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 2ido_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYDWNIAAKS QEERDKVNVD LAASGVAYKE RLNIPVIAEQ VAREQPENLR DATA SEQUENCE TYFMERLRHY RQLSLQLPKG SDPAYQ 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.115 176.300 -0.309 0.000 0.000 1 M CA 0.000 55.125 55.300 -0.291 0.000 0.000 1 M CB 0.000 32.356 32.600 -0.407 0.000 0.000 2 Y N 4.193 124.356 120.300 -0.229 0.000 2.326 2 Y HA 0.415 4.965 4.550 -0.000 0.000 0.333 2 Y C 0.482 176.168 175.900 -0.356 0.000 1.240 2 Y CA -0.148 57.805 58.100 -0.245 0.000 1.365 2 Y CB 0.145 38.459 38.460 -0.242 0.000 1.289 2 Y HN 0.144 nan 8.280 nan 0.000 0.548 3 D N 0.783 121.161 120.400 -0.038 0.000 2.382 3 D HA -0.081 4.559 4.640 0.000 0.000 0.240 3 D C 0.198 176.406 176.300 -0.153 0.000 1.146 3 D CA 0.137 54.089 54.000 -0.079 0.000 0.897 3 D CB 0.607 41.422 40.800 0.026 0.000 1.197 3 D HN 0.686 nan 8.370 nan 0.000 0.432 4 W N -0.251 121.085 121.300 0.060 0.000 2.704 4 W HA -0.009 4.651 4.660 0.000 0.000 0.266 4 W C 0.932 177.472 176.519 0.035 0.000 1.266 4 W CA -0.584 56.790 57.345 0.048 0.000 1.377 4 W CB -0.088 29.397 29.460 0.042 0.000 1.082 4 W HN 0.256 nan 8.180 nan 0.000 0.608 5 N N 2.432 121.273 118.700 0.235 0.000 2.256 5 N HA -0.136 4.604 4.740 0.000 0.000 0.277 5 N C 0.713 176.287 175.510 0.106 0.000 1.362 5 N CA 0.674 53.810 53.050 0.143 0.000 0.861 5 N CB 0.207 38.752 38.487 0.096 0.000 1.136 5 N HN 0.175 nan 8.380 nan 0.000 0.492 6 I N 2.511 123.144 120.570 0.104 0.000 2.394 6 I HA -0.213 3.957 4.170 0.000 0.000 0.251 6 I C 1.978 178.123 176.117 0.047 0.000 1.136 6 I CA 0.940 62.287 61.300 0.078 0.000 1.425 6 I CB -0.227 37.820 38.000 0.078 0.000 1.079 6 I HN 0.621 nan 8.210 nan 0.000 0.425 7 A N 0.714 123.560 122.820 0.044 0.000 2.172 7 A HA 0.053 4.374 4.320 0.000 0.000 0.216 7 A C 2.256 179.852 177.584 0.020 0.000 1.154 7 A CA 1.450 53.505 52.037 0.029 0.000 0.701 7 A CB -0.461 18.556 19.000 0.029 0.000 0.789 7 A HN 0.421 nan 8.150 nan 0.000 0.465 8 A N -0.838 121.996 122.820 0.022 0.000 2.275 8 A HA 0.289 4.609 4.320 0.000 0.000 0.212 8 A C 0.903 178.482 177.584 -0.008 0.000 1.201 8 A CA -0.053 51.989 52.037 0.009 0.000 0.843 8 A CB 0.006 19.014 19.000 0.014 0.000 0.873 8 A HN 0.449 nan 8.150 nan 0.000 0.492 9 K N 0.734 121.131 120.400 -0.005 0.000 2.109 9 K HA 0.412 4.732 4.320 0.000 0.000 0.243 9 K C 0.572 177.159 176.600 -0.021 0.000 1.006 9 K CA -0.050 56.224 56.287 -0.022 0.000 0.917 9 K CB 0.931 33.423 32.500 -0.014 0.000 1.081 9 K HN 0.339 nan 8.250 nan 0.000 0.468 10 S N 0.172 115.853 115.700 -0.032 0.000 2.584 10 S HA -0.074 4.396 4.470 0.000 0.000 0.270 10 S C 1.157 175.742 174.600 -0.024 0.000 1.346 10 S CA -0.319 57.863 58.200 -0.030 0.000 1.018 10 S CB 1.214 64.390 63.200 -0.039 0.000 0.899 10 S HN 0.682 nan 8.310 nan 0.000 0.542 11 Q N 0.775 120.562 119.800 -0.022 0.000 2.096 11 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 11 Q C 2.046 178.031 176.000 -0.025 0.000 0.982 11 Q CA 2.432 58.224 55.803 -0.018 0.000 0.850 11 Q CB -0.464 28.264 28.738 -0.017 0.000 0.901 11 Q HN 0.949 nan 8.270 nan 0.000 0.422 12 E N -0.357 119.821 120.200 -0.037 0.000 2.077 12 E HA -0.227 4.123 4.350 0.000 0.000 0.193 12 E C 1.649 178.209 176.600 -0.067 0.000 0.989 12 E CA 1.326 57.692 56.400 -0.056 0.000 0.800 12 E CB -0.033 29.629 29.700 -0.064 0.000 0.746 12 E HN 0.569 nan 8.360 nan 0.000 0.452 13 E N 0.219 120.388 120.200 -0.052 0.000 2.072 13 E HA -0.172 4.178 4.350 0.000 0.000 0.191 13 E C 2.314 178.906 176.600 -0.014 0.000 0.985 13 E CA 0.882 57.257 56.400 -0.042 0.000 0.801 13 E CB -0.091 29.589 29.700 -0.032 0.000 0.750 13 E HN 0.226 nan 8.360 nan 0.000 0.452 14 R N 0.916 121.413 120.500 -0.005 0.000 2.096 14 R HA -0.121 4.219 4.340 0.000 0.000 0.235 14 R C 1.829 178.141 176.300 0.020 0.000 1.127 14 R CA 1.331 57.440 56.100 0.015 0.000 0.968 14 R CB -0.157 30.150 30.300 0.011 0.000 0.861 14 R HN 0.149 nan 8.270 nan 0.000 0.440 15 D N 0.638 121.039 120.400 0.001 0.000 2.144 15 D HA -0.121 4.519 4.640 0.000 0.000 0.199 15 D C 1.776 178.094 176.300 0.030 0.000 0.984 15 D CA 1.039 55.045 54.000 0.009 0.000 0.834 15 D CB -0.001 40.790 40.800 -0.015 0.000 0.955 15 D HN 0.036 nan 8.370 nan 0.000 0.465 16 K N 0.647 121.038 120.400 -0.016 0.000 2.009 16 K HA -0.072 4.248 4.320 0.000 0.000 0.210 16 K C 2.318 179.029 176.600 0.185 0.000 1.049 16 K CA 0.420 56.706 56.287 -0.002 0.000 0.929 16 K CB -0.871 31.548 32.500 -0.135 0.000 0.714 16 K HN 0.098 nan 8.250 nan 0.000 0.440 17 V N 2.827 122.817 119.914 0.126 0.000 2.324 17 V HA -0.274 3.846 4.120 0.000 0.000 0.250 17 V C 2.154 178.329 176.094 0.135 0.000 1.060 17 V CA 1.781 64.165 62.300 0.140 0.000 1.042 17 V CB -0.550 31.331 31.823 0.097 0.000 0.650 17 V HN 0.337 nan 8.190 nan 0.000 0.450 18 N N 0.014 118.779 118.700 0.108 0.000 2.166 18 N HA -0.123 4.617 4.740 0.000 0.000 0.186 18 N C 1.763 177.358 175.510 0.141 0.000 1.019 18 N CA 1.440 54.547 53.050 0.095 0.000 0.856 18 N CB -0.233 38.294 38.487 0.066 0.000 0.993 18 N HN 0.386 nan 8.380 nan 0.000 0.426 19 V N 1.829 121.872 119.914 0.214 0.000 2.358 19 V HA -0.176 3.944 4.120 0.000 0.000 0.246 19 V C 1.720 178.000 176.094 0.311 0.000 1.047 19 V CA 1.463 63.955 62.300 0.320 0.000 1.035 19 V CB -0.431 31.669 31.823 0.461 0.000 0.658 19 V HN 0.172 nan 8.190 nan 0.000 0.452 20 D N 0.136 120.709 120.400 0.289 0.000 2.104 20 D HA -0.190 4.450 4.640 0.000 0.000 0.194 20 D C 2.037 178.341 176.300 0.007 0.000 0.994 20 D CA 1.412 55.558 54.000 0.243 0.000 0.830 20 D CB -0.420 40.565 40.800 0.308 0.000 0.959 20 D HN 0.345 nan 8.370 nan 0.000 0.452 21 L N 1.000 122.238 121.223 0.026 0.000 2.013 21 L HA -0.211 4.129 4.340 0.000 0.000 0.212 21 L C 2.131 178.980 176.870 -0.036 0.000 1.073 21 L CA 2.227 57.040 54.840 -0.045 0.000 0.753 21 L CB -0.818 41.242 42.059 0.003 0.000 0.890 21 L HN 0.005 nan 8.230 nan 0.000 0.432 22 A N -0.638 122.231 122.820 0.080 0.000 1.855 22 A HA -0.045 4.275 4.320 0.000 0.000 0.215 22 A C 2.464 180.184 177.584 0.227 0.000 1.191 22 A CA 1.953 54.091 52.037 0.169 0.000 0.613 22 A CB -1.320 17.829 19.000 0.249 0.000 0.829 22 A HN 0.606 nan 8.150 nan 0.000 0.442 23 A N 0.462 123.410 122.820 0.214 0.000 1.883 23 A HA -0.150 4.170 4.320 0.000 0.000 0.217 23 A C 2.533 180.040 177.584 -0.128 0.000 1.186 23 A CA 2.702 54.676 52.037 -0.104 0.000 0.624 23 A CB -1.155 17.669 19.000 -0.293 0.000 0.822 23 A HN 1.073 nan 8.150 nan 0.000 0.444 24 S N -0.474 114.982 115.700 -0.408 0.000 2.399 24 S HA 0.002 4.472 4.470 0.000 0.000 0.231 24 S C 1.964 176.453 174.600 -0.184 0.000 1.022 24 S CA 1.346 59.174 58.200 -0.621 0.000 0.983 24 S CB -1.068 61.411 63.200 -1.201 0.000 0.803 24 S HN 0.714 nan 8.310 nan 0.000 0.480 25 G N 1.238 109.975 108.800 -0.105 0.000 2.408 25 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 25 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 25 G C 1.403 176.354 174.900 0.086 0.000 1.150 25 G CA 0.813 45.908 45.100 -0.009 0.000 0.776 25 G HN 0.469 nan 8.290 nan 0.000 0.542 26 V N 1.575 121.537 119.914 0.081 0.000 2.295 26 V HA -0.128 3.992 4.120 0.000 0.000 0.246 26 V C 3.331 179.471 176.094 0.077 0.000 1.049 26 V CA 2.015 64.374 62.300 0.099 0.000 1.024 26 V CB -0.835 31.066 31.823 0.131 0.000 0.648 26 V HN 0.451 nan 8.190 nan 0.000 0.447 27 A N -1.134 121.721 122.820 0.058 0.000 1.978 27 A HA -0.284 4.036 4.320 0.000 0.000 0.220 27 A C 2.148 179.764 177.584 0.054 0.000 1.170 27 A CA 2.136 54.202 52.037 0.050 0.000 0.636 27 A CB -0.767 18.275 19.000 0.071 0.000 0.810 27 A HN 0.688 nan 8.150 nan 0.000 0.448 28 Y N 0.583 120.867 120.300 -0.027 0.000 2.200 28 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 28 Y C 2.252 178.130 175.900 -0.037 0.000 1.137 28 Y CA 2.219 60.302 58.100 -0.029 0.000 1.163 28 Y CB -0.132 38.304 38.460 -0.040 0.000 0.988 28 Y HN 0.251 nan 8.280 nan 0.000 0.518 29 K N 0.171 120.672 120.400 0.168 0.000 2.057 29 K HA -0.176 4.144 4.320 0.000 0.000 0.207 29 K C 1.891 178.465 176.600 -0.043 0.000 1.049 29 K CA 1.863 58.195 56.287 0.075 0.000 0.931 29 K CB -0.175 32.386 32.500 0.102 0.000 0.714 29 K HN 0.492 nan 8.250 nan 0.000 0.440 30 E N 0.490 120.674 120.200 -0.028 0.000 2.110 30 E HA -0.205 4.145 4.350 0.000 0.000 0.193 30 E C 2.150 178.696 176.600 -0.090 0.000 0.988 30 E CA 0.860 57.235 56.400 -0.042 0.000 0.804 30 E CB -0.045 29.645 29.700 -0.017 0.000 0.745 30 E HN 0.215 nan 8.360 nan 0.000 0.458 31 R N 0.650 121.066 120.500 -0.140 0.000 2.075 31 R HA -0.093 4.247 4.340 0.000 0.000 0.232 31 R C 1.598 177.751 176.300 -0.246 0.000 1.126 31 R CA 0.886 56.880 56.100 -0.177 0.000 0.963 31 R CB 0.023 30.202 30.300 -0.200 0.000 0.858 31 R HN 0.068 nan 8.270 nan 0.000 0.435 32 L N 1.815 122.814 121.223 -0.373 0.000 2.629 32 L HA 0.135 4.475 4.340 0.000 0.000 0.230 32 L C -0.270 176.465 176.870 -0.226 0.000 1.151 32 L CA 0.422 55.021 54.840 -0.400 0.000 0.924 32 L CB -0.098 41.613 42.059 -0.579 0.000 1.137 32 L HN 0.257 nan 8.230 nan 0.000 0.457 33 N N 0.669 119.279 118.700 -0.151 0.000 2.725 33 N HA -0.217 4.523 4.740 0.000 0.000 0.251 33 N C -0.298 175.172 175.510 -0.066 0.000 1.031 33 N CA 0.723 53.719 53.050 -0.089 0.000 0.720 33 N CB -1.187 37.253 38.487 -0.079 0.000 0.930 33 N HN 0.308 nan 8.380 nan 0.000 0.543 34 I N 1.492 122.030 120.570 -0.052 0.000 2.354 34 I HA 0.255 4.425 4.170 0.000 0.000 0.292 34 I C -1.688 174.428 176.117 -0.002 0.000 0.989 34 I CA -1.911 59.379 61.300 -0.017 0.000 1.188 34 I CB 1.530 39.539 38.000 0.015 0.000 1.342 34 I HN -0.157 nan 8.210 nan 0.000 0.457 35 P HA 0.015 nan 4.420 nan 0.000 0.261 35 P C -0.742 176.568 177.300 0.017 0.000 1.183 35 P CA 0.343 63.446 63.100 0.006 0.000 0.761 35 P CB 1.474 33.176 31.700 0.003 0.000 0.785 36 V N 4.585 124.512 119.914 0.021 0.000 3.167 36 V HA 0.427 4.547 4.120 0.000 0.000 0.293 36 V C -1.409 174.707 176.094 0.036 0.000 1.379 36 V CA -0.876 61.444 62.300 0.033 0.000 1.019 36 V CB 2.331 34.183 31.823 0.049 0.000 1.115 36 V HN 0.320 nan 8.190 nan 0.000 0.442 37 I N 5.638 126.233 120.570 0.042 0.000 2.464 37 I HA 0.459 4.629 4.170 0.000 0.000 0.277 37 I C 1.325 177.484 176.117 0.071 0.000 1.040 37 I CA -0.083 61.244 61.300 0.045 0.000 1.153 37 I CB 1.446 39.463 38.000 0.029 0.000 1.274 37 I HN 0.842 nan 8.210 nan 0.000 0.469 38 A N 4.551 127.430 122.820 0.099 0.000 1.909 38 A HA -0.290 4.030 4.320 0.000 0.000 0.221 38 A C 2.187 179.880 177.584 0.181 0.000 1.223 38 A CA 2.545 54.687 52.037 0.175 0.000 0.658 38 A CB -0.352 18.738 19.000 0.150 0.000 0.831 38 A HN 0.785 nan 8.150 nan 0.000 0.462 39 E N -0.404 119.861 120.200 0.108 0.000 2.049 39 E HA -0.276 4.074 4.350 0.000 0.000 0.198 39 E C 2.213 178.820 176.600 0.011 0.000 1.007 39 E CA 2.092 58.533 56.400 0.069 0.000 0.809 39 E CB -0.437 29.290 29.700 0.045 0.000 0.749 39 E HN 0.718 nan 8.360 nan 0.000 0.450 40 Q N -0.381 119.423 119.800 0.007 0.000 2.096 40 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 40 Q C 2.158 178.116 176.000 -0.070 0.000 0.982 40 Q CA 1.995 57.784 55.803 -0.024 0.000 0.850 40 Q CB -0.004 28.729 28.738 -0.007 0.000 0.901 40 Q HN 0.304 nan 8.270 nan 0.000 0.422 41 V N 0.832 120.710 119.914 -0.061 0.000 2.490 41 V HA -0.245 3.875 4.120 0.000 0.000 0.250 41 V C 2.310 178.114 176.094 -0.484 0.000 1.061 41 V CA 1.567 63.781 62.300 -0.144 0.000 1.064 41 V CB -1.007 30.834 31.823 0.030 0.000 0.670 41 V HN 0.482 nan 8.190 nan 0.000 0.461 42 A N 0.594 123.088 122.820 -0.544 0.000 1.902 42 A HA -0.204 4.116 4.320 0.000 0.000 0.217 42 A C 2.532 179.861 177.584 -0.426 0.000 1.181 42 A CA 2.207 53.742 52.037 -0.836 0.000 0.623 42 A CB -0.664 18.197 19.000 -0.231 0.000 0.818 42 A HN 0.520 nan 8.150 nan 0.000 0.443 43 R N 0.509 120.875 120.500 -0.223 0.000 2.285 43 R HA -0.050 4.290 4.340 0.000 0.000 0.213 43 R C 1.573 177.794 176.300 -0.133 0.000 1.068 43 R CA 1.630 57.651 56.100 -0.132 0.000 1.004 43 R CB -1.217 29.036 30.300 -0.077 0.000 0.873 43 R HN 0.830 nan 8.270 nan 0.000 0.467 44 E N 0.432 120.525 120.200 -0.179 0.000 2.435 44 E HA -0.011 4.339 4.350 0.000 0.000 0.195 44 E C 0.063 176.586 176.600 -0.128 0.000 1.029 44 E CA -0.062 56.259 56.400 -0.131 0.000 0.865 44 E CB 0.260 29.887 29.700 -0.121 0.000 0.833 44 E HN 0.522 nan 8.360 nan 0.000 0.510 45 Q N 0.950 120.638 119.800 -0.187 0.000 2.260 45 Q HA 0.273 4.613 4.340 0.000 0.000 0.242 45 Q C -2.317 173.649 176.000 -0.056 0.000 0.932 45 Q CA -2.510 53.222 55.803 -0.117 0.000 0.891 45 Q CB -0.117 28.526 28.738 -0.159 0.000 1.222 45 Q HN -0.080 nan 8.270 nan 0.000 0.453 46 P HA -0.074 nan 4.420 nan 0.000 0.266 46 P C 0.608 177.910 177.300 0.003 0.000 1.195 46 P CA 0.259 63.357 63.100 -0.004 0.000 0.768 46 P CB 0.552 32.256 31.700 0.006 0.000 0.838 47 E N 3.564 123.764 120.200 -0.001 0.000 2.097 47 E HA -0.320 4.030 4.350 0.000 0.000 0.196 47 E C 1.333 177.947 176.600 0.024 0.000 1.000 47 E CA 1.594 57.998 56.400 0.007 0.000 0.804 47 E CB -0.215 29.486 29.700 0.003 0.000 0.740 47 E HN 0.456 nan 8.360 nan 0.000 0.454 48 N N 0.471 119.183 118.700 0.020 0.000 2.571 48 N HA -0.138 4.602 4.740 0.000 0.000 0.189 48 N C 1.194 176.732 175.510 0.046 0.000 1.154 48 N CA 0.663 53.728 53.050 0.025 0.000 0.907 48 N CB 0.053 38.545 38.487 0.007 0.000 0.977 48 N HN 0.327 nan 8.380 nan 0.000 0.449 49 L N -0.285 120.981 121.223 0.071 0.000 3.069 49 L HA 0.327 4.667 4.340 0.000 0.000 0.271 49 L C 1.746 178.751 176.870 0.226 0.000 1.201 49 L CA -0.267 54.659 54.840 0.144 0.000 1.015 49 L CB 0.383 42.518 42.059 0.127 0.000 1.371 49 L HN -0.070 nan 8.230 nan 0.000 0.574 50 R N -0.379 120.212 120.500 0.152 0.000 2.148 50 R HA -0.033 4.307 4.340 0.000 0.000 0.223 50 R C 1.826 178.265 176.300 0.232 0.000 1.088 50 R CA 1.544 57.742 56.100 0.164 0.000 0.985 50 R CB -0.348 29.994 30.300 0.069 0.000 0.880 50 R HN 0.265 nan 8.270 nan 0.000 0.451 51 T N 0.503 115.170 114.554 0.188 0.000 2.770 51 T HA -0.182 4.168 4.350 0.000 0.000 0.263 51 T C 1.576 176.390 174.700 0.189 0.000 1.039 51 T CA 1.078 63.275 62.100 0.161 0.000 1.142 51 T CB -0.464 68.479 68.868 0.124 0.000 0.868 51 T HN 0.315 nan 8.240 nan 0.000 0.435 52 Y N 1.132 121.494 120.300 0.104 0.000 2.207 52 Y HA -0.189 4.361 4.550 -0.000 0.000 0.287 52 Y C 2.051 178.027 175.900 0.127 0.000 1.156 52 Y CA 1.155 59.309 58.100 0.090 0.000 1.182 52 Y CB -0.412 38.098 38.460 0.083 0.000 0.979 52 Y HN 0.195 nan 8.280 nan 0.000 0.521 53 F N 0.215 120.201 119.950 0.061 0.000 2.069 53 F HA -0.306 4.221 4.527 0.000 0.000 0.298 53 F C 2.035 177.814 175.800 -0.034 0.000 1.113 53 F CA 1.844 59.845 58.000 0.002 0.000 1.214 53 F CB -0.419 38.622 39.000 0.068 0.000 0.978 53 F HN 0.022 nan 8.300 nan 0.000 0.474 54 M N 0.224 119.854 119.600 0.049 0.000 2.159 54 M HA -0.169 4.311 4.480 0.000 0.000 0.263 54 M C 2.142 178.354 176.300 -0.146 0.000 1.063 54 M CA 1.624 56.889 55.300 -0.059 0.000 1.110 54 M CB -1.460 31.189 32.600 0.082 0.000 1.374 54 M HN 0.273 nan 8.290 nan 0.000 0.411 55 E N 0.626 120.744 120.200 -0.136 0.000 2.072 55 E HA -0.144 4.206 4.350 0.000 0.000 0.191 55 E C 2.057 178.510 176.600 -0.245 0.000 0.985 55 E CA 1.418 57.723 56.400 -0.160 0.000 0.801 55 E CB 0.014 29.632 29.700 -0.138 0.000 0.750 55 E HN 0.194 nan 8.360 nan 0.000 0.452 56 R N 0.084 120.350 120.500 -0.389 0.000 2.115 56 R HA -0.038 4.302 4.340 0.000 0.000 0.226 56 R C 2.337 178.541 176.300 -0.160 0.000 1.100 56 R CA 0.853 56.747 56.100 -0.344 0.000 0.980 56 R CB -1.138 28.917 30.300 -0.409 0.000 0.875 56 R HN 0.309 nan 8.270 nan 0.000 0.445 57 L N 1.555 122.589 121.223 -0.314 0.000 2.046 57 L HA -0.116 4.224 4.340 0.000 0.000 0.208 57 L C 2.485 179.291 176.870 -0.108 0.000 1.077 57 L CA 1.819 56.497 54.840 -0.270 0.000 0.747 57 L CB -0.536 41.233 42.059 -0.484 0.000 0.896 57 L HN 0.030 nan 8.230 nan 0.000 0.432 58 R N -1.608 118.823 120.500 -0.115 0.000 2.081 58 R HA -0.269 4.071 4.340 0.000 0.000 0.235 58 R C 2.454 178.712 176.300 -0.071 0.000 1.131 58 R CA 1.792 57.849 56.100 -0.072 0.000 0.960 58 R CB -0.548 29.715 30.300 -0.062 0.000 0.856 58 R HN 0.650 nan 8.270 nan 0.000 0.436 59 H N -0.501 118.443 119.070 -0.209 0.000 2.290 59 H HA -0.193 4.363 4.556 0.000 0.000 0.298 59 H C 1.544 176.696 175.328 -0.294 0.000 1.087 59 H CA 2.525 58.395 56.048 -0.296 0.000 1.291 59 H CB -0.515 28.965 29.762 -0.470 0.000 1.369 59 H HN 0.321 nan 8.280 nan 0.000 0.492 60 Y N 0.001 120.194 120.300 -0.178 0.000 2.352 60 Y HA -0.053 4.497 4.550 0.000 0.000 0.292 60 Y C 2.792 178.603 175.900 -0.148 0.000 1.136 60 Y CA 0.902 58.888 58.100 -0.191 0.000 1.227 60 Y CB -0.029 38.387 38.460 -0.073 0.000 0.991 60 Y HN 0.117 nan 8.280 nan 0.000 0.545 61 R N -0.133 120.369 120.500 0.002 0.000 2.096 61 R HA -0.176 4.164 4.340 0.000 0.000 0.235 61 R C 2.160 178.430 176.300 -0.050 0.000 1.127 61 R CA 1.220 57.311 56.100 -0.016 0.000 0.968 61 R CB -0.120 30.166 30.300 -0.025 0.000 0.861 61 R HN 0.343 nan 8.270 nan 0.000 0.440 62 Q N 0.159 119.898 119.800 -0.102 0.000 2.119 62 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 62 Q C 2.051 177.987 176.000 -0.107 0.000 0.972 62 Q CA 1.084 56.824 55.803 -0.107 0.000 0.847 62 Q CB -0.085 28.572 28.738 -0.135 0.000 0.903 62 Q HN 0.218 nan 8.270 nan 0.000 0.433 63 L N 0.621 121.754 121.223 -0.151 0.000 2.191 63 L HA -0.092 4.248 4.340 0.000 0.000 0.212 63 L C 2.231 179.089 176.870 -0.020 0.000 1.103 63 L CA 1.267 56.050 54.840 -0.095 0.000 0.769 63 L CB -0.734 41.269 42.059 -0.092 0.000 0.908 63 L HN 0.031 nan 8.230 nan 0.000 0.438 64 S N -0.553 115.141 115.700 -0.009 0.000 2.399 64 S HA -0.116 4.354 4.470 0.000 0.000 0.231 64 S C 1.901 176.496 174.600 -0.008 0.000 1.022 64 S CA 0.876 59.077 58.200 0.002 0.000 0.983 64 S CB -0.337 62.859 63.200 -0.007 0.000 0.803 64 S HN 0.398 nan 8.310 nan 0.000 0.480 65 L N 1.159 122.370 121.223 -0.019 0.000 2.353 65 L HA -0.146 4.194 4.340 0.000 0.000 0.220 65 L C 2.316 179.179 176.870 -0.012 0.000 1.133 65 L CA 0.988 55.818 54.840 -0.018 0.000 0.798 65 L CB -0.573 41.471 42.059 -0.025 0.000 0.922 65 L HN 0.415 nan 8.230 nan 0.000 0.445 66 Q N -0.349 119.445 119.800 -0.009 0.000 2.398 66 Q HA 0.159 4.499 4.340 0.000 0.000 0.204 66 Q C 0.362 176.363 176.000 0.002 0.000 0.932 66 Q CA 0.285 56.085 55.803 -0.004 0.000 0.916 66 Q CB 0.371 29.107 28.738 -0.002 0.000 1.024 66 Q HN 0.456 nan 8.270 nan 0.000 0.504 67 L N 2.311 123.541 121.223 0.011 0.000 2.352 67 L HA 0.419 4.759 4.340 0.000 0.000 0.269 67 L C -2.099 174.785 176.870 0.024 0.000 1.034 67 L CA -2.411 52.442 54.840 0.022 0.000 0.806 67 L CB 0.490 42.578 42.059 0.049 0.000 1.244 67 L HN -0.094 nan 8.230 nan 0.000 0.447 68 P HA 0.180 nan 4.420 nan 0.000 0.276 68 P C -0.487 176.896 177.300 0.139 0.000 1.230 68 P CA -0.330 62.795 63.100 0.042 0.000 0.776 68 P CB 0.763 32.437 31.700 -0.043 0.000 0.888 69 K N 1.868 122.320 120.400 0.086 0.000 2.187 69 K HA 0.242 4.562 4.320 0.000 0.000 0.247 69 K C 1.818 178.487 176.600 0.115 0.000 1.019 69 K CA 0.392 56.712 56.287 0.055 0.000 0.893 69 K CB -1.121 31.388 32.500 0.015 0.000 1.025 69 K HN 0.601 nan 8.250 nan 0.000 0.500 70 G N 0.141 108.917 108.800 -0.039 0.000 2.440 70 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 70 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 70 G C 1.358 176.272 174.900 0.024 0.000 1.154 70 G CA 1.573 46.595 45.100 -0.130 0.000 0.767 70 G HN 1.270 nan 8.290 nan 0.000 0.552 71 S N 0.471 116.185 115.700 0.023 0.000 2.930 71 S HA 0.357 4.827 4.470 0.000 0.000 0.257 71 S C -0.631 174.003 174.600 0.057 0.000 1.208 71 S CA -0.489 57.732 58.200 0.034 0.000 1.233 71 S CB 0.088 63.294 63.200 0.008 0.000 0.900 71 S HN 0.193 nan 8.310 nan 0.000 0.472 72 D N 1.247 121.713 120.400 0.110 0.000 2.374 72 D HA 0.444 5.084 4.640 0.000 0.000 0.239 72 D C -1.889 174.444 176.300 0.055 0.000 0.991 72 D CA -2.103 51.941 54.000 0.073 0.000 0.960 72 D CB 1.576 42.417 40.800 0.068 0.000 1.284 72 D HN -0.124 nan 8.370 nan 0.000 0.512 73 P HA -0.156 nan 4.420 nan 0.000 0.216 73 P C 0.861 178.132 177.300 -0.049 0.000 1.153 73 P CA 1.479 64.572 63.100 -0.012 0.000 0.858 73 P CB 0.152 31.839 31.700 -0.022 0.000 0.789 74 A N -1.607 121.137 122.820 -0.127 0.000 1.986 74 A HA -0.214 4.106 4.320 0.000 0.000 0.220 74 A C 1.325 178.714 177.584 -0.324 0.000 1.171 74 A CA 1.628 53.500 52.037 -0.276 0.000 0.640 74 A CB -1.718 17.013 19.000 -0.448 0.000 0.811 74 A HN 0.228 nan 8.150 nan 0.000 0.451 75 Y N -0.520 119.776 120.300 -0.008 0.000 2.571 75 Y HA 0.275 4.825 4.550 -0.000 0.000 0.275 75 Y C 0.875 176.773 175.900 -0.004 0.000 1.179 75 Y CA -0.432 57.665 58.100 -0.005 0.000 1.242 75 Y CB 0.159 38.610 38.460 -0.014 0.000 1.126 75 Y HN 0.252 nan 8.280 nan 0.000 0.524 76 Q N 0.000 119.857 119.800 0.095 0.000 2.315 76 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 76 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 76 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 76 Q HN 0.000 nan 8.270 nan 0.000 0.481