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 3bn0_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVRIRLAKFG RKHHPIYRIV VMDAXXXXXX KYIDILGTYD PKRKVLINVY DATA SEQUENCE PEKVKEWVLK GVELSHRAKA ILWNHGILKE VVPEGYEMKR VGDYYVFEKR DATA SEQUENCE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.065 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 2 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 3 V N 1.670 121.553 119.914 -0.050 0.000 2.479 3 V HA 0.436 4.554 4.120 -0.002 0.000 0.281 3 V C 0.539 176.565 176.094 -0.114 0.000 1.031 3 V CA 0.497 62.750 62.300 -0.077 0.000 1.038 3 V CB 0.134 31.935 31.823 -0.037 0.000 0.981 3 V HN 0.770 nan 8.190 nan 0.000 0.478 4 R N 3.989 124.398 120.500 -0.152 0.000 2.808 4 R HA 0.638 4.977 4.340 -0.002 0.000 0.272 4 R C -1.235 174.976 176.300 -0.148 0.000 0.995 4 R CA -1.018 54.984 56.100 -0.164 0.000 0.917 4 R CB 2.531 32.686 30.300 -0.241 0.000 1.217 4 R HN 0.523 nan 8.270 nan 0.000 0.471 5 I N 3.221 123.736 120.570 -0.093 0.000 2.315 5 I HA 0.348 4.517 4.170 -0.002 0.000 0.291 5 I C 0.390 176.486 176.117 -0.036 0.000 1.006 5 I CA -0.074 61.175 61.300 -0.086 0.000 1.265 5 I CB 0.554 38.533 38.000 -0.034 0.000 1.387 5 I HN 0.534 nan 8.210 nan 0.000 0.475 6 R N 5.883 126.340 120.500 -0.072 0.000 2.870 6 R HA 0.679 5.018 4.340 -0.002 0.000 0.262 6 R C -1.798 174.448 176.300 -0.090 0.000 1.112 6 R CA -1.064 55.012 56.100 -0.040 0.000 0.976 6 R CB 1.299 31.602 30.300 0.005 0.000 1.261 6 R HN 0.340 nan 8.270 nan 0.000 0.453 7 L N 0.731 121.905 121.223 -0.081 0.000 2.325 7 L HA 0.741 5.080 4.340 -0.002 0.000 0.279 7 L C -0.318 176.526 176.870 -0.044 0.000 1.054 7 L CA -1.043 53.744 54.840 -0.089 0.000 0.804 7 L CB 1.735 43.679 42.059 -0.192 0.000 1.200 7 L HN 0.857 nan 8.230 nan 0.000 0.436 8 A N 3.002 125.827 122.820 0.008 0.000 2.371 8 A HA 0.530 4.848 4.320 -0.002 0.000 0.311 8 A C -0.668 177.081 177.584 0.275 0.000 1.068 8 A CA -0.722 51.363 52.037 0.080 0.000 0.744 8 A CB 1.417 20.365 19.000 -0.086 0.000 1.239 8 A HN 0.698 nan 8.150 nan 0.000 0.435 9 K N 0.490 121.088 120.400 0.330 0.000 2.355 9 K HA 0.482 4.801 4.320 -0.002 0.000 0.270 9 K C -1.308 175.495 176.600 0.337 0.000 1.003 9 K CA 0.609 57.104 56.287 0.347 0.000 0.957 9 K CB 0.301 32.961 32.500 0.266 0.000 0.939 9 K HN 0.535 nan 8.250 nan 0.000 0.482 10 F N 1.047 120.998 119.950 0.001 0.000 2.703 10 F HA 0.455 4.980 4.527 -0.002 0.000 0.308 10 F C 0.094 175.850 175.800 -0.073 0.000 1.126 10 F CA 0.518 58.513 58.000 -0.008 0.000 0.959 10 F CB 1.350 40.356 39.000 0.010 0.000 1.297 10 F HN 0.730 nan 8.300 nan 0.000 0.441 11 G N 4.068 112.656 108.800 -0.354 0.000 2.512 11 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.240 11 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.240 11 G C -1.204 173.608 174.900 -0.147 0.000 1.246 11 G CA -0.276 44.666 45.100 -0.264 0.000 0.919 11 G HN 0.869 nan 8.290 nan 0.000 0.577 12 R N -0.513 119.926 120.500 -0.102 0.000 2.808 12 R HA 0.616 4.955 4.340 -0.002 0.000 0.272 12 R C -0.130 176.118 176.300 -0.087 0.000 0.995 12 R CA -0.942 55.115 56.100 -0.072 0.000 0.917 12 R CB 1.762 32.042 30.300 -0.033 0.000 1.217 12 R HN 0.669 nan 8.270 nan 0.000 0.471 13 K N 1.635 121.942 120.400 -0.155 0.000 2.530 13 K HA -0.178 4.141 4.320 -0.002 0.000 0.280 13 K C -0.210 176.149 176.600 -0.402 0.000 1.004 13 K CA 0.862 56.932 56.287 -0.361 0.000 1.071 13 K CB 0.062 32.262 32.500 -0.501 0.000 0.876 13 K HN 0.773 nan 8.250 nan 0.000 0.487 14 H N 1.041 120.050 119.070 -0.101 0.000 4.158 14 H HA -0.193 4.361 4.556 -0.002 0.000 0.150 14 H C -0.489 174.487 175.328 -0.587 0.000 0.823 14 H CA 1.618 57.502 56.048 -0.273 0.000 1.252 14 H CB -1.193 28.420 29.762 -0.248 0.000 0.889 14 H HN 0.743 nan 8.280 nan 0.000 0.437 15 H N 0.155 119.224 119.070 -0.002 0.000 2.429 15 H HA 0.246 4.801 4.556 -0.002 0.000 0.231 15 H C -2.575 172.680 175.328 -0.122 0.000 1.416 15 H CA -1.294 54.724 56.048 -0.051 0.000 1.443 15 H CB 1.579 31.313 29.762 -0.046 0.000 1.591 15 H HN 0.190 nan 8.280 nan 0.000 0.507 16 P HA 0.174 nan 4.420 nan 0.000 0.275 16 P C 0.034 177.132 177.300 -0.337 0.000 1.228 16 P CA -0.223 62.732 63.100 -0.243 0.000 0.786 16 P CB 1.648 33.182 31.700 -0.276 0.000 0.927 17 I N 2.669 123.000 120.570 -0.397 0.000 2.582 17 I HA 0.323 4.492 4.170 -0.002 0.000 0.292 17 I C -0.503 175.432 176.117 -0.304 0.000 1.066 17 I CA -0.893 60.251 61.300 -0.261 0.000 1.053 17 I CB 1.685 39.677 38.000 -0.013 0.000 1.241 17 I HN 0.366 nan 8.210 nan 0.000 0.421 18 Y N 4.390 124.807 120.300 0.196 0.000 2.331 18 Y HA 0.436 4.985 4.550 -0.002 0.000 0.334 18 Y C 0.560 176.509 175.900 0.081 0.000 0.960 18 Y CA -1.015 57.178 58.100 0.154 0.000 1.130 18 Y CB 1.638 40.196 38.460 0.164 0.000 1.164 18 Y HN 0.285 nan 8.280 nan 0.000 0.458 19 R N 3.692 124.246 120.500 0.090 0.000 2.389 19 R HA 0.326 4.665 4.340 -0.002 0.000 0.295 19 R C -0.578 175.664 176.300 -0.097 0.000 1.075 19 R CA -0.333 55.704 56.100 -0.106 0.000 1.005 19 R CB 0.852 30.925 30.300 -0.377 0.000 0.987 19 R HN 0.737 nan 8.270 nan 0.000 0.452 20 I N 4.336 124.856 120.570 -0.084 0.000 2.337 20 I HA 0.083 4.252 4.170 -0.002 0.000 0.291 20 I C 0.661 176.666 176.117 -0.187 0.000 1.046 20 I CA -0.424 60.808 61.300 -0.113 0.000 1.324 20 I CB 0.771 38.723 38.000 -0.080 0.000 1.409 20 I HN 0.243 nan 8.210 nan 0.000 0.494 21 V N 4.745 124.499 119.914 -0.268 0.000 3.046 21 V HA 0.631 4.750 4.120 -0.002 0.000 0.316 21 V C -0.354 175.554 176.094 -0.310 0.000 1.104 21 V CA -0.750 61.326 62.300 -0.373 0.000 1.006 21 V CB 2.084 33.453 31.823 -0.755 0.000 1.058 21 V HN 0.328 nan 8.190 nan 0.000 0.440 22 V N 4.377 124.074 119.914 -0.361 0.000 2.370 22 V HA 0.752 4.871 4.120 -0.002 0.000 0.279 22 V C 0.022 175.937 176.094 -0.299 0.000 1.029 22 V CA -0.034 61.987 62.300 -0.465 0.000 0.870 22 V CB 0.873 32.104 31.823 -0.986 0.000 0.984 22 V HN 1.153 nan 8.190 nan 0.000 0.451 23 M N 2.529 122.005 119.600 -0.207 0.000 2.569 23 M HA 0.713 5.192 4.480 -0.002 0.000 0.279 23 M C -1.356 174.896 176.300 -0.079 0.000 1.253 23 M CA -0.571 54.688 55.300 -0.068 0.000 0.867 23 M CB 2.029 34.669 32.600 0.066 0.000 1.727 23 M HN 0.348 nan 8.290 nan 0.000 0.467 24 D N 1.569 121.945 120.400 -0.039 0.000 2.256 24 D HA 0.720 5.359 4.640 -0.002 0.000 0.240 24 D C -0.463 175.829 176.300 -0.013 0.000 1.062 24 D CA 0.050 54.030 54.000 -0.033 0.000 0.832 24 D CB 2.039 42.825 40.800 -0.022 0.000 1.135 24 D HN 0.953 nan 8.370 nan 0.000 0.484 33 Y N 0.215 120.481 120.300 -0.057 0.000 2.588 33 Y HA 0.382 4.931 4.550 -0.002 0.000 0.343 33 Y C 0.887 176.731 175.900 -0.093 0.000 1.065 33 Y CA -1.033 57.015 58.100 -0.087 0.000 1.038 33 Y CB 1.631 40.029 38.460 -0.102 0.000 1.297 33 Y HN 0.333 nan 8.280 nan 0.000 0.467 34 I N 0.391 120.977 120.570 0.026 0.000 2.353 34 I HA -0.102 4.067 4.170 -0.002 0.000 0.248 34 I C -0.045 176.056 176.117 -0.027 0.000 1.119 34 I CA 1.734 63.008 61.300 -0.044 0.000 1.417 34 I CB 0.143 38.035 38.000 -0.180 0.000 1.078 34 I HN 0.556 nan 8.210 nan 0.000 0.421 35 D N -1.067 119.274 120.400 -0.098 0.000 2.648 35 D HA 0.469 5.107 4.640 -0.002 0.000 0.244 35 D C -1.218 175.025 176.300 -0.095 0.000 1.244 35 D CA -0.439 53.527 54.000 -0.057 0.000 0.772 35 D CB 2.288 43.075 40.800 -0.023 0.000 1.379 35 D HN -0.195 nan 8.370 nan 0.000 0.428 36 I N 2.421 122.969 120.570 -0.037 0.000 2.378 36 I HA 0.287 4.456 4.170 -0.002 0.000 0.291 36 I C 1.126 177.306 176.117 0.105 0.000 0.992 36 I CA -0.526 60.757 61.300 -0.029 0.000 1.154 36 I CB 1.935 39.933 38.000 -0.004 0.000 1.315 36 I HN 0.287 nan 8.210 nan 0.000 0.448 37 L N 5.223 126.491 121.223 0.076 0.000 2.554 37 L HA 0.476 4.815 4.340 -0.002 0.000 0.225 37 L C 0.894 177.838 176.870 0.124 0.000 1.104 37 L CA 0.029 54.956 54.840 0.145 0.000 0.866 37 L CB -0.069 42.012 42.059 0.036 0.000 1.047 37 L HN 0.873 nan 8.230 nan 0.000 0.468 38 G N -0.628 108.215 108.800 0.072 0.000 2.359 38 G HA2 0.177 4.136 3.960 -0.002 0.000 0.293 38 G HA3 0.177 4.136 3.960 -0.002 0.000 0.293 38 G C -1.260 173.618 174.900 -0.037 0.000 1.300 38 G CA -0.653 44.389 45.100 -0.098 0.000 0.888 38 G HN -0.220 nan 8.290 nan 0.000 0.541 39 T N 0.124 114.659 114.554 -0.032 0.000 2.881 39 T HA 0.615 4.964 4.350 -0.002 0.000 0.290 39 T C -1.598 173.167 174.700 0.108 0.000 1.000 39 T CA -0.273 61.859 62.100 0.052 0.000 0.978 39 T CB 1.673 70.587 68.868 0.076 0.000 0.997 39 T HN 0.799 nan 8.240 nan 0.000 0.443 40 Y N 2.322 122.634 120.300 0.019 0.000 2.425 40 Y HA 0.548 5.096 4.550 -0.002 0.000 0.344 40 Y C -1.321 174.613 175.900 0.058 0.000 0.969 40 Y CA -0.924 57.182 58.100 0.010 0.000 1.052 40 Y CB 1.583 40.047 38.460 0.008 0.000 1.215 40 Y HN 0.563 nan 8.280 nan 0.000 0.451 41 D N 7.971 127.908 120.400 -0.771 0.000 2.414 41 D HA 0.331 4.970 4.640 -0.002 0.000 0.232 41 D C -2.248 173.551 176.300 -0.836 0.000 1.070 41 D CA -2.769 50.905 54.000 -0.543 0.000 0.839 41 D CB 2.200 42.836 40.800 -0.274 0.000 1.079 41 D HN 0.329 nan 8.370 nan 0.000 0.521 42 P HA -0.059 nan 4.420 nan 0.000 0.227 42 P C 0.968 178.260 177.300 -0.013 0.000 1.161 42 P CA 0.541 63.588 63.100 -0.089 0.000 0.788 42 P CB 0.654 32.525 31.700 0.285 0.000 0.822 43 K N 0.159 120.530 120.400 -0.048 0.000 2.007 43 K HA 0.014 4.333 4.320 -0.002 0.000 0.206 43 K C 2.079 178.673 176.600 -0.009 0.000 1.047 43 K CA 0.995 57.277 56.287 -0.008 0.000 0.937 43 K CB -0.239 32.255 32.500 -0.011 0.000 0.718 43 K HN 0.080 nan 8.250 nan 0.000 0.438 44 R N 1.152 121.627 120.500 -0.042 0.000 2.275 44 R HA 0.074 4.413 4.340 -0.002 0.000 0.199 44 R C 0.162 176.457 176.300 -0.009 0.000 0.989 44 R CA 0.113 56.201 56.100 -0.019 0.000 1.016 44 R CB -0.180 30.107 30.300 -0.022 0.000 0.918 44 R HN 0.270 nan 8.270 nan 0.000 0.473 45 K N 0.429 120.791 120.400 -0.063 0.000 3.150 45 K HA -0.124 4.195 4.320 -0.002 0.000 0.267 45 K C -0.297 176.402 176.600 0.166 0.000 1.028 45 K CA 0.813 57.137 56.287 0.062 0.000 0.753 45 K CB -1.964 30.655 32.500 0.198 0.000 1.288 45 K HN 0.190 nan 8.250 nan 0.000 0.473 46 V N -2.897 116.987 119.914 -0.050 0.000 2.914 46 V HA 0.644 4.763 4.120 -0.002 0.000 0.314 46 V C 0.115 176.193 176.094 -0.027 0.000 1.084 46 V CA -1.334 61.011 62.300 0.076 0.000 0.963 46 V CB 2.289 34.131 31.823 0.032 0.000 1.025 46 V HN 0.184 nan 8.190 nan 0.000 0.432 47 L N 3.576 124.813 121.223 0.024 0.000 2.261 47 L HA 0.429 4.768 4.340 -0.002 0.000 0.289 47 L C 1.224 178.081 176.870 -0.021 0.000 1.059 47 L CA -0.236 54.599 54.840 -0.009 0.000 0.816 47 L CB 1.138 43.155 42.059 -0.069 0.000 1.191 47 L HN 0.721 nan 8.230 nan 0.000 0.431 48 I N 2.235 122.789 120.570 -0.027 0.000 2.113 48 I HA -0.203 3.965 4.170 -0.002 0.000 0.238 48 I C 0.361 176.447 176.117 -0.052 0.000 1.070 48 I CA 1.381 62.667 61.300 -0.023 0.000 1.332 48 I CB -0.001 38.000 38.000 0.002 0.000 1.044 48 I HN 0.696 nan 8.210 nan 0.000 0.402 49 N N -0.807 117.832 118.700 -0.101 0.000 2.240 49 N HA 0.572 5.310 4.740 -0.002 0.000 0.302 49 N C -1.385 173.883 175.510 -0.403 0.000 1.106 49 N CA -0.316 52.575 53.050 -0.266 0.000 0.778 49 N CB 3.323 41.638 38.487 -0.287 0.000 1.431 49 N HN -0.154 nan 8.380 nan 0.000 0.479 50 V N 1.927 121.501 119.914 -0.567 0.000 2.888 50 V HA 0.484 4.603 4.120 -0.002 0.000 0.309 50 V C -1.832 173.873 176.094 -0.649 0.000 1.114 50 V CA -0.500 61.489 62.300 -0.519 0.000 0.940 50 V CB 1.414 33.107 31.823 -0.217 0.000 1.021 50 V HN 0.670 nan 8.190 nan 0.000 0.426 51 Y N 6.236 126.536 120.300 0.000 0.000 2.805 51 Y HA 0.460 5.008 4.550 -0.003 0.000 0.339 51 Y C -2.011 173.890 175.900 0.002 0.000 1.012 51 Y CA -2.590 55.513 58.100 0.005 0.000 1.262 51 Y CB 1.257 39.725 38.460 0.015 0.000 1.100 51 Y HN 0.472 nan 8.280 nan 0.000 0.559 52 P HA -0.131 nan 4.420 nan 0.000 0.220 52 P C 1.333 178.648 177.300 0.025 0.000 1.148 52 P CA 1.316 64.431 63.100 0.024 0.000 0.803 52 P CB 0.623 32.319 31.700 -0.007 0.000 0.782 53 E N 0.114 120.343 120.200 0.049 0.000 2.106 53 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 53 E C 1.784 178.400 176.600 0.026 0.000 0.984 53 E CA 1.096 57.506 56.400 0.018 0.000 0.806 53 E CB -0.372 29.337 29.700 0.015 0.000 0.750 53 E HN 0.346 nan 8.360 nan 0.000 0.458 54 K N 0.517 120.976 120.400 0.097 0.000 2.097 54 K HA -0.085 4.234 4.320 -0.002 0.000 0.205 54 K C 2.237 178.964 176.600 0.212 0.000 1.050 54 K CA 1.282 57.673 56.287 0.173 0.000 0.938 54 K CB -0.176 32.463 32.500 0.233 0.000 0.718 54 K HN 0.098 nan 8.250 nan 0.000 0.442 55 V N 0.447 120.435 119.914 0.124 0.000 2.548 55 V HA -0.152 3.967 4.120 -0.002 0.000 0.249 55 V C 2.101 178.191 176.094 -0.007 0.000 1.055 55 V CA 1.509 63.855 62.300 0.078 0.000 1.065 55 V CB -0.238 31.595 31.823 0.016 0.000 0.681 55 V HN 0.192 nan 8.190 nan 0.000 0.462 56 K N 0.225 120.591 120.400 -0.056 0.000 2.002 56 K HA -0.254 4.065 4.320 -0.002 0.000 0.209 56 K C 2.301 178.815 176.600 -0.143 0.000 1.048 56 K CA 2.070 58.278 56.287 -0.132 0.000 0.930 56 K CB -0.335 32.090 32.500 -0.127 0.000 0.714 56 K HN 0.750 nan 8.250 nan 0.000 0.438 57 E N -0.357 119.759 120.200 -0.140 0.000 2.033 57 E HA -0.234 4.114 4.350 -0.002 0.000 0.199 57 E C 1.823 178.262 176.600 -0.268 0.000 1.011 57 E CA 1.982 58.221 56.400 -0.268 0.000 0.815 57 E CB -0.249 29.212 29.700 -0.400 0.000 0.755 57 E HN 0.446 nan 8.360 nan 0.000 0.451 58 W N 0.024 121.291 121.300 -0.055 0.000 2.409 58 W HA -0.092 4.567 4.660 -0.002 0.000 0.299 58 W C 2.411 178.910 176.519 -0.034 0.000 1.203 58 W CA 0.433 57.757 57.345 -0.035 0.000 1.298 58 W CB -0.430 29.016 29.460 -0.024 0.000 1.127 58 W HN -0.006 nan 8.180 nan 0.000 0.528 59 V N 0.896 120.893 119.914 0.137 0.000 2.343 59 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 59 V C 1.959 178.054 176.094 0.002 0.000 1.051 59 V CA 1.503 63.828 62.300 0.041 0.000 1.036 59 V CB -0.839 30.887 31.823 -0.162 0.000 0.654 59 V HN 0.211 nan 8.190 nan 0.000 0.451 60 L N -0.743 120.405 121.223 -0.126 0.000 2.395 60 L HA -0.055 4.284 4.340 -0.002 0.000 0.218 60 L C 2.230 179.097 176.870 -0.004 0.000 1.130 60 L CA 0.956 55.670 54.840 -0.210 0.000 0.826 60 L CB -0.520 41.284 42.059 -0.425 0.000 0.941 60 L HN 0.287 nan 8.230 nan 0.000 0.451 61 K N 0.420 120.829 120.400 0.014 0.000 2.574 61 K HA 0.003 4.322 4.320 -0.002 0.000 0.193 61 K C 1.309 177.990 176.600 0.136 0.000 1.035 61 K CA 0.604 56.927 56.287 0.061 0.000 0.982 61 K CB -0.030 32.484 32.500 0.024 0.000 0.795 61 K HN 0.424 nan 8.250 nan 0.000 0.491 62 G N 1.479 110.385 108.800 0.177 0.000 2.143 62 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.249 62 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.249 62 G C 0.246 175.248 174.900 0.170 0.000 0.981 62 G CA 0.256 45.471 45.100 0.192 0.000 0.665 62 G HN 0.270 nan 8.290 nan 0.000 0.528 63 V N -1.631 118.396 119.914 0.189 0.000 2.740 63 V HA 0.581 4.700 4.120 -0.002 0.000 0.303 63 V C 0.511 176.678 176.094 0.122 0.000 1.054 63 V CA -0.494 61.896 62.300 0.150 0.000 1.106 63 V CB 1.140 33.081 31.823 0.197 0.000 0.957 63 V HN 0.356 nan 8.190 nan 0.000 0.486 64 E N 3.229 123.445 120.200 0.026 0.000 2.338 64 E HA 0.455 4.804 4.350 -0.002 0.000 0.272 64 E C -0.984 175.651 176.600 0.059 0.000 1.029 64 E CA -0.449 55.960 56.400 0.015 0.000 0.872 64 E CB 1.327 30.887 29.700 -0.235 0.000 1.015 64 E HN 0.606 nan 8.360 nan 0.000 0.417 65 L N 2.579 123.936 121.223 0.224 0.000 2.309 65 L HA 0.189 4.528 4.340 -0.002 0.000 0.282 65 L C 0.352 177.479 176.870 0.427 0.000 1.036 65 L CA -0.234 54.761 54.840 0.258 0.000 0.806 65 L CB 1.554 43.778 42.059 0.274 0.000 1.220 65 L HN 0.521 nan 8.230 nan 0.000 0.429 66 S N 0.307 116.221 115.700 0.356 0.000 2.580 66 S HA -0.020 4.449 4.470 -0.002 0.000 0.266 66 S C 1.238 176.010 174.600 0.286 0.000 1.354 66 S CA 0.171 58.578 58.200 0.344 0.000 1.008 66 S CB 0.289 63.609 63.200 0.200 0.000 0.898 66 S HN 0.790 nan 8.310 nan 0.000 0.555 67 H N 1.444 120.629 119.070 0.191 0.000 2.319 67 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 67 H C 2.330 177.670 175.328 0.020 0.000 1.092 67 H CA 2.292 58.476 56.048 0.226 0.000 1.302 67 H CB -0.040 29.824 29.762 0.169 0.000 1.373 67 H HN 0.709 nan 8.280 nan 0.000 0.497 68 R N -0.286 120.244 120.500 0.049 0.000 2.119 68 R HA 0.015 4.353 4.340 -0.002 0.000 0.222 68 R C 2.381 178.589 176.300 -0.154 0.000 1.088 68 R CA 0.858 56.921 56.100 -0.062 0.000 0.984 68 R CB -0.224 30.059 30.300 -0.028 0.000 0.884 68 R HN 0.419 nan 8.270 nan 0.000 0.447 69 A N 1.678 124.440 122.820 -0.097 0.000 1.902 69 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 69 A C 2.049 179.576 177.584 -0.095 0.000 1.181 69 A CA 1.383 53.361 52.037 -0.099 0.000 0.623 69 A CB -0.503 18.475 19.000 -0.037 0.000 0.818 69 A HN 0.179 nan 8.150 nan 0.000 0.443 70 K N 0.212 120.553 120.400 -0.098 0.000 2.032 70 K HA -0.144 4.175 4.320 -0.002 0.000 0.209 70 K C 2.187 178.688 176.600 -0.164 0.000 1.048 70 K CA 1.662 57.870 56.287 -0.132 0.000 0.927 70 K CB -0.622 31.650 32.500 -0.380 0.000 0.712 70 K HN 0.350 nan 8.250 nan 0.000 0.441 71 A N 1.525 124.158 122.820 -0.313 0.000 1.883 71 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 71 A C 2.379 179.931 177.584 -0.055 0.000 1.186 71 A CA 1.798 53.697 52.037 -0.229 0.000 0.624 71 A CB -0.634 18.199 19.000 -0.277 0.000 0.822 71 A HN 0.367 nan 8.150 nan 0.000 0.444 72 I N -0.444 120.037 120.570 -0.147 0.000 2.127 72 I HA -0.287 3.882 4.170 -0.002 0.000 0.241 72 I C 2.365 178.474 176.117 -0.013 0.000 1.075 72 I CA 1.431 62.618 61.300 -0.189 0.000 1.334 72 I CB -0.351 37.315 38.000 -0.556 0.000 1.040 72 I HN 0.283 nan 8.210 nan 0.000 0.405 73 L N -0.864 120.346 121.223 -0.022 0.000 2.156 73 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 73 L C 2.419 179.348 176.870 0.098 0.000 1.095 73 L CA 0.868 55.720 54.840 0.019 0.000 0.770 73 L CB -0.569 41.485 42.059 -0.008 0.000 0.914 73 L HN 0.525 nan 8.230 nan 0.000 0.439 74 W N 1.588 122.862 121.300 -0.044 0.000 2.408 74 W HA -0.139 4.522 4.660 0.002 0.000 0.311 74 W C 2.158 178.672 176.519 -0.007 0.000 1.190 74 W CA 1.314 58.643 57.345 -0.026 0.000 1.321 74 W CB -0.258 29.167 29.460 -0.058 0.000 1.143 74 W HN 0.216 nan 8.180 nan 0.000 0.501 75 N N -0.349 118.546 118.700 0.325 0.000 2.223 75 N HA -0.166 4.573 4.740 -0.002 0.000 0.185 75 N C 1.286 176.807 175.510 0.018 0.000 1.016 75 N CA 1.286 54.445 53.050 0.182 0.000 0.863 75 N CB -1.048 37.530 38.487 0.150 0.000 0.983 75 N HN 0.350 nan 8.380 nan 0.000 0.429 76 H N -0.430 118.654 119.070 0.024 0.000 2.536 76 H HA 0.154 4.708 4.556 -0.002 0.000 0.276 76 H C 0.926 176.229 175.328 -0.042 0.000 1.019 76 H CA 0.390 56.441 56.048 0.004 0.000 1.159 76 H CB 0.037 29.810 29.762 0.019 0.000 1.373 76 H HN 0.253 nan 8.280 nan 0.000 0.584 77 G N 1.562 110.349 108.800 -0.021 0.000 2.187 77 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.261 77 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.261 77 G C 1.183 176.018 174.900 -0.109 0.000 1.000 77 G CA 0.586 45.618 45.100 -0.113 0.000 0.718 77 G HN 0.362 nan 8.290 nan 0.000 0.519 78 I N -0.194 120.336 120.570 -0.067 0.000 2.353 78 I HA -0.038 4.131 4.170 -0.002 0.000 0.248 78 I C 2.922 178.953 176.117 -0.142 0.000 1.119 78 I CA 1.129 62.381 61.300 -0.080 0.000 1.417 78 I CB -1.124 36.846 38.000 -0.050 0.000 1.078 78 I HN 0.327 nan 8.210 nan 0.000 0.421 79 L N 0.674 121.786 121.223 -0.185 0.000 2.056 79 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 79 L C 2.654 179.340 176.870 -0.308 0.000 1.078 79 L CA 1.318 55.996 54.840 -0.270 0.000 0.749 79 L CB -0.633 41.285 42.059 -0.234 0.000 0.901 79 L HN 0.228 nan 8.230 nan 0.000 0.433 80 K N 0.983 121.174 120.400 -0.348 0.000 2.063 80 K HA -0.249 4.070 4.320 -0.002 0.000 0.208 80 K C 2.004 178.491 176.600 -0.187 0.000 1.048 80 K CA 1.994 58.102 56.287 -0.298 0.000 0.928 80 K CB -0.014 32.300 32.500 -0.311 0.000 0.713 80 K HN 0.531 nan 8.250 nan 0.000 0.442 81 E N 0.218 120.323 120.200 -0.158 0.000 2.274 81 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 81 E C 1.643 178.176 176.600 -0.113 0.000 0.996 81 E CA 1.272 57.604 56.400 -0.113 0.000 0.840 81 E CB 0.112 29.760 29.700 -0.086 0.000 0.772 81 E HN 0.301 nan 8.360 nan 0.000 0.491 82 V N -1.523 118.303 119.914 -0.147 0.000 3.455 82 V HA 0.246 4.365 4.120 -0.002 0.000 0.250 82 V C 0.866 176.844 176.094 -0.193 0.000 1.230 82 V CA -0.443 61.765 62.300 -0.153 0.000 1.105 82 V CB 0.594 32.326 31.823 -0.150 0.000 0.850 82 V HN 0.037 nan 8.190 nan 0.000 0.461 83 V N 4.035 123.812 119.914 -0.227 0.000 2.389 83 V HA 0.405 4.524 4.120 -0.002 0.000 0.264 83 V C -1.987 174.058 176.094 -0.081 0.000 1.049 83 V CA -1.233 60.927 62.300 -0.233 0.000 0.932 83 V CB 0.283 31.919 31.823 -0.311 0.000 1.011 83 V HN 0.431 nan 8.190 nan 0.000 0.475 84 P HA 0.315 nan 4.420 nan 0.000 0.269 84 P C 0.163 177.564 177.300 0.168 0.000 1.215 84 P CA 0.094 63.240 63.100 0.076 0.000 0.780 84 P CB 0.426 32.203 31.700 0.128 0.000 0.898 85 E N 0.534 120.806 120.200 0.119 0.000 2.415 85 E HA 0.391 4.740 4.350 -0.002 0.000 0.262 85 E C 1.291 177.973 176.600 0.136 0.000 1.038 85 E CA 0.105 56.578 56.400 0.121 0.000 0.921 85 E CB -0.629 29.113 29.700 0.072 0.000 0.950 85 E HN 0.897 nan 8.360 nan 0.000 0.438 86 G N -0.003 108.861 108.800 0.107 0.000 2.213 86 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.226 86 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.226 86 G C 0.038 174.902 174.900 -0.060 0.000 0.992 86 G CA 0.229 45.341 45.100 0.021 0.000 0.632 86 G HN 0.727 nan 8.290 nan 0.000 0.511 87 Y N 2.144 122.507 120.300 0.105 0.000 2.341 87 Y HA 0.553 5.101 4.550 -0.004 0.000 0.337 87 Y C 0.500 176.523 175.900 0.204 0.000 1.014 87 Y CA -0.448 57.751 58.100 0.164 0.000 1.111 87 Y CB 1.266 39.849 38.460 0.205 0.000 1.194 87 Y HN 0.404 nan 8.280 nan 0.000 0.462 88 E N 3.587 123.954 120.200 0.278 0.000 2.227 88 E HA 0.459 4.808 4.350 -0.002 0.000 0.268 88 E C -1.169 175.418 176.600 -0.023 0.000 0.907 88 E CA -1.082 55.408 56.400 0.150 0.000 0.786 88 E CB 2.437 32.176 29.700 0.066 0.000 1.191 88 E HN 0.592 nan 8.360 nan 0.000 0.411 89 M N 2.736 122.182 119.600 -0.256 0.000 2.146 89 M HA 0.249 4.728 4.480 -0.002 0.000 0.357 89 M C -1.044 175.108 176.300 -0.247 0.000 1.261 89 M CA -0.181 54.714 55.300 -0.676 0.000 1.106 89 M CB 0.565 32.683 32.600 -0.803 0.000 1.612 89 M HN 0.478 nan 8.290 nan 0.000 0.470 90 K N 4.078 124.375 120.400 -0.172 0.000 2.259 90 K HA 0.425 4.743 4.320 -0.002 0.000 0.252 90 K C -0.895 175.682 176.600 -0.039 0.000 0.936 90 K CA -0.831 55.418 56.287 -0.064 0.000 0.810 90 K CB 2.317 34.795 32.500 -0.036 0.000 1.143 90 K HN 0.647 nan 8.250 nan 0.000 0.427 91 R N 2.162 122.620 120.500 -0.071 0.000 2.202 91 R HA 0.214 4.553 4.340 -0.002 0.000 0.334 91 R C -0.731 175.454 176.300 -0.191 0.000 1.036 91 R CA -0.417 55.543 56.100 -0.233 0.000 0.878 91 R CB 0.503 30.674 30.300 -0.214 0.000 1.067 91 R HN 0.427 nan 8.270 nan 0.000 0.457 92 V N 3.120 122.910 119.914 -0.207 0.000 2.340 92 V HA 0.595 4.714 4.120 -0.002 0.000 0.277 92 V C 0.753 176.792 176.094 -0.092 0.000 1.017 92 V CA -0.050 62.194 62.300 -0.094 0.000 0.820 92 V CB 0.537 32.354 31.823 -0.010 0.000 1.028 92 V HN 1.032 nan 8.190 nan 0.000 0.436 93 G N 4.172 112.901 108.800 -0.118 0.000 2.634 93 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.318 93 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.318 93 G C 0.526 175.270 174.900 -0.261 0.000 1.207 93 G CA 0.970 45.988 45.100 -0.136 0.000 0.987 93 G HN 0.676 nan 8.290 nan 0.000 0.547 94 D N 0.377 120.556 120.400 -0.369 0.000 2.355 94 D HA 0.226 4.865 4.640 -0.002 0.000 0.218 94 D C 0.680 176.482 176.300 -0.830 0.000 1.004 94 D CA 0.795 54.416 54.000 -0.632 0.000 0.880 94 D CB 0.100 40.398 40.800 -0.836 0.000 0.911 94 D HN 0.404 nan 8.370 nan 0.000 0.528 95 Y N -1.356 118.832 120.300 -0.187 0.000 2.650 95 Y HA 0.435 4.984 4.550 -0.002 0.000 0.331 95 Y C -0.467 175.208 175.900 -0.376 0.000 1.082 95 Y CA -1.193 56.822 58.100 -0.143 0.000 1.171 95 Y CB 1.081 39.525 38.460 -0.028 0.000 1.326 95 Y HN -0.282 nan 8.280 nan 0.000 0.513 96 Y N -0.011 120.412 120.300 0.205 0.000 2.462 96 Y HA 0.636 5.185 4.550 -0.002 0.000 0.346 96 Y C -0.652 175.318 175.900 0.117 0.000 0.976 96 Y CA -1.322 56.828 58.100 0.084 0.000 1.044 96 Y CB 2.081 40.559 38.460 0.030 0.000 1.230 96 Y HN 0.327 nan 8.280 nan 0.000 0.455 97 V N -0.725 119.297 119.914 0.179 0.000 2.841 97 V HA 0.650 4.769 4.120 -0.002 0.000 0.310 97 V C -1.375 174.769 176.094 0.083 0.000 1.090 97 V CA -1.272 61.142 62.300 0.190 0.000 0.930 97 V CB 1.997 33.902 31.823 0.137 0.000 1.014 97 V HN 0.523 nan 8.190 nan 0.000 0.425 98 F N 2.692 122.754 119.950 0.186 0.000 2.436 98 F HA 0.779 5.305 4.527 -0.002 0.000 0.340 98 F C 0.517 176.484 175.800 0.278 0.000 1.113 98 F CA -0.146 57.990 58.000 0.227 0.000 1.022 98 F CB 1.789 40.904 39.000 0.192 0.000 1.128 98 F HN 0.879 nan 8.300 nan 0.000 0.466 99 E N 1.071 121.512 120.200 0.402 0.000 2.413 99 E HA 0.472 4.821 4.350 -0.002 0.000 0.277 99 E C -1.669 174.950 176.600 0.032 0.000 0.958 99 E CA -1.551 55.013 56.400 0.273 0.000 0.779 99 E CB 1.551 31.332 29.700 0.134 0.000 1.278 99 E HN 0.388 nan 8.360 nan 0.000 0.456 100 K N 1.462 121.703 120.400 -0.265 0.000 2.451 100 K HA 0.145 4.464 4.320 -0.002 0.000 0.280 100 K C 0.795 177.283 176.600 -0.186 0.000 1.020 100 K CA -0.371 55.640 56.287 -0.460 0.000 1.008 100 K CB 0.711 32.948 32.500 -0.438 0.000 0.917 100 K HN 0.406 nan 8.250 nan 0.000 0.478 101 R N 1.359 121.769 120.500 -0.150 0.000 2.113 101 R HA -0.150 4.188 4.340 -0.002 0.000 0.231 101 R C 0.762 177.027 176.300 -0.059 0.000 1.129 101 R CA 2.265 58.326 56.100 -0.064 0.000 0.915 101 R CB -0.982 29.295 30.300 -0.039 0.000 0.837 101 R HN 0.942 nan 8.270 nan 0.000 0.430 102 E N 0.000 120.159 120.200 -0.068 0.000 2.725 102 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 102 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 102 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 102 E HN 0.000 nan 8.360 nan 0.000 0.440