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 1vqy_1_E DATA FIRST_RESID 2 DATA SEQUENCE IVEERIYRIR GGKXQEYLKL VREEGIAIQA PILGNLIGYF VTDIGPLSQV DATA SEQUENCE IHXWGYASLD DRAERRGKLA EDQRWQAFIP RLSVLIESSE NRILLPTDFS DATA SEQUENCE PLR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.175 176.117 0.097 0.000 1.063 2 I CA 0.000 61.345 61.300 0.075 0.000 1.566 2 I CB 0.000 38.057 38.000 0.095 0.000 1.214 3 V N 2.620 122.582 119.914 0.079 0.000 2.444 3 V HA 0.452 4.572 4.120 -0.000 0.000 0.294 3 V C -0.190 175.973 176.094 0.115 0.000 1.022 3 V CA -0.347 62.001 62.300 0.081 0.000 0.850 3 V CB 1.494 33.334 31.823 0.028 0.000 0.992 3 V HN 0.841 nan 8.190 nan 0.000 0.426 4 E N 3.903 124.221 120.200 0.196 0.000 2.194 4 E HA 0.248 4.598 4.350 -0.000 0.000 0.284 4 E C -0.442 176.240 176.600 0.137 0.000 1.035 4 E CA -0.332 56.185 56.400 0.195 0.000 0.836 4 E CB 0.983 30.868 29.700 0.308 0.000 1.070 4 E HN 0.771 nan 8.360 nan 0.000 0.401 5 E N 5.085 125.321 120.200 0.060 0.000 2.115 5 E HA 0.187 4.537 4.350 -0.000 0.000 0.282 5 E C -0.851 175.720 176.600 -0.048 0.000 0.987 5 E CA -0.540 55.855 56.400 -0.008 0.000 0.797 5 E CB 0.691 30.381 29.700 -0.017 0.000 1.086 5 E HN 0.404 nan 8.360 nan 0.000 0.397 6 R N 4.415 124.802 120.500 -0.189 0.000 2.346 6 R HA 0.500 4.840 4.340 -0.000 0.000 0.311 6 R C -0.492 175.569 176.300 -0.398 0.000 0.983 6 R CA -0.546 55.371 56.100 -0.305 0.000 0.880 6 R CB 1.211 31.176 30.300 -0.557 0.000 1.100 6 R HN 0.492 nan 8.270 nan 0.000 0.453 7 I N 3.887 124.390 120.570 -0.111 0.000 2.468 7 I HA 0.292 4.462 4.170 -0.000 0.000 0.284 7 I C -1.091 175.176 176.117 0.250 0.000 1.038 7 I CA -0.842 60.453 61.300 -0.008 0.000 1.083 7 I CB 0.977 38.991 38.000 0.024 0.000 1.223 7 I HN 0.367 nan 8.210 nan 0.000 0.443 8 Y N 4.364 124.696 120.300 0.054 0.000 2.409 8 Y HA 0.551 5.101 4.550 -0.000 0.000 0.339 8 Y C 0.205 176.100 175.900 -0.009 0.000 1.033 8 Y CA -1.592 56.533 58.100 0.043 0.000 1.094 8 Y CB 1.540 40.044 38.460 0.074 0.000 1.210 8 Y HN 0.490 nan 8.280 nan 0.000 0.456 9 R N 3.570 124.153 120.500 0.139 0.000 2.294 9 R HA 0.559 4.899 4.340 -0.000 0.000 0.319 9 R C -1.203 175.103 176.300 0.010 0.000 0.984 9 R CA -0.422 55.709 56.100 0.052 0.000 0.861 9 R CB 0.417 30.738 30.300 0.036 0.000 1.104 9 R HN 0.535 nan 8.270 nan 0.000 0.451 10 I N 3.886 124.439 120.570 -0.028 0.000 2.488 10 I HA 0.331 4.501 4.170 -0.000 0.000 0.299 10 I C 0.722 176.830 176.117 -0.015 0.000 0.984 10 I CA -0.873 60.394 61.300 -0.055 0.000 1.250 10 I CB 1.405 39.326 38.000 -0.132 0.000 1.389 10 I HN 0.658 nan 8.210 nan 0.000 0.488 11 R N 2.263 122.761 120.500 -0.002 0.000 2.585 11 R HA 0.142 4.482 4.340 -0.000 0.000 0.275 11 R C 0.643 176.950 176.300 0.012 0.000 1.018 11 R CA 0.033 56.137 56.100 0.006 0.000 1.072 11 R CB 0.158 30.464 30.300 0.010 0.000 0.953 11 R HN 0.892 nan 8.270 nan 0.000 0.419 12 G N 1.015 109.821 108.800 0.010 0.000 2.150 12 G HA2 0.231 4.191 3.960 -0.000 0.000 0.250 12 G HA3 0.231 4.191 3.960 -0.000 0.000 0.250 12 G C 1.019 175.929 174.900 0.018 0.000 1.179 12 G CA 0.329 45.437 45.100 0.013 0.000 0.934 12 G HN 0.832 nan 8.290 nan 0.000 0.453 13 G N 1.660 110.474 108.800 0.022 0.000 2.195 13 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 13 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 13 G C 0.672 175.593 174.900 0.036 0.000 0.984 13 G CA 0.736 45.851 45.100 0.026 0.000 0.633 13 G HN 0.776 nan 8.290 nan 0.000 0.525 17 E N 0.345 120.605 120.200 0.102 0.000 2.031 17 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 17 E C 1.758 178.426 176.600 0.113 0.000 0.994 17 E CA 1.270 57.722 56.400 0.086 0.000 0.800 17 E CB -0.036 29.708 29.700 0.073 0.000 0.752 17 E HN 0.254 nan 8.360 nan 0.000 0.447 18 Y N 1.236 121.562 120.300 0.044 0.000 2.081 18 Y HA -0.271 4.279 4.550 -0.000 0.000 0.280 18 Y C 1.961 177.907 175.900 0.076 0.000 1.163 18 Y CA 1.910 60.051 58.100 0.069 0.000 1.135 18 Y CB -0.291 38.230 38.460 0.101 0.000 0.970 18 Y HN 0.039 nan 8.280 nan 0.000 0.498 19 L N 0.236 121.599 121.223 0.232 0.000 2.046 19 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 19 L C 2.669 179.522 176.870 -0.028 0.000 1.077 19 L CA 1.797 56.690 54.840 0.089 0.000 0.747 19 L CB -0.635 41.502 42.059 0.129 0.000 0.896 19 L HN 0.201 nan 8.230 nan 0.000 0.432 20 K N 0.702 121.106 120.400 0.007 0.000 2.009 20 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 20 K C 2.186 178.779 176.600 -0.012 0.000 1.049 20 K CA 1.490 57.774 56.287 -0.006 0.000 0.929 20 K CB -0.171 32.338 32.500 0.014 0.000 0.714 20 K HN 0.191 nan 8.250 nan 0.000 0.440 21 L N 0.567 121.792 121.223 0.004 0.000 1.990 21 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 21 L C 2.488 179.422 176.870 0.107 0.000 1.072 21 L CA 1.402 56.303 54.840 0.103 0.000 0.755 21 L CB -0.581 41.517 42.059 0.065 0.000 0.889 21 L HN 0.084 nan 8.230 nan 0.000 0.432 22 V N -0.349 119.535 119.914 -0.050 0.000 2.261 22 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 22 V C 2.651 178.635 176.094 -0.184 0.000 1.047 22 V CA 2.129 64.347 62.300 -0.137 0.000 1.015 22 V CB -0.715 30.904 31.823 -0.340 0.000 0.642 22 V HN 0.463 nan 8.190 nan 0.000 0.446 23 R N 0.156 120.554 120.500 -0.170 0.000 2.096 23 R HA -0.225 4.115 4.340 -0.000 0.000 0.240 23 R C 2.181 178.413 176.300 -0.114 0.000 1.139 23 R CA 2.350 58.361 56.100 -0.147 0.000 0.952 23 R CB -0.193 30.043 30.300 -0.106 0.000 0.854 23 R HN 0.643 nan 8.270 nan 0.000 0.436 24 E N -1.329 118.818 120.200 -0.088 0.000 2.340 24 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 24 E C 1.264 177.807 176.600 -0.094 0.000 0.996 24 E CA 0.709 57.067 56.400 -0.070 0.000 0.869 24 E CB 0.501 30.179 29.700 -0.037 0.000 0.835 24 E HN 0.484 nan 8.360 nan 0.000 0.493 25 E N -0.708 119.399 120.200 -0.154 0.000 2.940 25 E HA 0.076 4.426 4.350 -0.000 0.000 0.203 25 E C 1.910 178.193 176.600 -0.529 0.000 0.995 25 E CA 0.364 56.601 56.400 -0.272 0.000 1.396 25 E CB 0.206 29.777 29.700 -0.215 0.000 1.310 25 E HN 0.141 nan 8.360 nan 0.000 0.613 26 G N 1.777 110.093 108.800 -0.807 0.000 2.414 26 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 26 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 26 G C 1.523 176.321 174.900 -0.170 0.000 1.188 26 G CA 0.603 45.158 45.100 -0.909 0.000 0.783 26 G HN 0.088 nan 8.290 nan 0.000 0.537 27 I N 1.794 122.297 120.570 -0.112 0.000 2.361 27 I HA -0.013 4.157 4.170 -0.000 0.000 0.251 27 I C 3.003 179.115 176.117 -0.009 0.000 1.133 27 I CA 1.021 62.318 61.300 -0.006 0.000 1.413 27 I CB -0.293 37.657 38.000 -0.084 0.000 1.073 27 I HN 0.197 nan 8.210 nan 0.000 0.424 28 A N 0.113 122.894 122.820 -0.064 0.000 1.978 28 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 28 A C 2.292 179.859 177.584 -0.028 0.000 1.170 28 A CA 2.024 54.032 52.037 -0.047 0.000 0.636 28 A CB -0.819 18.142 19.000 -0.065 0.000 0.810 28 A HN 0.499 nan 8.150 nan 0.000 0.448 29 I N -1.656 118.898 120.570 -0.027 0.000 2.385 29 I HA -0.164 4.006 4.170 -0.000 0.000 0.244 29 I C 2.714 178.810 176.117 -0.034 0.000 1.089 29 I CA 1.305 62.614 61.300 0.015 0.000 1.410 29 I CB -0.378 37.698 38.000 0.127 0.000 1.117 29 I HN 0.414 nan 8.210 nan 0.000 0.429 30 Q N 1.199 120.966 119.800 -0.055 0.000 2.079 30 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 30 Q C 2.299 178.238 176.000 -0.102 0.000 0.974 30 Q CA 1.870 57.521 55.803 -0.253 0.000 0.840 30 Q CB -0.041 28.589 28.738 -0.179 0.000 0.898 30 Q HN 0.530 nan 8.270 nan 0.000 0.430 31 A N 0.997 123.871 122.820 0.090 0.000 1.872 31 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 31 A C -0.516 177.128 177.584 0.100 0.000 1.187 31 A CA 0.948 53.116 52.037 0.218 0.000 0.614 31 A CB -1.428 17.688 19.000 0.192 0.000 0.826 31 A HN 0.385 nan 8.150 nan 0.000 0.442 32 P HA -0.118 nan 4.420 nan 0.000 0.216 32 P C 1.350 178.647 177.300 -0.007 0.000 1.150 32 P CA 0.926 64.034 63.100 0.012 0.000 0.837 32 P CB -0.104 31.595 31.700 -0.001 0.000 0.786 33 I N -1.459 119.083 120.570 -0.047 0.000 2.233 33 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 33 I C 2.257 178.335 176.117 -0.065 0.000 1.093 33 I CA 1.264 62.520 61.300 -0.074 0.000 1.380 33 I CB -0.517 37.400 38.000 -0.139 0.000 1.067 33 I HN -0.126 nan 8.210 nan 0.000 0.413 34 L N -0.222 120.940 121.223 -0.102 0.000 2.179 34 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 34 L C 1.925 178.824 176.870 0.049 0.000 1.096 34 L CA 1.145 55.945 54.840 -0.067 0.000 0.779 34 L CB -0.579 41.248 42.059 -0.385 0.000 0.922 34 L HN 0.567 nan 8.230 nan 0.000 0.443 35 G N -0.494 108.346 108.800 0.067 0.000 2.611 35 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.208 35 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.208 35 G C 0.374 175.312 174.900 0.063 0.000 1.201 35 G CA -0.052 45.081 45.100 0.056 0.000 0.739 35 G HN 0.314 nan 8.290 nan 0.000 0.528 36 N N 0.869 119.615 118.700 0.076 0.000 2.687 36 N HA 0.294 5.034 4.740 -0.000 0.000 0.275 36 N C -0.477 175.033 175.510 0.000 0.000 1.789 36 N CA -0.356 52.701 53.050 0.012 0.000 0.806 36 N CB 1.597 40.047 38.487 -0.062 0.000 1.256 36 N HN 0.443 nan 8.380 nan 0.000 0.500 37 L N 1.402 122.608 121.223 -0.028 0.000 2.601 37 L HA 0.072 4.412 4.340 -0.000 0.000 0.277 37 L C 1.012 177.669 176.870 -0.355 0.000 1.219 37 L CA 0.819 55.341 54.840 -0.531 0.000 0.915 37 L CB 0.279 42.010 42.059 -0.547 0.000 1.160 37 L HN 0.337 nan 8.230 nan 0.000 0.494 38 I N 3.419 123.747 120.570 -0.402 0.000 2.729 38 I HA 0.301 4.471 4.170 -0.000 0.000 0.256 38 I C 1.115 177.090 176.117 -0.236 0.000 1.115 38 I CA 0.618 61.779 61.300 -0.231 0.000 1.446 38 I CB 0.018 37.927 38.000 -0.152 0.000 1.176 38 I HN 0.762 nan 8.210 nan 0.000 0.446 39 G N -0.851 107.734 108.800 -0.358 0.000 2.673 39 G HA2 0.502 4.462 3.960 -0.000 0.000 0.292 39 G HA3 0.502 4.462 3.960 -0.000 0.000 0.292 39 G C -2.330 172.135 174.900 -0.724 0.000 1.450 39 G CA -0.209 44.564 45.100 -0.544 0.000 0.837 39 G HN -0.144 nan 8.290 nan 0.000 0.505 40 Y N 0.186 119.842 120.300 -1.074 0.000 2.361 40 Y HA 0.710 5.260 4.550 -0.000 0.000 0.328 40 Y C -1.464 173.989 175.900 -0.745 0.000 1.044 40 Y CA -1.424 56.280 58.100 -0.660 0.000 1.085 40 Y CB 1.663 39.899 38.460 -0.374 0.000 1.194 40 Y HN 0.478 nan 8.280 nan 0.000 0.438 41 F N 3.765 123.809 119.950 0.157 0.000 2.578 41 F HA 0.697 5.224 4.527 -0.000 0.000 0.311 41 F C -0.922 174.951 175.800 0.122 0.000 1.094 41 F CA -1.360 56.703 58.000 0.105 0.000 0.923 41 F CB 1.716 40.728 39.000 0.021 0.000 1.230 41 F HN 0.036 nan 8.300 nan 0.000 0.450 42 V N 1.443 121.530 119.914 0.289 0.000 2.384 42 V HA 0.370 4.489 4.120 -0.000 0.000 0.287 42 V C -0.155 176.022 176.094 0.138 0.000 1.020 42 V CA -0.825 61.586 62.300 0.186 0.000 0.850 42 V CB 1.498 33.410 31.823 0.149 0.000 0.987 42 V HN 0.823 nan 8.190 nan 0.000 0.436 43 T N 3.390 118.001 114.554 0.095 0.000 2.888 43 T HA 0.049 4.399 4.350 -0.000 0.000 0.301 43 T C 0.801 175.527 174.700 0.043 0.000 1.001 43 T CA 0.318 62.449 62.100 0.052 0.000 1.147 43 T CB 0.944 69.830 68.868 0.029 0.000 0.931 43 T HN 0.917 nan 8.240 nan 0.000 0.541 44 D N 1.989 122.408 120.400 0.032 0.000 2.431 44 D HA 0.169 4.809 4.640 -0.000 0.000 0.227 44 D C 0.059 176.368 176.300 0.016 0.000 1.030 44 D CA 0.204 54.220 54.000 0.027 0.000 0.897 44 D CB 0.409 41.226 40.800 0.029 0.000 1.058 44 D HN 0.532 nan 8.370 nan 0.000 0.500 45 I N 0.301 120.876 120.570 0.007 0.000 2.468 45 I HA 0.629 4.799 4.170 -0.000 0.000 0.285 45 I C 0.415 176.530 176.117 -0.003 0.000 1.039 45 I CA -0.617 60.684 61.300 0.002 0.000 1.074 45 I CB 1.790 39.789 38.000 -0.001 0.000 1.228 45 I HN 0.166 nan 8.210 nan 0.000 0.436 46 G N 6.924 115.723 108.800 -0.000 0.000 2.236 46 G HA2 0.012 3.972 3.960 -0.000 0.000 0.231 46 G HA3 0.012 3.972 3.960 -0.000 0.000 0.231 46 G C -3.188 171.714 174.900 0.003 0.000 1.334 46 G CA -0.884 44.215 45.100 -0.002 0.000 1.137 46 G HN 0.363 nan 8.290 nan 0.000 0.482 47 P HA 0.529 nan 4.420 nan 0.000 0.267 47 P C -0.058 177.250 177.300 0.013 0.000 1.205 47 P CA -0.001 63.105 63.100 0.009 0.000 0.765 47 P CB 0.539 32.245 31.700 0.010 0.000 0.828 48 L N 1.159 122.390 121.223 0.014 0.000 2.376 48 L HA 0.379 4.719 4.340 -0.000 0.000 0.267 48 L C 1.182 178.063 176.870 0.018 0.000 1.035 48 L CA -0.936 53.915 54.840 0.018 0.000 0.800 48 L CB 0.649 42.717 42.059 0.016 0.000 1.290 48 L HN 0.355 nan 8.230 nan 0.000 0.462 49 S N 0.363 116.074 115.700 0.020 0.000 3.549 49 S HA -0.224 4.246 4.470 -0.000 0.000 0.366 49 S C -0.175 174.431 174.600 0.010 0.000 1.012 49 S CA 0.737 58.946 58.200 0.014 0.000 1.141 49 S CB -0.877 62.329 63.200 0.010 0.000 0.910 49 S HN 0.637 nan 8.310 nan 0.000 0.471 50 Q N 0.622 120.436 119.800 0.023 0.000 2.331 50 Q HA 0.659 4.999 4.340 -0.000 0.000 0.267 50 Q C -0.973 175.057 176.000 0.050 0.000 1.006 50 Q CA -0.672 55.152 55.803 0.034 0.000 0.818 50 Q CB 1.670 30.428 28.738 0.035 0.000 1.276 50 Q HN 0.275 nan 8.270 nan 0.000 0.450 51 V N 5.708 125.652 119.914 0.050 0.000 2.513 51 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 51 V C -0.419 175.715 176.094 0.067 0.000 1.035 51 V CA -0.556 61.799 62.300 0.092 0.000 0.889 51 V CB 1.802 33.661 31.823 0.061 0.000 0.988 51 V HN 0.735 nan 8.190 nan 0.000 0.440 52 I N 5.000 125.625 120.570 0.092 0.000 2.498 52 I HA 0.580 4.750 4.170 -0.000 0.000 0.290 52 I C -0.426 175.660 176.117 -0.051 0.000 1.032 52 I CA -0.361 60.950 61.300 0.019 0.000 1.073 52 I CB 1.810 39.858 38.000 0.080 0.000 1.251 52 I HN 0.922 nan 8.210 nan 0.000 0.426 56 G N 1.341 110.018 108.800 -0.206 0.000 2.389 56 G HA2 0.744 4.704 3.960 -0.000 0.000 0.317 56 G HA3 0.744 4.704 3.960 -0.000 0.000 0.317 56 G C -1.922 172.701 174.900 -0.461 0.000 1.137 56 G CA -0.328 44.646 45.100 -0.210 0.000 0.870 56 G HN 0.352 nan 8.290 nan 0.000 0.496 57 Y N -0.737 119.603 120.300 0.067 0.000 2.597 57 Y HA 0.510 5.060 4.550 -0.000 0.000 0.340 57 Y C 0.999 176.913 175.900 0.023 0.000 1.097 57 Y CA -0.302 57.823 58.100 0.042 0.000 1.037 57 Y CB 2.035 40.514 38.460 0.031 0.000 1.305 57 Y HN 0.627 nan 8.280 nan 0.000 0.463 58 A N 0.849 123.785 122.820 0.194 0.000 1.968 58 A HA 0.264 4.584 4.320 -0.000 0.000 0.217 58 A C 0.656 178.289 177.584 0.081 0.000 1.169 58 A CA 1.617 53.715 52.037 0.102 0.000 0.638 58 A CB -0.318 18.726 19.000 0.073 0.000 0.812 58 A HN 0.815 nan 8.150 nan 0.000 0.446 59 S N -3.360 112.391 115.700 0.085 0.000 2.636 59 S HA 0.485 4.955 4.470 -0.000 0.000 0.266 59 S C 0.263 174.856 174.600 -0.011 0.000 1.147 59 S CA -0.295 57.925 58.200 0.033 0.000 0.815 59 S CB -0.053 63.153 63.200 0.011 0.000 1.119 59 S HN 0.092 nan 8.310 nan 0.000 0.470 60 L N 0.672 121.873 121.223 -0.036 0.000 2.156 60 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 60 L C 2.306 179.106 176.870 -0.118 0.000 1.095 60 L CA 1.701 56.487 54.840 -0.090 0.000 0.770 60 L CB -0.630 41.394 42.059 -0.058 0.000 0.914 60 L HN 0.882 nan 8.230 nan 0.000 0.439 61 D N 0.373 120.728 120.400 -0.076 0.000 2.084 61 D HA -0.272 4.368 4.640 -0.000 0.000 0.194 61 D C 1.794 178.037 176.300 -0.095 0.000 0.990 61 D CA 1.575 55.532 54.000 -0.073 0.000 0.826 61 D CB 0.088 40.863 40.800 -0.041 0.000 0.971 61 D HN 0.203 nan 8.370 nan 0.000 0.453 62 D N -0.328 120.027 120.400 -0.075 0.000 2.116 62 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 62 D C 2.111 178.304 176.300 -0.178 0.000 0.998 62 D CA 1.306 55.270 54.000 -0.060 0.000 0.836 62 D CB -0.197 40.618 40.800 0.026 0.000 0.951 62 D HN 0.152 nan 8.370 nan 0.000 0.449 63 R N -0.014 120.229 120.500 -0.428 0.000 2.080 63 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 63 R C 2.228 178.234 176.300 -0.490 0.000 1.137 63 R CA 1.772 57.293 56.100 -0.965 0.000 0.943 63 R CB -0.536 29.070 30.300 -1.157 0.000 0.846 63 R HN 0.200 nan 8.270 nan 0.000 0.431 64 A N 1.151 123.791 122.820 -0.301 0.000 1.908 64 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 64 A C 2.134 179.633 177.584 -0.143 0.000 1.181 64 A CA 1.717 53.643 52.037 -0.185 0.000 0.627 64 A CB -0.699 18.225 19.000 -0.125 0.000 0.818 64 A HN 0.577 nan 8.150 nan 0.000 0.445 65 E N -0.063 120.063 120.200 -0.124 0.000 2.051 65 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 65 E C 2.306 178.854 176.600 -0.087 0.000 0.991 65 E CA 1.247 57.597 56.400 -0.083 0.000 0.799 65 E CB -0.143 29.522 29.700 -0.058 0.000 0.748 65 E HN 0.637 nan 8.360 nan 0.000 0.449 66 R N -0.110 120.330 120.500 -0.101 0.000 2.075 66 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 66 R C 2.656 178.877 176.300 -0.132 0.000 1.126 66 R CA 1.295 57.348 56.100 -0.080 0.000 0.963 66 R CB -0.151 30.153 30.300 0.007 0.000 0.858 66 R HN 0.072 nan 8.270 nan 0.000 0.435 67 R N -0.325 120.071 120.500 -0.174 0.000 2.115 67 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 67 R C 2.332 178.552 176.300 -0.133 0.000 1.111 67 R CA 1.153 57.139 56.100 -0.189 0.000 0.976 67 R CB -0.316 29.869 30.300 -0.192 0.000 0.870 67 R HN 0.335 nan 8.270 nan 0.000 0.445 68 G N 1.354 110.094 108.800 -0.100 0.000 2.418 68 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 68 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 68 G C 1.270 176.138 174.900 -0.053 0.000 1.158 68 G CA 0.535 45.599 45.100 -0.061 0.000 0.771 68 G HN 0.214 nan 8.290 nan 0.000 0.545 69 K N -0.566 119.794 120.400 -0.067 0.000 2.103 69 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 69 K C 2.327 178.881 176.600 -0.077 0.000 1.048 69 K CA 0.930 57.182 56.287 -0.057 0.000 0.930 69 K CB -0.256 32.211 32.500 -0.057 0.000 0.716 69 K HN 0.273 nan 8.250 nan 0.000 0.444 70 L N 0.694 121.826 121.223 -0.152 0.000 2.027 70 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 70 L C 2.102 178.901 176.870 -0.117 0.000 1.074 70 L CA 1.825 56.506 54.840 -0.266 0.000 0.745 70 L CB -0.663 41.076 42.059 -0.532 0.000 0.898 70 L HN 0.126 nan 8.230 nan 0.000 0.433 71 A N -1.039 121.762 122.820 -0.032 0.000 1.978 71 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 71 A C 2.110 179.769 177.584 0.126 0.000 1.170 71 A CA 1.772 53.882 52.037 0.121 0.000 0.636 71 A CB -0.684 18.360 19.000 0.074 0.000 0.810 71 A HN 0.504 nan 8.150 nan 0.000 0.448 72 E N -0.587 119.652 120.200 0.064 0.000 2.481 72 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 72 E C -0.146 176.499 176.600 0.075 0.000 1.047 72 E CA 0.331 56.766 56.400 0.059 0.000 0.867 72 E CB -0.378 29.338 29.700 0.026 0.000 0.858 72 E HN 0.791 nan 8.360 nan 0.000 0.513 73 D N -0.121 120.343 120.400 0.106 0.000 2.312 73 D HA 0.063 4.703 4.640 -0.000 0.000 0.252 73 D C 1.195 177.591 176.300 0.161 0.000 1.150 73 D CA 0.101 54.170 54.000 0.115 0.000 0.870 73 D CB 1.266 42.132 40.800 0.110 0.000 1.153 73 D HN -0.204 nan 8.370 nan 0.000 0.457 74 Q N 2.688 122.554 119.800 0.109 0.000 2.124 74 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 74 Q C 2.150 178.218 176.000 0.112 0.000 0.977 74 Q CA 1.542 57.401 55.803 0.094 0.000 0.850 74 Q CB -0.178 28.596 28.738 0.060 0.000 0.901 74 Q HN 0.566 nan 8.270 nan 0.000 0.429 75 R N -0.889 119.688 120.500 0.128 0.000 2.066 75 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 75 R C 2.257 178.681 176.300 0.206 0.000 1.131 75 R CA 1.554 57.733 56.100 0.132 0.000 0.955 75 R CB -0.438 29.925 30.300 0.105 0.000 0.851 75 R HN 0.553 nan 8.270 nan 0.000 0.432 76 W N 2.189 123.532 121.300 0.070 0.000 2.335 76 W HA -0.263 4.397 4.660 -0.000 0.000 0.311 76 W C 1.648 178.259 176.519 0.154 0.000 1.213 76 W CA 1.604 59.031 57.345 0.135 0.000 1.274 76 W CB -0.071 29.441 29.460 0.086 0.000 1.148 76 W HN 0.258 nan 8.180 nan 0.000 0.498 77 Q N -0.155 119.744 119.800 0.165 0.000 2.124 77 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 77 Q C 2.417 178.396 176.000 -0.035 0.000 0.977 77 Q CA 1.895 57.723 55.803 0.042 0.000 0.850 77 Q CB -0.523 28.266 28.738 0.085 0.000 0.901 77 Q HN 0.257 nan 8.270 nan 0.000 0.429 78 A N -0.020 122.803 122.820 0.006 0.000 2.014 78 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 78 A C 1.738 179.297 177.584 -0.042 0.000 1.163 78 A CA 0.789 52.820 52.037 -0.010 0.000 0.652 78 A CB -0.422 18.595 19.000 0.027 0.000 0.808 78 A HN 0.452 nan 8.150 nan 0.000 0.449 79 F N -0.289 119.516 119.950 -0.243 0.000 2.179 79 F HA 0.048 4.575 4.527 -0.000 0.000 0.292 79 F C 1.704 177.234 175.800 -0.450 0.000 1.089 79 F CA 1.071 58.874 58.000 -0.329 0.000 1.295 79 F CB -0.225 38.552 39.000 -0.371 0.000 1.041 79 F HN 0.156 nan 8.300 nan 0.000 0.487 80 I N 1.698 121.801 120.570 -0.779 0.000 2.335 80 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 80 I C -1.057 174.738 176.117 -0.536 0.000 1.129 80 I CA 1.302 62.087 61.300 -0.858 0.000 1.402 80 I CB -1.433 36.105 38.000 -0.771 0.000 1.069 80 I HN 0.035 nan 8.210 nan 0.000 0.424 81 P HA -0.150 nan 4.420 nan 0.000 0.216 81 P C 1.622 178.758 177.300 -0.272 0.000 1.150 81 P CA 1.625 64.576 63.100 -0.249 0.000 0.837 81 P CB -0.157 31.440 31.700 -0.172 0.000 0.786 82 R N -1.161 119.122 120.500 -0.362 0.000 2.096 82 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 82 R C 2.179 178.267 176.300 -0.354 0.000 1.127 82 R CA 0.913 56.818 56.100 -0.325 0.000 0.968 82 R CB -1.078 29.027 30.300 -0.325 0.000 0.861 82 R HN 0.181 nan 8.270 nan 0.000 0.440 83 L N 0.348 121.232 121.223 -0.566 0.000 2.072 83 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 83 L C 2.085 178.878 176.870 -0.128 0.000 1.079 83 L CA 1.578 56.187 54.840 -0.385 0.000 0.752 83 L CB -0.256 41.457 42.059 -0.576 0.000 0.906 83 L HN -0.018 nan 8.230 nan 0.000 0.436 84 S N -1.372 114.224 115.700 -0.172 0.000 2.400 84 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 84 S C 1.905 176.464 174.600 -0.069 0.000 1.025 84 S CA 1.370 59.510 58.200 -0.100 0.000 0.993 84 S CB -0.426 62.706 63.200 -0.113 0.000 0.808 84 S HN 0.364 nan 8.310 nan 0.000 0.478 85 V N 1.484 121.353 119.914 -0.075 0.000 2.970 85 V HA 0.063 4.183 4.120 -0.000 0.000 0.260 85 V C 1.305 177.389 176.094 -0.017 0.000 1.100 85 V CA 1.149 63.420 62.300 -0.049 0.000 1.122 85 V CB -0.372 31.416 31.823 -0.057 0.000 0.721 85 V HN 0.477 nan 8.190 nan 0.000 0.483 86 L N -0.492 120.739 121.223 0.014 0.000 2.567 86 L HA 0.312 4.652 4.340 -0.000 0.000 0.225 86 L C 0.529 177.424 176.870 0.042 0.000 1.119 86 L CA 0.217 55.091 54.840 0.057 0.000 0.871 86 L CB 0.041 42.186 42.059 0.143 0.000 1.036 86 L HN 0.138 nan 8.230 nan 0.000 0.459 87 I N 0.355 120.932 120.570 0.012 0.000 2.304 87 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 87 I C 1.144 177.233 176.117 -0.047 0.000 1.018 87 I CA -0.165 61.113 61.300 -0.038 0.000 1.260 87 I CB 1.362 39.287 38.000 -0.125 0.000 1.390 87 I HN 0.028 nan 8.210 nan 0.000 0.475 88 E N 2.898 123.080 120.200 -0.031 0.000 2.170 88 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 88 E C 0.500 177.084 176.600 -0.025 0.000 0.981 88 E CA 0.543 56.930 56.400 -0.022 0.000 0.830 88 E CB 0.456 30.151 29.700 -0.009 0.000 0.775 88 E HN 0.605 nan 8.360 nan 0.000 0.470 89 S N -0.599 115.085 115.700 -0.026 0.000 2.547 89 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 89 S C -1.366 173.228 174.600 -0.009 0.000 1.150 89 S CA -0.320 57.870 58.200 -0.016 0.000 0.850 89 S CB 1.437 64.641 63.200 0.007 0.000 1.118 89 S HN 0.065 nan 8.310 nan 0.000 0.461 90 S N 1.543 117.244 115.700 0.002 0.000 2.550 90 S HA 0.863 5.333 4.470 -0.000 0.000 0.270 90 S C -1.339 173.322 174.600 0.103 0.000 1.145 90 S CA -0.807 57.438 58.200 0.075 0.000 0.852 90 S CB 1.654 64.782 63.200 -0.120 0.000 1.119 90 S HN 1.054 nan 8.310 nan 0.000 0.465 91 E N 0.551 120.851 120.200 0.167 0.000 2.445 91 E HA 0.723 5.073 4.350 -0.000 0.000 0.279 91 E C -1.640 175.030 176.600 0.118 0.000 1.018 91 E CA -1.091 55.375 56.400 0.110 0.000 0.816 91 E CB 1.339 31.081 29.700 0.071 0.000 1.356 91 E HN 0.717 nan 8.360 nan 0.000 0.462 92 N N -0.052 118.695 118.700 0.077 0.000 2.825 92 N HA 0.574 5.314 4.740 -0.000 0.000 0.253 92 N C -1.367 174.167 175.510 0.040 0.000 1.426 92 N CA -0.924 52.161 53.050 0.058 0.000 0.851 92 N CB 1.795 40.327 38.487 0.074 0.000 1.470 92 N HN 0.816 nan 8.380 nan 0.000 0.517 93 R N -0.942 119.579 120.500 0.035 0.000 2.712 93 R HA 0.591 4.931 4.340 -0.000 0.000 0.272 93 R C -1.357 174.965 176.300 0.037 0.000 1.032 93 R CA -0.995 55.122 56.100 0.029 0.000 0.874 93 R CB 0.886 31.197 30.300 0.019 0.000 1.256 93 R HN 0.357 nan 8.270 nan 0.000 0.468 94 I N 2.698 123.287 120.570 0.032 0.000 2.354 94 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 94 I C -0.314 175.819 176.117 0.026 0.000 0.989 94 I CA -0.883 60.441 61.300 0.040 0.000 1.188 94 I CB 1.318 39.339 38.000 0.035 0.000 1.342 94 I HN 0.519 nan 8.210 nan 0.000 0.457 95 L N 6.538 127.778 121.223 0.027 0.000 2.322 95 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 95 L C -0.471 176.400 176.870 0.003 0.000 1.014 95 L CA -0.657 54.188 54.840 0.008 0.000 0.815 95 L CB 1.923 43.983 42.059 0.001 0.000 1.247 95 L HN 0.315 nan 8.230 nan 0.000 0.421 96 L N 4.360 125.575 121.223 -0.014 0.000 2.262 96 L HA 0.421 4.761 4.340 -0.000 0.000 0.288 96 L C -1.984 174.850 176.870 -0.061 0.000 1.035 96 L CA -1.847 52.977 54.840 -0.027 0.000 0.820 96 L CB 0.784 42.828 42.059 -0.026 0.000 1.204 96 L HN 0.331 nan 8.230 nan 0.000 0.424 97 P HA 0.036 nan 4.420 nan 0.000 0.264 97 P C 0.162 177.356 177.300 -0.177 0.000 1.183 97 P CA -0.122 62.909 63.100 -0.115 0.000 0.763 97 P CB 0.477 32.125 31.700 -0.086 0.000 0.807 98 T N -1.457 112.908 114.554 -0.316 0.000 2.788 98 T HA 0.095 4.445 4.350 -0.000 0.000 0.287 98 T C 0.974 175.424 174.700 -0.417 0.000 1.007 98 T CA -0.343 61.472 62.100 -0.475 0.000 1.005 98 T CB 0.459 68.711 68.868 -1.027 0.000 1.012 98 T HN 0.444 nan 8.240 nan 0.000 0.530 99 D N -0.338 119.873 120.400 -0.315 0.000 2.371 99 D HA -0.056 4.584 4.640 -0.000 0.000 0.221 99 D C 0.841 177.122 176.300 -0.031 0.000 0.986 99 D CA 0.405 54.337 54.000 -0.112 0.000 0.899 99 D CB -0.678 40.122 40.800 0.001 0.000 0.902 99 D HN 0.684 nan 8.370 nan 0.000 0.530 100 F N -1.322 118.629 119.950 0.001 0.000 2.668 100 F HA 0.448 4.975 4.527 -0.000 0.000 0.301 100 F C 0.427 176.226 175.800 -0.001 0.000 1.106 100 F CA -1.371 56.629 58.000 -0.000 0.000 1.289 100 F CB -0.403 38.597 39.000 -0.001 0.000 1.006 100 F HN -0.129 nan 8.300 nan 0.000 0.535 101 S N 2.534 118.137 115.700 -0.162 0.000 2.448 101 S HA 0.295 4.765 4.470 -0.000 0.000 0.279 101 S C -1.345 173.248 174.600 -0.012 0.000 1.195 101 S CA -1.154 56.995 58.200 -0.085 0.000 1.051 101 S CB 0.817 63.923 63.200 -0.156 0.000 0.948 101 S HN 0.002 nan 8.310 nan 0.000 0.493 102 P HA -0.074 nan 4.420 nan 0.000 0.217 102 P C 0.072 177.374 177.300 0.003 0.000 1.148 102 P CA 0.566 63.679 63.100 0.022 0.000 0.828 102 P CB 0.109 31.827 31.700 0.029 0.000 0.783 103 L N 0.761 121.980 121.223 -0.007 0.000 2.268 103 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 103 L C 0.425 177.277 176.870 -0.030 0.000 1.064 103 L CA -0.238 54.593 54.840 -0.015 0.000 0.824 103 L CB -0.592 41.459 42.059 -0.013 0.000 1.202 103 L HN -0.034 nan 8.230 nan 0.000 0.433 104 R N 0.000 120.484 120.500 -0.027 0.000 2.786 104 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 104 R CA 0.000 56.079 56.100 -0.034 0.000 0.921 104 R CB 0.000 30.269 30.300 -0.051 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535