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 3b73_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXRQSGSWX TIWDDRILEI IHEEGNGSPK ELEDRDEIRI SKSSVSRRLK DATA SEQUENCE KLADHDLLQP LANGVYVITE EGEAYLNGEY DAGKERYI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.484 175.510 -0.043 0.000 1.280 -1 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 -1 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 3 Q N 1.777 121.544 119.800 -0.055 0.000 2.560 3 Q HA 0.495 4.847 4.340 0.019 0.000 0.238 3 Q C -1.159 174.931 176.000 0.150 0.000 1.079 3 Q CA -0.120 55.700 55.803 0.028 0.000 0.866 3 Q CB 1.305 30.047 28.738 0.006 0.000 1.153 3 Q HN 0.599 nan 8.270 nan 0.000 0.530 4 S N 0.668 116.421 115.700 0.089 0.000 2.632 4 S HA 0.786 5.268 4.470 0.019 0.000 0.267 4 S C 0.193 174.688 174.600 -0.176 0.000 1.276 4 S CA -0.216 57.985 58.200 0.002 0.000 0.998 4 S CB 1.139 64.286 63.200 -0.087 0.000 0.953 4 S HN 0.711 nan 8.310 nan 0.000 0.547 5 G N 0.151 108.679 108.800 -0.453 0.000 2.434 5 G HA2 0.405 4.377 3.960 0.019 0.000 0.330 5 G HA3 0.405 4.377 3.960 0.019 0.000 0.330 5 G C 0.598 175.181 174.900 -0.527 0.000 1.155 5 G CA -0.721 44.104 45.100 -0.459 0.000 0.917 5 G HN 0.619 nan 8.290 nan 0.000 0.493 6 S N 0.132 115.714 115.700 -0.196 0.000 2.440 6 S HA -0.058 4.423 4.470 0.019 0.000 0.238 6 S C 0.986 175.543 174.600 -0.073 0.000 1.010 6 S CA 0.780 58.923 58.200 -0.096 0.000 0.972 6 S CB -0.301 62.916 63.200 0.027 0.000 0.774 6 S HN 0.670 nan 8.310 nan 0.000 0.501 10 I N -0.257 120.099 120.570 -0.357 0.000 2.315 10 I HA 0.065 4.246 4.170 0.019 0.000 0.248 10 I C 1.783 177.597 176.117 -0.505 0.000 1.117 10 I CA 1.056 62.045 61.300 -0.518 0.000 1.404 10 I CB -0.047 37.516 38.000 -0.728 0.000 1.071 10 I HN 0.751 nan 8.210 nan 0.000 0.419 11 W N 0.971 122.253 121.300 -0.029 0.000 2.392 11 W HA -0.164 4.512 4.660 0.026 0.000 0.279 11 W C 2.125 178.632 176.519 -0.020 0.000 1.225 11 W CA 0.395 57.729 57.345 -0.018 0.000 1.233 11 W CB -0.531 28.921 29.460 -0.014 0.000 1.122 11 W HN 0.141 nan 8.180 nan 0.000 0.561 12 D N 0.488 120.949 120.400 0.103 0.000 2.123 12 D HA -0.182 4.470 4.640 0.019 0.000 0.196 12 D C 1.458 177.780 176.300 0.036 0.000 0.992 12 D CA 1.654 55.679 54.000 0.043 0.000 0.833 12 D CB -0.571 40.191 40.800 -0.064 0.000 0.954 12 D HN 0.120 nan 8.370 nan 0.000 0.455 13 D N 0.065 120.468 120.400 0.004 0.000 2.097 13 D HA -0.068 4.584 4.640 0.019 0.000 0.197 13 D C 2.188 178.523 176.300 0.058 0.000 0.984 13 D CA 0.620 54.650 54.000 0.050 0.000 0.826 13 D CB 0.049 40.849 40.800 -0.000 0.000 0.973 13 D HN 0.019 nan 8.370 nan 0.000 0.460 14 R N 0.397 120.929 120.500 0.054 0.000 2.091 14 R HA -0.059 4.293 4.340 0.019 0.000 0.238 14 R C 2.531 178.909 176.300 0.129 0.000 1.136 14 R CA 0.515 56.680 56.100 0.108 0.000 0.959 14 R CB -0.905 29.520 30.300 0.208 0.000 0.856 14 R HN 0.343 nan 8.270 nan 0.000 0.437 15 I N 0.750 121.403 120.570 0.138 0.000 2.252 15 I HA -0.246 3.935 4.170 0.019 0.000 0.245 15 I C 2.364 178.536 176.117 0.092 0.000 1.102 15 I CA 1.004 62.368 61.300 0.107 0.000 1.385 15 I CB -0.216 37.837 38.000 0.087 0.000 1.064 15 I HN 0.055 nan 8.210 nan 0.000 0.414 16 L N 0.269 121.550 121.223 0.096 0.000 2.046 16 L HA -0.222 4.130 4.340 0.019 0.000 0.208 16 L C 2.471 179.423 176.870 0.135 0.000 1.077 16 L CA 1.507 56.414 54.840 0.112 0.000 0.747 16 L CB -0.491 41.648 42.059 0.133 0.000 0.896 16 L HN 0.249 nan 8.230 nan 0.000 0.432 17 E N 0.151 120.422 120.200 0.120 0.000 2.077 17 E HA -0.225 4.137 4.350 0.019 0.000 0.193 17 E C 2.243 178.934 176.600 0.151 0.000 0.989 17 E CA 1.263 57.743 56.400 0.133 0.000 0.800 17 E CB -0.072 29.681 29.700 0.089 0.000 0.746 17 E HN 0.455 nan 8.360 nan 0.000 0.452 18 I N 0.953 121.592 120.570 0.114 0.000 2.142 18 I HA -0.275 3.906 4.170 0.019 0.000 0.240 18 I C 2.351 178.520 176.117 0.087 0.000 1.078 18 I CA 1.027 62.382 61.300 0.091 0.000 1.343 18 I CB -0.224 37.823 38.000 0.078 0.000 1.046 18 I HN 0.120 nan 8.210 nan 0.000 0.405 19 I N 0.199 120.829 120.570 0.099 0.000 2.208 19 I HA -0.373 3.809 4.170 0.019 0.000 0.245 19 I C 2.699 178.879 176.117 0.106 0.000 1.097 19 I CA 1.790 63.148 61.300 0.096 0.000 1.363 19 I CB -0.800 37.263 38.000 0.105 0.000 1.051 19 I HN 0.362 nan 8.210 nan 0.000 0.413 20 H N 1.556 120.658 119.070 0.053 0.000 2.353 20 H HA -0.259 4.307 4.556 0.018 0.000 0.298 20 H C 2.175 177.526 175.328 0.038 0.000 1.103 20 H CA 2.378 58.454 56.048 0.047 0.000 1.293 20 H CB -0.103 29.687 29.762 0.046 0.000 1.372 20 H HN 0.543 nan 8.280 nan 0.000 0.501 21 E N -0.253 119.878 120.200 -0.115 0.000 2.158 21 E HA -0.125 4.237 4.350 0.019 0.000 0.191 21 E C 1.843 178.380 176.600 -0.104 0.000 0.982 21 E CA 1.138 57.440 56.400 -0.164 0.000 0.823 21 E CB -0.060 29.625 29.700 -0.025 0.000 0.766 21 E HN 0.701 nan 8.360 nan 0.000 0.468 22 E N -0.129 120.046 120.200 -0.043 0.000 2.216 22 E HA 0.090 4.451 4.350 0.019 0.000 0.192 22 E C 1.079 177.666 176.600 -0.020 0.000 0.973 22 E CA 0.498 56.886 56.400 -0.019 0.000 0.851 22 E CB 0.472 30.178 29.700 0.010 0.000 0.804 22 E HN 0.501 nan 8.360 nan 0.000 0.477 23 G N 1.808 110.599 108.800 -0.015 0.000 2.176 23 G HA2 -0.260 3.711 3.960 0.019 0.000 0.232 23 G HA3 -0.260 3.711 3.960 0.019 0.000 0.232 23 G C -0.033 174.887 174.900 0.034 0.000 0.986 23 G CA 0.387 45.489 45.100 0.003 0.000 0.643 23 G HN 0.462 nan 8.290 nan 0.000 0.522 24 N N -1.677 117.051 118.700 0.047 0.000 3.185 24 N HA 0.667 5.419 4.740 0.019 0.000 0.238 24 N C -0.484 175.077 175.510 0.084 0.000 1.451 24 N CA 0.149 53.242 53.050 0.071 0.000 0.888 24 N CB 0.929 39.449 38.487 0.055 0.000 1.413 24 N HN 1.209 nan 8.380 nan 0.000 0.511 25 G N -1.063 107.811 108.800 0.122 0.000 2.720 25 G HA2 0.654 4.625 3.960 0.019 0.000 0.295 25 G HA3 0.654 4.625 3.960 0.019 0.000 0.295 25 G C -1.638 173.370 174.900 0.181 0.000 1.437 25 G CA -0.336 44.837 45.100 0.121 0.000 0.886 25 G HN 1.294 nan 8.290 nan 0.000 0.509 26 S N 0.992 116.772 115.700 0.132 0.000 2.579 26 S HA 0.737 5.219 4.470 0.019 0.000 0.272 26 S C -2.464 172.189 174.600 0.088 0.000 1.141 26 S CA -1.220 57.069 58.200 0.149 0.000 0.843 26 S CB 2.579 65.838 63.200 0.099 0.000 1.122 26 S HN 0.202 nan 8.310 nan 0.000 0.468 27 P HA -0.180 nan 4.420 nan 0.000 0.214 27 P C 1.412 178.723 177.300 0.018 0.000 1.163 27 P CA 1.989 65.110 63.100 0.035 0.000 0.889 27 P CB -0.089 31.635 31.700 0.039 0.000 0.790 28 K N 1.302 121.716 120.400 0.024 0.000 2.009 28 K HA -0.240 4.092 4.320 0.019 0.000 0.210 28 K C 1.987 178.593 176.600 0.011 0.000 1.049 28 K CA 2.414 58.708 56.287 0.013 0.000 0.929 28 K CB -1.522 30.987 32.500 0.015 0.000 0.714 28 K HN 0.245 nan 8.250 nan 0.000 0.440 29 E N 0.780 120.992 120.200 0.021 0.000 2.150 29 E HA -0.116 4.245 4.350 0.019 0.000 0.193 29 E C 2.096 178.706 176.600 0.016 0.000 0.985 29 E CA 1.008 57.419 56.400 0.019 0.000 0.814 29 E CB -0.370 29.346 29.700 0.027 0.000 0.752 29 E HN 0.384 nan 8.360 nan 0.000 0.466 30 L N 0.763 121.996 121.223 0.018 0.000 2.044 30 L HA -0.087 4.265 4.340 0.019 0.000 0.205 30 L C 2.826 179.690 176.870 -0.010 0.000 1.075 30 L CA 1.218 56.065 54.840 0.012 0.000 0.747 30 L CB -0.353 41.713 42.059 0.013 0.000 0.903 30 L HN 0.217 nan 8.230 nan 0.000 0.435 31 E N 0.134 120.320 120.200 -0.023 0.000 2.333 31 E HA -0.226 4.136 4.350 0.019 0.000 0.198 31 E C 1.281 177.857 176.600 -0.040 0.000 1.007 31 E CA 0.894 57.265 56.400 -0.049 0.000 0.845 31 E CB 0.017 29.687 29.700 -0.051 0.000 0.766 31 E HN 0.482 nan 8.360 nan 0.000 0.507 32 D N -0.048 120.341 120.400 -0.019 0.000 2.323 32 D HA -0.045 4.606 4.640 0.019 0.000 0.209 32 D C 0.409 176.706 176.300 -0.006 0.000 0.973 32 D CA 0.192 54.184 54.000 -0.013 0.000 0.874 32 D CB 0.341 41.138 40.800 -0.004 0.000 0.930 32 D HN -0.050 nan 8.370 nan 0.000 0.521 33 R N 1.553 122.052 120.500 -0.001 0.000 2.590 33 R HA 0.010 4.362 4.340 0.019 0.000 0.274 33 R C 0.717 177.022 176.300 0.007 0.000 1.061 33 R CA 0.013 56.120 56.100 0.011 0.000 1.081 33 R CB 0.560 30.876 30.300 0.027 0.000 0.984 33 R HN 0.047 nan 8.270 nan 0.000 0.448 34 D N 2.086 122.497 120.400 0.018 0.000 2.178 34 D HA -0.112 4.539 4.640 0.019 0.000 0.202 34 D C 1.071 177.397 176.300 0.043 0.000 0.974 34 D CA 1.246 55.258 54.000 0.020 0.000 0.841 34 D CB 0.305 41.120 40.800 0.025 0.000 0.953 34 D HN 0.499 nan 8.370 nan 0.000 0.478 35 E N -0.058 120.184 120.200 0.070 0.000 2.409 35 E HA -0.035 4.326 4.350 0.019 0.000 0.198 35 E C 0.316 177.039 176.600 0.204 0.000 1.024 35 E CA 0.443 56.926 56.400 0.138 0.000 0.861 35 E CB 0.251 30.030 29.700 0.132 0.000 0.788 35 E HN 0.230 nan 8.360 nan 0.000 0.521 36 I N 1.530 122.131 120.570 0.051 0.000 2.328 36 I HA 0.172 4.354 4.170 0.019 0.000 0.287 36 I C 0.394 176.290 176.117 -0.368 0.000 1.012 36 I CA -0.306 60.919 61.300 -0.125 0.000 1.195 36 I CB 1.250 39.196 38.000 -0.090 0.000 1.350 36 I HN -0.053 nan 8.210 nan 0.000 0.464 37 R N 6.154 126.140 120.500 -0.857 0.000 2.552 37 R HA 0.379 4.730 4.340 0.019 0.000 0.314 37 R C 0.185 176.064 176.300 -0.702 0.000 1.041 37 R CA -0.049 55.690 56.100 -0.602 0.000 1.076 37 R CB -0.100 30.035 30.300 -0.275 0.000 1.290 37 R HN 0.612 nan 8.270 nan 0.000 0.563 38 I N -2.314 117.767 120.570 -0.816 0.000 2.982 38 I HA 0.507 4.689 4.170 0.019 0.000 0.312 38 I C 0.627 176.560 176.117 -0.306 0.000 1.041 38 I CA -1.248 59.722 61.300 -0.550 0.000 1.053 38 I CB 1.648 39.259 38.000 -0.648 0.000 1.248 38 I HN -0.128 nan 8.210 nan 0.000 0.471 39 S N 1.539 117.121 115.700 -0.197 0.000 2.624 39 S HA 0.215 4.697 4.470 0.019 0.000 0.263 39 S C 0.881 175.420 174.600 -0.100 0.000 1.287 39 S CA -0.394 57.732 58.200 -0.123 0.000 0.990 39 S CB 1.339 64.489 63.200 -0.083 0.000 0.950 39 S HN 0.879 nan 8.310 nan 0.000 0.561 40 K N 0.464 120.824 120.400 -0.067 0.000 2.032 40 K HA -0.148 4.184 4.320 0.019 0.000 0.209 40 K C 2.407 178.988 176.600 -0.032 0.000 1.048 40 K CA 1.648 57.909 56.287 -0.044 0.000 0.927 40 K CB -0.667 31.818 32.500 -0.026 0.000 0.712 40 K HN 0.667 nan 8.250 nan 0.000 0.441 41 S N -0.217 115.466 115.700 -0.028 0.000 2.368 41 S HA -0.123 4.359 4.470 0.019 0.000 0.225 41 S C 1.963 176.551 174.600 -0.020 0.000 1.030 41 S CA 1.898 60.089 58.200 -0.016 0.000 0.999 41 S CB -0.244 62.948 63.200 -0.013 0.000 0.844 41 S HN 0.356 nan 8.310 nan 0.000 0.459 42 S N 0.485 116.161 115.700 -0.039 0.000 2.355 42 S HA -0.036 4.446 4.470 0.019 0.000 0.222 42 S C 1.895 176.471 174.600 -0.038 0.000 1.031 42 S CA 1.282 59.458 58.200 -0.041 0.000 0.993 42 S CB -0.517 62.635 63.200 -0.079 0.000 0.859 42 S HN 0.426 nan 8.310 nan 0.000 0.453 43 V N 1.386 121.264 119.914 -0.060 0.000 2.287 43 V HA -0.192 3.939 4.120 0.019 0.000 0.248 43 V C 2.593 178.663 176.094 -0.040 0.000 1.053 43 V CA 2.055 64.325 62.300 -0.049 0.000 1.027 43 V CB -0.924 30.866 31.823 -0.055 0.000 0.646 43 V HN 0.575 nan 8.190 nan 0.000 0.447 44 S N -0.340 115.347 115.700 -0.021 0.000 2.374 44 S HA -0.279 4.202 4.470 0.019 0.000 0.227 44 S C 2.152 176.747 174.600 -0.008 0.000 1.037 44 S CA 1.971 60.171 58.200 -0.000 0.000 1.024 44 S CB -0.274 62.942 63.200 0.027 0.000 0.861 44 S HN 0.604 nan 8.310 nan 0.000 0.456 45 R N -0.008 120.492 120.500 -0.000 0.000 2.092 45 R HA 0.076 4.428 4.340 0.019 0.000 0.231 45 R C 2.558 178.865 176.300 0.012 0.000 1.119 45 R CA 1.005 57.112 56.100 0.013 0.000 0.970 45 R CB -0.284 30.029 30.300 0.023 0.000 0.864 45 R HN 0.286 nan 8.270 nan 0.000 0.440 46 R N 1.164 121.670 120.500 0.010 0.000 2.081 46 R HA -0.040 4.312 4.340 0.019 0.000 0.235 46 R C 2.360 178.636 176.300 -0.040 0.000 1.131 46 R CA 1.054 57.174 56.100 0.033 0.000 0.960 46 R CB -1.027 29.312 30.300 0.066 0.000 0.856 46 R HN 0.259 nan 8.270 nan 0.000 0.436 47 L N 0.714 121.837 121.223 -0.167 0.000 2.013 47 L HA -0.228 4.124 4.340 0.019 0.000 0.212 47 L C 2.422 179.058 176.870 -0.389 0.000 1.073 47 L CA 1.675 56.234 54.840 -0.468 0.000 0.753 47 L CB -0.418 41.152 42.059 -0.815 0.000 0.890 47 L HN 0.157 nan 8.230 nan 0.000 0.432 48 K N -0.047 120.270 120.400 -0.139 0.000 2.026 48 K HA -0.219 4.112 4.320 0.019 0.000 0.208 48 K C 2.222 178.832 176.600 0.018 0.000 1.048 48 K CA 1.456 57.760 56.287 0.028 0.000 0.929 48 K CB -0.073 32.461 32.500 0.057 0.000 0.713 48 K HN 0.080 nan 8.250 nan 0.000 0.439 49 K N 0.831 121.239 120.400 0.013 0.000 2.097 49 K HA -0.060 4.272 4.320 0.019 0.000 0.205 49 K C 1.901 178.529 176.600 0.047 0.000 1.050 49 K CA 0.922 57.226 56.287 0.030 0.000 0.938 49 K CB 0.029 32.573 32.500 0.074 0.000 0.718 49 K HN 0.019 nan 8.250 nan 0.000 0.442 50 L N -0.071 121.190 121.223 0.063 0.000 2.083 50 L HA -0.162 4.190 4.340 0.019 0.000 0.209 50 L C 2.439 179.353 176.870 0.073 0.000 1.083 50 L CA 1.233 56.131 54.840 0.096 0.000 0.752 50 L CB -0.437 41.653 42.059 0.053 0.000 0.899 50 L HN 0.245 nan 8.230 nan 0.000 0.433 51 A N -0.372 122.484 122.820 0.060 0.000 1.897 51 A HA -0.199 4.133 4.320 0.019 0.000 0.215 51 A C 1.919 179.528 177.584 0.041 0.000 1.181 51 A CA 1.628 53.731 52.037 0.111 0.000 0.620 51 A CB -0.476 18.678 19.000 0.257 0.000 0.821 51 A HN 0.309 nan 8.150 nan 0.000 0.443 52 D N -0.336 120.061 120.400 -0.005 0.000 2.149 52 D HA -0.157 4.494 4.640 0.019 0.000 0.194 52 D C 1.206 177.374 176.300 -0.219 0.000 1.001 52 D CA 1.268 55.194 54.000 -0.124 0.000 0.849 52 D CB -0.437 40.246 40.800 -0.194 0.000 0.939 52 D HN 0.628 nan 8.370 nan 0.000 0.449 53 H N 0.284 119.231 119.070 -0.205 0.000 2.538 53 H HA 0.021 4.587 4.556 0.017 0.000 0.286 53 H C -0.071 175.213 175.328 -0.074 0.000 1.035 53 H CA 0.190 56.118 56.048 -0.200 0.000 1.169 53 H CB 0.475 30.027 29.762 -0.349 0.000 1.417 53 H HN 0.025 nan 8.280 nan 0.000 0.567 54 D N -0.007 120.406 120.400 0.021 0.000 3.059 54 D HA -0.199 4.452 4.640 0.019 0.000 0.220 54 D C 1.322 177.611 176.300 -0.018 0.000 1.169 54 D CA 0.426 54.426 54.000 0.000 0.000 0.902 54 D CB -1.348 39.438 40.800 -0.023 0.000 1.116 54 D HN 0.439 nan 8.370 nan 0.000 0.417 55 L N -1.070 120.167 121.223 0.023 0.000 2.375 55 L HA 0.139 4.490 4.340 0.019 0.000 0.215 55 L C 1.151 178.047 176.870 0.045 0.000 1.108 55 L CA 0.709 55.552 54.840 0.005 0.000 0.830 55 L CB 0.087 42.162 42.059 0.027 0.000 0.959 55 L HN 0.003 nan 8.230 nan 0.000 0.457 56 L N -0.447 120.822 121.223 0.077 0.000 2.354 56 L HA 0.398 4.750 4.340 0.019 0.000 0.264 56 L C -0.365 176.595 176.870 0.151 0.000 1.008 56 L CA -0.453 54.463 54.840 0.127 0.000 0.819 56 L CB 2.295 44.449 42.059 0.158 0.000 1.339 56 L HN -0.046 nan 8.230 nan 0.000 0.420 57 Q N 3.663 123.551 119.800 0.146 0.000 2.290 57 Q HA 0.415 4.767 4.340 0.019 0.000 0.259 57 Q C -2.523 173.526 176.000 0.083 0.000 0.941 57 Q CA -1.712 54.150 55.803 0.100 0.000 0.912 57 Q CB 1.918 30.686 28.738 0.050 0.000 1.244 57 Q HN 0.205 nan 8.270 nan 0.000 0.441 58 P HA 0.196 nan 4.420 nan 0.000 0.286 58 P C -0.786 176.358 177.300 -0.260 0.000 1.269 58 P CA -0.078 62.809 63.100 -0.355 0.000 0.787 58 P CB 1.054 32.579 31.700 -0.292 0.000 0.920 59 L N 1.695 122.730 121.223 -0.313 0.000 2.492 59 L HA 0.708 5.060 4.340 0.019 0.000 0.263 59 L C 1.181 177.939 176.870 -0.186 0.000 1.062 59 L CA -1.416 53.317 54.840 -0.178 0.000 0.817 59 L CB 0.360 42.347 42.059 -0.120 0.000 1.441 59 L HN 0.327 nan 8.230 nan 0.000 0.493 60 A N 0.116 122.867 122.820 -0.114 0.000 2.409 60 A HA 0.089 4.420 4.320 0.019 0.000 0.246 60 A C 0.722 178.247 177.584 -0.098 0.000 1.099 60 A CA 0.452 52.433 52.037 -0.093 0.000 0.789 60 A CB -0.287 18.679 19.000 -0.058 0.000 1.053 60 A HN 0.919 nan 8.150 nan 0.000 0.503 61 N N -1.414 117.243 118.700 -0.071 0.000 2.735 61 N HA -0.147 4.604 4.740 0.019 0.000 0.248 61 N C 0.735 176.214 175.510 -0.052 0.000 1.083 61 N CA 2.306 55.327 53.050 -0.048 0.000 0.703 61 N CB -1.480 36.987 38.487 -0.033 0.000 1.005 61 N HN 2.277 nan 8.380 nan 0.000 0.550 62 G N -2.197 106.550 108.800 -0.089 0.000 2.203 62 G HA2 -0.279 3.693 3.960 0.019 0.000 0.263 62 G HA3 -0.279 3.693 3.960 0.019 0.000 0.263 62 G C 0.109 174.971 174.900 -0.063 0.000 1.012 62 G CA 0.548 45.611 45.100 -0.062 0.000 0.749 62 G HN 0.680 nan 8.290 nan 0.000 0.512 63 V N -0.318 119.486 119.914 -0.183 0.000 2.612 63 V HA 0.768 4.900 4.120 0.019 0.000 0.301 63 V C -0.067 175.863 176.094 -0.274 0.000 1.046 63 V CA -0.793 61.459 62.300 -0.080 0.000 0.946 63 V CB 1.479 33.278 31.823 -0.041 0.000 1.003 63 V HN 0.242 nan 8.190 nan 0.000 0.459 64 Y N 2.015 122.328 120.300 0.020 0.000 2.545 64 Y HA 0.737 5.285 4.550 -0.003 0.000 0.348 64 Y C 0.009 175.926 175.900 0.029 0.000 1.002 64 Y CA -0.976 57.139 58.100 0.025 0.000 1.039 64 Y CB 2.176 40.655 38.460 0.032 0.000 1.271 64 Y HN 0.516 nan 8.280 nan 0.000 0.467 65 V N 0.335 120.357 119.914 0.180 0.000 3.001 65 V HA 0.632 4.764 4.120 0.019 0.000 0.314 65 V C -0.608 175.565 176.094 0.131 0.000 1.099 65 V CA -1.212 61.164 62.300 0.127 0.000 0.989 65 V CB 2.130 33.998 31.823 0.075 0.000 1.040 65 V HN 0.820 nan 8.190 nan 0.000 0.434 66 I N 2.756 123.396 120.570 0.116 0.000 2.638 66 I HA 0.495 4.676 4.170 0.019 0.000 0.286 66 I C 0.943 177.113 176.117 0.088 0.000 1.088 66 I CA 0.330 61.696 61.300 0.111 0.000 1.397 66 I CB 1.677 39.758 38.000 0.135 0.000 1.414 66 I HN 1.155 nan 8.210 nan 0.000 0.566 67 T N 1.384 115.978 114.554 0.067 0.000 2.897 67 T HA 0.264 4.625 4.350 0.019 0.000 0.278 67 T C 0.856 175.583 174.700 0.045 0.000 0.981 67 T CA -0.494 61.634 62.100 0.046 0.000 0.973 67 T CB 1.391 70.270 68.868 0.019 0.000 1.092 67 T HN 0.727 nan 8.240 nan 0.000 0.543 68 E N 0.176 120.407 120.200 0.051 0.000 2.085 68 E HA -0.191 4.171 4.350 0.019 0.000 0.194 68 E C 2.038 178.676 176.600 0.063 0.000 0.994 68 E CA 1.658 58.106 56.400 0.081 0.000 0.801 68 E CB -0.093 29.672 29.700 0.107 0.000 0.743 68 E HN 0.802 nan 8.360 nan 0.000 0.453 69 E N -0.886 119.280 120.200 -0.057 0.000 2.110 69 E HA -0.156 4.205 4.350 0.019 0.000 0.193 69 E C 2.032 178.462 176.600 -0.283 0.000 0.988 69 E CA 0.836 56.985 56.400 -0.419 0.000 0.804 69 E CB -0.213 29.034 29.700 -0.756 0.000 0.745 69 E HN 0.411 nan 8.360 nan 0.000 0.458 70 G N 0.875 109.615 108.800 -0.099 0.000 2.421 70 G HA2 -0.316 3.656 3.960 0.019 0.000 0.216 70 G HA3 -0.316 3.656 3.960 0.019 0.000 0.216 70 G C 1.457 176.408 174.900 0.085 0.000 1.171 70 G CA 0.879 45.996 45.100 0.029 0.000 0.775 70 G HN 0.144 nan 8.290 nan 0.000 0.543 71 E N 0.616 120.846 120.200 0.049 0.000 2.038 71 E HA -0.010 4.351 4.350 0.019 0.000 0.195 71 E C 2.840 179.456 176.600 0.027 0.000 1.000 71 E CA 1.382 57.793 56.400 0.019 0.000 0.803 71 E CB -0.509 29.222 29.700 0.052 0.000 0.750 71 E HN 0.304 nan 8.360 nan 0.000 0.448 72 A N -0.133 122.737 122.820 0.084 0.000 1.883 72 A HA -0.249 4.083 4.320 0.019 0.000 0.217 72 A C 2.206 179.863 177.584 0.121 0.000 1.186 72 A CA 1.883 54.007 52.037 0.145 0.000 0.624 72 A CB -1.135 18.037 19.000 0.287 0.000 0.822 72 A HN 0.537 nan 8.150 nan 0.000 0.444 73 Y N 0.741 121.061 120.300 0.033 0.000 2.053 73 Y HA -0.234 4.328 4.550 0.021 0.000 0.277 73 Y C 1.939 177.842 175.900 0.006 0.000 1.159 73 Y CA 2.067 60.208 58.100 0.068 0.000 1.125 73 Y CB -0.572 37.930 38.460 0.069 0.000 0.969 73 Y HN 0.212 nan 8.280 nan 0.000 0.492 74 L N 0.514 121.579 121.223 -0.263 0.000 2.129 74 L HA -0.277 4.075 4.340 0.019 0.000 0.212 74 L C 1.492 178.185 176.870 -0.295 0.000 1.087 74 L CA 1.487 56.112 54.840 -0.359 0.000 0.757 74 L CB -0.636 41.303 42.059 -0.199 0.000 0.896 74 L HN 0.336 nan 8.230 nan 0.000 0.434 75 N N 0.110 118.701 118.700 -0.182 0.000 2.398 75 N HA 0.046 4.798 4.740 0.019 0.000 0.188 75 N C 1.316 176.764 175.510 -0.103 0.000 1.122 75 N CA 0.950 53.929 53.050 -0.118 0.000 0.866 75 N CB 0.669 39.125 38.487 -0.050 0.000 0.970 75 N HN 0.390 nan 8.380 nan 0.000 0.462 76 G N 1.095 109.801 108.800 -0.157 0.000 2.147 76 G HA2 -0.285 3.687 3.960 0.019 0.000 0.244 76 G HA3 -0.285 3.687 3.960 0.019 0.000 0.244 76 G C 0.455 175.345 174.900 -0.016 0.000 1.005 76 G CA 0.239 45.271 45.100 -0.114 0.000 0.713 76 G HN 0.453 nan 8.290 nan 0.000 0.515 77 E N -1.620 118.610 120.200 0.050 0.000 2.526 77 E HA 0.342 4.704 4.350 0.019 0.000 0.208 77 E C -0.136 176.598 176.600 0.224 0.000 0.997 77 E CA -0.350 56.134 56.400 0.141 0.000 0.961 77 E CB 0.762 30.573 29.700 0.185 0.000 1.030 77 E HN 0.539 nan 8.360 nan 0.000 0.483 78 Y N 0.984 121.293 120.300 0.015 0.000 2.373 78 Y HA 0.226 4.788 4.550 0.020 0.000 0.336 78 Y C -1.273 174.658 175.900 0.050 0.000 0.979 78 Y CA -1.438 56.623 58.100 -0.064 0.000 1.080 78 Y CB 1.355 39.685 38.460 -0.218 0.000 1.190 78 Y HN -0.218 nan 8.280 nan 0.000 0.446 79 D N 4.818 124.903 120.400 -0.524 0.000 2.393 79 D HA 0.260 4.912 4.640 0.019 0.000 0.232 79 D C 0.550 176.682 176.300 -0.280 0.000 1.192 79 D CA 0.357 54.192 54.000 -0.274 0.000 0.882 79 D CB 1.470 42.134 40.800 -0.227 0.000 1.038 79 D HN 0.792 nan 8.370 nan 0.000 0.499 80 A N 3.094 125.940 122.820 0.043 0.000 2.168 80 A HA 0.105 4.437 4.320 0.019 0.000 0.215 80 A C 1.807 179.534 177.584 0.239 0.000 1.152 80 A CA 1.223 53.353 52.037 0.156 0.000 0.716 80 A CB -0.011 18.918 19.000 -0.119 0.000 0.794 80 A HN 0.592 nan 8.150 nan 0.000 0.465 81 G N -0.207 108.654 108.800 0.101 0.000 2.524 81 G HA2 -0.046 3.926 3.960 0.019 0.000 0.210 81 G HA3 -0.046 3.926 3.960 0.019 0.000 0.210 81 G C 1.499 176.472 174.900 0.122 0.000 1.187 81 G CA 0.435 45.621 45.100 0.144 0.000 0.825 81 G HN 0.491 nan 8.290 nan 0.000 0.558 82 K N 0.728 121.142 120.400 0.024 0.000 2.418 82 K HA 0.097 4.429 4.320 0.019 0.000 0.195 82 K C -0.084 176.506 176.600 -0.017 0.000 1.035 82 K CA 0.351 56.640 56.287 0.002 0.000 1.003 82 K CB 0.192 32.674 32.500 -0.030 0.000 0.793 82 K HN 0.399 nan 8.250 nan 0.000 0.494 83 E N 0.790 120.958 120.200 -0.055 0.000 2.260 83 E HA -0.224 4.138 4.350 0.019 0.000 0.204 83 E C -0.830 175.653 176.600 -0.195 0.000 1.319 83 E CA 0.373 56.742 56.400 -0.052 0.000 0.679 83 E CB -1.444 28.342 29.700 0.143 0.000 1.158 83 E HN 0.475 nan 8.360 nan 0.000 0.376 84 R N -1.040 119.097 120.500 -0.606 0.000 2.663 84 R HA 0.528 4.880 4.340 0.019 0.000 0.267 84 R C -1.039 174.923 176.300 -0.564 0.000 1.038 84 R CA -1.050 54.834 56.100 -0.359 0.000 0.886 84 R CB 0.617 30.858 30.300 -0.097 0.000 1.249 84 R HN -0.015 nan 8.270 nan 0.000 0.463 85 Y N 1.254 121.510 120.300 -0.073 0.000 2.426 85 Y HA 0.292 4.854 4.550 0.020 0.000 0.344 85 Y C 0.833 176.726 175.900 -0.012 0.000 1.256 85 Y CA 0.325 58.467 58.100 0.069 0.000 1.451 85 Y CB 0.590 39.161 38.460 0.185 0.000 1.342 85 Y HN 0.359 nan 8.280 nan 0.000 0.600 86 I N 0.000 120.683 120.570 0.188 0.000 2.984 86 I HA 0.000 4.182 4.170 0.019 0.000 0.288 86 I CA 0.000 61.357 61.300 0.095 0.000 1.566 86 I CB 0.000 38.027 38.000 0.044 0.000 1.214 86 I HN 0.000 nan 8.210 nan 0.000 0.494