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 3lo3_1_M DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.613 174.600 0.022 0.000 1.055 -1 S CA 0.000 58.212 58.200 0.019 0.000 1.107 -1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 0 N N 0.462 119.177 118.700 0.025 0.000 2.518 0 N HA 0.671 5.411 4.740 0.000 0.000 0.284 0 N C -0.436 175.096 175.510 0.036 0.000 1.230 0 N CA -0.916 52.150 53.050 0.027 0.000 0.941 0 N CB 1.293 39.794 38.487 0.024 0.000 1.219 0 N HN 0.648 nan 8.380 nan 0.000 0.560 1 A N 0.401 123.243 122.820 0.038 0.000 3.260 1 A HA 0.262 4.582 4.320 0.000 0.000 0.268 1 A C 0.030 177.644 177.584 0.051 0.000 1.491 1 A CA -0.605 51.462 52.037 0.050 0.000 1.181 1 A CB -1.437 17.589 19.000 0.044 0.000 1.137 1 A HN 0.620 nan 8.150 nan 0.000 0.642 2 T N 1.768 116.349 114.554 0.045 0.000 2.903 2 T HA 0.281 4.631 4.350 0.000 0.000 0.299 2 T C 0.699 175.374 174.700 -0.042 0.000 1.041 2 T CA 1.205 63.292 62.100 -0.022 0.000 1.138 2 T CB 0.343 69.213 68.868 0.002 0.000 1.040 2 T HN 0.853 nan 8.240 nan 0.000 0.524 3 A N 2.937 125.639 122.820 -0.197 0.000 2.344 3 A HA 0.855 5.175 4.320 0.000 0.000 0.307 3 A C -1.455 175.853 177.584 -0.460 0.000 1.151 3 A CA -0.817 51.155 52.037 -0.109 0.000 0.842 3 A CB 1.195 20.210 19.000 0.025 0.000 1.350 3 A HN 0.794 nan 8.150 nan 0.000 0.459 4 Y N -1.084 119.308 120.300 0.154 0.000 2.504 4 Y HA 0.564 5.115 4.550 0.000 0.000 0.344 4 Y C -0.394 175.601 175.900 0.158 0.000 1.023 4 Y CA -0.431 57.761 58.100 0.153 0.000 1.020 4 Y CB 2.050 40.551 38.460 0.069 0.000 1.282 4 Y HN 0.490 nan 8.280 nan 0.000 0.454 5 I N 4.589 125.348 120.570 0.315 0.000 2.406 5 I HA 0.454 4.624 4.170 0.000 0.000 0.290 5 I C -0.773 175.437 176.117 0.155 0.000 0.999 5 I CA -0.620 60.826 61.300 0.244 0.000 1.124 5 I CB 1.483 39.680 38.000 0.328 0.000 1.289 5 I HN 0.463 nan 8.210 nan 0.000 0.441 6 I N 6.808 127.433 120.570 0.091 0.000 2.404 6 I HA 0.435 4.605 4.170 0.000 0.000 0.293 6 I C -0.464 175.592 176.117 -0.102 0.000 0.992 6 I CA -0.852 60.457 61.300 0.014 0.000 1.149 6 I CB 2.167 40.189 38.000 0.038 0.000 1.315 6 I HN 0.287 nan 8.210 nan 0.000 0.446 7 V N 4.857 124.654 119.914 -0.194 0.000 2.735 7 V HA 0.924 5.044 4.120 0.000 0.000 0.310 7 V C -0.345 175.661 176.094 -0.145 0.000 1.061 7 V CA -0.149 61.922 62.300 -0.382 0.000 0.913 7 V CB 1.791 33.104 31.823 -0.850 0.000 1.005 7 V HN 0.791 nan 8.190 nan 0.000 0.428 8 G N 6.530 115.263 108.800 -0.112 0.000 2.461 8 G HA2 0.733 4.693 3.960 0.000 0.000 0.323 8 G HA3 0.733 4.693 3.960 0.000 0.000 0.323 8 G C -1.153 173.425 174.900 -0.536 0.000 1.229 8 G CA -0.556 44.536 45.100 -0.014 0.000 0.941 8 G HN 1.404 nan 8.290 nan 0.000 0.477 9 L N -0.594 120.382 121.223 -0.412 0.000 2.518 9 L HA 0.862 5.202 4.340 0.000 0.000 0.257 9 L C -0.957 175.873 176.870 -0.066 0.000 0.980 9 L CA -1.011 53.604 54.840 -0.374 0.000 0.837 9 L CB 0.933 42.926 42.059 -0.110 0.000 1.410 9 L HN 0.371 nan 8.230 nan 0.000 0.410 10 T N 1.585 116.158 114.554 0.031 0.000 2.890 10 T HA 0.614 4.965 4.350 0.000 0.000 0.295 10 T C -2.697 172.048 174.700 0.074 0.000 0.993 10 T CA -0.914 61.261 62.100 0.124 0.000 0.979 10 T CB 1.771 70.761 68.868 0.203 0.000 0.967 10 T HN 0.489 nan 8.240 nan 0.000 0.441 11 P HA 0.277 nan 4.420 nan 0.000 0.268 11 P C 0.279 177.607 177.300 0.047 0.000 1.205 11 P CA -0.258 62.876 63.100 0.057 0.000 0.771 11 P CB 1.159 32.894 31.700 0.058 0.000 0.858 12 K N 0.652 121.074 120.400 0.037 0.000 3.959 12 K HA 0.139 4.460 4.320 0.000 0.000 0.251 12 K C -0.016 176.599 176.600 0.026 0.000 1.293 12 K CA -0.303 56.000 56.287 0.028 0.000 1.563 12 K CB -0.350 32.161 32.500 0.019 0.000 2.393 12 K HN 0.347 nan 8.250 nan 0.000 0.488 13 D N 1.210 121.623 120.400 0.021 0.000 2.346 13 D HA 0.144 4.785 4.640 0.000 0.000 0.260 13 D C 0.462 176.781 176.300 0.031 0.000 1.252 13 D CA 0.037 54.050 54.000 0.021 0.000 0.895 13 D CB 1.547 42.356 40.800 0.014 0.000 1.097 13 D HN 0.424 nan 8.370 nan 0.000 0.489 14 A N 4.148 126.987 122.820 0.032 0.000 2.015 14 A HA -0.158 4.162 4.320 0.000 0.000 0.219 14 A C 1.929 179.538 177.584 0.042 0.000 1.163 14 A CA 1.322 53.382 52.037 0.039 0.000 0.646 14 A CB -0.248 18.772 19.000 0.033 0.000 0.806 14 A HN 0.708 nan 8.150 nan 0.000 0.448 15 E N -0.356 119.865 120.200 0.035 0.000 2.051 15 E HA -0.117 4.233 4.350 0.000 0.000 0.189 15 E C 1.810 178.437 176.600 0.046 0.000 0.979 15 E CA 0.779 57.201 56.400 0.036 0.000 0.803 15 E CB 0.043 29.759 29.700 0.026 0.000 0.761 15 E HN 0.263 nan 8.360 nan 0.000 0.451 16 K N 0.805 121.230 120.400 0.041 0.000 2.063 16 K HA -0.160 4.160 4.320 0.000 0.000 0.208 16 K C 2.211 178.867 176.600 0.092 0.000 1.048 16 K CA 0.754 57.071 56.287 0.049 0.000 0.928 16 K CB -0.663 31.851 32.500 0.022 0.000 0.713 16 K HN 0.275 nan 8.250 nan 0.000 0.442 17 L N 1.387 122.666 121.223 0.092 0.000 1.989 17 L HA -0.277 4.063 4.340 0.000 0.000 0.211 17 L C 2.872 179.845 176.870 0.172 0.000 1.071 17 L CA 1.736 56.663 54.840 0.145 0.000 0.749 17 L CB -0.409 41.715 42.059 0.108 0.000 0.890 17 L HN 0.391 nan 8.230 nan 0.000 0.431 18 Q N -0.372 119.493 119.800 0.108 0.000 2.030 18 Q HA -0.309 4.031 4.340 0.000 0.000 0.204 18 Q C 2.062 178.112 176.000 0.084 0.000 0.986 18 Q CA 2.110 57.963 55.803 0.083 0.000 0.843 18 Q CB -0.190 28.581 28.738 0.056 0.000 0.904 18 Q HN 0.575 nan 8.270 nan 0.000 0.420 19 Q N -0.664 119.188 119.800 0.088 0.000 2.029 19 Q HA -0.259 4.081 4.340 0.000 0.000 0.209 19 Q C 2.003 178.073 176.000 0.117 0.000 0.999 19 Q CA 2.205 58.058 55.803 0.083 0.000 0.857 19 Q CB -0.460 28.323 28.738 0.075 0.000 0.926 19 Q HN 0.521 nan 8.270 nan 0.000 0.415 20 Y N 0.497 120.816 120.300 0.031 0.000 2.081 20 Y HA -0.238 4.312 4.550 0.000 0.000 0.280 20 Y C 2.171 178.120 175.900 0.082 0.000 1.163 20 Y CA 1.959 60.087 58.100 0.048 0.000 1.135 20 Y CB -0.922 37.571 38.460 0.055 0.000 0.970 20 Y HN 0.126 nan 8.280 nan 0.000 0.498 21 G N -0.488 108.309 108.800 -0.006 0.000 2.462 21 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 21 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 21 G C 1.728 176.576 174.900 -0.086 0.000 1.121 21 G CA 0.960 46.002 45.100 -0.097 0.000 0.758 21 G HN 0.661 nan 8.290 nan 0.000 0.559 22 A N 0.135 122.935 122.820 -0.033 0.000 2.067 22 A HA 0.148 4.468 4.320 0.000 0.000 0.217 22 A C 2.428 179.999 177.584 -0.021 0.000 1.156 22 A CA 0.817 52.844 52.037 -0.016 0.000 0.683 22 A CB -0.097 18.908 19.000 0.007 0.000 0.808 22 A HN 0.237 nan 8.150 nan 0.000 0.455 23 R N -0.478 119.998 120.500 -0.039 0.000 2.223 23 R HA 0.058 4.398 4.340 0.000 0.000 0.198 23 R C 1.907 178.212 176.300 0.009 0.000 0.984 23 R CA 1.098 57.193 56.100 -0.009 0.000 1.018 23 R CB -0.679 29.627 30.300 0.010 0.000 0.945 23 R HN 0.435 nan 8.270 nan 0.000 0.479 24 V N 1.571 121.452 119.914 -0.056 0.000 2.287 24 V HA -0.233 3.888 4.120 0.000 0.000 0.248 24 V C 2.654 178.819 176.094 0.119 0.000 1.053 24 V CA 1.997 64.328 62.300 0.052 0.000 1.027 24 V CB -1.070 30.721 31.823 -0.054 0.000 0.646 24 V HN 0.246 nan 8.190 nan 0.000 0.447 25 A N 1.299 124.143 122.820 0.041 0.000 1.892 25 A HA -0.292 4.029 4.320 0.000 0.000 0.218 25 A C 2.601 180.227 177.584 0.069 0.000 1.188 25 A CA 2.921 54.976 52.037 0.030 0.000 0.631 25 A CB -1.068 17.931 19.000 -0.001 0.000 0.822 25 A HN 0.748 nan 8.150 nan 0.000 0.447 26 S N -0.147 115.600 115.700 0.079 0.000 2.400 26 S HA -0.203 4.268 4.470 0.000 0.000 0.232 26 S C 1.931 176.629 174.600 0.163 0.000 1.025 26 S CA 2.187 60.442 58.200 0.092 0.000 0.993 26 S CB -1.483 61.760 63.200 0.072 0.000 0.808 26 S HN 0.889 nan 8.310 nan 0.000 0.478 27 T N 0.208 114.910 114.554 0.247 0.000 2.951 27 T HA 0.177 4.527 4.350 0.000 0.000 0.268 27 T C 1.791 176.831 174.700 0.566 0.000 1.073 27 T CA 0.870 63.215 62.100 0.408 0.000 1.134 27 T CB -0.599 68.567 68.868 0.498 0.000 0.884 27 T HN 0.401 nan 8.240 nan 0.000 0.479 28 L N 0.786 122.223 121.223 0.357 0.000 2.068 28 L HA 0.182 4.522 4.340 0.000 0.000 0.204 28 L C 3.358 180.326 176.870 0.164 0.000 1.076 28 L CA 0.889 55.819 54.840 0.150 0.000 0.753 28 L CB -0.895 41.080 42.059 -0.140 0.000 0.910 28 L HN 0.336 nan 8.230 nan 0.000 0.439 29 A N 0.615 123.495 122.820 0.101 0.000 1.896 29 A HA -0.357 3.963 4.320 0.000 0.000 0.220 29 A C 2.330 179.954 177.584 0.066 0.000 1.206 29 A CA 2.545 54.615 52.037 0.055 0.000 0.647 29 A CB -0.741 18.283 19.000 0.039 0.000 0.828 29 A HN 0.372 nan 8.150 nan 0.000 0.455 30 K N -2.279 118.175 120.400 0.089 0.000 2.286 30 K HA -0.182 4.138 4.320 0.000 0.000 0.203 30 K C 0.477 176.922 176.600 -0.259 0.000 1.045 30 K CA 1.709 57.948 56.287 -0.080 0.000 0.935 30 K CB -0.194 32.249 32.500 -0.095 0.000 0.737 30 K HN 0.676 nan 8.250 nan 0.000 0.460 31 Y N -1.247 119.152 120.300 0.165 0.000 2.588 31 Y HA 0.227 4.777 4.550 0.000 0.000 0.247 31 Y C 0.493 176.491 175.900 0.163 0.000 1.157 31 Y CA -0.294 57.927 58.100 0.202 0.000 1.215 31 Y CB 1.123 39.785 38.460 0.338 0.000 1.245 31 Y HN -0.104 nan 8.280 nan 0.000 0.534 32 S N 0.348 116.139 115.700 0.153 0.000 3.586 32 S HA -0.160 4.310 4.470 0.000 0.000 0.309 32 S C 0.872 175.417 174.600 -0.091 0.000 1.195 32 S CA 0.344 58.565 58.200 0.034 0.000 0.895 32 S CB -1.308 61.921 63.200 0.048 0.000 0.983 32 S HN 0.792 nan 8.310 nan 0.000 0.563 33 G N 0.138 108.829 108.800 -0.182 0.000 2.634 33 G HA2 0.532 4.492 3.960 0.000 0.000 0.255 33 G HA3 0.532 4.492 3.960 0.000 0.000 0.255 33 G C -0.417 174.141 174.900 -0.571 0.000 1.205 33 G CA -0.086 44.554 45.100 -0.767 0.000 0.884 33 G HN 0.455 nan 8.290 nan 0.000 0.549 34 E N -1.157 118.626 120.200 -0.696 0.000 2.378 34 E HA 0.217 4.567 4.350 0.000 0.000 0.283 34 E C -1.371 175.008 176.600 -0.369 0.000 0.979 34 E CA -0.668 55.491 56.400 -0.402 0.000 0.795 34 E CB 2.729 32.255 29.700 -0.289 0.000 1.221 34 E HN 0.244 nan 8.360 nan 0.000 0.428 35 V N 4.743 124.514 119.914 -0.238 0.000 2.387 35 V HA 0.029 4.150 4.120 0.000 0.000 0.260 35 V C 1.053 177.077 176.094 -0.116 0.000 1.054 35 V CA 0.293 62.491 62.300 -0.169 0.000 0.967 35 V CB 0.731 32.486 31.823 -0.114 0.000 1.036 35 V HN 0.701 nan 8.190 nan 0.000 0.481 36 L N 6.374 127.540 121.223 -0.094 0.000 2.131 36 L HA 0.150 4.490 4.340 0.000 0.000 0.206 36 L C 0.445 177.293 176.870 -0.035 0.000 1.087 36 L CA 1.515 56.327 54.840 -0.047 0.000 0.767 36 L CB 0.500 42.565 42.059 0.010 0.000 0.917 36 L HN 0.511 nan 8.230 nan 0.000 0.441 37 V N -0.993 118.900 119.914 -0.036 0.000 2.924 37 V HA 0.376 4.496 4.120 0.000 0.000 0.300 37 V C -0.770 175.308 176.094 -0.027 0.000 1.227 37 V CA -1.186 61.096 62.300 -0.030 0.000 0.954 37 V CB 1.908 33.713 31.823 -0.030 0.000 1.055 37 V HN -0.064 nan 8.190 nan 0.000 0.429 38 K N 1.777 122.165 120.400 -0.021 0.000 2.422 38 K HA 0.887 5.207 4.320 0.000 0.000 0.251 38 K C -0.233 176.364 176.600 -0.005 0.000 0.933 38 K CA -0.581 55.700 56.287 -0.010 0.000 0.798 38 K CB 2.654 35.152 32.500 -0.003 0.000 1.238 38 K HN 1.173 nan 8.250 nan 0.000 0.428 39 G N 0.487 109.289 108.800 0.003 0.000 2.361 39 G HA2 0.080 4.040 3.960 0.000 0.000 0.299 39 G HA3 0.080 4.040 3.960 0.000 0.000 0.299 39 G C -1.266 173.645 174.900 0.018 0.000 1.544 39 G CA -0.782 44.322 45.100 0.007 0.000 0.860 39 G HN 0.368 nan 8.290 nan 0.000 0.610 40 S N -1.018 114.697 115.700 0.025 0.000 2.576 40 S HA 0.452 4.922 4.470 0.000 0.000 0.276 40 S C 0.628 175.244 174.600 0.027 0.000 1.339 40 S CA -0.362 57.862 58.200 0.040 0.000 1.039 40 S CB 1.306 64.529 63.200 0.038 0.000 0.902 40 S HN 0.729 nan 8.310 nan 0.000 0.516 41 V N 3.089 123.032 119.914 0.048 0.000 2.465 41 V HA 0.312 4.432 4.120 0.000 0.000 0.279 41 V C 0.328 176.437 176.094 0.025 0.000 1.045 41 V CA -0.375 61.936 62.300 0.019 0.000 0.938 41 V CB 1.310 33.164 31.823 0.052 0.000 0.986 41 V HN 0.839 nan 8.190 nan 0.000 0.467 42 E N 3.617 123.816 120.200 -0.003 0.000 2.145 42 E HA 0.363 4.714 4.350 0.000 0.000 0.270 42 E C -0.704 175.893 176.600 -0.005 0.000 0.906 42 E CA -0.829 55.574 56.400 0.005 0.000 0.761 42 E CB 1.395 31.095 29.700 0.001 0.000 1.116 42 E HN 0.650 nan 8.360 nan 0.000 0.408 43 Q N 4.164 123.973 119.800 0.015 0.000 2.293 43 Q HA 0.140 4.480 4.340 0.000 0.000 0.263 43 Q C 0.293 176.304 176.000 0.019 0.000 1.002 43 Q CA 0.246 56.057 55.803 0.014 0.000 0.910 43 Q CB 1.062 29.824 28.738 0.040 0.000 1.185 43 Q HN 0.781 nan 8.270 nan 0.000 0.401 44 L N 2.333 123.570 121.223 0.022 0.000 2.168 44 L HA 0.169 4.509 4.340 0.000 0.000 0.203 44 L C 0.780 177.722 176.870 0.120 0.000 1.078 44 L CA 0.404 55.274 54.840 0.050 0.000 0.780 44 L CB 0.106 42.186 42.059 0.035 0.000 0.939 44 L HN 0.675 nan 8.230 nan 0.000 0.451 45 H N -0.821 118.246 119.070 -0.006 0.000 3.038 45 H HA 0.380 4.936 4.556 0.000 0.000 0.362 45 H C -0.293 175.047 175.328 0.021 0.000 1.167 45 H CA 0.320 56.371 56.048 0.005 0.000 1.197 45 H CB 2.055 31.816 29.762 -0.002 0.000 1.840 45 H HN 0.204 nan 8.280 nan 0.000 0.540 46 G N 2.854 111.239 108.800 -0.692 0.000 2.877 46 G HA2 -0.243 3.718 3.960 0.000 0.000 0.279 46 G HA3 -0.243 3.718 3.960 0.000 0.000 0.279 46 G C -1.089 173.725 174.900 -0.144 0.000 1.431 46 G CA -0.195 44.624 45.100 -0.469 0.000 0.883 46 G HN 0.674 nan 8.290 nan 0.000 0.547 47 K N -0.675 119.679 120.400 -0.077 0.000 2.201 47 K HA 0.633 4.954 4.320 0.000 0.000 0.278 47 K C -0.616 176.034 176.600 0.083 0.000 1.027 47 K CA -0.394 55.890 56.287 -0.006 0.000 0.909 47 K CB 1.317 33.796 32.500 -0.034 0.000 1.062 47 K HN 0.504 nan 8.250 nan 0.000 0.465 48 F N 1.461 121.375 119.950 -0.059 0.000 2.547 48 F HA 0.196 4.723 4.527 0.000 0.000 0.316 48 F C 0.930 176.680 175.800 -0.084 0.000 1.121 48 F CA -0.682 57.288 58.000 -0.049 0.000 0.911 48 F CB 1.886 40.879 39.000 -0.011 0.000 1.179 48 F HN 0.658 nan 8.300 nan 0.000 0.443 49 E N 2.426 122.039 120.200 -0.979 0.000 2.347 49 E HA -0.044 4.306 4.350 0.000 0.000 0.196 49 E C -0.118 175.990 176.600 -0.821 0.000 1.008 49 E CA 0.662 56.558 56.400 -0.840 0.000 0.852 49 E CB 0.147 29.281 29.700 -0.944 0.000 0.783 49 E HN 0.519 nan 8.360 nan 0.000 0.505 50 H N -1.182 117.512 119.070 -0.626 0.000 2.710 50 H HA 0.258 4.814 4.556 0.000 0.000 0.361 50 H C 0.592 176.010 175.328 0.151 0.000 1.175 50 H CA -0.630 55.322 56.048 -0.161 0.000 1.206 50 H CB 1.499 31.192 29.762 -0.115 0.000 1.750 50 H HN -0.089 nan 8.280 nan 0.000 0.553 51 K N 0.067 120.628 120.400 0.269 0.000 2.314 51 K HA 0.305 4.625 4.320 0.000 0.000 0.198 51 K C 0.597 177.320 176.600 0.204 0.000 1.045 51 K CA 0.283 56.690 56.287 0.200 0.000 0.988 51 K CB 0.784 33.360 32.500 0.126 0.000 0.783 51 K HN 0.497 nan 8.250 nan 0.000 0.484 52 A N 0.769 123.731 122.820 0.236 0.000 2.583 52 A HA 0.607 4.927 4.320 0.000 0.000 0.289 52 A C -1.411 176.262 177.584 0.148 0.000 1.151 52 A CA -0.726 51.401 52.037 0.150 0.000 0.695 52 A CB 1.638 20.694 19.000 0.092 0.000 1.290 52 A HN -0.005 nan 8.150 nan 0.000 0.419 53 Q N -0.301 119.536 119.800 0.062 0.000 2.379 53 Q HA 0.603 4.943 4.340 0.000 0.000 0.278 53 Q C -1.711 174.285 176.000 -0.008 0.000 1.068 53 Q CA -0.660 55.156 55.803 0.023 0.000 0.816 53 Q CB 2.519 31.241 28.738 -0.027 0.000 1.387 53 Q HN 0.583 nan 8.270 nan 0.000 0.413 54 V N 2.502 122.397 119.914 -0.032 0.000 2.709 54 V HA 0.592 4.713 4.120 0.000 0.000 0.308 54 V C -0.540 175.529 176.094 -0.041 0.000 1.062 54 V CA -0.657 61.623 62.300 -0.034 0.000 0.901 54 V CB 2.216 34.025 31.823 -0.024 0.000 1.003 54 V HN 0.616 nan 8.190 nan 0.000 0.425 55 I N 4.918 125.473 120.570 -0.025 0.000 2.406 55 I HA 0.473 4.644 4.170 0.000 0.000 0.290 55 I C -1.211 174.900 176.117 -0.010 0.000 0.999 55 I CA -0.719 60.587 61.300 0.010 0.000 1.124 55 I CB 1.777 39.796 38.000 0.032 0.000 1.289 55 I HN 0.251 nan 8.210 nan 0.000 0.441 56 L N 5.724 126.943 121.223 -0.005 0.000 2.317 56 L HA 0.475 4.816 4.340 0.000 0.000 0.281 56 L C -0.063 176.669 176.870 -0.231 0.000 1.024 56 L CA -0.469 54.258 54.840 -0.189 0.000 0.810 56 L CB 1.398 43.334 42.059 -0.205 0.000 1.240 56 L HN 0.589 nan 8.230 nan 0.000 0.427 57 E N 2.494 122.366 120.200 -0.546 0.000 2.187 57 E HA 0.597 4.947 4.350 0.000 0.000 0.268 57 E C -1.662 174.415 176.600 -0.872 0.000 0.896 57 E CA -0.393 55.647 56.400 -0.599 0.000 0.766 57 E CB 1.037 30.523 29.700 -0.356 0.000 1.142 57 E HN 0.354 nan 8.360 nan 0.000 0.408 58 F N 3.771 123.487 119.950 -0.389 0.000 2.577 58 F HA 0.386 4.913 4.527 0.000 0.000 0.318 58 F C -1.520 174.156 175.800 -0.207 0.000 1.065 58 F CA -1.947 55.913 58.000 -0.233 0.000 0.929 58 F CB 1.906 40.811 39.000 -0.158 0.000 1.237 58 F HN 0.386 nan 8.300 nan 0.000 0.468 59 P HA -0.027 nan 4.420 nan 0.000 0.229 59 P C -0.113 177.216 177.300 0.049 0.000 1.160 59 P CA 0.881 64.000 63.100 0.032 0.000 0.777 59 P CB 0.436 32.165 31.700 0.048 0.000 0.814 60 S N -2.356 113.393 115.700 0.082 0.000 2.615 60 S HA 0.389 4.859 4.470 0.000 0.000 0.269 60 S C 0.802 175.436 174.600 0.057 0.000 1.161 60 S CA -0.920 57.318 58.200 0.063 0.000 0.817 60 S CB 1.974 65.216 63.200 0.069 0.000 1.131 60 S HN -0.155 nan 8.310 nan 0.000 0.467 61 R N 0.530 121.055 120.500 0.041 0.000 2.092 61 R HA -0.015 4.325 4.340 0.000 0.000 0.231 61 R C 1.845 178.171 176.300 0.043 0.000 1.119 61 R CA 1.691 57.808 56.100 0.029 0.000 0.970 61 R CB -0.469 29.844 30.300 0.022 0.000 0.864 61 R HN 0.870 nan 8.270 nan 0.000 0.440 62 E N 0.300 120.537 120.200 0.063 0.000 2.049 62 E HA -0.221 4.129 4.350 0.000 0.000 0.198 62 E C 1.560 178.239 176.600 0.132 0.000 1.007 62 E CA 1.803 58.269 56.400 0.109 0.000 0.809 62 E CB -0.017 29.744 29.700 0.101 0.000 0.749 62 E HN 0.396 nan 8.360 nan 0.000 0.450 63 D N -0.006 120.464 120.400 0.117 0.000 2.104 63 D HA -0.181 4.460 4.640 0.000 0.000 0.194 63 D C 1.878 178.089 176.300 -0.149 0.000 0.994 63 D CA 1.306 55.400 54.000 0.157 0.000 0.830 63 D CB -0.322 40.634 40.800 0.260 0.000 0.959 63 D HN 0.194 nan 8.370 nan 0.000 0.452 64 A N 0.548 123.094 122.820 -0.457 0.000 1.873 64 A HA -0.255 4.065 4.320 0.000 0.000 0.218 64 A C 2.245 179.591 177.584 -0.398 0.000 1.193 64 A CA 1.661 53.012 52.037 -1.143 0.000 0.629 64 A CB -1.213 17.332 19.000 -0.758 0.000 0.826 64 A HN 0.329 nan 8.150 nan 0.000 0.447 65 Y N 1.495 121.669 120.300 -0.211 0.000 2.089 65 Y HA -0.249 4.302 4.550 0.000 0.000 0.282 65 Y C 2.346 178.249 175.900 0.004 0.000 1.139 65 Y CA 2.215 60.293 58.100 -0.037 0.000 1.123 65 Y CB -0.410 38.063 38.460 0.022 0.000 0.980 65 Y HN 0.349 nan 8.280 nan 0.000 0.493 66 N N -0.209 118.480 118.700 -0.018 0.000 2.094 66 N HA -0.280 4.460 4.740 0.000 0.000 0.191 66 N C 1.622 176.798 175.510 -0.556 0.000 1.023 66 N CA 1.747 54.711 53.050 -0.144 0.000 0.857 66 N CB -1.319 37.229 38.487 0.101 0.000 1.013 66 N HN 0.683 nan 8.380 nan 0.000 0.426 67 W N 1.375 122.086 121.300 -0.982 0.000 2.318 67 W HA -0.263 4.397 4.660 0.000 0.000 0.313 67 W C 2.371 178.546 176.519 -0.575 0.000 1.221 67 W CA 1.447 58.117 57.345 -1.126 0.000 1.266 67 W CB -0.995 28.050 29.460 -0.691 0.000 1.150 67 W HN 0.152 nan 8.180 nan 0.000 0.496 68 Y N 0.074 119.861 120.300 -0.855 0.000 2.242 68 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 68 Y C 2.100 177.515 175.900 -0.809 0.000 1.137 68 Y CA 2.589 60.013 58.100 -1.127 0.000 1.181 68 Y CB -0.805 37.201 38.460 -0.756 0.000 0.989 68 Y HN 0.062 nan 8.280 nan 0.000 0.527 69 H N -0.542 118.276 119.070 -0.420 0.000 2.539 69 H HA 0.159 4.715 4.556 0.000 0.000 0.267 69 H C 0.851 176.013 175.328 -0.278 0.000 0.982 69 H CA 0.243 56.085 56.048 -0.344 0.000 1.146 69 H CB -0.158 29.386 29.762 -0.364 0.000 1.382 69 H HN 0.133 nan 8.280 nan 0.000 0.577 70 S N 0.944 116.495 115.700 -0.248 0.000 2.560 70 S HA -0.089 4.381 4.470 0.000 0.000 0.284 70 S C 1.462 176.014 174.600 -0.081 0.000 1.327 70 S CA -0.255 57.901 58.200 -0.075 0.000 1.055 70 S CB 1.072 64.292 63.200 0.034 0.000 0.868 70 S HN 0.693 nan 8.310 nan 0.000 0.506 71 E N 1.986 122.175 120.200 -0.019 0.000 2.204 71 E HA -0.246 4.104 4.350 0.000 0.000 0.195 71 E C 1.361 177.925 176.600 -0.059 0.000 0.990 71 E CA 1.401 57.772 56.400 -0.049 0.000 0.821 71 E CB -0.374 29.314 29.700 -0.020 0.000 0.750 71 E HN 0.913 nan 8.360 nan 0.000 0.477 72 E N 0.458 120.658 120.200 -0.000 0.000 2.072 72 E HA -0.222 4.128 4.350 0.000 0.000 0.191 72 E C 1.955 178.549 176.600 -0.009 0.000 0.985 72 E CA 1.226 57.641 56.400 0.025 0.000 0.801 72 E CB -0.480 29.286 29.700 0.110 0.000 0.750 72 E HN 0.339 nan 8.360 nan 0.000 0.452 73 Y N 2.448 122.618 120.300 -0.216 0.000 2.109 73 Y HA -0.161 4.389 4.550 0.000 0.000 0.285 73 Y C 2.430 178.106 175.900 -0.374 0.000 1.131 73 Y CA 1.579 59.452 58.100 -0.379 0.000 1.121 73 Y CB -0.260 37.651 38.460 -0.916 0.000 0.987 73 Y HN -0.108 nan 8.280 nan 0.000 0.495 74 Q N 0.188 119.658 119.800 -0.550 0.000 2.217 74 Q HA -0.245 4.095 4.340 0.000 0.000 0.209 74 Q C 2.368 178.123 176.000 -0.408 0.000 0.988 74 Q CA 1.577 57.050 55.803 -0.550 0.000 0.878 74 Q CB -0.812 27.727 28.738 -0.333 0.000 0.909 74 Q HN 0.633 nan 8.270 nan 0.000 0.424 75 A N 0.427 123.081 122.820 -0.277 0.000 2.121 75 A HA -0.074 4.246 4.320 0.000 0.000 0.218 75 A C 2.006 179.477 177.584 -0.188 0.000 1.154 75 A CA 0.725 52.653 52.037 -0.182 0.000 0.679 75 A CB -0.362 18.575 19.000 -0.106 0.000 0.795 75 A HN 0.309 nan 8.150 nan 0.000 0.458 76 L N -1.070 119.985 121.223 -0.280 0.000 2.416 76 L HA 0.086 4.426 4.340 0.000 0.000 0.216 76 L C 2.111 178.827 176.870 -0.257 0.000 1.098 76 L CA 0.170 54.901 54.840 -0.180 0.000 0.840 76 L CB -0.418 41.598 42.059 -0.073 0.000 0.981 76 L HN 0.304 nan 8.230 nan 0.000 0.462 77 I N 0.198 120.494 120.570 -0.456 0.000 2.194 77 I HA -0.315 3.855 4.170 0.000 0.000 0.246 77 I C 2.605 178.548 176.117 -0.290 0.000 1.093 77 I CA 1.301 62.330 61.300 -0.453 0.000 1.355 77 I CB -0.260 37.455 38.000 -0.474 0.000 1.046 77 I HN 0.266 nan 8.210 nan 0.000 0.413 78 S N 0.253 115.825 115.700 -0.214 0.000 2.369 78 S HA -0.307 4.164 4.470 0.000 0.000 0.225 78 S C 2.107 176.631 174.600 -0.126 0.000 1.043 78 S CA 2.510 60.624 58.200 -0.144 0.000 1.074 78 S CB -0.843 62.291 63.200 -0.108 0.000 0.962 78 S HN 0.663 nan 8.310 nan 0.000 0.433 79 T N 1.225 115.716 114.554 -0.105 0.000 2.942 79 T HA -0.017 4.333 4.350 0.000 0.000 0.265 79 T C 1.810 176.432 174.700 -0.130 0.000 1.062 79 T CA 1.006 63.065 62.100 -0.068 0.000 1.139 79 T CB -0.297 68.572 68.868 0.001 0.000 0.883 79 T HN 0.323 nan 8.240 nan 0.000 0.468 80 R N 0.582 120.911 120.500 -0.285 0.000 2.103 80 R HA -0.152 4.188 4.340 0.000 0.000 0.242 80 R C 1.716 177.802 176.300 -0.356 0.000 1.142 80 R CA 2.257 57.962 56.100 -0.658 0.000 0.960 80 R CB -0.471 29.193 30.300 -1.060 0.000 0.858 80 R HN 0.434 nan 8.270 nan 0.000 0.439 81 D N 0.080 120.337 120.400 -0.238 0.000 2.234 81 D HA -0.094 4.546 4.640 0.000 0.000 0.205 81 D C 1.778 178.027 176.300 -0.085 0.000 0.962 81 D CA 0.529 54.444 54.000 -0.140 0.000 0.855 81 D CB 0.054 40.782 40.800 -0.121 0.000 0.951 81 D HN 0.149 nan 8.370 nan 0.000 0.500 82 L N 0.587 121.762 121.223 -0.079 0.000 2.141 82 L HA 0.098 4.438 4.340 0.000 0.000 0.209 82 L C 1.656 178.509 176.870 -0.029 0.000 1.094 82 L CA 0.829 55.643 54.840 -0.043 0.000 0.763 82 L CB -1.045 40.994 42.059 -0.034 0.000 0.908 82 L HN -0.110 nan 8.230 nan 0.000 0.437 86 S N 0.913 116.642 115.700 0.049 0.000 2.651 86 S HA 0.816 5.286 4.470 0.000 0.000 0.279 86 S C -1.327 173.356 174.600 0.137 0.000 1.148 86 S CA -0.834 57.365 58.200 -0.002 0.000 0.837 86 S CB 2.794 66.139 63.200 0.241 0.000 1.138 86 S HN 0.431 nan 8.310 nan 0.000 0.478 87 Q N 0.237 120.103 119.800 0.110 0.000 2.397 87 Q HA 0.718 5.058 4.340 0.000 0.000 0.275 87 Q C -1.940 174.213 176.000 0.254 0.000 1.090 87 Q CA -0.900 55.046 55.803 0.238 0.000 0.809 87 Q CB 1.677 30.527 28.738 0.187 0.000 1.362 87 Q HN 0.662 nan 8.270 nan 0.000 0.431 88 F N 1.412 121.400 119.950 0.064 0.000 2.577 88 F HA 0.309 4.836 4.527 0.000 0.000 0.344 88 F C -0.703 175.108 175.800 0.018 0.000 1.145 88 F CA -0.745 57.291 58.000 0.061 0.000 0.996 88 F CB 2.427 41.449 39.000 0.036 0.000 1.248 88 F HN 0.505 nan 8.300 nan 0.000 0.447 89 Q N 3.589 123.478 119.800 0.147 0.000 2.257 89 Q HA 0.451 4.792 4.340 0.000 0.000 0.255 89 Q C -0.731 175.339 176.000 0.117 0.000 0.920 89 Q CA -0.317 55.555 55.803 0.115 0.000 0.927 89 Q CB 2.299 31.096 28.738 0.098 0.000 1.229 89 Q HN 0.612 nan 8.270 nan 0.000 0.433 90 L N 4.032 125.313 121.223 0.097 0.000 2.265 90 L HA 0.459 4.799 4.340 0.000 0.000 0.288 90 L C -1.170 175.761 176.870 0.101 0.000 1.058 90 L CA -0.507 54.395 54.840 0.103 0.000 0.809 90 L CB 0.524 42.636 42.059 0.088 0.000 1.179 90 L HN 0.574 nan 8.230 nan 0.000 0.429 91 I N 4.681 125.333 120.570 0.136 0.000 2.418 91 I HA 0.753 4.923 4.170 0.000 0.000 0.287 91 I C 0.386 176.601 176.117 0.162 0.000 1.008 91 I CA -0.342 61.041 61.300 0.137 0.000 1.104 91 I CB 0.947 39.039 38.000 0.153 0.000 1.264 91 I HN 0.752 nan 8.210 nan 0.000 0.438 92 G N 0.000 108.867 108.800 0.111 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G CA 0.000 45.162 45.100 0.104 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925