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 2gy9_1_Q DATA FIRST_RESID 5 DATA SEQUENCE RTLQGRVVSD KMEKSIVVAI ERFVKHPIYG KFIKRTTKLH VHDENNECGI DATA SEQUENCE GDVVEIRECR PLSKTKSWTL VRVVEKAVL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.366 176.300 0.110 0.000 0.893 5 R CA 0.000 56.161 56.100 0.102 0.000 0.921 5 R CB 0.000 30.370 30.300 0.117 0.000 0.687 6 T N 3.142 117.739 114.554 0.072 0.000 2.829 6 T HA 0.722 5.072 4.350 0.000 0.000 0.282 6 T C -0.380 174.336 174.700 0.027 0.000 0.990 6 T CA -0.534 61.599 62.100 0.055 0.000 1.028 6 T CB 0.987 69.880 68.868 0.041 0.000 0.951 6 T HN 0.176 nan 8.240 nan 0.000 0.460 7 L N 2.633 123.857 121.223 0.000 0.000 2.401 7 L HA 0.544 4.884 4.340 0.000 0.000 0.266 7 L C -0.134 176.713 176.870 -0.040 0.000 0.991 7 L CA -0.653 54.163 54.840 -0.039 0.000 0.818 7 L CB 2.067 44.056 42.059 -0.117 0.000 1.321 7 L HN 0.556 nan 8.230 nan 0.000 0.413 8 Q N 0.866 120.647 119.800 -0.030 0.000 2.293 8 Q HA 0.798 5.138 4.340 0.000 0.000 0.261 8 Q C -0.627 175.353 176.000 -0.033 0.000 0.960 8 Q CA -0.390 55.398 55.803 -0.024 0.000 0.882 8 Q CB 1.974 30.708 28.738 -0.006 0.000 1.275 8 Q HN 0.879 nan 8.270 nan 0.000 0.445 9 G N 2.673 111.451 108.800 -0.038 0.000 2.682 9 G HA2 0.502 4.463 3.960 0.000 0.000 0.303 9 G HA3 0.502 4.463 3.960 0.000 0.000 0.303 9 G C -1.544 173.334 174.900 -0.036 0.000 1.341 9 G CA -0.862 44.212 45.100 -0.043 0.000 0.784 9 G HN 0.579 nan 8.290 nan 0.000 0.497 10 R N -1.028 119.448 120.500 -0.039 0.000 2.732 10 R HA 0.574 4.914 4.340 0.000 0.000 0.278 10 R C -0.827 175.447 176.300 -0.044 0.000 0.976 10 R CA -0.772 55.308 56.100 -0.034 0.000 0.963 10 R CB 2.550 32.835 30.300 -0.026 0.000 1.150 10 R HN 0.222 nan 8.270 nan 0.000 0.478 11 V N 3.981 123.872 119.914 -0.037 0.000 2.313 11 V HA -0.002 4.118 4.120 0.000 0.000 0.252 11 V C 1.236 177.305 176.094 -0.041 0.000 1.112 11 V CA 0.014 62.289 62.300 -0.041 0.000 0.984 11 V CB 0.766 32.569 31.823 -0.032 0.000 1.157 11 V HN 0.726 nan 8.190 nan 0.000 0.493 12 V N 1.536 121.419 119.914 -0.051 0.000 3.623 12 V HA 0.315 4.435 4.120 0.000 0.000 0.271 12 V C 0.700 176.767 176.094 -0.044 0.000 1.248 12 V CA 0.697 62.969 62.300 -0.046 0.000 1.156 12 V CB 0.189 31.981 31.823 -0.051 0.000 0.870 12 V HN 0.662 nan 8.190 nan 0.000 0.453 13 S N -0.371 115.299 115.700 -0.050 0.000 2.570 13 S HA 0.434 4.904 4.470 0.000 0.000 0.286 13 S C -1.244 173.335 174.600 -0.036 0.000 1.143 13 S CA -0.129 58.046 58.200 -0.041 0.000 0.921 13 S CB 1.819 64.989 63.200 -0.050 0.000 1.108 13 S HN 0.510 nan 8.310 nan 0.000 0.456 14 D N 2.509 122.896 120.400 -0.021 0.000 2.819 14 D HA 0.357 4.997 4.640 0.000 0.000 0.326 14 D C 1.014 177.311 176.300 -0.004 0.000 1.408 14 D CA -0.320 53.671 54.000 -0.014 0.000 0.811 14 D CB 0.336 41.128 40.800 -0.014 0.000 1.148 14 D HN 0.293 nan 8.370 nan 0.000 0.457 15 K N -0.146 120.253 120.400 -0.001 0.000 2.031 15 K HA 0.090 4.410 4.320 0.000 0.000 0.205 15 K C 1.050 177.661 176.600 0.018 0.000 1.049 15 K CA 0.717 57.009 56.287 0.008 0.000 0.939 15 K CB -0.252 32.253 32.500 0.010 0.000 0.717 15 K HN 0.351 nan 8.250 nan 0.000 0.438 16 M N 1.754 121.371 119.600 0.028 0.000 2.157 16 M HA 0.019 4.499 4.480 0.000 0.000 0.304 16 M C 0.501 176.824 176.300 0.037 0.000 1.171 16 M CA 0.039 55.364 55.300 0.043 0.000 1.157 16 M CB 0.386 33.028 32.600 0.071 0.000 1.403 16 M HN 0.079 nan 8.290 nan 0.000 0.473 17 E N 0.533 120.759 120.200 0.044 0.000 2.197 17 E HA 0.268 4.618 4.350 0.000 0.000 0.281 17 E C -0.675 175.959 176.600 0.056 0.000 0.995 17 E CA -0.759 55.665 56.400 0.039 0.000 0.808 17 E CB 0.890 30.613 29.700 0.037 0.000 1.093 17 E HN 0.622 nan 8.360 nan 0.000 0.394 18 K N 0.722 121.140 120.400 0.030 0.000 3.274 18 K HA -0.166 4.154 4.320 0.000 0.000 0.305 18 K C -0.759 175.878 176.600 0.061 0.000 1.225 18 K CA 1.140 57.434 56.287 0.012 0.000 0.904 18 K CB -1.535 31.032 32.500 0.111 0.000 1.227 18 K HN 0.540 nan 8.250 nan 0.000 0.453 19 S N 0.303 116.047 115.700 0.074 0.000 2.647 19 S HA 0.620 5.090 4.470 0.000 0.000 0.300 19 S C -0.781 173.854 174.600 0.058 0.000 1.129 19 S CA -0.820 57.447 58.200 0.112 0.000 1.029 19 S CB 1.449 64.744 63.200 0.158 0.000 1.007 19 S HN 0.180 nan 8.310 nan 0.000 0.484 20 I N 2.798 123.392 120.570 0.041 0.000 2.498 20 I HA 0.370 4.540 4.170 0.000 0.000 0.290 20 I C -0.327 175.757 176.117 -0.054 0.000 1.032 20 I CA -0.850 60.442 61.300 -0.012 0.000 1.073 20 I CB 2.071 40.061 38.000 -0.017 0.000 1.251 20 I HN 0.487 nan 8.210 nan 0.000 0.426 21 V N 5.042 124.872 119.914 -0.141 0.000 2.406 21 V HA 0.609 4.729 4.120 0.000 0.000 0.272 21 V C -0.225 175.780 176.094 -0.150 0.000 1.043 21 V CA -0.567 61.586 62.300 -0.245 0.000 0.915 21 V CB 1.019 32.608 31.823 -0.390 0.000 0.988 21 V HN 0.384 nan 8.190 nan 0.000 0.466 22 V N 5.175 125.009 119.914 -0.134 0.000 2.370 22 V HA 0.655 4.775 4.120 0.000 0.000 0.279 22 V C 0.872 176.890 176.094 -0.126 0.000 1.029 22 V CA -0.046 62.187 62.300 -0.111 0.000 0.870 22 V CB 1.319 33.081 31.823 -0.101 0.000 0.984 22 V HN 1.179 nan 8.190 nan 0.000 0.451 23 A N 7.409 130.170 122.820 -0.097 0.000 2.666 23 A HA 0.578 4.898 4.320 0.000 0.000 0.312 23 A C 0.177 177.713 177.584 -0.079 0.000 1.471 23 A CA -0.377 51.607 52.037 -0.088 0.000 1.134 23 A CB -0.532 18.428 19.000 -0.066 0.000 1.129 23 A HN 0.911 nan 8.150 nan 0.000 0.539 24 I N -0.410 120.099 120.570 -0.102 0.000 2.474 24 I HA 0.562 4.732 4.170 0.000 0.000 0.287 24 I C -0.007 176.075 176.117 -0.059 0.000 1.048 24 I CA -0.393 60.857 61.300 -0.084 0.000 1.383 24 I CB 1.093 39.018 38.000 -0.125 0.000 1.412 24 I HN 0.607 nan 8.210 nan 0.000 0.531 25 E N 6.370 126.558 120.200 -0.019 0.000 2.256 25 E HA 0.630 4.980 4.350 0.000 0.000 0.267 25 E C -1.126 175.507 176.600 0.054 0.000 0.892 25 E CA -1.031 55.363 56.400 -0.010 0.000 0.775 25 E CB 1.953 31.658 29.700 0.008 0.000 1.207 25 E HN 0.863 nan 8.360 nan 0.000 0.420 26 R N 1.656 122.163 120.500 0.012 0.000 2.855 26 R HA 0.574 4.914 4.340 0.000 0.000 0.266 26 R C -1.523 174.813 176.300 0.059 0.000 1.034 26 R CA -0.783 55.397 56.100 0.134 0.000 0.944 26 R CB 0.936 31.277 30.300 0.068 0.000 1.219 26 R HN 0.215 nan 8.270 nan 0.000 0.474 27 F N 0.474 120.462 119.950 0.063 0.000 2.507 27 F HA 0.573 5.100 4.527 0.000 0.000 0.328 27 F C -0.718 175.151 175.800 0.114 0.000 1.136 27 F CA -0.732 57.341 58.000 0.122 0.000 0.930 27 F CB 2.579 41.695 39.000 0.193 0.000 1.166 27 F HN 0.212 nan 8.300 nan 0.000 0.436 28 V N 2.893 122.905 119.914 0.162 0.000 2.876 28 V HA 0.430 4.551 4.120 0.000 0.000 0.312 28 V C -0.581 175.460 176.094 -0.089 0.000 1.085 28 V CA -1.484 60.830 62.300 0.024 0.000 0.945 28 V CB 2.372 34.184 31.823 -0.017 0.000 1.017 28 V HN 0.665 nan 8.190 nan 0.000 0.428 29 K N 2.607 122.859 120.400 -0.245 0.000 2.270 29 K HA 0.326 4.646 4.320 0.000 0.000 0.276 29 K C -0.033 176.517 176.600 -0.083 0.000 1.023 29 K CA -0.448 55.657 56.287 -0.303 0.000 0.955 29 K CB 0.837 33.097 32.500 -0.399 0.000 0.975 29 K HN 0.788 nan 8.250 nan 0.000 0.471 30 H N 4.267 123.290 119.070 -0.077 0.000 2.803 30 H HA 0.037 4.593 4.556 0.000 0.000 0.330 30 H C -1.595 173.745 175.328 0.020 0.000 1.057 30 H CA -1.930 54.118 56.048 -0.001 0.000 1.458 30 H CB 1.341 31.137 29.762 0.055 0.000 1.470 30 H HN 0.573 nan 8.280 nan 0.000 0.560 31 P HA -0.160 nan 4.420 nan 0.000 0.218 31 P C 1.028 178.464 177.300 0.227 0.000 1.146 31 P CA 1.091 64.255 63.100 0.107 0.000 0.813 31 P CB 0.635 32.334 31.700 -0.001 0.000 0.778 32 I N -2.316 118.568 120.570 0.523 0.000 2.962 32 I HA -0.031 4.139 4.170 0.000 0.000 0.246 32 I C 2.556 178.698 176.117 0.041 0.000 1.091 32 I CA 0.978 62.401 61.300 0.206 0.000 1.469 32 I CB -1.344 36.746 38.000 0.149 0.000 1.324 32 I HN -0.255 nan 8.210 nan 0.000 0.461 33 Y N 0.982 121.195 120.300 -0.144 0.000 2.163 33 Y HA 0.145 4.695 4.550 0.000 0.000 0.288 33 Y C 2.251 178.133 175.900 -0.029 0.000 1.136 33 Y CA 1.101 59.119 58.100 -0.138 0.000 1.147 33 Y CB -0.905 37.400 38.460 -0.258 0.000 0.987 33 Y HN 0.321 nan 8.280 nan 0.000 0.509 34 G N -0.442 108.479 108.800 0.202 0.000 2.234 34 G HA2 -0.305 3.655 3.960 0.000 0.000 0.235 34 G HA3 -0.305 3.655 3.960 0.000 0.000 0.235 34 G C 0.199 175.112 174.900 0.021 0.000 0.997 34 G CA 0.016 45.160 45.100 0.074 0.000 0.623 34 G HN 0.478 nan 8.290 nan 0.000 0.514 35 K N 1.010 121.486 120.400 0.127 0.000 2.448 35 K HA 0.537 4.857 4.320 0.000 0.000 0.278 35 K C -0.038 176.656 176.600 0.156 0.000 1.009 35 K CA -0.523 55.870 56.287 0.177 0.000 0.995 35 K CB 0.114 32.712 32.500 0.163 0.000 0.917 35 K HN 0.054 nan 8.250 nan 0.000 0.481 36 F N 2.861 122.879 119.950 0.113 0.000 2.578 36 F HA 0.116 4.643 4.527 0.000 0.000 0.376 36 F C 0.836 176.694 175.800 0.095 0.000 1.085 36 F CA -0.402 57.681 58.000 0.137 0.000 1.260 36 F CB -0.154 38.971 39.000 0.207 0.000 1.095 36 F HN 0.493 nan 8.300 nan 0.000 0.573 37 I N 0.491 121.162 120.570 0.168 0.000 2.603 37 I HA 0.538 4.708 4.170 0.000 0.000 0.300 37 I C -0.690 175.344 176.117 -0.138 0.000 1.017 37 I CA -1.187 60.128 61.300 0.025 0.000 1.098 37 I CB 2.041 40.038 38.000 -0.006 0.000 1.279 37 I HN 0.460 nan 8.210 nan 0.000 0.437 38 K N 4.847 125.094 120.400 -0.255 0.000 2.201 38 K HA 0.501 4.821 4.320 0.000 0.000 0.278 38 K C -1.021 175.402 176.600 -0.295 0.000 1.027 38 K CA -0.629 55.359 56.287 -0.497 0.000 0.909 38 K CB 0.816 33.025 32.500 -0.485 0.000 1.062 38 K HN 0.643 nan 8.250 nan 0.000 0.465 39 R N 2.051 122.375 120.500 -0.292 0.000 2.564 39 R HA 0.291 4.631 4.340 0.000 0.000 0.284 39 R C -0.943 175.273 176.300 -0.140 0.000 1.031 39 R CA -0.668 55.332 56.100 -0.167 0.000 0.904 39 R CB 1.897 32.125 30.300 -0.120 0.000 1.199 39 R HN 0.806 nan 8.270 nan 0.000 0.443 40 T N -0.014 114.477 114.554 -0.104 0.000 2.916 40 T HA 0.752 5.102 4.350 0.000 0.000 0.292 40 T C -0.966 173.691 174.700 -0.071 0.000 1.064 40 T CA -0.225 61.824 62.100 -0.084 0.000 1.011 40 T CB 1.594 70.416 68.868 -0.077 0.000 1.152 40 T HN 0.457 nan 8.240 nan 0.000 0.510 41 T N 2.853 117.360 114.554 -0.078 0.000 3.041 41 T HA 0.441 4.791 4.350 0.000 0.000 0.321 41 T C -1.331 173.307 174.700 -0.102 0.000 1.184 41 T CA -0.833 61.219 62.100 -0.080 0.000 1.050 41 T CB 1.525 70.338 68.868 -0.092 0.000 1.159 41 T HN 0.561 nan 8.240 nan 0.000 0.469 42 K N 2.491 122.846 120.400 -0.074 0.000 2.211 42 K HA 0.653 4.973 4.320 0.000 0.000 0.275 42 K C -0.853 175.701 176.600 -0.078 0.000 1.024 42 K CA -0.591 55.643 56.287 -0.087 0.000 0.887 42 K CB 1.123 33.590 32.500 -0.055 0.000 1.084 42 K HN 0.392 nan 8.250 nan 0.000 0.463 43 L N 3.720 124.849 121.223 -0.156 0.000 2.381 43 L HA 0.316 4.656 4.340 0.000 0.000 0.274 43 L C -0.701 176.189 176.870 0.034 0.000 0.988 43 L CA -1.093 53.666 54.840 -0.136 0.000 0.824 43 L CB 1.344 43.020 42.059 -0.640 0.000 1.263 43 L HN 0.584 nan 8.230 nan 0.000 0.410 44 H N 2.139 121.300 119.070 0.151 0.000 3.067 44 H HA 0.242 4.798 4.556 0.000 0.000 0.265 44 H C 0.036 175.510 175.328 0.243 0.000 1.234 44 H CA -0.341 55.806 56.048 0.165 0.000 1.452 44 H CB 0.274 30.130 29.762 0.157 0.000 1.527 44 H HN 0.349 nan 8.280 nan 0.000 0.486 45 V N 0.674 120.735 119.914 0.244 0.000 2.686 45 V HA 0.272 4.392 4.120 0.000 0.000 0.295 45 V C 0.456 176.689 176.094 0.231 0.000 1.057 45 V CA -0.979 61.477 62.300 0.259 0.000 1.012 45 V CB 1.333 33.252 31.823 0.161 0.000 1.006 45 V HN 0.680 nan 8.190 nan 0.000 0.477 46 H N 2.506 121.656 119.070 0.133 0.000 2.582 46 H HA 0.564 5.120 4.556 0.000 0.000 0.345 46 H C -0.746 174.621 175.328 0.065 0.000 1.104 46 H CA 0.216 56.317 56.048 0.088 0.000 1.390 46 H CB 1.352 31.157 29.762 0.071 0.000 1.461 46 H HN 1.010 nan 8.280 nan 0.000 0.551 47 D N 2.971 123.041 120.400 -0.549 0.000 2.823 47 D HA 0.035 4.675 4.640 0.000 0.000 0.255 47 D C 0.724 176.747 176.300 -0.461 0.000 1.257 47 D CA -0.168 53.592 54.000 -0.400 0.000 0.803 47 D CB 0.049 40.759 40.800 -0.150 0.000 1.384 47 D HN 0.819 nan 8.370 nan 0.000 0.541 48 E N 0.512 120.287 120.200 -0.709 0.000 2.147 48 E HA -0.273 4.077 4.350 0.000 0.000 0.199 48 E C 0.570 177.104 176.600 -0.111 0.000 1.005 48 E CA 1.167 57.403 56.400 -0.274 0.000 0.810 48 E CB -0.346 29.331 29.700 -0.038 0.000 0.736 48 E HN 0.443 nan 8.360 nan 0.000 0.460 49 N N 1.526 120.163 118.700 -0.105 0.000 2.461 49 N HA -0.056 4.684 4.740 0.000 0.000 0.188 49 N C -0.469 175.012 175.510 -0.049 0.000 1.134 49 N CA 0.379 53.397 53.050 -0.053 0.000 0.878 49 N CB -0.314 38.150 38.487 -0.039 0.000 0.972 49 N HN 0.332 nan 8.380 nan 0.000 0.456 50 N N 1.120 119.780 118.700 -0.067 0.000 2.693 50 N HA -0.298 4.442 4.740 0.000 0.000 0.250 50 N C 0.420 175.909 175.510 -0.034 0.000 1.033 50 N CA 1.058 54.080 53.050 -0.046 0.000 0.747 50 N CB -1.564 36.907 38.487 -0.027 0.000 0.964 50 N HN 0.523 nan 8.380 nan 0.000 0.540 51 E N -0.600 119.577 120.200 -0.039 0.000 2.107 51 E HA -0.111 4.239 4.350 0.000 0.000 0.191 51 E C 0.226 176.812 176.600 -0.023 0.000 0.982 51 E CA 1.018 57.402 56.400 -0.027 0.000 0.809 51 E CB 0.026 29.710 29.700 -0.026 0.000 0.756 51 E HN 0.677 nan 8.360 nan 0.000 0.459 52 C N 0.784 120.068 119.300 -0.027 0.000 2.514 52 C HA 0.815 5.275 4.460 0.000 0.000 0.392 52 C C 0.804 175.781 174.990 -0.021 0.000 1.294 52 C CA -0.615 58.390 59.018 -0.022 0.000 1.957 52 C CB 0.249 27.976 27.740 -0.022 0.000 2.541 52 C HN 0.307 nan 8.230 nan 0.000 0.569 53 G N 2.288 111.078 108.800 -0.017 0.000 2.667 53 G HA2 0.587 4.547 3.960 0.000 0.000 0.310 53 G HA3 0.587 4.547 3.960 0.000 0.000 0.310 53 G C -0.651 174.238 174.900 -0.017 0.000 1.259 53 G CA -1.108 43.983 45.100 -0.016 0.000 1.019 53 G HN 1.111 nan 8.290 nan 0.000 0.496 54 I N 0.157 120.717 120.570 -0.017 0.000 2.618 54 I HA 0.369 4.540 4.170 0.000 0.000 0.284 54 I C 1.296 177.403 176.117 -0.017 0.000 1.146 54 I CA 1.684 62.973 61.300 -0.019 0.000 1.425 54 I CB 0.637 38.626 38.000 -0.017 0.000 1.383 54 I HN 1.039 nan 8.210 nan 0.000 0.562 55 G N 5.078 113.867 108.800 -0.018 0.000 2.201 55 G HA2 -0.209 3.751 3.960 0.000 0.000 0.212 55 G HA3 -0.209 3.751 3.960 0.000 0.000 0.212 55 G C -0.077 174.814 174.900 -0.015 0.000 0.994 55 G CA -0.157 44.933 45.100 -0.016 0.000 0.644 55 G HN 0.650 nan 8.290 nan 0.000 0.508 56 D N 0.964 121.354 120.400 -0.016 0.000 2.312 56 D HA 0.393 5.033 4.640 0.000 0.000 0.252 56 D C 0.388 176.678 176.300 -0.017 0.000 1.150 56 D CA 0.069 54.060 54.000 -0.015 0.000 0.870 56 D CB 2.061 42.852 40.800 -0.015 0.000 1.153 56 D HN 0.075 nan 8.370 nan 0.000 0.457 57 V N 4.144 124.050 119.914 -0.014 0.000 2.322 57 V HA 0.093 4.213 4.120 0.000 0.000 0.258 57 V C 0.690 176.777 176.094 -0.012 0.000 1.074 57 V CA -0.442 61.850 62.300 -0.014 0.000 0.909 57 V CB 0.589 32.406 31.823 -0.010 0.000 1.090 57 V HN 0.311 nan 8.190 nan 0.000 0.486 58 V N 2.093 121.997 119.914 -0.015 0.000 3.093 58 V HA 0.683 4.803 4.120 0.000 0.000 0.320 58 V C -0.132 175.956 176.094 -0.010 0.000 1.093 58 V CA -0.946 61.348 62.300 -0.010 0.000 1.016 58 V CB 1.934 33.751 31.823 -0.009 0.000 1.096 58 V HN 0.712 nan 8.190 nan 0.000 0.452 59 E N 1.849 122.049 120.200 -0.000 0.000 2.242 59 E HA 0.595 4.945 4.350 0.000 0.000 0.275 59 E C -1.202 175.408 176.600 0.015 0.000 1.002 59 E CA -0.729 55.673 56.400 0.004 0.000 0.841 59 E CB 1.883 31.591 29.700 0.013 0.000 1.109 59 E HN 0.510 nan 8.360 nan 0.000 0.394 60 I N 2.321 122.899 120.570 0.013 0.000 2.466 60 I HA 0.379 4.549 4.170 0.000 0.000 0.289 60 I C -0.121 176.055 176.117 0.098 0.000 1.026 60 I CA -0.554 60.773 61.300 0.045 0.000 1.078 60 I CB 1.522 39.503 38.000 -0.031 0.000 1.249 60 I HN 0.431 nan 8.210 nan 0.000 0.429 61 R N 3.330 123.931 120.500 0.168 0.000 2.778 61 R HA 0.485 4.825 4.340 0.000 0.000 0.277 61 R C -0.442 176.039 176.300 0.302 0.000 0.977 61 R CA -0.924 55.292 56.100 0.194 0.000 0.950 61 R CB 2.253 32.624 30.300 0.119 0.000 1.165 61 R HN 0.523 nan 8.270 nan 0.000 0.474 62 E N 1.137 121.497 120.200 0.268 0.000 2.384 62 E HA 0.129 4.479 4.350 0.000 0.000 0.266 62 E C -0.551 176.067 176.600 0.030 0.000 1.012 62 E CA 0.060 56.547 56.400 0.146 0.000 0.901 62 E CB 0.660 30.415 29.700 0.092 0.000 0.967 62 E HN 0.387 nan 8.360 nan 0.000 0.435 63 C N 1.740 120.998 119.300 -0.070 0.000 3.285 63 C HA 0.411 4.871 4.460 0.000 0.000 0.320 63 C C -0.287 174.635 174.990 -0.114 0.000 1.411 63 C CA -1.055 57.932 59.018 -0.051 0.000 1.429 63 C CB 1.493 29.238 27.740 0.007 0.000 1.812 63 C HN 0.774 nan 8.230 nan 0.000 0.454 64 R N 1.673 122.125 120.500 -0.081 0.000 2.480 64 R HA 0.185 4.525 4.340 0.000 0.000 0.303 64 R C -2.524 173.700 176.300 -0.126 0.000 0.985 64 R CA -0.832 55.211 56.100 -0.096 0.000 1.051 64 R CB -0.451 29.809 30.300 -0.068 0.000 0.935 64 R HN 0.386 nan 8.270 nan 0.000 0.410 65 P HA -0.125 nan 4.420 nan 0.000 0.253 65 P C 0.146 177.366 177.300 -0.132 0.000 1.170 65 P CA 0.174 63.174 63.100 -0.166 0.000 0.806 65 P CB 0.265 31.872 31.700 -0.156 0.000 0.775 66 L N 3.986 125.127 121.223 -0.136 0.000 2.027 66 L HA -0.061 4.279 4.340 0.000 0.000 0.206 66 L C 0.904 177.708 176.870 -0.109 0.000 1.074 66 L CA 1.973 56.724 54.840 -0.150 0.000 0.745 66 L CB -0.305 41.630 42.059 -0.206 0.000 0.898 66 L HN 0.430 nan 8.230 nan 0.000 0.433 67 S N -2.483 113.163 115.700 -0.089 0.000 2.851 67 S HA 0.312 4.782 4.470 0.000 0.000 0.313 67 S C 0.604 175.156 174.600 -0.080 0.000 1.163 67 S CA -0.199 57.960 58.200 -0.069 0.000 0.850 67 S CB 1.099 64.272 63.200 -0.045 0.000 1.245 67 S HN 0.279 nan 8.310 nan 0.000 0.558 68 K N -0.584 119.774 120.400 -0.070 0.000 2.103 68 K HA -0.010 4.311 4.320 0.000 0.000 0.204 68 K C 1.747 178.298 176.600 -0.080 0.000 1.052 68 K CA 1.755 57.999 56.287 -0.073 0.000 0.945 68 K CB -0.806 31.660 32.500 -0.058 0.000 0.722 68 K HN 0.523 nan 8.250 nan 0.000 0.443 69 T N 0.024 114.526 114.554 -0.086 0.000 3.057 69 T HA 0.108 4.459 4.350 0.000 0.000 0.254 69 T C -0.089 174.610 174.700 -0.002 0.000 1.094 69 T CA -0.092 61.950 62.100 -0.098 0.000 1.088 69 T CB 0.106 68.806 68.868 -0.280 0.000 0.934 69 T HN 0.148 nan 8.240 nan 0.000 0.497 70 K N 1.910 122.305 120.400 -0.008 0.000 2.293 70 K HA 0.407 4.727 4.320 0.000 0.000 0.267 70 K C 0.066 176.595 176.600 -0.119 0.000 1.010 70 K CA -0.309 56.018 56.287 0.066 0.000 0.875 70 K CB 1.556 34.117 32.500 0.102 0.000 1.106 70 K HN 0.152 nan 8.250 nan 0.000 0.450 71 S N 1.579 117.085 115.700 -0.323 0.000 3.031 71 S HA 0.252 4.722 4.470 0.000 0.000 0.253 71 S C -0.459 173.675 174.600 -0.777 0.000 0.996 71 S CA -0.854 56.952 58.200 -0.658 0.000 1.098 71 S CB 0.163 62.761 63.200 -1.004 0.000 1.042 71 S HN 0.516 nan 8.310 nan 0.000 0.593 72 W N 0.750 122.082 121.300 0.052 0.000 3.029 72 W HA 0.655 5.315 4.660 0.000 0.000 0.339 72 W C -0.879 175.690 176.519 0.083 0.000 1.198 72 W CA -0.687 56.693 57.345 0.058 0.000 1.148 72 W CB 1.581 31.075 29.460 0.056 0.000 1.451 72 W HN -0.036 nan 8.180 nan 0.000 0.564 73 T N 2.038 116.774 114.554 0.305 0.000 2.933 73 T HA 0.236 4.587 4.350 0.000 0.000 0.305 73 T C -0.973 173.820 174.700 0.155 0.000 1.092 73 T CA -0.717 61.515 62.100 0.220 0.000 1.008 73 T CB 2.198 71.176 68.868 0.184 0.000 1.102 73 T HN 0.235 nan 8.240 nan 0.000 0.469 74 L N 4.271 125.556 121.223 0.103 0.000 2.513 74 L HA 0.241 4.582 4.340 0.000 0.000 0.272 74 L C 0.667 177.567 176.870 0.050 0.000 1.187 74 L CA 0.677 55.551 54.840 0.057 0.000 0.895 74 L CB 0.070 42.139 42.059 0.017 0.000 1.147 74 L HN 0.605 nan 8.230 nan 0.000 0.483 75 V N 4.859 124.800 119.914 0.046 0.000 2.484 75 V HA 0.315 4.435 4.120 0.000 0.000 0.236 75 V C 0.979 177.087 176.094 0.024 0.000 1.062 75 V CA 0.642 62.966 62.300 0.039 0.000 1.081 75 V CB -0.330 31.519 31.823 0.043 0.000 0.751 75 V HN 0.877 nan 8.190 nan 0.000 0.484 76 R N -0.728 119.783 120.500 0.018 0.000 2.739 76 R HA 0.570 4.910 4.340 0.000 0.000 0.271 76 R C -2.077 174.226 176.300 0.005 0.000 1.010 76 R CA -0.492 55.614 56.100 0.010 0.000 0.897 76 R CB 2.471 32.777 30.300 0.011 0.000 1.236 76 R HN 0.077 nan 8.270 nan 0.000 0.466 77 V N 3.967 123.882 119.914 0.001 0.000 2.383 77 V HA 0.150 4.270 4.120 0.000 0.000 0.275 77 V C 1.300 177.393 176.094 -0.002 0.000 1.036 77 V CA -0.390 61.908 62.300 -0.003 0.000 0.889 77 V CB 1.310 33.130 31.823 -0.005 0.000 0.985 77 V HN 0.702 nan 8.190 nan 0.000 0.459 78 V N 4.086 123.998 119.914 -0.004 0.000 2.221 78 V HA -0.081 4.039 4.120 0.000 0.000 0.242 78 V C 0.999 177.090 176.094 -0.005 0.000 1.041 78 V CA 1.627 63.925 62.300 -0.004 0.000 0.995 78 V CB -0.348 31.472 31.823 -0.005 0.000 0.635 78 V HN 1.050 nan 8.190 nan 0.000 0.448 79 E N -0.859 119.337 120.200 -0.006 0.000 2.299 79 E HA 0.376 4.726 4.350 0.000 0.000 0.260 79 E C 0.215 176.811 176.600 -0.007 0.000 0.944 79 E CA -0.838 55.558 56.400 -0.007 0.000 0.815 79 E CB 1.947 31.643 29.700 -0.007 0.000 1.252 79 E HN 0.052 nan 8.360 nan 0.000 0.418 80 K N -0.081 120.315 120.400 -0.007 0.000 2.007 80 K HA 0.099 4.419 4.320 0.000 0.000 0.206 80 K C 0.280 176.876 176.600 -0.008 0.000 1.047 80 K CA 1.387 57.670 56.287 -0.007 0.000 0.937 80 K CB 0.070 32.566 32.500 -0.006 0.000 0.718 80 K HN 0.540 nan 8.250 nan 0.000 0.438 81 A N 0.193 123.008 122.820 -0.008 0.000 2.594 81 A HA 0.491 4.811 4.320 0.000 0.000 0.296 81 A C -1.504 176.075 177.584 -0.008 0.000 1.061 81 A CA -0.796 51.236 52.037 -0.008 0.000 0.689 81 A CB 1.746 20.741 19.000 -0.008 0.000 1.280 81 A HN 0.025 nan 8.150 nan 0.000 0.406 82 V N 0.598 120.507 119.914 -0.009 0.000 2.818 82 V HA 0.500 4.620 4.120 0.000 0.000 0.256 82 V C -0.638 175.451 176.094 -0.008 0.000 0.925 82 V CA -0.632 61.663 62.300 -0.008 0.000 0.908 82 V CB 0.467 32.286 31.823 -0.007 0.000 1.052 82 V HN 1.057 nan 8.190 nan 0.000 0.498 83 L N 0.000 121.218 121.223 -0.008 0.000 2.949 83 L HA 0.000 4.340 4.340 0.000 0.000 0.249 83 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 83 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 83 L HN 0.000 nan 8.230 nan 0.000 0.502