.280 nan 0.000 0.505 71 V N 2.667 122.474 119.914 -0.178 0.000 2.284 71 V HA 0.170 4.290 4.120 0.000 0.000 0.260 71 V C 0.915 176.718 176.094 -0.486 0.000 1.084 71 V CA -0.462 61.668 62.300 -0.283 0.000 0.894 71 V CB 0.025 31.797 31.823 -0.085 0.000 1.119 71 V HN 0.825 nan 8.190 nan 0.000 0.484 72 K N 4.263 124.185 120.400 -0.795 0.000 2.000 72 K HA -0.072 4.248 4.320 0.000 0.000 0.218 72 K C 0.741 177.177 176.600 -0.273 0.000 1.053 72 K CA 2.026 57.948 56.287 -0.608 0.000 0.946 72 K CB -0.012 32.217 32.500 -0.452 0.000 0.723 72 K HN 0.814 nan 8.250 nan 0.000 0.446 73 A N -1.889 120.769 122.820 -0.270 0.000 2.593 73 A HA 0.802 5.122 4.320 0.000 0.000 0.290 73 A C -1.522 175.905 177.584 -0.262 0.000 1.126 73 A CA -0.477 51.414 52.037 -0.243 0.000 0.695 73 A CB 1.577 20.399 19.000 -0.297 0.000 1.290 73 A HN 0.419 nan 8.150 nan 0.000 0.414 74 A N -0.313 122.375 122.820 -0.220 0.000 2.569 74 A HA 0.988 5.308 4.320 0.000 0.000 0.290 74 A C -1.691 175.907 177.584 0.023 0.000 1.136 74 A CA -0.366 51.606 52.037 -0.108 0.000 0.710 74 A CB 1.590 20.584 19.000 -0.010 0.000 1.303 74 A HN 2.380 nan 8.150 nan 0.000 0.413 75 Y N -2.178 118.112 120.300 -0.017 0.000 2.276 75 Y HA 0.498 5.048 4.550 0.000 0.000 0.321 75 Y C -1.490 174.402 175.900 -0.013 0.000 1.375 75 Y CA -1.542 56.550 58.100 -0.014 0.000 1.347 75 Y CB -0.214 38.237 38.460 -0.016 0.000 1.287 75 Y HN 1.489 nan 8.280 nan 0.000 0.433 76 V N 3.396 123.344 119.914 0.056 0.000 2.532 76 V HA 0.836 4.956 4.120 0.000 0.000 0.295 76 V C -1.009 175.002 176.094 -0.137 0.000 1.041 76 V CA 0.053 62.324 62.300 -0.049 0.000 0.926 76 V CB 1.696 33.513 31.823 -0.010 0.000 0.992 76 V HN 0.820 nan 8.190 nan 0.000 0.457 77 D N 2.897 123.183 120.400 -0.190 0.000 2.350 77 D HA 0.410 5.050 4.640 0.000 0.000 0.238 77 D C -0.720 175.416 176.300 -0.274 0.000 0.989 77 D CA -0.289 53.577 54.000 -0.224 0.000 0.921 77 D CB 2.044 42.692 40.800 -0.253 0.000 1.297 77 D HN 0.871 nan 8.370 nan 0.000 0.490 78 E N -0.365 119.678 120.200 -0.262 0.000 2.373 78 E HA 0.503 4.853 4.350 0.000 0.000 0.267 78 E C -0.266 176.037 176.600 -0.495 0.000 1.032 78 E CA -0.339 55.892 56.400 -0.282 0.000 0.889 78 E CB 0.716 30.313 29.700 -0.173 0.000 0.984 78 E HN 0.437 nan 8.360 nan 0.000 0.425 79 G N 3.831 112.321 108.800 -0.516 0.000 2.453 79 G HA2 0.428 4.388 3.960 0.000 0.000 0.323 79 G HA3 0.428 4.388 3.960 0.000 0.000 0.323 79 G C -2.476 172.308 174.900 -0.194 0.000 1.198 79 G CA -1.879 42.850 45.100 -0.618 0.000 0.959 79 G HN 0.565 nan 8.290 nan 0.000 0.482 80 P HA 0.006 nan 4.420 nan 0.000 0.255 80 P C 0.530 177.839 177.300 0.015 0.000 1.141 80 P CA 0.365 63.481 63.100 0.026 0.000 0.767 80 P CB 0.030 31.802 31.700 0.120 0.000 0.726 81 A N 4.365 127.178 122.820 -0.011 0.000 2.492 81 A HA 0.188 4.508 4.320 0.000 0.000 0.236 81 A C 0.067 177.656 177.584 0.007 0.000 1.078 81 A CA 0.051 52.083 52.037 -0.009 0.000 0.773 81 A CB -0.158 18.833 19.000 -0.015 0.000 1.023 81 A HN 0.516 nan 8.150 nan 0.000 0.504 82 L N 1.764 122.991 121.223 0.008 0.000 2.301 82 L HA 0.298 4.638 4.340 0.000 0.000 0.278 82 L C -0.076 176.798 176.870 0.006 0.000 1.022 82 L CA 0.237 55.084 54.840 0.011 0.000 0.854 82 L CB 1.031 43.099 42.059 0.015 0.000 1.226 82 L HN 0.651 nan 8.230 nan 0.000 0.429 83 K N 3.735 124.138 120.400 0.004 0.000 2.316 83 K HA 0.440 4.760 4.320 0.000 0.000 0.289 83 K C -0.314 176.288 176.600 0.003 0.000 1.070 83 K CA -0.525 55.763 56.287 0.002 0.000 0.928 83 K CB 0.704 33.205 32.500 0.001 0.000 1.039 83 K HN 0.204 nan 8.250 nan 0.000 0.480 84 R N 1.498 122.000 120.500 0.003 0.000 2.637 84 R HA 0.379 4.719 4.340 0.000 0.000 0.291 84 R C -0.876 175.425 176.300 0.003 0.000 0.963 84 R CA -0.978 55.124 56.100 0.004 0.000 0.901 84 R CB 1.679 31.983 30.300 0.006 0.000 1.160 84 R HN 0.303 nan 8.270 nan 0.000 0.457 85 V N 3.550 123.465 119.914 0.003 0.000 2.649 85 V HA 0.264 4.384 4.120 0.000 0.000 0.292 85 V C -0.571 175.525 176.094 0.003 0.000 1.055 85 V CA -0.417 61.884 62.300 0.002 0.000 1.023 85 V CB 1.428 33.252 31.823 0.002 0.000 0.992 85 V HN 0.413 nan 8.190 nan 0.000 0.480 86 L N 9.274 130.499 121.223 0.003 0.000 2.417 86 L HA 0.584 4.924 4.340 0.000 0.000 0.259 86 L C -2.355 174.516 176.870 0.002 0.000 1.023 86 L CA -2.644 52.197 54.840 0.003 0.000 0.901 86 L CB 1.229 43.289 42.059 0.003 0.000 1.227 86 L HN 0.398 nan 8.230 nan 0.000 0.454 87 P HA 0.242 nan 4.420 nan 0.000 0.268 87 P C -0.684 176.617 177.300 0.002 0.000 1.208 87 P CA -0.129 62.972 63.100 0.002 0.000 0.777 87 P CB 1.228 32.929 31.700 0.002 0.000 0.875 88 R N 0.695 121.196 120.500 0.002 0.000 2.781 88 R HA 0.672 5.012 4.340 0.000 0.000 0.269 88 R C -0.789 175.512 176.300 0.001 0.000 1.025 88 R CA -0.909 55.192 56.100 0.002 0.000 0.914 88 R CB 1.153 31.454 30.300 0.001 0.000 1.236 88 R HN 0.556 nan 8.270 nan 0.000 0.465 89 A N 1.304 124.125 122.820 0.001 0.000 2.492 89 A HA 0.220 4.540 4.320 0.000 0.000 0.236 89 A C -0.362 177.222 177.584 0.001 0.000 1.078 89 A CA 0.539 52.576 52.037 0.001 0.000 0.773 89 A CB -0.116 18.885 19.000 0.001 0.000 1.023 89 A HN 0.815 nan 8.150 nan 0.000 0.504 90 R N 0.087 120.587 120.500 0.001 0.000 3.405 90 R HA -0.220 4.120 4.340 0.000 0.000 0.258 90 R C 1.029 177.329 176.300 0.001 0.000 1.030 90 R CA 0.820 56.920 56.100 0.001 0.000 0.691 90 R CB -2.452 27.848 30.300 0.001 0.000 1.093 90 R HN 2.400 nan 8.270 nan 0.000 0.448 91 G N -0.219 108.581 108.800 0.001 0.000 2.225 91 G HA2 -0.406 3.554 3.960 0.000 0.000 0.267 91 G HA3 -0.406 3.554 3.960 0.000 0.000 0.267 91 G C 0.844 175.744 174.900 0.001 0.000 1.024 91 G CA 0.785 45.885 45.100 0.001 0.000 0.784 91 G HN 0.558 nan 8.290 nan 0.000 0.507 92 R N 0.581 121.081 120.500 0.001 0.000 2.078 92 R HA 0.345 4.685 4.340 0.000 0.000 0.224 92 R C 1.443 177.743 176.300 0.001 0.000 1.149 92 R CA 1.779 57.880 56.100 0.001 0.000 0.916 92 R CB -0.342 29.959 30.300 0.001 0.000 0.821 92 R HN 1.897 nan 8.270 nan 0.000 0.434 93 A N 1.617 124.437 122.820 0.001 0.000 2.412 93 A HA -0.080 4.240 4.320 0.000 0.000 0.676 93 A C -1.403 176.181 177.584 0.001 0.000 0.183 93 A CA 0.271 52.309 52.037 0.001 0.000 0.107 93 A CB -1.142 17.858 19.000 0.001 0.000 3.914 93 A HN 0.541 nan 8.150 nan 0.000 0.540 94 D N 0.459 120.859 120.400 0.001 0.000 2.340 94 D HA 0.716 5.356 4.640 0.000 0.000 0.243 94 D C 0.629 176.930 176.300 0.001 0.000 0.988 94 D CA 0.366 54.367 54.000 0.001 0.000 0.959 94 D CB 1.527 42.328 40.800 0.001 0.000 1.226 94 D HN 1.227 nan 8.370 nan 0.000 0.509 95 I N -0.664 119.906 120.570 0.001 0.000 2.388 95 I HA 0.449 4.619 4.170 0.000 0.000 0.281 95 I C -0.471 175.647 176.117 0.001 0.000 1.046 95 I CA -0.740 60.561 61.300 0.001 0.000 1.187 95 I CB 0.752 38.752 38.000 -0.000 0.000 1.351 95 I HN 0.236 nan 8.210 nan 0.000 0.472 96 I N 7.058 127.629 120.570 0.002 0.000 2.416 96 I HA 0.310 4.480 4.170 0.000 0.000 0.288 96 I C -0.349 175.769 176.117 0.002 0.000 1.051 96 I CA -0.377 60.924 61.300 0.002 0.000 1.375 96 I CB 0.601 38.603 38.000 0.004 0.000 1.407 96 I HN 0.691 nan 8.210 nan 0.000 0.516 97 K N 8.020 128.420 120.400 0.001 0.000 2.240 97 K HA 0.390 4.710 4.320 0.000 0.000 0.271 97 K C -1.055 175.546 176.600 0.001 0.000 1.018 97 K CA -0.801 55.486 56.287 -0.000 0.000 0.874 97 K CB 1.077 33.574 32.500 -0.005 0.000 1.098 97 K HN 0.494 nan 8.250 nan 0.000 0.458 98 K N 4.542 124.945 120.400 0.005 0.000 2.292 98 K HA 0.167 4.487 4.320 0.000 0.000 0.290 98 K C -0.096 176.505 176.600 0.002 0.000 1.083 98 K CA -0.288 56.004 56.287 0.008 0.000 0.918 98 K CB 0.659 33.168 32.500 0.015 0.000 1.089 98 K HN 0.415 nan 8.250 nan 0.000 0.473 99 R N 0.934 121.430 120.500 -0.006 0.000 2.615 99 R HA 0.175 4.515 4.340 0.000 0.000 0.270 99 R C 0.577 176.861 176.300 -0.028 0.000 1.081 99 R CA -0.117 55.969 56.100 -0.023 0.000 1.154 99 R CB 0.759 31.038 30.300 -0.035 0.000 1.063 99 R HN 0.648 nan 8.270 nan 0.000 0.519 100 T N -2.057 112.465 114.554 -0.053 0.000 2.893 100 T HA 0.542 4.892 4.350 0.000 0.000 0.291 100 T C -0.376 174.242 174.700 -0.137 0.000 1.028 100 T CA -0.870 61.195 62.100 -0.057 0.000 0.995 100 T CB 1.849 70.724 68.868 0.011 0.000 1.051 100 T HN 0.410 nan 8.240 nan 0.000 0.470 101 S N 0.755 116.379 115.700 -0.127 0.000 2.664 101 S HA 0.505 4.975 4.470 0.000 0.000 0.304 101 S C -0.877 173.677 174.600 -0.077 0.000 1.099 101 S CA -0.929 57.178 58.200 -0.155 0.000 1.003 101 S CB 0.699 63.838 63.200 -0.101 0.000 1.092 101 S HN 0.849 nan 8.310 nan 0.000 0.525 102 H N 0.535 119.474 119.070 -0.219 0.000 2.725 102 H HA 0.374 4.930 4.556 0.000 0.000 0.283 102 H C -1.031 174.191 175.328 -0.177 0.000 1.110 102 H CA -0.681 55.219 56.048 -0.247 0.000 1.289 102 H CB 0.376 29.954 29.762 -0.307 0.000 1.400 102 H HN 0.285 nan 8.280 nan 0.000 0.493 103 I N 2.835 123.399 120.570 -0.009 0.000 2.441 103 I HA 0.092 4.262 4.170 0.000 0.000 0.287 103 I C 0.409 176.550 176.117 0.040 0.000 1.049 103 I CA 0.292 61.599 61.300 0.012 0.000 1.381 103 I CB 1.266 39.277 38.000 0.017 0.000 1.409 103 I HN 0.463 nan 8.210 nan 0.000 0.523 104 T N 5.611 120.245 114.554 0.134 0.000 2.840 104 T HA 0.566 4.916 4.350 0.000 0.000 0.287 104 T C -0.550 174.266 174.700 0.193 0.000 0.991 104 T CA -0.571 61.664 62.100 0.225 0.000 0.964 104 T CB 1.257 70.418 68.868 0.487 0.000 0.954 104 T HN 0.190 nan 8.240 nan 0.000 0.438 105 V N 5.461 125.417 119.914 0.070 0.000 2.448 105 V HA 0.622 4.742 4.120 0.000 0.000 0.295 105 V C -0.018 176.046 176.094 -0.049 0.000 1.025 105 V CA -1.018 61.278 62.300 -0.007 0.000 0.859 105 V CB 1.404 33.222 31.823 -0.009 0.000 0.988 105 V HN 0.858 nan 8.190 nan 0.000 0.431 106 I N 3.776 124.271 120.570 -0.125 0.000 2.509 106 I HA 0.677 4.847 4.170 0.000 0.000 0.293 106 I C -1.779 174.214 176.117 -0.206 0.000 1.020 106 I CA -0.862 60.351 61.300 -0.145 0.000 1.088 106 I CB 2.019 39.919 38.000 -0.166 0.000 1.267 106 I HN 0.401 nan 8.210 nan 0.000 0.430 107 L N 5.537 126.651 121.223 -0.181 0.000 2.334 107 L HA 0.906 5.246 4.340 0.000 0.000 0.276 107 L C 0.469 177.193 176.870 -0.244 0.000 1.014 107 L CA -0.029 54.675 54.840 -0.227 0.000 0.815 107 L CB 1.603 43.595 42.059 -0.111 0.000 1.268 107 L HN 0.942 nan 8.230 nan 0.000 0.428 108 G N 1.647 110.213 108.800 -0.391 0.000 2.714 108 G HA2 0.675 4.635 3.960 0.000 0.000 0.292 108 G HA3 0.675 4.635 3.960 0.000 0.000 0.292 108 G C -1.067 173.942 174.900 0.181 0.000 1.308 108 G CA -0.448 44.564 45.100 -0.147 0.000 0.964 108 G HN 0.498 nan 8.290 nan 0.000 0.484 109 E N -0.612 119.740 120.200 0.253 0.000 2.227 109 E HA 0.352 4.702 4.350 0.000 0.000 0.268 109 E C 0.250 176.958 176.600 0.179 0.000 0.990 109 E CA -0.747 55.774 56.400 0.202 0.000 0.856 109 E CB 2.331 32.069 29.700 0.062 0.000 1.159 109 E HN 0.343 nan 8.360 nan 0.000 0.401 110 K N 0.613 121.009 120.400 -0.006 0.000 2.157 110 K HA 0.038 4.358 4.320 0.000 0.000 0.207 110 K C 0.352 176.922 176.600 -0.050 0.000 1.030 110 K CA 0.961 57.162 56.287 -0.143 0.000 0.965 110 K CB 0.310 32.718 32.500 -0.154 0.000 0.877 110 K HN 0.648 nan 8.250 nan 0.000 0.460 111 H N -2.931 116.102 119.070 -0.062 0.000 2.977 111 H HA 0.612 5.168 4.556 0.000 0.000 0.350 111 H C -0.951 174.362 175.328 -0.025 0.000 1.238 111 H CA -0.813 55.205 56.048 -0.050 0.000 1.124 111 H CB 1.707 31.433 29.762 -0.060 0.000 1.866 111 H HN 0.240 nan 8.280 nan 0.000 0.550 112 G N 0.528 109.443 108.800 0.192 0.000 3.747 112 G HA2 0.430 4.390 3.960 0.000 0.000 0.289 112 G HA3 0.430 4.390 3.960 0.000 0.000 0.289 112 G C -0.372 174.593 174.900 0.107 0.000 3.650 112 G CA 0.010 45.192 45.100 0.137 0.000 0.560 112 G HN 0.837 nan 8.290 nan 0.000 0.267 113 K N 0.000 120.471 120.400 0.119 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.316 56.287 0.048 0.000 0.838 113 K CB 0.000 32.508 32.500 0.014 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543