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 2o3l_1_B DATA FIRST_RESID 14 DATA SEQUENCE EYKXXXARVA ALPEDYQFVF KKIQNYXWNF SAGNGXDXLH IQYELIDLFE DATA SEQUENCE AGAAEGRQVL DITGEDVASF ADELVANAKT Y 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.650 176.600 0.083 0.000 1.382 14 E CA 0.000 56.435 56.400 0.058 0.000 0.976 14 E CB 0.000 29.738 29.700 0.063 0.000 0.812 15 Y N 3.449 123.761 120.300 0.020 0.000 2.436 15 Y HA 0.465 5.012 4.550 -0.006 0.000 0.336 15 Y C 0.112 176.028 175.900 0.027 0.000 1.049 15 Y CA -0.053 58.064 58.100 0.028 0.000 1.294 15 Y CB 0.853 39.333 38.460 0.033 0.000 1.179 15 Y HN 0.085 nan 8.280 nan 0.000 0.520 21 R N 0.393 120.803 120.500 -0.150 0.000 2.092 21 R HA 0.012 4.349 4.340 -0.005 0.000 0.231 21 R C 1.837 178.029 176.300 -0.179 0.000 1.119 21 R CA 1.571 57.579 56.100 -0.153 0.000 0.970 21 R CB -0.287 29.919 30.300 -0.156 0.000 0.864 21 R HN 0.342 nan 8.270 nan 0.000 0.440 22 V N 1.110 120.865 119.914 -0.264 0.000 2.343 22 V HA -0.232 3.885 4.120 -0.005 0.000 0.247 22 V C 2.343 178.344 176.094 -0.155 0.000 1.051 22 V CA 1.995 64.095 62.300 -0.333 0.000 1.036 22 V CB -0.630 30.852 31.823 -0.567 0.000 0.654 22 V HN 0.408 nan 8.190 nan 0.000 0.451 23 A N -0.309 122.444 122.820 -0.111 0.000 2.121 23 A HA 0.079 4.396 4.320 -0.005 0.000 0.218 23 A C 2.217 179.776 177.584 -0.043 0.000 1.154 23 A CA 1.527 53.532 52.037 -0.052 0.000 0.679 23 A CB -0.434 18.542 19.000 -0.041 0.000 0.795 23 A HN 0.568 nan 8.150 nan 0.000 0.458 24 A N -0.762 122.021 122.820 -0.062 0.000 2.218 24 A HA 0.437 4.754 4.320 -0.005 0.000 0.209 24 A C 0.905 178.457 177.584 -0.053 0.000 1.168 24 A CA -0.154 51.852 52.037 -0.053 0.000 0.804 24 A CB -0.284 18.679 19.000 -0.062 0.000 0.834 24 A HN 0.433 nan 8.150 nan 0.000 0.482 25 L N 0.363 121.555 121.223 -0.052 0.000 2.453 25 L HA 0.250 4.587 4.340 -0.005 0.000 0.261 25 L C -2.172 174.706 176.870 0.013 0.000 1.179 25 L CA -2.090 52.720 54.840 -0.050 0.000 0.813 25 L CB 0.122 42.175 42.059 -0.009 0.000 1.110 25 L HN 0.009 nan 8.230 nan 0.000 0.466 26 P HA -0.053 nan 4.420 nan 0.000 0.268 26 P C 0.590 177.984 177.300 0.156 0.000 1.208 26 P CA 0.028 63.192 63.100 0.107 0.000 0.777 26 P CB 0.613 32.422 31.700 0.181 0.000 0.875 27 E N 0.780 121.045 120.200 0.109 0.000 2.118 27 E HA -0.216 4.131 4.350 -0.005 0.000 0.195 27 E C 1.261 177.945 176.600 0.140 0.000 0.992 27 E CA 1.824 58.290 56.400 0.111 0.000 0.804 27 E CB -0.809 28.929 29.700 0.064 0.000 0.741 27 E HN 0.495 nan 8.360 nan 0.000 0.458 28 D N -1.212 119.244 120.400 0.093 0.000 2.144 28 D HA -0.074 4.563 4.640 -0.005 0.000 0.200 28 D C 1.734 178.059 176.300 0.041 0.000 0.978 28 D CA 1.033 55.052 54.000 0.031 0.000 0.833 28 D CB -0.382 40.364 40.800 -0.091 0.000 0.961 28 D HN 0.479 nan 8.370 nan 0.000 0.470 29 Y N 1.466 121.768 120.300 0.003 0.000 2.200 29 Y HA -0.131 4.416 4.550 -0.006 0.000 0.290 29 Y C 2.631 178.648 175.900 0.194 0.000 1.137 29 Y CA 1.101 59.176 58.100 -0.043 0.000 1.163 29 Y CB -0.150 38.249 38.460 -0.102 0.000 0.988 29 Y HN -0.005 nan 8.280 nan 0.000 0.518 30 Q N -0.999 119.001 119.800 0.334 0.000 2.061 30 Q HA -0.239 4.097 4.340 -0.005 0.000 0.204 30 Q C 2.128 178.325 176.000 0.328 0.000 0.984 30 Q CA 1.946 57.922 55.803 0.288 0.000 0.846 30 Q CB -0.542 28.309 28.738 0.188 0.000 0.902 30 Q HN 0.530 nan 8.270 nan 0.000 0.421 31 F N 0.654 120.698 119.950 0.156 0.000 2.134 31 F HA -0.212 4.311 4.527 -0.006 0.000 0.299 31 F C 1.945 177.848 175.800 0.172 0.000 1.097 31 F CA 1.081 59.161 58.000 0.133 0.000 1.264 31 F CB -0.033 39.009 39.000 0.070 0.000 1.001 31 F HN -0.191 nan 8.300 nan 0.000 0.479 32 V N -0.324 119.743 119.914 0.254 0.000 2.407 32 V HA -0.236 3.881 4.120 -0.005 0.000 0.245 32 V C 2.135 178.406 176.094 0.296 0.000 1.041 32 V CA 1.724 64.141 62.300 0.195 0.000 1.040 32 V CB -0.907 31.021 31.823 0.175 0.000 0.671 32 V HN 0.406 nan 8.190 nan 0.000 0.455 33 F N 1.861 122.019 119.950 0.347 0.000 2.091 33 F HA -0.271 4.253 4.527 -0.006 0.000 0.299 33 F C 2.564 178.431 175.800 0.111 0.000 1.103 33 F CA 2.344 60.513 58.000 0.281 0.000 1.228 33 F CB -0.243 38.941 39.000 0.306 0.000 0.984 33 F HN -0.018 nan 8.300 nan 0.000 0.477 34 K N -0.074 120.513 120.400 0.311 0.000 2.097 34 K HA -0.162 4.155 4.320 -0.005 0.000 0.205 34 K C 1.999 178.615 176.600 0.026 0.000 1.050 34 K CA 1.403 57.789 56.287 0.166 0.000 0.938 34 K CB -0.644 31.923 32.500 0.111 0.000 0.718 34 K HN 0.446 nan 8.250 nan 0.000 0.442 35 K N 0.629 120.976 120.400 -0.089 0.000 2.097 35 K HA -0.017 4.300 4.320 -0.005 0.000 0.206 35 K C 2.082 178.706 176.600 0.039 0.000 1.049 35 K CA 1.490 57.723 56.287 -0.089 0.000 0.933 35 K CB -0.226 32.139 32.500 -0.223 0.000 0.717 35 K HN 0.222 nan 8.250 nan 0.000 0.442 36 I N 1.022 121.599 120.570 0.011 0.000 2.252 36 I HA -0.283 3.884 4.170 -0.005 0.000 0.245 36 I C 2.435 178.538 176.117 -0.023 0.000 1.102 36 I CA 1.277 62.570 61.300 -0.013 0.000 1.385 36 I CB -0.227 37.703 38.000 -0.117 0.000 1.064 36 I HN 0.298 nan 8.210 nan 0.000 0.414 37 Q N 0.336 120.091 119.800 -0.075 0.000 2.084 37 Q HA -0.234 4.103 4.340 -0.005 0.000 0.202 37 Q C 2.113 178.188 176.000 0.124 0.000 0.978 37 Q CA 1.592 57.374 55.803 -0.034 0.000 0.844 37 Q CB -0.353 28.436 28.738 0.084 0.000 0.898 37 Q HN 0.507 nan 8.270 nan 0.000 0.426 38 N N 0.032 118.834 118.700 0.169 0.000 2.120 38 N HA -0.171 4.566 4.740 -0.005 0.000 0.188 38 N C 0.632 176.231 175.510 0.147 0.000 1.024 38 N CA 0.577 53.736 53.050 0.181 0.000 0.852 38 N CB -0.060 38.503 38.487 0.128 0.000 1.003 38 N HN 0.131 nan 8.380 nan 0.000 0.424 42 N N 0.066 118.619 118.700 -0.245 0.000 2.482 42 N HA 0.119 4.856 4.740 -0.005 0.000 0.179 42 N C 0.519 175.548 175.510 -0.802 0.000 1.039 42 N CA 1.035 53.686 53.050 -0.665 0.000 0.884 42 N CB 0.099 37.900 38.487 -1.144 0.000 1.113 42 N HN -0.019 nan 8.380 nan 0.000 0.440 43 F N 0.427 120.158 119.950 -0.365 0.000 2.724 43 F HA 0.298 4.822 4.527 -0.004 0.000 0.310 43 F C 0.837 176.384 175.800 -0.422 0.000 1.107 43 F CA -0.685 57.031 58.000 -0.474 0.000 1.218 43 F CB 0.104 38.627 39.000 -0.795 0.000 1.042 43 F HN -0.199 nan 8.300 nan 0.000 0.540 44 S N -0.171 115.421 115.700 -0.181 0.000 2.648 44 S HA 0.787 5.254 4.470 -0.005 0.000 0.305 44 S C 0.530 175.099 174.600 -0.052 0.000 1.094 44 S CA -0.195 57.962 58.200 -0.072 0.000 0.983 44 S CB 2.015 65.187 63.200 -0.046 0.000 1.101 44 S HN 0.055 nan 8.310 nan 0.000 0.514 45 A N 0.841 123.645 122.820 -0.026 0.000 2.370 45 A HA 0.548 4.865 4.320 -0.005 0.000 0.238 45 A C 1.053 178.611 177.584 -0.043 0.000 1.289 45 A CA -0.091 51.930 52.037 -0.025 0.000 0.885 45 A CB -1.169 17.826 19.000 -0.009 0.000 0.961 45 A HN 1.205 nan 8.150 nan 0.000 0.499 46 G N 1.130 109.885 108.800 -0.075 0.000 2.398 46 G HA2 0.328 4.285 3.960 -0.005 0.000 0.246 46 G HA3 0.328 4.285 3.960 -0.005 0.000 0.246 46 G C 0.116 174.945 174.900 -0.118 0.000 1.289 46 G CA -0.044 44.991 45.100 -0.108 0.000 0.869 46 G HN 0.672 nan 8.290 nan 0.000 0.543 47 N N 1.163 119.805 118.700 -0.096 0.000 2.476 47 N HA 0.574 5.311 4.740 -0.005 0.000 0.287 47 N C 0.896 176.323 175.510 -0.140 0.000 1.262 47 N CA -0.026 52.971 53.050 -0.087 0.000 0.980 47 N CB 0.002 38.460 38.487 -0.048 0.000 1.163 47 N HN 0.560 nan 8.380 nan 0.000 0.592 53 H N 0.786 119.918 119.070 0.104 0.000 2.353 53 H HA -0.044 4.510 4.556 -0.004 0.000 0.300 53 H C 2.120 177.489 175.328 0.068 0.000 1.090 53 H CA 1.985 58.096 56.048 0.104 0.000 1.327 53 H CB 0.328 30.102 29.762 0.020 0.000 1.383 53 H HN 0.238 nan 8.280 nan 0.000 0.508 54 I N 0.778 121.402 120.570 0.090 0.000 2.179 54 I HA -0.293 3.874 4.170 -0.005 0.000 0.242 54 I C 2.304 178.380 176.117 -0.068 0.000 1.088 54 I CA 1.364 62.639 61.300 -0.042 0.000 1.357 54 I CB -0.259 37.655 38.000 -0.144 0.000 1.051 54 I HN 0.345 nan 8.210 nan 0.000 0.409 55 Q N -0.344 119.416 119.800 -0.068 0.000 2.084 55 Q HA -0.224 4.113 4.340 -0.005 0.000 0.202 55 Q C 2.211 178.226 176.000 0.026 0.000 0.978 55 Q CA 1.739 57.518 55.803 -0.039 0.000 0.844 55 Q CB -0.217 28.496 28.738 -0.042 0.000 0.898 55 Q HN 0.507 nan 8.270 nan 0.000 0.426 56 Y N 1.000 121.352 120.300 0.088 0.000 2.224 56 Y HA -0.180 4.368 4.550 -0.004 0.000 0.289 56 Y C 2.329 178.266 175.900 0.062 0.000 1.146 56 Y CA 0.989 59.142 58.100 0.088 0.000 1.182 56 Y CB 0.092 38.609 38.460 0.094 0.000 0.983 56 Y HN 0.085 nan 8.280 nan 0.000 0.524 57 E N -0.332 119.968 120.200 0.167 0.000 2.046 57 E HA -0.165 4.182 4.350 -0.005 0.000 0.190 57 E C 2.227 178.853 176.600 0.043 0.000 0.982 57 E CA 0.750 57.202 56.400 0.088 0.000 0.800 57 E CB -0.522 29.199 29.700 0.034 0.000 0.756 57 E HN 0.343 nan 8.360 nan 0.000 0.449 58 L N 1.139 122.339 121.223 -0.037 0.000 2.083 58 L HA -0.118 4.219 4.340 -0.005 0.000 0.209 58 L C 2.216 179.030 176.870 -0.092 0.000 1.083 58 L CA 1.270 55.981 54.840 -0.216 0.000 0.752 58 L CB -0.308 41.493 42.059 -0.430 0.000 0.899 58 L HN 0.064 nan 8.230 nan 0.000 0.433 59 I N -0.999 119.655 120.570 0.142 0.000 2.439 59 I HA -0.219 3.948 4.170 -0.005 0.000 0.251 59 I C 1.896 178.087 176.117 0.124 0.000 1.139 59 I CA 0.802 62.183 61.300 0.136 0.000 1.438 59 I CB -0.471 37.555 38.000 0.043 0.000 1.085 59 I HN 0.242 nan 8.210 nan 0.000 0.427 60 D N 1.062 121.535 120.400 0.121 0.000 2.097 60 D HA -0.140 4.497 4.640 -0.005 0.000 0.195 60 D C 2.345 178.731 176.300 0.144 0.000 0.989 60 D CA 1.254 55.324 54.000 0.116 0.000 0.827 60 D CB -0.211 40.654 40.800 0.108 0.000 0.966 60 D HN 0.262 nan 8.370 nan 0.000 0.456 61 L N -0.127 121.204 121.223 0.180 0.000 2.017 61 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 61 L C 2.415 179.553 176.870 0.446 0.000 1.073 61 L CA 0.883 55.891 54.840 0.280 0.000 0.745 61 L CB -0.200 42.053 42.059 0.323 0.000 0.894 61 L HN -0.023 nan 8.230 nan 0.000 0.432 62 F N 0.214 120.264 119.950 0.167 0.000 2.206 62 F HA -0.142 4.381 4.527 -0.006 0.000 0.298 62 F C 2.556 178.257 175.800 -0.164 0.000 1.090 62 F CA 0.915 58.991 58.000 0.126 0.000 1.323 62 F CB -0.784 38.385 39.000 0.281 0.000 1.028 62 F HN 0.140 nan 8.300 nan 0.000 0.492 63 E N -0.095 120.170 120.200 0.108 0.000 2.110 63 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 63 E C 2.371 178.946 176.600 -0.041 0.000 0.988 63 E CA 0.990 57.370 56.400 -0.033 0.000 0.804 63 E CB -0.220 29.479 29.700 -0.002 0.000 0.745 63 E HN 0.302 nan 8.360 nan 0.000 0.458 64 A N 1.109 123.948 122.820 0.033 0.000 1.873 64 A HA -0.064 4.253 4.320 -0.005 0.000 0.215 64 A C 2.411 180.007 177.584 0.019 0.000 1.186 64 A CA 1.601 53.658 52.037 0.034 0.000 0.616 64 A CB -1.055 17.988 19.000 0.071 0.000 0.823 64 A HN 0.354 nan 8.150 nan 0.000 0.442 65 G N -0.408 108.420 108.800 0.047 0.000 2.421 65 G HA2 0.001 3.958 3.960 -0.005 0.000 0.216 65 G HA3 0.001 3.958 3.960 -0.005 0.000 0.216 65 G C 1.783 176.661 174.900 -0.037 0.000 1.171 65 G CA 1.539 46.684 45.100 0.075 0.000 0.775 65 G HN 0.796 nan 8.290 nan 0.000 0.543 66 A N 1.250 123.855 122.820 -0.359 0.000 1.908 66 A HA 0.199 4.516 4.320 -0.005 0.000 0.218 66 A C 2.816 180.312 177.584 -0.147 0.000 1.181 66 A CA 2.404 54.210 52.037 -0.386 0.000 0.627 66 A CB -0.851 17.779 19.000 -0.616 0.000 0.818 66 A HN 0.881 nan 8.150 nan 0.000 0.445 67 A N -0.352 122.402 122.820 -0.110 0.000 1.972 67 A HA -0.136 4.181 4.320 -0.005 0.000 0.219 67 A C 1.751 179.320 177.584 -0.026 0.000 1.169 67 A CA 1.532 53.536 52.037 -0.055 0.000 0.635 67 A CB -0.348 18.630 19.000 -0.038 0.000 0.810 67 A HN 0.540 nan 8.150 nan 0.000 0.446 68 E N -1.022 119.170 120.200 -0.013 0.000 2.502 68 E HA 0.149 4.496 4.350 -0.005 0.000 0.194 68 E C 1.123 177.730 176.600 0.011 0.000 1.062 68 E CA 0.558 56.962 56.400 0.005 0.000 0.867 68 E CB -0.285 29.427 29.700 0.019 0.000 0.888 68 E HN 0.776 nan 8.360 nan 0.000 0.510 69 G N 2.796 111.602 108.800 0.009 0.000 2.198 69 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.260 69 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.260 69 G C 0.247 175.176 174.900 0.049 0.000 1.025 69 G CA 0.764 45.879 45.100 0.024 0.000 0.769 69 G HN 0.287 nan 8.290 nan 0.000 0.507 70 R N -0.089 120.459 120.500 0.080 0.000 2.500 70 R HA 0.505 4.842 4.340 -0.005 0.000 0.277 70 R C 0.560 176.927 176.300 0.111 0.000 1.026 70 R CA -0.594 55.554 56.100 0.079 0.000 1.058 70 R CB 0.491 30.835 30.300 0.074 0.000 1.078 70 R HN 0.399 nan 8.270 nan 0.000 0.509 71 Q N 1.712 121.513 119.800 0.000 0.000 2.314 71 Q HA 0.012 4.349 4.340 -0.005 0.000 0.258 71 Q C 0.965 176.790 176.000 -0.293 0.000 0.954 71 Q CA -0.195 55.540 55.803 -0.114 0.000 0.890 71 Q CB 1.861 30.532 28.738 -0.112 0.000 1.210 71 Q HN 0.581 nan 8.270 nan 0.000 0.410 72 V N 4.707 124.190 119.914 -0.719 0.000 2.380 72 V HA -0.268 3.849 4.120 -0.005 0.000 0.251 72 V C 1.557 177.336 176.094 -0.524 0.000 1.063 72 V CA 1.914 63.574 62.300 -1.066 0.000 1.055 72 V CB -0.244 30.656 31.823 -1.537 0.000 0.657 72 V HN 0.756 nan 8.190 nan 0.000 0.455 73 L N -0.296 120.718 121.223 -0.348 0.000 2.465 73 L HA -0.071 4.266 4.340 -0.005 0.000 0.224 73 L C 2.172 178.930 176.870 -0.185 0.000 1.145 73 L CA 1.066 55.764 54.840 -0.235 0.000 0.834 73 L CB -0.762 41.200 42.059 -0.161 0.000 0.944 73 L HN 0.339 nan 8.230 nan 0.000 0.451 74 D N 0.671 120.974 120.400 -0.162 0.000 2.149 74 D HA -0.156 4.481 4.640 -0.005 0.000 0.198 74 D C 2.200 178.437 176.300 -0.106 0.000 0.990 74 D CA 1.372 55.309 54.000 -0.105 0.000 0.839 74 D CB 0.095 40.855 40.800 -0.066 0.000 0.948 74 D HN 0.347 nan 8.370 nan 0.000 0.460 75 I N 0.308 120.795 120.570 -0.138 0.000 2.494 75 I HA -0.142 4.025 4.170 -0.005 0.000 0.250 75 I C 2.347 178.282 176.117 -0.304 0.000 1.112 75 I CA 1.232 62.462 61.300 -0.117 0.000 1.438 75 I CB -0.147 37.847 38.000 -0.010 0.000 1.111 75 I HN 0.035 nan 8.210 nan 0.000 0.431 76 T N -1.470 112.805 114.554 -0.465 0.000 3.014 76 T HA 0.325 4.672 4.350 -0.005 0.000 0.263 76 T C 1.157 175.571 174.700 -0.477 0.000 1.078 76 T CA 0.396 61.956 62.100 -0.901 0.000 1.135 76 T CB -0.217 68.229 68.868 -0.703 0.000 0.895 76 T HN 0.505 nan 8.240 nan 0.000 0.480 77 G N 0.454 109.103 108.800 -0.251 0.000 2.787 77 G HA2 0.094 4.051 3.960 -0.005 0.000 0.685 77 G HA3 0.094 4.051 3.960 -0.005 0.000 0.685 77 G C 0.483 175.318 174.900 -0.108 0.000 1.437 77 G CA 0.467 45.489 45.100 -0.130 0.000 0.872 77 G HN 0.661 nan 8.290 nan 0.000 0.566 78 E N -0.140 120.021 120.200 -0.065 0.000 2.085 78 E HA -0.069 4.278 4.350 -0.005 0.000 0.194 78 E C 1.431 178.016 176.600 -0.025 0.000 0.994 78 E CA 1.864 58.237 56.400 -0.045 0.000 0.801 78 E CB -0.172 29.509 29.700 -0.031 0.000 0.743 78 E HN 0.939 nan 8.360 nan 0.000 0.453 79 D N 0.351 120.742 120.400 -0.016 0.000 2.435 79 D HA 0.180 4.817 4.640 -0.005 0.000 0.230 79 D C 0.923 177.231 176.300 0.014 0.000 1.215 79 D CA -0.109 53.888 54.000 -0.004 0.000 0.947 79 D CB 0.869 41.666 40.800 -0.005 0.000 1.048 79 D HN 0.081 nan 8.370 nan 0.000 0.512 80 V N 3.738 123.661 119.914 0.014 0.000 2.453 80 V HA -0.178 3.939 4.120 -0.005 0.000 0.247 80 V C 2.425 178.508 176.094 -0.017 0.000 1.048 80 V CA 1.791 64.125 62.300 0.056 0.000 1.049 80 V CB -0.484 31.372 31.823 0.055 0.000 0.672 80 V HN 0.609 nan 8.190 nan 0.000 0.457 81 A N -0.365 122.376 122.820 -0.132 0.000 1.898 81 A HA -0.215 4.102 4.320 -0.005 0.000 0.216 81 A C 2.569 179.896 177.584 -0.430 0.000 1.181 81 A CA 2.089 53.872 52.037 -0.423 0.000 0.620 81 A CB -0.766 18.080 19.000 -0.258 0.000 0.819 81 A HN 0.492 nan 8.150 nan 0.000 0.442 82 S N -1.328 114.269 115.700 -0.171 0.000 2.370 82 S HA -0.191 4.276 4.470 -0.005 0.000 0.226 82 S C 1.803 176.373 174.600 -0.050 0.000 1.033 82 S CA 1.728 59.872 58.200 -0.093 0.000 1.011 82 S CB -0.571 62.615 63.200 -0.023 0.000 0.852 82 S HN 0.561 nan 8.310 nan 0.000 0.457 83 F N 2.563 122.429 119.950 -0.140 0.000 2.069 83 F HA -0.028 4.496 4.527 -0.006 0.000 0.298 83 F C 2.429 178.148 175.800 -0.135 0.000 1.113 83 F CA 1.420 59.360 58.000 -0.101 0.000 1.214 83 F CB -1.184 37.782 39.000 -0.056 0.000 0.978 83 F HN 0.281 nan 8.300 nan 0.000 0.474 84 A N -0.477 122.171 122.820 -0.286 0.000 1.933 84 A HA -0.249 4.068 4.320 -0.005 0.000 0.218 84 A C 1.936 179.340 177.584 -0.300 0.000 1.175 84 A CA 2.075 53.885 52.037 -0.379 0.000 0.628 84 A CB -1.273 17.497 19.000 -0.382 0.000 0.814 84 A HN 0.519 nan 8.150 nan 0.000 0.444 85 D N -0.653 119.552 120.400 -0.325 0.000 2.117 85 D HA -0.139 4.498 4.640 -0.005 0.000 0.197 85 D C 1.923 178.173 176.300 -0.084 0.000 0.987 85 D CA 1.395 55.347 54.000 -0.080 0.000 0.829 85 D CB -0.036 40.726 40.800 -0.064 0.000 0.961 85 D HN 0.387 nan 8.370 nan 0.000 0.460 86 E N 0.102 120.216 120.200 -0.143 0.000 2.110 86 E HA -0.129 4.218 4.350 -0.005 0.000 0.193 86 E C 2.466 178.945 176.600 -0.202 0.000 0.988 86 E CA 0.292 56.609 56.400 -0.138 0.000 0.804 86 E CB -0.302 29.336 29.700 -0.103 0.000 0.745 86 E HN 0.433 nan 8.360 nan 0.000 0.458 87 L N 0.496 121.507 121.223 -0.353 0.000 2.013 87 L HA -0.217 4.120 4.340 -0.005 0.000 0.212 87 L C 2.553 179.313 176.870 -0.183 0.000 1.073 87 L CA 1.107 55.746 54.840 -0.335 0.000 0.753 87 L CB -0.564 41.215 42.059 -0.467 0.000 0.890 87 L HN 0.015 nan 8.230 nan 0.000 0.432 88 V N -0.198 119.635 119.914 -0.134 0.000 2.295 88 V HA -0.280 3.837 4.120 -0.005 0.000 0.246 88 V C 2.734 178.795 176.094 -0.054 0.000 1.049 88 V CA 1.714 63.969 62.300 -0.075 0.000 1.024 88 V CB -1.013 30.791 31.823 -0.031 0.000 0.648 88 V HN 0.498 nan 8.190 nan 0.000 0.447 89 A N 0.248 123.039 122.820 -0.048 0.000 1.948 89 A HA -0.334 3.983 4.320 -0.005 0.000 0.220 89 A C 2.075 179.636 177.584 -0.038 0.000 1.177 89 A CA 2.594 54.611 52.037 -0.032 0.000 0.636 89 A CB -0.902 18.082 19.000 -0.028 0.000 0.815 89 A HN 0.663 nan 8.150 nan 0.000 0.449 90 N N -0.706 117.959 118.700 -0.058 0.000 2.300 90 N HA 0.067 4.804 4.740 -0.005 0.000 0.179 90 N C 1.758 177.241 175.510 -0.046 0.000 1.016 90 N CA 1.040 54.058 53.050 -0.054 0.000 0.876 90 N CB -0.250 38.195 38.487 -0.069 0.000 0.979 90 N HN 0.359 nan 8.380 nan 0.000 0.432 91 A N 1.006 123.799 122.820 -0.044 0.000 1.940 91 A HA -0.176 4.141 4.320 -0.005 0.000 0.219 91 A C 1.970 179.557 177.584 0.005 0.000 1.176 91 A CA 1.353 53.384 52.037 -0.010 0.000 0.631 91 A CB -0.382 18.627 19.000 0.013 0.000 0.814 91 A HN 0.304 nan 8.150 nan 0.000 0.446 92 K N -0.713 119.685 120.400 -0.004 0.000 2.211 92 K HA -0.074 4.243 4.320 -0.005 0.000 0.203 92 K C 1.582 178.181 176.600 -0.003 0.000 1.050 92 K CA 1.570 57.859 56.287 0.003 0.000 0.945 92 K CB -0.193 32.304 32.500 -0.005 0.000 0.732 92 K HN 0.723 nan 8.250 nan 0.000 0.451 93 T N -3.863 110.682 114.554 -0.015 0.000 3.069 93 T HA 0.143 4.490 4.350 -0.005 0.000 0.252 93 T C 0.807 175.487 174.700 -0.035 0.000 1.053 93 T CA 0.171 62.259 62.100 -0.020 0.000 0.964 93 T CB -0.969 67.888 68.868 -0.018 0.000 1.005 93 T HN 0.359 nan 8.240 nan 0.000 0.532 94 Y N 0.000 120.272 120.300 -0.047 0.000 0.000 94 Y HA 0.000 4.547 4.550 -0.005 0.000 0.000 94 Y CA 0.000 58.046 58.100 -0.090 0.000 0.000 94 Y CB 0.000 38.389 38.460 -0.118 0.000 0.000 94 Y HN 0.000 nan 8.280 nan 0.000 0.000