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 3nff_1_F DATA FIRST_RESID 25 DATA SEQUENCE YQPPSDYKQC KHLKSFPVSE LKGDNKELWL MKVPANIDIS QLKSLPLDTD DATA SEQUENCE ATVSTVELGS KNFNVLQNTS TQEGSDNTNL SLLIPSXXKK ETLKVATSKX DATA SEQUENCE XXSVYFDRVF TISET 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 25 Y HA 0.000 nan 4.550 nan 0.000 0.201 25 Y C 0.000 175.900 175.900 -0.001 0.000 1.272 25 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 25 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 26 Q N 6.670 125.936 119.800 -0.891 0.000 2.321 26 Q HA 0.442 4.770 4.340 -0.019 0.000 0.270 26 Q C -2.613 172.788 176.000 -0.998 0.000 1.032 26 Q CA -1.876 53.502 55.803 -0.707 0.000 0.784 26 Q CB 2.825 31.375 28.738 -0.313 0.000 1.264 26 Q HN 0.521 nan 8.270 nan 0.000 0.448 27 P HA 0.317 nan 4.420 nan 0.000 0.275 27 P C -2.366 174.875 177.300 -0.099 0.000 1.266 27 P CA -1.022 61.925 63.100 -0.255 0.000 0.793 27 P CB -0.387 31.313 31.700 -0.001 0.000 1.074 28 P HA 0.033 nan 4.420 nan 0.000 0.274 28 P C 1.203 178.575 177.300 0.120 0.000 1.264 28 P CA -0.180 62.984 63.100 0.107 0.000 0.795 28 P CB -0.079 31.756 31.700 0.224 0.000 1.064 29 S N -1.325 114.434 115.700 0.098 0.000 2.383 29 S HA -0.175 4.284 4.470 -0.019 0.000 0.229 29 S C 0.845 175.464 174.600 0.030 0.000 1.030 29 S CA 1.736 59.965 58.200 0.050 0.000 1.002 29 S CB -0.694 62.525 63.200 0.033 0.000 0.829 29 S HN 0.419 nan 8.310 nan 0.000 0.467 30 D N -0.780 119.630 120.400 0.018 0.000 2.503 30 D HA 0.296 4.925 4.640 -0.019 0.000 0.218 30 D C -1.098 175.100 176.300 -0.169 0.000 1.183 30 D CA -0.258 53.687 54.000 -0.091 0.000 0.827 30 D CB 0.268 40.979 40.800 -0.149 0.000 1.034 30 D HN 0.395 nan 8.370 nan 0.000 0.510 31 Y N 1.479 121.785 120.300 0.011 0.000 2.350 31 Y HA 0.293 4.832 4.550 -0.018 0.000 0.340 31 Y C 0.681 176.593 175.900 0.020 0.000 1.006 31 Y CA -0.491 57.621 58.100 0.021 0.000 1.166 31 Y CB 0.992 39.472 38.460 0.033 0.000 1.168 31 Y HN -0.375 nan 8.280 nan 0.000 0.502 32 K N 3.551 124.034 120.400 0.139 0.000 2.185 32 K HA 0.217 4.525 4.320 -0.019 0.000 0.269 32 K C -0.467 176.198 176.600 0.109 0.000 0.987 32 K CA -0.765 55.579 56.287 0.095 0.000 0.865 32 K CB 0.921 33.453 32.500 0.054 0.000 1.090 32 K HN 0.705 nan 8.250 nan 0.000 0.450 33 Q N 3.245 123.100 119.800 0.092 0.000 2.274 33 Q HA 0.017 4.345 4.340 -0.019 0.000 0.280 33 Q C -1.033 175.015 176.000 0.081 0.000 1.047 33 Q CA -0.264 55.591 55.803 0.087 0.000 0.907 33 Q CB 0.409 29.191 28.738 0.073 0.000 1.171 33 Q HN 0.637 nan 8.270 nan 0.000 0.381 34 C N 5.758 125.104 119.300 0.077 0.000 2.555 34 C HA 0.116 4.564 4.460 -0.019 0.000 0.385 34 C C 1.290 176.314 174.990 0.057 0.000 1.296 34 C CA -0.280 58.782 59.018 0.074 0.000 1.757 34 C CB -0.366 27.413 27.740 0.065 0.000 2.445 34 C HN 0.965 nan 8.230 nan 0.000 0.571 35 K N 0.444 120.889 120.400 0.075 0.000 2.367 35 K HA 0.116 4.425 4.320 -0.019 0.000 0.198 35 K C 0.743 177.280 176.600 -0.105 0.000 1.132 35 K CA 0.285 56.568 56.287 -0.005 0.000 0.941 35 K CB 0.201 32.710 32.500 0.014 0.000 1.052 35 K HN 0.730 nan 8.250 nan 0.000 0.507 36 H N 1.163 120.247 119.070 0.024 0.000 2.476 36 H HA 0.166 4.711 4.556 -0.019 0.000 0.256 36 H C -0.528 174.815 175.328 0.025 0.000 1.321 36 H CA -0.367 55.694 56.048 0.022 0.000 1.056 36 H CB 0.031 29.805 29.762 0.020 0.000 1.643 36 H HN -0.003 nan 8.280 nan 0.000 0.541 37 L N 1.593 122.871 121.223 0.091 0.000 2.483 37 L HA -0.029 4.300 4.340 -0.019 0.000 0.275 37 L C 0.768 177.682 176.870 0.073 0.000 1.220 37 L CA 0.364 55.247 54.840 0.072 0.000 0.833 37 L CB 0.442 42.529 42.059 0.046 0.000 1.102 37 L HN 0.089 nan 8.230 nan 0.000 0.490 38 K N 1.284 121.729 120.400 0.075 0.000 2.174 38 K HA 0.274 4.582 4.320 -0.019 0.000 0.275 38 K C -0.014 176.643 176.600 0.096 0.000 1.015 38 K CA -0.364 55.971 56.287 0.079 0.000 0.933 38 K CB 1.240 33.786 32.500 0.078 0.000 1.025 38 K HN 0.695 nan 8.250 nan 0.000 0.463 39 S N 1.502 117.256 115.700 0.089 0.000 2.579 39 S HA 0.337 4.796 4.470 -0.019 0.000 0.275 39 S C -0.238 174.464 174.600 0.170 0.000 1.345 39 S CA -0.497 57.766 58.200 0.105 0.000 1.031 39 S CB 0.201 63.437 63.200 0.061 0.000 0.892 39 S HN 0.495 nan 8.310 nan 0.000 0.529 40 F N 1.827 121.781 119.950 0.006 0.000 2.556 40 F HA 0.540 5.056 4.527 -0.019 0.000 0.314 40 F C -2.684 173.116 175.800 -0.001 0.000 1.106 40 F CA -2.372 55.632 58.000 0.006 0.000 0.911 40 F CB 1.884 40.891 39.000 0.010 0.000 1.190 40 F HN 0.430 nan 8.300 nan 0.000 0.448 41 P HA 0.150 nan 4.420 nan 0.000 0.268 41 P C 0.507 177.731 177.300 -0.128 0.000 1.485 41 P CA 0.007 62.951 63.100 -0.261 0.000 1.102 41 P CB 0.632 32.143 31.700 -0.314 0.000 1.501 42 V N 1.854 121.819 119.914 0.084 0.000 2.667 42 V HA -0.197 3.912 4.120 -0.019 0.000 0.252 42 V C 2.338 178.463 176.094 0.052 0.000 1.065 42 V CA 2.126 64.513 62.300 0.144 0.000 1.083 42 V CB -1.206 30.693 31.823 0.126 0.000 0.692 42 V HN 0.520 nan 8.190 nan 0.000 0.468 43 S N 0.570 116.276 115.700 0.009 0.000 2.383 43 S HA -0.219 4.239 4.470 -0.019 0.000 0.227 43 S C 1.773 176.365 174.600 -0.014 0.000 1.026 43 S CA 1.454 59.650 58.200 -0.006 0.000 0.981 43 S CB -0.467 62.724 63.200 -0.016 0.000 0.818 43 S HN 0.693 nan 8.310 nan 0.000 0.472 44 E N 1.136 121.315 120.200 -0.035 0.000 2.268 44 E HA 0.014 4.352 4.350 -0.019 0.000 0.195 44 E C 1.885 178.481 176.600 -0.006 0.000 0.995 44 E CA 0.768 57.145 56.400 -0.039 0.000 0.836 44 E CB -0.375 29.273 29.700 -0.087 0.000 0.763 44 E HN 0.532 nan 8.360 nan 0.000 0.491 45 L N 0.997 122.232 121.223 0.020 0.000 1.948 45 L HA -0.236 4.093 4.340 -0.019 0.000 0.212 45 L C 2.439 179.323 176.870 0.023 0.000 1.074 45 L CA 1.476 56.343 54.840 0.044 0.000 0.753 45 L CB -0.379 41.721 42.059 0.069 0.000 0.888 45 L HN -0.006 nan 8.230 nan 0.000 0.432 46 K N 0.104 120.511 120.400 0.010 0.000 2.160 46 K HA -0.112 4.196 4.320 -0.019 0.000 0.206 46 K C 1.129 177.734 176.600 0.008 0.000 1.047 46 K CA 0.777 57.066 56.287 0.003 0.000 0.930 46 K CB -0.603 31.895 32.500 -0.003 0.000 0.720 46 K HN 0.406 nan 8.250 nan 0.000 0.450 47 G N 1.121 109.926 108.800 0.008 0.000 2.699 47 G HA2 -0.057 3.891 3.960 -0.019 0.000 0.246 47 G HA3 -0.057 3.891 3.960 -0.019 0.000 0.246 47 G C -0.677 174.234 174.900 0.018 0.000 1.219 47 G CA -0.288 44.817 45.100 0.009 0.000 0.866 47 G HN 0.139 nan 8.290 nan 0.000 0.572 48 D N -0.569 119.842 120.400 0.018 0.000 2.894 48 D HA 0.186 4.814 4.640 -0.019 0.000 0.273 48 D C 0.835 177.151 176.300 0.027 0.000 1.328 48 D CA -0.230 53.785 54.000 0.026 0.000 0.845 48 D CB 0.612 41.426 40.800 0.023 0.000 1.072 48 D HN 0.288 nan 8.370 nan 0.000 0.484 49 N N -0.192 118.523 118.700 0.025 0.000 2.324 49 N HA 0.016 4.744 4.740 -0.019 0.000 0.235 49 N C -0.211 175.314 175.510 0.024 0.000 1.162 49 N CA 0.436 53.498 53.050 0.020 0.000 0.834 49 N CB 0.720 39.211 38.487 0.006 0.000 1.354 49 N HN -0.138 nan 8.380 nan 0.000 0.471 50 K N 0.883 121.298 120.400 0.025 0.000 2.095 50 K HA 0.329 4.637 4.320 -0.019 0.000 0.252 50 K C -0.747 175.902 176.600 0.081 0.000 0.977 50 K CA -0.327 55.977 56.287 0.027 0.000 0.900 50 K CB 1.876 34.375 32.500 -0.001 0.000 1.060 50 K HN 0.145 nan 8.250 nan 0.000 0.449 51 E N 1.826 122.101 120.200 0.125 0.000 2.246 51 E HA 0.176 4.515 4.350 -0.019 0.000 0.266 51 E C -1.299 175.523 176.600 0.370 0.000 0.880 51 E CA -0.869 55.685 56.400 0.257 0.000 0.762 51 E CB 1.299 31.225 29.700 0.377 0.000 1.180 51 E HN 0.222 nan 8.360 nan 0.000 0.416 52 L N 5.163 126.608 121.223 0.370 0.000 2.410 52 L HA 0.313 4.642 4.340 -0.019 0.000 0.273 52 L C -1.447 175.834 176.870 0.685 0.000 1.152 52 L CA 0.345 55.455 54.840 0.451 0.000 0.855 52 L CB 0.057 42.299 42.059 0.305 0.000 1.129 52 L HN 0.498 nan 8.230 nan 0.000 0.463 53 W N 6.121 127.583 121.300 0.270 0.000 2.656 53 W HA 0.577 5.227 4.660 -0.017 0.000 0.327 53 W C -0.919 175.660 176.519 0.101 0.000 1.041 53 W CA -0.757 56.694 57.345 0.178 0.000 1.229 53 W CB 1.517 31.083 29.460 0.176 0.000 1.397 53 W HN 0.302 nan 8.180 nan 0.000 0.479 54 L N 4.042 125.267 121.223 0.004 0.000 2.333 54 L HA 0.790 5.118 4.340 -0.019 0.000 0.269 54 L C -0.575 176.222 176.870 -0.122 0.000 1.010 54 L CA -0.579 54.085 54.840 -0.293 0.000 0.818 54 L CB 1.527 42.956 42.059 -1.050 0.000 1.306 54 L HN 0.528 nan 8.230 nan 0.000 0.430 55 M N 2.435 121.989 119.600 -0.077 0.000 3.163 55 M HA 0.541 5.010 4.480 -0.019 0.000 0.287 55 M C -1.466 174.821 176.300 -0.020 0.000 1.323 55 M CA -0.987 54.312 55.300 -0.002 0.000 0.760 55 M CB 2.238 34.884 32.600 0.076 0.000 1.770 55 M HN 0.445 nan 8.290 nan 0.000 0.431 56 K N 1.098 121.505 120.400 0.012 0.000 2.578 56 K HA 0.540 4.849 4.320 -0.019 0.000 0.263 56 K C -2.511 174.104 176.600 0.025 0.000 0.973 56 K CA -0.332 55.963 56.287 0.013 0.000 0.909 56 K CB 1.801 34.305 32.500 0.006 0.000 1.326 56 K HN 0.494 nan 8.250 nan 0.000 0.440 57 V N 4.391 124.315 119.914 0.016 0.000 2.686 57 V HA 0.451 4.560 4.120 -0.019 0.000 0.306 57 V C -2.232 173.868 176.094 0.010 0.000 1.065 57 V CA -1.650 60.646 62.300 -0.008 0.000 0.894 57 V CB 1.761 33.559 31.823 -0.041 0.000 1.004 57 V HN 0.751 nan 8.190 nan 0.000 0.424 58 P HA 0.234 nan 4.420 nan 0.000 0.269 58 P C 0.682 178.008 177.300 0.044 0.000 1.215 58 P CA -0.146 62.995 63.100 0.068 0.000 0.780 58 P CB 0.803 32.596 31.700 0.155 0.000 0.898 59 A N 2.512 125.360 122.820 0.046 0.000 2.070 59 A HA -0.191 4.118 4.320 -0.019 0.000 0.220 59 A C 1.812 179.421 177.584 0.042 0.000 1.159 59 A CA 1.235 53.293 52.037 0.036 0.000 0.656 59 A CB -0.995 18.026 19.000 0.033 0.000 0.800 59 A HN 0.610 nan 8.150 nan 0.000 0.453 60 N N -0.153 118.587 118.700 0.067 0.000 2.192 60 N HA -0.129 4.600 4.740 -0.019 0.000 0.188 60 N C 0.018 175.573 175.510 0.076 0.000 1.013 60 N CA 0.946 54.046 53.050 0.083 0.000 0.863 60 N CB -0.246 38.320 38.487 0.132 0.000 0.990 60 N HN 0.462 nan 8.380 nan 0.000 0.430 61 I N 1.316 121.915 120.570 0.047 0.000 2.395 61 I HA 0.020 4.179 4.170 -0.019 0.000 0.289 61 I C 0.325 176.437 176.117 -0.008 0.000 1.023 61 I CA -0.256 61.043 61.300 -0.002 0.000 1.350 61 I CB 0.807 38.732 38.000 -0.124 0.000 1.409 61 I HN -0.212 nan 8.210 nan 0.000 0.507 62 D N 6.930 127.328 120.400 -0.003 0.000 2.453 62 D HA 0.192 4.820 4.640 -0.019 0.000 0.223 62 D C 1.084 177.375 176.300 -0.015 0.000 1.183 62 D CA -0.200 53.798 54.000 -0.002 0.000 0.933 62 D CB 0.662 41.465 40.800 0.006 0.000 1.038 62 D HN 0.317 nan 8.370 nan 0.000 0.513 63 I N 1.496 122.054 120.570 -0.019 0.000 3.176 63 I HA -0.154 4.005 4.170 -0.019 0.000 0.275 63 I C 1.901 178.009 176.117 -0.015 0.000 1.298 63 I CA 0.404 61.689 61.300 -0.024 0.000 1.445 63 I CB -1.381 36.606 38.000 -0.021 0.000 1.075 63 I HN 0.209 nan 8.210 nan 0.000 0.482 64 S N 0.774 116.469 115.700 -0.008 0.000 2.377 64 S HA -0.101 4.358 4.470 -0.019 0.000 0.223 64 S C 1.825 176.420 174.600 -0.007 0.000 1.030 64 S CA 0.360 58.557 58.200 -0.005 0.000 0.970 64 S CB -0.317 62.883 63.200 -0.001 0.000 0.830 64 S HN 0.404 nan 8.310 nan 0.000 0.473 65 Q N 0.906 120.702 119.800 -0.007 0.000 2.167 65 Q HA 0.195 4.523 4.340 -0.019 0.000 0.202 65 Q C 0.506 176.500 176.000 -0.011 0.000 0.970 65 Q CA 0.275 56.075 55.803 -0.006 0.000 0.855 65 Q CB -0.517 28.220 28.738 -0.001 0.000 0.911 65 Q HN 0.561 nan 8.270 nan 0.000 0.438 66 L N 1.947 123.160 121.223 -0.018 0.000 2.584 66 L HA -0.099 4.230 4.340 -0.019 0.000 0.272 66 L C 1.643 178.499 176.870 -0.022 0.000 1.195 66 L CA 0.430 55.255 54.840 -0.025 0.000 0.920 66 L CB 0.275 42.311 42.059 -0.039 0.000 1.173 66 L HN 0.051 nan 8.230 nan 0.000 0.489 67 K N 1.323 121.712 120.400 -0.019 0.000 2.276 67 K HA 0.068 4.377 4.320 -0.019 0.000 0.198 67 K C 0.211 176.797 176.600 -0.023 0.000 1.052 67 K CA 0.525 56.801 56.287 -0.018 0.000 0.984 67 K CB 0.531 33.024 32.500 -0.013 0.000 0.836 67 K HN 0.747 nan 8.250 nan 0.000 0.490 68 S N -0.677 115.008 115.700 -0.024 0.000 2.550 68 S HA 0.395 4.853 4.470 -0.019 0.000 0.270 68 S C -0.920 173.662 174.600 -0.030 0.000 1.145 68 S CA -0.979 57.206 58.200 -0.026 0.000 0.852 68 S CB 1.594 64.783 63.200 -0.019 0.000 1.119 68 S HN 0.091 nan 8.310 nan 0.000 0.465 69 L N 1.786 122.991 121.223 -0.030 0.000 2.679 69 L HA 0.432 4.761 4.340 -0.019 0.000 0.238 69 L C -2.517 174.340 176.870 -0.022 0.000 1.330 69 L CA -1.714 53.108 54.840 -0.030 0.000 0.935 69 L CB 0.959 43.007 42.059 -0.018 0.000 1.243 69 L HN 0.565 nan 8.230 nan 0.000 0.484 70 P HA 0.158 nan 4.420 nan 0.000 0.252 70 P C -0.568 176.713 177.300 -0.031 0.000 1.727 70 P CA 0.122 63.213 63.100 -0.015 0.000 1.134 70 P CB 0.166 31.861 31.700 -0.007 0.000 1.876 71 L N 1.936 123.129 121.223 -0.051 0.000 2.309 71 L HA 0.328 4.656 4.340 -0.019 0.000 0.282 71 L C 0.311 177.128 176.870 -0.088 0.000 1.036 71 L CA -0.712 54.050 54.840 -0.130 0.000 0.806 71 L CB 1.263 43.139 42.059 -0.304 0.000 1.220 71 L HN 0.036 nan 8.230 nan 0.000 0.429 72 D N 1.477 121.829 120.400 -0.080 0.000 2.470 72 D HA 0.045 4.674 4.640 -0.019 0.000 0.226 72 D C 1.246 177.539 176.300 -0.012 0.000 1.196 72 D CA 0.085 54.072 54.000 -0.021 0.000 0.979 72 D CB 0.796 41.594 40.800 -0.003 0.000 1.059 72 D HN 0.626 nan 8.370 nan 0.000 0.515 73 T N -0.718 113.854 114.554 0.029 0.000 3.014 73 T HA -0.150 4.188 4.350 -0.019 0.000 0.263 73 T C 1.363 176.159 174.700 0.159 0.000 1.078 73 T CA 0.513 62.704 62.100 0.151 0.000 1.135 73 T CB -0.009 68.988 68.868 0.215 0.000 0.895 73 T HN 0.366 nan 8.240 nan 0.000 0.480 74 D N 2.235 122.696 120.400 0.102 0.000 2.312 74 D HA 0.106 4.735 4.640 -0.019 0.000 0.211 74 D C 1.148 177.483 176.300 0.059 0.000 0.964 74 D CA 0.477 54.522 54.000 0.075 0.000 0.877 74 D CB -0.319 40.518 40.800 0.062 0.000 0.924 74 D HN 0.623 nan 8.370 nan 0.000 0.515 75 A N 0.519 123.377 122.820 0.063 0.000 2.260 75 A HA 0.399 4.707 4.320 -0.019 0.000 0.278 75 A C 1.433 179.048 177.584 0.053 0.000 1.269 75 A CA 0.360 52.427 52.037 0.051 0.000 0.824 75 A CB 0.387 19.413 19.000 0.045 0.000 1.238 75 A HN 0.151 nan 8.150 nan 0.000 0.507 76 T N -1.741 112.838 114.554 0.041 0.000 3.087 76 T HA 0.328 4.667 4.350 -0.019 0.000 0.237 76 T C -0.106 174.620 174.700 0.043 0.000 0.990 76 T CA 0.694 62.811 62.100 0.029 0.000 1.160 76 T CB 0.157 69.034 68.868 0.014 0.000 0.923 76 T HN 0.406 nan 8.240 nan 0.000 0.442 77 V N 2.711 122.651 119.914 0.044 0.000 2.610 77 V HA 0.582 4.691 4.120 -0.019 0.000 0.298 77 V C -0.918 175.200 176.094 0.040 0.000 1.067 77 V CA -0.778 61.551 62.300 0.048 0.000 0.894 77 V CB 1.912 33.755 31.823 0.033 0.000 1.015 77 V HN 0.618 nan 8.190 nan 0.000 0.432 78 S N 2.454 118.179 115.700 0.042 0.000 2.745 78 S HA 0.872 5.330 4.470 -0.019 0.000 0.306 78 S C -0.292 174.322 174.600 0.022 0.000 1.137 78 S CA -0.604 57.609 58.200 0.022 0.000 0.900 78 S CB 2.304 65.507 63.200 0.005 0.000 1.176 78 S HN 0.848 nan 8.310 nan 0.000 0.520 79 T N -1.507 113.059 114.554 0.019 0.000 2.934 79 T HA 0.520 4.858 4.350 -0.019 0.000 0.328 79 T C -0.608 174.115 174.700 0.038 0.000 1.068 79 T CA -0.645 61.477 62.100 0.036 0.000 1.018 79 T CB 0.698 69.585 68.868 0.032 0.000 1.009 79 T HN 0.798 nan 8.240 nan 0.000 0.471 80 V N 3.198 123.142 119.914 0.050 0.000 2.455 80 V HA 0.262 4.371 4.120 -0.019 0.000 0.273 80 V C 0.592 176.751 176.094 0.108 0.000 1.045 80 V CA -0.370 61.955 62.300 0.041 0.000 0.976 80 V CB 0.560 32.371 31.823 -0.020 0.000 0.993 80 V HN 0.978 nan 8.190 nan 0.000 0.475 81 E N 6.365 126.610 120.200 0.076 0.000 2.029 81 E HA 0.186 4.524 4.350 -0.019 0.000 0.276 81 E C -1.219 175.438 176.600 0.094 0.000 1.163 81 E CA -0.332 56.126 56.400 0.098 0.000 0.909 81 E CB 0.559 30.293 29.700 0.056 0.000 1.046 81 E HN 0.643 nan 8.360 nan 0.000 0.406 82 L N 4.175 125.501 121.223 0.171 0.000 2.265 82 L HA 0.307 4.635 4.340 -0.019 0.000 0.289 82 L C 1.357 178.310 176.870 0.138 0.000 1.033 82 L CA 0.325 55.218 54.840 0.087 0.000 0.814 82 L CB 1.671 43.669 42.059 -0.102 0.000 1.203 82 L HN 0.832 nan 8.230 nan 0.000 0.423 83 G N 2.537 111.379 108.800 0.070 0.000 4.608 83 G HA2 -0.457 3.491 3.960 -0.019 0.000 0.352 83 G HA3 -0.457 3.491 3.960 -0.019 0.000 0.352 83 G C 1.075 176.015 174.900 0.066 0.000 1.395 83 G CA 1.108 46.245 45.100 0.062 0.000 1.148 83 G HN 0.692 nan 8.290 nan 0.000 0.804 84 S N -0.149 115.604 115.700 0.089 0.000 2.648 84 S HA 0.322 4.781 4.470 -0.019 0.000 0.270 84 S C 0.452 175.085 174.600 0.055 0.000 1.080 84 S CA 0.951 59.187 58.200 0.060 0.000 1.159 84 S CB 0.227 63.452 63.200 0.043 0.000 1.091 84 S HN 0.810 nan 8.310 nan 0.000 0.605 85 K N 1.688 122.149 120.400 0.101 0.000 2.164 85 K HA 0.499 4.808 4.320 -0.019 0.000 0.258 85 K C -1.067 175.512 176.600 -0.035 0.000 0.951 85 K CA -0.836 55.444 56.287 -0.011 0.000 0.844 85 K CB 0.703 33.157 32.500 -0.076 0.000 1.099 85 K HN -0.028 nan 8.250 nan 0.000 0.435 86 N N 2.575 121.163 118.700 -0.187 0.000 2.420 86 N HA 0.244 4.973 4.740 -0.019 0.000 0.249 86 N C -1.206 174.144 175.510 -0.266 0.000 1.033 86 N CA -0.109 52.871 53.050 -0.116 0.000 0.944 86 N CB 0.340 38.796 38.487 -0.053 0.000 1.113 86 N HN 0.370 nan 8.380 nan 0.000 0.502 87 F N 1.050 120.998 119.950 -0.003 0.000 2.425 87 F HA 0.371 4.887 4.527 -0.020 0.000 0.331 87 F C 0.697 176.495 175.800 -0.003 0.000 1.085 87 F CA -0.919 57.080 58.000 -0.001 0.000 1.028 87 F CB 1.135 40.135 39.000 -0.001 0.000 1.177 87 F HN 0.199 nan 8.300 nan 0.000 0.487 88 N N 0.989 119.789 118.700 0.166 0.000 2.399 88 N HA 0.508 5.237 4.740 -0.019 0.000 0.295 88 N C -1.233 174.338 175.510 0.102 0.000 1.048 88 N CA -0.544 52.564 53.050 0.097 0.000 0.886 88 N CB 2.046 40.565 38.487 0.054 0.000 1.185 88 N HN 0.191 nan 8.380 nan 0.000 0.487 89 V N 2.337 122.297 119.914 0.077 0.000 2.347 89 V HA 0.397 4.506 4.120 -0.019 0.000 0.280 89 V C -0.210 175.939 176.094 0.091 0.000 1.021 89 V CA -0.737 61.617 62.300 0.089 0.000 0.847 89 V CB 1.208 33.067 31.823 0.059 0.000 0.990 89 V HN 0.478 nan 8.190 nan 0.000 0.444 90 L N 4.497 125.773 121.223 0.089 0.000 2.324 90 L HA 0.453 4.781 4.340 -0.019 0.000 0.274 90 L C 0.303 177.198 176.870 0.041 0.000 1.012 90 L CA -0.051 54.823 54.840 0.056 0.000 0.859 90 L CB 1.364 43.441 42.059 0.031 0.000 1.224 90 L HN 0.666 nan 8.230 nan 0.000 0.429 91 Q N 2.382 122.201 119.800 0.032 0.000 2.244 91 Q HA -0.024 4.305 4.340 -0.019 0.000 0.278 91 Q C 0.497 176.435 176.000 -0.102 0.000 1.093 91 Q CA 0.065 55.825 55.803 -0.072 0.000 0.916 91 Q CB 0.781 29.466 28.738 -0.089 0.000 1.159 91 Q HN 0.721 nan 8.270 nan 0.000 0.384 92 N N 1.014 119.629 118.700 -0.142 0.000 2.080 92 N HA -0.153 4.576 4.740 -0.019 0.000 0.189 92 N C 1.463 176.900 175.510 -0.123 0.000 1.036 92 N CA 1.554 54.532 53.050 -0.118 0.000 0.846 92 N CB -0.247 38.160 38.487 -0.133 0.000 1.015 92 N HN 0.468 nan 8.380 nan 0.000 0.423 93 T N -0.892 113.558 114.554 -0.174 0.000 3.139 93 T HA 0.028 4.367 4.350 -0.019 0.000 0.267 93 T C 1.331 175.962 174.700 -0.116 0.000 1.164 93 T CA 0.902 62.913 62.100 -0.149 0.000 1.075 93 T CB -0.315 68.439 68.868 -0.190 0.000 0.904 93 T HN 0.115 nan 8.240 nan 0.000 0.540 94 S N 0.271 115.909 115.700 -0.104 0.000 2.497 94 S HA 0.125 4.583 4.470 -0.019 0.000 0.221 94 S C 0.995 175.566 174.600 -0.048 0.000 1.037 94 S CA 0.257 58.416 58.200 -0.069 0.000 0.920 94 S CB 0.346 63.511 63.200 -0.057 0.000 0.800 94 S HN 0.819 nan 8.310 nan 0.000 0.505 95 T N 0.508 115.032 114.554 -0.049 0.000 2.856 95 T HA 0.185 4.523 4.350 -0.019 0.000 0.306 95 T C 0.750 175.429 174.700 -0.036 0.000 1.062 95 T CA -0.286 61.792 62.100 -0.037 0.000 1.083 95 T CB 0.823 69.670 68.868 -0.035 0.000 0.984 95 T HN 0.161 nan 8.240 nan 0.000 0.542 96 Q N 0.001 119.784 119.800 -0.028 0.000 2.297 96 Q HA -0.081 4.247 4.340 -0.019 0.000 0.204 96 Q C 1.919 177.902 176.000 -0.029 0.000 0.962 96 Q CA 1.243 57.030 55.803 -0.027 0.000 0.879 96 Q CB -0.000 28.725 28.738 -0.021 0.000 0.947 96 Q HN 0.882 nan 8.270 nan 0.000 0.462 97 E N -1.125 119.057 120.200 -0.029 0.000 2.051 97 E HA -0.050 4.289 4.350 -0.019 0.000 0.189 97 E C 1.457 178.035 176.600 -0.037 0.000 0.979 97 E CA 1.105 57.487 56.400 -0.030 0.000 0.803 97 E CB -0.055 29.629 29.700 -0.026 0.000 0.761 97 E HN 0.406 nan 8.360 nan 0.000 0.451 98 G N -0.208 108.566 108.800 -0.043 0.000 3.141 98 G HA2 -0.033 3.916 3.960 -0.019 0.000 0.218 98 G HA3 -0.033 3.916 3.960 -0.019 0.000 0.218 98 G C 1.194 176.059 174.900 -0.058 0.000 1.170 98 G CA -0.096 44.972 45.100 -0.053 0.000 0.769 98 G HN 0.054 nan 8.290 nan 0.000 0.546 99 S N 0.447 116.116 115.700 -0.052 0.000 2.370 99 S HA -0.063 4.396 4.470 -0.019 0.000 0.226 99 S C 0.996 175.565 174.600 -0.052 0.000 1.033 99 S CA 0.718 58.887 58.200 -0.051 0.000 1.011 99 S CB -0.025 63.150 63.200 -0.041 0.000 0.852 99 S HN 0.473 nan 8.310 nan 0.000 0.457 100 D N 0.978 121.345 120.400 -0.055 0.000 2.340 100 D HA 0.295 4.923 4.640 -0.019 0.000 0.251 100 D C -0.253 176.003 176.300 -0.073 0.000 1.080 100 D CA -0.129 53.828 54.000 -0.071 0.000 0.971 100 D CB 0.628 41.384 40.800 -0.074 0.000 1.137 100 D HN 0.076 nan 8.370 nan 0.000 0.475 101 N N 0.421 119.056 118.700 -0.109 0.000 2.725 101 N HA -0.001 4.728 4.740 -0.019 0.000 0.225 101 N C 0.056 175.420 175.510 -0.242 0.000 1.465 101 N CA 0.116 53.113 53.050 -0.088 0.000 0.830 101 N CB 0.921 39.424 38.487 0.027 0.000 1.460 101 N HN 0.364 nan 8.380 nan 0.000 0.538 102 T N -3.178 111.201 114.554 -0.292 0.000 3.086 102 T HA 0.010 4.348 4.350 -0.019 0.000 0.250 102 T C 1.447 176.053 174.700 -0.157 0.000 1.074 102 T CA 0.129 61.959 62.100 -0.451 0.000 0.988 102 T CB 0.097 68.744 68.868 -0.367 0.000 0.988 102 T HN 0.228 nan 8.240 nan 0.000 0.530 103 N N 1.689 120.354 118.700 -0.059 0.000 2.333 103 N HA 0.038 4.767 4.740 -0.019 0.000 0.178 103 N C 0.443 175.997 175.510 0.073 0.000 1.018 103 N CA 0.149 53.204 53.050 0.009 0.000 0.882 103 N CB -0.254 38.233 38.487 -0.000 0.000 0.984 103 N HN 0.395 nan 8.380 nan 0.000 0.434 104 L N 2.057 123.355 121.223 0.125 0.000 2.264 104 L HA 0.322 4.651 4.340 -0.019 0.000 0.289 104 L C 0.036 177.080 176.870 0.290 0.000 1.044 104 L CA -0.651 54.314 54.840 0.209 0.000 0.807 104 L CB 1.523 43.745 42.059 0.271 0.000 1.192 104 L HN 0.150 nan 8.230 nan 0.000 0.425 105 S N 3.494 119.306 115.700 0.187 0.000 2.566 105 S HA 0.749 5.208 4.470 -0.019 0.000 0.298 105 S C -0.824 173.777 174.600 0.001 0.000 1.083 105 S CA -0.893 57.352 58.200 0.075 0.000 0.978 105 S CB 2.314 65.539 63.200 0.041 0.000 1.073 105 S HN 0.465 nan 8.310 nan 0.000 0.491 106 L N 1.702 122.846 121.223 -0.131 0.000 2.322 106 L HA 0.629 4.958 4.340 -0.019 0.000 0.279 106 L C -1.304 175.482 176.870 -0.141 0.000 1.036 106 L CA -0.905 53.851 54.840 -0.141 0.000 0.807 106 L CB 1.252 43.158 42.059 -0.254 0.000 1.226 106 L HN 0.747 nan 8.230 nan 0.000 0.433 107 L N 5.573 126.719 121.223 -0.128 0.000 2.298 107 L HA 0.452 4.781 4.340 -0.019 0.000 0.284 107 L C -0.732 176.043 176.870 -0.158 0.000 1.013 107 L CA -0.731 54.039 54.840 -0.117 0.000 0.824 107 L CB 1.482 43.494 42.059 -0.077 0.000 1.221 107 L HN 0.515 nan 8.230 nan 0.000 0.418 108 I N 2.379 122.871 120.570 -0.132 0.000 2.331 108 I HA 0.493 4.651 4.170 -0.019 0.000 0.292 108 I C -2.437 173.653 176.117 -0.045 0.000 0.998 108 I CA -2.374 58.860 61.300 -0.110 0.000 1.267 108 I CB 0.718 38.681 38.000 -0.061 0.000 1.386 108 I HN 0.279 nan 8.210 nan 0.000 0.476 109 P HA 0.225 nan 4.420 nan 0.000 0.280 109 P C -0.165 177.153 177.300 0.029 0.000 1.386 109 P CA -0.274 62.833 63.100 0.011 0.000 0.899 109 P CB 0.705 32.423 31.700 0.029 0.000 1.098 114 K N 0.532 120.915 120.400 -0.027 0.000 2.487 114 K HA -0.012 4.297 4.320 -0.019 0.000 0.192 114 K C 1.219 177.795 176.600 -0.040 0.000 1.027 114 K CA 0.756 57.027 56.287 -0.027 0.000 1.054 114 K CB 0.292 32.771 32.500 -0.034 0.000 0.824 114 K HN 0.584 nan 8.250 nan 0.000 0.510 115 E N 0.648 120.820 120.200 -0.047 0.000 2.190 115 E HA -0.046 4.292 4.350 -0.019 0.000 0.191 115 E C 0.017 176.607 176.600 -0.017 0.000 0.978 115 E CA 0.709 57.085 56.400 -0.040 0.000 0.839 115 E CB 0.585 30.257 29.700 -0.046 0.000 0.787 115 E HN 0.191 nan 8.360 nan 0.000 0.473 116 T N -1.547 112.996 114.554 -0.017 0.000 2.908 116 T HA 0.600 4.938 4.350 -0.019 0.000 0.290 116 T C -0.502 174.187 174.700 -0.019 0.000 1.034 116 T CA -0.909 61.182 62.100 -0.016 0.000 1.010 116 T CB 1.817 70.674 68.868 -0.017 0.000 1.068 116 T HN -0.073 nan 8.240 nan 0.000 0.481 117 L N 1.702 122.910 121.223 -0.025 0.000 2.317 117 L HA 0.643 4.971 4.340 -0.019 0.000 0.281 117 L C 0.319 177.165 176.870 -0.040 0.000 1.024 117 L CA -0.638 54.182 54.840 -0.033 0.000 0.810 117 L CB 1.710 43.746 42.059 -0.039 0.000 1.240 117 L HN 0.678 nan 8.230 nan 0.000 0.427 118 K N 1.088 121.462 120.400 -0.044 0.000 2.313 118 K HA 0.723 5.031 4.320 -0.019 0.000 0.235 118 K C -1.260 175.301 176.600 -0.065 0.000 1.035 118 K CA -0.968 55.290 56.287 -0.048 0.000 0.868 118 K CB 2.131 34.608 32.500 -0.037 0.000 1.232 118 K HN 0.185 nan 8.250 nan 0.000 0.459 119 V N 1.488 121.359 119.914 -0.070 0.000 2.465 119 V HA 0.324 4.432 4.120 -0.019 0.000 0.279 119 V C 0.016 176.049 176.094 -0.101 0.000 1.045 119 V CA -1.070 61.173 62.300 -0.096 0.000 0.938 119 V CB 0.999 32.763 31.823 -0.098 0.000 0.986 119 V HN 0.847 nan 8.190 nan 0.000 0.467 120 A N 4.068 126.812 122.820 -0.128 0.000 2.491 120 A HA 0.512 4.821 4.320 -0.019 0.000 0.261 120 A C 0.741 178.250 177.584 -0.125 0.000 1.101 120 A CA 0.093 52.063 52.037 -0.113 0.000 0.772 120 A CB -0.241 18.683 19.000 -0.126 0.000 1.043 120 A HN 1.056 nan 8.150 nan 0.000 0.501 121 T N 0.185 114.689 114.554 -0.084 0.000 2.824 121 T HA 0.593 4.932 4.350 -0.019 0.000 0.280 121 T C 0.758 175.422 174.700 -0.061 0.000 0.995 121 T CA 0.030 62.084 62.100 -0.078 0.000 1.009 121 T CB 1.576 70.412 68.868 -0.053 0.000 0.955 121 T HN 1.128 nan 8.240 nan 0.000 0.452 122 S N 2.340 118.002 115.700 -0.063 0.000 3.186 122 S HA 0.416 4.874 4.470 -0.019 0.000 0.253 122 S C 0.271 174.854 174.600 -0.028 0.000 1.071 122 S CA -0.456 57.719 58.200 -0.041 0.000 0.796 122 S CB 0.186 63.357 63.200 -0.048 0.000 0.818 122 S HN 0.699 nan 8.310 nan 0.000 0.498 128 V N 3.792 123.412 119.914 -0.490 0.000 2.409 128 V HA 0.649 4.758 4.120 -0.019 0.000 0.291 128 V C -0.819 174.902 176.094 -0.622 0.000 1.020 128 V CA -0.395 61.656 62.300 -0.415 0.000 0.848 128 V CB 0.409 32.089 31.823 -0.240 0.000 0.990 128 V HN 0.790 nan 8.190 nan 0.000 0.430 129 Y N 2.875 123.045 120.300 -0.217 0.000 2.699 129 Y HA 0.701 5.249 4.550 -0.004 0.000 0.326 129 Y C -0.051 175.635 175.900 -0.358 0.000 1.141 129 Y CA -1.421 56.500 58.100 -0.298 0.000 1.246 129 Y CB 0.854 39.249 38.460 -0.107 0.000 1.426 129 Y HN 0.453 nan 8.280 nan 0.000 0.559 130 F N 0.886 120.951 119.950 0.192 0.000 2.384 130 F HA 0.233 4.746 4.527 -0.023 0.000 0.338 130 F C 0.974 176.802 175.800 0.046 0.000 1.103 130 F CA -0.255 57.801 58.000 0.093 0.000 1.157 130 F CB 0.658 39.686 39.000 0.048 0.000 1.167 130 F HN 0.487 nan 8.300 nan 0.000 0.529 131 D N 0.853 121.388 120.400 0.226 0.000 2.423 131 D HA 0.091 4.720 4.640 -0.019 0.000 0.208 131 D C 0.381 176.665 176.300 -0.026 0.000 1.068 131 D CA 0.510 54.570 54.000 0.101 0.000 0.860 131 D CB 0.757 41.633 40.800 0.127 0.000 0.992 131 D HN 0.399 nan 8.370 nan 0.000 0.504 132 R N 0.517 120.950 120.500 -0.112 0.000 2.563 132 R HA 0.336 4.664 4.340 -0.019 0.000 0.262 132 R C -2.011 173.951 176.300 -0.563 0.000 1.128 132 R CA -0.324 55.493 56.100 -0.471 0.000 0.969 132 R CB 2.068 31.916 30.300 -0.755 0.000 1.251 132 R HN -0.244 nan 8.270 nan 0.000 0.442 133 V N 4.069 123.563 119.914 -0.701 0.000 2.656 133 V HA 0.630 4.738 4.120 -0.019 0.000 0.307 133 V C -1.116 174.547 176.094 -0.718 0.000 1.051 133 V CA -0.743 61.221 62.300 -0.560 0.000 0.893 133 V CB 1.862 33.469 31.823 -0.360 0.000 0.999 133 V HN 0.536 nan 8.190 nan 0.000 0.426 134 F N 1.320 121.161 119.950 -0.181 0.000 2.496 134 F HA 0.511 5.030 4.527 -0.015 0.000 0.341 134 F C 0.512 176.269 175.800 -0.071 0.000 1.134 134 F CA -0.584 57.338 58.000 -0.130 0.000 0.968 134 F CB 2.173 41.091 39.000 -0.137 0.000 1.205 134 F HN 0.365 nan 8.300 nan 0.000 0.436 135 T N 5.078 119.709 114.554 0.129 0.000 2.910 135 T HA 0.475 4.813 4.350 -0.019 0.000 0.323 135 T C 0.035 174.792 174.700 0.094 0.000 1.091 135 T CA -0.277 61.869 62.100 0.077 0.000 0.960 135 T CB -0.237 68.651 68.868 0.033 0.000 1.024 135 T HN 0.156 nan 8.240 nan 0.000 0.509 136 I N 3.813 124.436 120.570 0.088 0.000 2.371 136 I HA 0.370 4.529 4.170 -0.019 0.000 0.290 136 I C 0.788 176.998 176.117 0.156 0.000 1.028 136 I CA 0.391 61.751 61.300 0.100 0.000 1.345 136 I CB 0.815 38.823 38.000 0.012 0.000 1.407 136 I HN 0.669 nan 8.210 nan 0.000 0.501 137 S N 3.304 119.139 115.700 0.226 0.000 2.685 137 S HA 0.560 5.018 4.470 -0.019 0.000 0.282 137 S C -0.591 174.124 174.600 0.191 0.000 1.159 137 S CA -1.000 57.325 58.200 0.208 0.000 0.833 137 S CB 1.375 64.636 63.200 0.103 0.000 1.151 137 S HN 0.515 nan 8.310 nan 0.000 0.485 138 E N 2.566 122.803 120.200 0.063 0.000 2.282 138 E HA 0.363 4.702 4.350 -0.019 0.000 0.247 138 E C -0.038 176.512 176.600 -0.084 0.000 1.113 138 E CA -0.073 56.261 56.400 -0.110 0.000 1.095 138 E CB 0.016 29.644 29.700 -0.121 0.000 1.328 138 E HN 0.868 nan 8.360 nan 0.000 0.463 139 T N 0.000 114.511 114.554 -0.072 0.000 3.816 139 T HA 0.000 4.339 4.350 -0.019 0.000 0.228 139 T CA 0.000 62.070 62.100 -0.049 0.000 1.349 139 T CB 0.000 68.826 68.868 -0.071 0.000 0.612 139 T HN 0.000 nan 8.240 nan 0.000 0.658