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 2e2i_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCcRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.227 1 M C 0.000 176.392 176.300 0.153 0.000 1.140 1 M CA 0.000 55.423 55.300 0.205 0.000 0.988 1 M CB 0.000 32.712 32.600 0.187 0.000 1.302 2 I N 0.153 120.796 120.570 0.123 0.000 8.987 2 I HA -0.193 3.975 4.170 -0.003 0.000 0.126 2 I C -0.510 175.450 176.117 -0.261 0.000 1.864 2 I CA 0.772 62.051 61.300 -0.035 0.000 2.042 2 I CB -0.172 37.810 38.000 -0.031 0.000 3.930 2 I HN 0.217 nan 8.210 nan 0.000 0.170 3 V N 8.316 127.837 119.914 -0.655 0.000 2.529 3 V HA 0.181 4.299 4.120 -0.003 0.000 0.292 3 V C -1.720 174.125 176.094 -0.413 0.000 1.028 3 V CA -1.122 60.658 62.300 -0.866 0.000 1.074 3 V CB 0.187 31.565 31.823 -0.742 0.000 0.958 3 V HN 0.738 nan 8.190 nan 0.000 0.481 4 P HA -0.054 nan 4.420 nan 0.000 0.249 4 P C -0.054 177.112 177.300 -0.223 0.000 1.140 4 P CA 0.190 63.130 63.100 -0.266 0.000 0.803 4 P CB -0.246 31.182 31.700 -0.452 0.000 0.745 5 V N 5.563 125.398 119.914 -0.131 0.000 2.699 5 V HA -0.199 3.919 4.120 -0.003 0.000 0.296 5 V C 1.073 177.115 176.094 -0.086 0.000 1.030 5 V CA 0.440 62.691 62.300 -0.081 0.000 1.219 5 V CB -1.411 30.390 31.823 -0.037 0.000 0.848 5 V HN 0.700 nan 8.190 nan 0.000 0.468 6 R N 1.424 121.868 120.500 -0.092 0.000 1.324 6 R HA -0.150 4.189 4.340 -0.003 0.000 0.410 6 R C 0.053 176.275 176.300 -0.130 0.000 1.331 6 R CA 0.503 56.557 56.100 -0.076 0.000 1.209 6 R CB -1.024 29.260 30.300 -0.025 0.000 3.484 6 R HN 1.162 nan 8.270 nan 0.000 0.489 7 C N 4.621 123.832 119.300 -0.149 0.000 2.585 7 C HA 0.286 4.744 4.460 -0.003 0.000 0.406 7 C C 1.980 176.907 174.990 -0.106 0.000 1.312 7 C CA -0.545 58.329 59.018 -0.240 0.000 1.924 7 C CB -0.655 26.981 27.740 -0.173 0.000 2.578 7 C HN 0.703 nan 8.230 nan 0.000 0.580 8 F N 3.495 123.429 119.950 -0.026 0.000 2.032 8 F HA -0.266 4.259 4.527 -0.003 0.000 0.297 8 F C 2.848 178.638 175.800 -0.017 0.000 1.125 8 F CA 2.116 60.104 58.000 -0.020 0.000 1.202 8 F CB -0.792 38.200 39.000 -0.014 0.000 0.958 8 F HN 0.811 nan 8.300 nan 0.000 0.491 9 S N -0.231 115.574 115.700 0.175 0.000 2.382 9 S HA -0.230 4.238 4.470 -0.003 0.000 0.228 9 S C 1.984 176.599 174.600 0.025 0.000 1.027 9 S CA 1.140 59.388 58.200 0.080 0.000 0.991 9 S CB -1.437 61.800 63.200 0.062 0.000 0.823 9 S HN 0.637 nan 8.310 nan 0.000 0.469 10 c N -0.104 118.495 118.600 -0.002 0.000 2.611 10 c HA 0.755 5.324 4.570 -0.003 0.000 0.283 10 c C 2.442 176.527 174.090 -0.008 0.000 1.340 10 c CA 0.504 56.820 56.329 -0.021 0.000 1.716 10 c CB -0.536 41.945 42.510 -0.049 0.000 2.134 10 c HN 0.849 nan 8.230 nan 0.000 0.526 11 G N 0.629 109.425 108.800 -0.007 0.000 2.481 11 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.200 11 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.200 11 G C 0.170 175.060 174.900 -0.017 0.000 1.012 11 G CA 0.152 45.250 45.100 -0.004 0.000 0.676 11 G HN 0.736 nan 8.290 nan 0.000 0.488 12 K N 2.266 122.650 120.400 -0.027 0.000 2.504 12 K HA 0.283 4.602 4.320 -0.003 0.000 0.278 12 K C 1.347 177.925 176.600 -0.037 0.000 1.025 12 K CA 0.429 56.699 56.287 -0.029 0.000 1.093 12 K CB 0.437 32.918 32.500 -0.032 0.000 0.873 12 K HN 0.956 nan 8.250 nan 0.000 0.483 13 V N 3.613 123.510 119.914 -0.027 0.000 2.539 13 V HA -0.075 4.043 4.120 -0.003 0.000 0.294 13 V C 0.974 177.045 176.094 -0.038 0.000 0.994 13 V CA 0.182 62.464 62.300 -0.030 0.000 1.169 13 V CB -0.060 31.753 31.823 -0.016 0.000 0.898 13 V HN 0.593 nan 8.190 nan 0.000 0.471 14 V N 1.783 121.658 119.914 -0.065 0.000 3.635 14 V HA 0.343 4.461 4.120 -0.003 0.000 0.266 14 V C 2.343 178.402 176.094 -0.058 0.000 1.316 14 V CA 0.804 63.064 62.300 -0.067 0.000 1.060 14 V CB -0.598 31.158 31.823 -0.111 0.000 0.820 14 V HN 0.893 nan 8.190 nan 0.000 0.447 15 G N 2.614 111.371 108.800 -0.072 0.000 2.547 15 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.221 15 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.221 15 G C 1.126 176.036 174.900 0.016 0.000 1.140 15 G CA 1.613 46.682 45.100 -0.051 0.000 0.760 15 G HN 0.745 nan 8.290 nan 0.000 0.583 16 D N 0.212 120.628 120.400 0.025 0.000 2.363 16 D HA 0.005 4.644 4.640 -0.003 0.000 0.226 16 D C 1.760 178.109 176.300 0.081 0.000 1.020 16 D CA 0.453 54.483 54.000 0.050 0.000 0.892 16 D CB -0.135 40.684 40.800 0.032 0.000 0.900 16 D HN 0.357 nan 8.370 nan 0.000 0.531 17 K N -0.521 119.940 120.400 0.102 0.000 2.352 17 K HA 0.025 4.343 4.320 -0.003 0.000 0.194 17 K C 1.712 178.444 176.600 0.220 0.000 1.038 17 K CA -0.401 55.964 56.287 0.129 0.000 1.023 17 K CB 0.203 32.762 32.500 0.098 0.000 0.840 17 K HN 0.210 nan 8.250 nan 0.000 0.519 18 W N 3.265 124.570 121.300 0.008 0.000 2.354 18 W HA -0.212 4.447 4.660 -0.002 0.000 0.315 18 W C 1.367 177.954 176.519 0.114 0.000 1.206 18 W CA 1.370 58.742 57.345 0.044 0.000 1.290 18 W CB 0.253 29.708 29.460 -0.010 0.000 1.152 18 W HN 0.049 nan 8.180 nan 0.000 0.489 19 E N 0.179 120.457 120.200 0.130 0.000 2.065 19 E HA -0.234 4.114 4.350 -0.003 0.000 0.201 19 E C 2.107 178.674 176.600 -0.055 0.000 1.016 19 E CA 1.909 58.311 56.400 0.003 0.000 0.818 19 E CB -1.017 28.719 29.700 0.060 0.000 0.749 19 E HN 0.151 nan 8.360 nan 0.000 0.453 20 S N -0.112 115.592 115.700 0.007 0.000 2.423 20 S HA -0.121 4.347 4.470 -0.003 0.000 0.231 20 S C 1.690 176.268 174.600 -0.037 0.000 1.014 20 S CA 0.622 58.817 58.200 -0.009 0.000 0.965 20 S CB -0.285 62.931 63.200 0.026 0.000 0.785 20 S HN 0.333 nan 8.310 nan 0.000 0.495 21 Y N 1.835 122.039 120.300 -0.160 0.000 2.145 21 Y HA -0.143 4.406 4.550 -0.003 0.000 0.286 21 Y C 1.735 177.464 175.900 -0.284 0.000 1.145 21 Y CA 1.413 59.391 58.100 -0.203 0.000 1.148 21 Y CB -0.344 37.988 38.460 -0.214 0.000 0.981 21 Y HN 0.135 nan 8.280 nan 0.000 0.507 22 L N 0.765 121.774 121.223 -0.357 0.000 2.201 22 L HA -0.185 4.154 4.340 -0.003 0.000 0.212 22 L C 1.943 178.656 176.870 -0.261 0.000 1.105 22 L CA 1.240 55.857 54.840 -0.372 0.000 0.775 22 L CB -0.780 41.054 42.059 -0.375 0.000 0.913 22 L HN 0.282 nan 8.230 nan 0.000 0.440 23 N N -0.503 118.076 118.700 -0.202 0.000 2.171 23 N HA -0.081 4.657 4.740 -0.003 0.000 0.184 23 N C 1.818 177.235 175.510 -0.154 0.000 1.021 23 N CA 1.066 54.031 53.050 -0.142 0.000 0.854 23 N CB -0.266 38.164 38.487 -0.095 0.000 0.994 23 N HN 0.289 nan 8.380 nan 0.000 0.426 24 L N 0.593 121.703 121.223 -0.188 0.000 2.456 24 L HA 0.002 4.341 4.340 -0.003 0.000 0.224 24 L C 1.747 178.488 176.870 -0.214 0.000 1.148 24 L CA 0.569 55.301 54.840 -0.180 0.000 0.825 24 L CB -0.183 41.770 42.059 -0.176 0.000 0.937 24 L HN 0.139 nan 8.230 nan 0.000 0.450 25 L N -1.577 119.480 121.223 -0.278 0.000 2.316 25 L HA -0.030 4.308 4.340 -0.003 0.000 0.207 25 L C 2.376 179.150 176.870 -0.161 0.000 1.070 25 L CA 0.511 55.201 54.840 -0.251 0.000 0.820 25 L CB -0.116 41.734 42.059 -0.348 0.000 0.992 25 L HN 0.226 nan 8.230 nan 0.000 0.466 26 Q N 0.036 119.746 119.800 -0.149 0.000 2.287 26 Q HA -0.115 4.223 4.340 -0.003 0.000 0.201 26 Q C 2.009 177.961 176.000 -0.080 0.000 0.946 26 Q CA 0.710 56.451 55.803 -0.103 0.000 0.868 26 Q CB 0.546 29.225 28.738 -0.098 0.000 0.967 26 Q HN 0.361 nan 8.270 nan 0.000 0.516 27 E N 0.035 120.186 120.200 -0.082 0.000 2.033 27 E HA -0.151 4.197 4.350 -0.003 0.000 0.189 27 E C 0.885 177.449 176.600 -0.059 0.000 0.979 27 E CA 1.389 57.751 56.400 -0.063 0.000 0.802 27 E CB 0.218 29.883 29.700 -0.058 0.000 0.763 27 E HN 0.310 nan 8.360 nan 0.000 0.449 28 D N 0.405 120.763 120.400 -0.069 0.000 2.277 28 D HA -0.029 4.609 4.640 -0.003 0.000 0.208 28 D C -0.376 175.889 176.300 -0.059 0.000 0.962 28 D CA 0.513 54.477 54.000 -0.060 0.000 0.865 28 D CB 0.131 40.892 40.800 -0.064 0.000 0.939 28 D HN 0.194 nan 8.370 nan 0.000 0.510 29 E N -0.472 119.686 120.200 -0.071 0.000 2.287 29 E HA -0.177 4.171 4.350 -0.003 0.000 0.229 29 E C -0.781 175.782 176.600 -0.062 0.000 1.194 29 E CA -0.017 56.345 56.400 -0.064 0.000 0.704 29 E CB -1.297 28.375 29.700 -0.047 0.000 1.216 29 E HN 0.351 nan 8.360 nan 0.000 0.381 30 L N 0.891 122.065 121.223 -0.080 0.000 2.334 30 L HA 0.414 4.752 4.340 -0.003 0.000 0.270 30 L C 0.843 177.666 176.870 -0.078 0.000 1.018 30 L CA -1.098 53.698 54.840 -0.072 0.000 0.811 30 L CB 0.921 42.932 42.059 -0.080 0.000 1.271 30 L HN 0.154 nan 8.230 nan 0.000 0.443 31 D N 0.342 120.710 120.400 -0.053 0.000 2.313 31 D HA 0.015 4.653 4.640 -0.003 0.000 0.247 31 D C 0.266 176.540 176.300 -0.042 0.000 1.094 31 D CA -0.367 53.608 54.000 -0.042 0.000 0.925 31 D CB 1.635 42.424 40.800 -0.018 0.000 1.188 31 D HN 0.489 nan 8.370 nan 0.000 0.430 32 E N 1.436 121.622 120.200 -0.022 0.000 2.209 32 E HA -0.050 4.298 4.350 -0.003 0.000 0.196 32 E C 2.051 178.689 176.600 0.064 0.000 0.993 32 E CA 1.313 57.724 56.400 0.017 0.000 0.819 32 E CB -0.456 29.302 29.700 0.097 0.000 0.745 32 E HN 0.751 nan 8.360 nan 0.000 0.477 33 G N 0.320 109.146 108.800 0.043 0.000 2.443 33 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.219 33 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.219 33 G C 1.623 176.547 174.900 0.039 0.000 1.131 33 G CA 1.428 46.557 45.100 0.048 0.000 0.775 33 G HN 0.448 nan 8.290 nan 0.000 0.547 34 T N -1.518 113.045 114.554 0.016 0.000 3.039 34 T HA 0.421 4.769 4.350 -0.003 0.000 0.250 34 T C 2.577 177.280 174.700 0.005 0.000 1.052 34 T CA 1.013 63.118 62.100 0.008 0.000 1.125 34 T CB 0.001 68.865 68.868 -0.006 0.000 0.908 34 T HN 0.229 nan 8.240 nan 0.000 0.473 35 A N 2.020 124.828 122.820 -0.020 0.000 1.978 35 A HA 0.077 4.395 4.320 -0.003 0.000 0.220 35 A C 2.288 179.932 177.584 0.101 0.000 1.170 35 A CA 1.035 53.046 52.037 -0.042 0.000 0.636 35 A CB -0.764 18.090 19.000 -0.243 0.000 0.810 35 A HN 0.400 nan 8.150 nan 0.000 0.448 36 L N -0.209 121.109 121.223 0.158 0.000 2.072 36 L HA -0.061 4.277 4.340 -0.003 0.000 0.205 36 L C 2.619 179.549 176.870 0.100 0.000 1.079 36 L CA 2.078 57.023 54.840 0.174 0.000 0.752 36 L CB -1.589 40.567 42.059 0.162 0.000 0.906 36 L HN 0.357 nan 8.230 nan 0.000 0.436 37 S N -0.615 115.127 115.700 0.070 0.000 2.423 37 S HA -0.150 4.318 4.470 -0.003 0.000 0.231 37 S C 2.032 176.653 174.600 0.036 0.000 1.014 37 S CA 0.823 59.051 58.200 0.047 0.000 0.965 37 S CB -0.149 63.073 63.200 0.036 0.000 0.785 37 S HN 0.345 nan 8.310 nan 0.000 0.495 38 R N 0.835 121.354 120.500 0.032 0.000 2.153 38 R HA 0.162 4.500 4.340 -0.003 0.000 0.218 38 R C 1.376 177.694 176.300 0.030 0.000 1.072 38 R CA 0.661 56.773 56.100 0.021 0.000 0.990 38 R CB -0.142 30.161 30.300 0.005 0.000 0.889 38 R HN 0.326 nan 8.270 nan 0.000 0.452 39 L N -0.448 120.806 121.223 0.050 0.000 2.591 39 L HA 0.250 4.588 4.340 -0.003 0.000 0.228 39 L C 1.038 177.934 176.870 0.044 0.000 1.133 39 L CA 0.584 55.458 54.840 0.057 0.000 0.880 39 L CB 0.594 42.712 42.059 0.098 0.000 1.033 39 L HN 0.513 nan 8.230 nan 0.000 0.450 40 G N 0.162 108.983 108.800 0.036 0.000 2.141 40 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.231 40 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.231 40 G C 0.196 175.109 174.900 0.022 0.000 0.984 40 G CA -0.392 44.723 45.100 0.024 0.000 0.660 40 G HN 0.217 nan 8.290 nan 0.000 0.525 41 L N 1.217 122.460 121.223 0.033 0.000 2.422 41 L HA 0.296 4.635 4.340 -0.003 0.000 0.256 41 L C 1.934 178.822 176.870 0.029 0.000 1.202 41 L CA 0.204 55.061 54.840 0.027 0.000 1.119 41 L CB 0.278 42.362 42.059 0.042 0.000 1.383 41 L HN 0.479 nan 8.230 nan 0.000 0.411 42 K N 1.722 122.131 120.400 0.014 0.000 2.137 42 K HA 0.015 4.333 4.320 -0.003 0.000 0.202 42 K C 0.595 177.205 176.600 0.016 0.000 1.052 42 K CA 0.105 56.403 56.287 0.019 0.000 0.961 42 K CB 0.138 32.643 32.500 0.009 0.000 0.741 42 K HN 0.397 nan 8.250 nan 0.000 0.452 43 R N 0.777 121.262 120.500 -0.025 0.000 2.459 43 R HA 0.126 4.464 4.340 -0.003 0.000 0.281 43 R C 0.607 176.873 176.300 -0.057 0.000 1.050 43 R CA -0.655 55.390 56.100 -0.090 0.000 1.055 43 R CB -0.049 30.136 30.300 -0.192 0.000 1.045 43 R HN 0.182 nan 8.270 nan 0.000 0.495 44 Y N 0.122 120.429 120.300 0.011 0.000 2.352 44 Y HA -0.125 4.424 4.550 -0.003 0.000 0.292 44 Y C 2.143 178.047 175.900 0.006 0.000 1.136 44 Y CA 0.319 58.426 58.100 0.012 0.000 1.227 44 Y CB -1.097 37.372 38.460 0.016 0.000 0.991 44 Y HN 0.736 nan 8.280 nan 0.000 0.545 45 C N -0.195 119.050 119.300 -0.093 0.000 2.413 45 C HA -0.164 4.294 4.460 -0.003 0.000 0.277 45 C C 2.025 177.004 174.990 -0.018 0.000 1.265 45 C CA 0.341 59.345 59.018 -0.022 0.000 1.752 45 C CB -1.712 25.955 27.740 -0.122 0.000 1.998 45 C HN 0.681 nan 8.230 nan 0.000 0.489 46 c N 0.024 118.598 118.600 -0.043 0.000 2.693 46 c HA 0.351 4.919 4.570 -0.003 0.000 0.286 46 c C 2.534 176.613 174.090 -0.018 0.000 1.277 46 c CA -0.303 55.997 56.329 -0.049 0.000 1.705 46 c CB -1.821 40.656 42.510 -0.055 0.000 1.879 46 c HN 0.656 nan 8.230 nan 0.000 0.607 47 R N 1.642 122.157 120.500 0.025 0.000 2.140 47 R HA 0.025 4.363 4.340 -0.003 0.000 0.200 47 R C 2.343 178.669 176.300 0.042 0.000 1.069 47 R CA 0.426 56.556 56.100 0.050 0.000 1.088 47 R CB -0.181 30.176 30.300 0.096 0.000 1.012 47 R HN 0.431 nan 8.270 nan 0.000 0.500 48 R N 0.489 121.027 120.500 0.063 0.000 2.261 48 R HA -0.113 4.226 4.340 -0.003 0.000 0.236 48 R C 1.699 177.992 176.300 -0.011 0.000 1.141 48 R CA 1.464 57.591 56.100 0.045 0.000 1.001 48 R CB -0.506 29.839 30.300 0.076 0.000 0.866 48 R HN 0.087 nan 8.270 nan 0.000 0.468 49 M N 0.049 119.611 119.600 -0.064 0.000 2.229 49 M HA 0.085 4.563 4.480 -0.003 0.000 0.264 49 M C 1.396 177.601 176.300 -0.158 0.000 1.063 49 M CA 1.322 56.523 55.300 -0.164 0.000 1.114 49 M CB 0.127 32.588 32.600 -0.231 0.000 1.387 49 M HN 0.292 nan 8.290 nan 0.000 0.420 50 I N -1.953 118.554 120.570 -0.105 0.000 3.616 50 I HA -0.004 4.164 4.170 -0.003 0.000 0.296 50 I C 1.741 177.821 176.117 -0.063 0.000 1.226 50 I CA 0.434 61.658 61.300 -0.126 0.000 1.394 50 I CB -0.660 37.237 38.000 -0.173 0.000 1.171 50 I HN 0.220 nan 8.210 nan 0.000 0.442 51 L N 1.008 122.229 121.223 -0.004 0.000 2.179 51 L HA 0.010 4.348 4.340 -0.003 0.000 0.208 51 L C 1.965 178.892 176.870 0.094 0.000 1.096 51 L CA 1.919 56.808 54.840 0.081 0.000 0.779 51 L CB -0.688 41.433 42.059 0.104 0.000 0.922 51 L HN 0.075 nan 8.230 nan 0.000 0.443 52 T N -1.400 113.191 114.554 0.062 0.000 3.107 52 T HA 0.009 4.357 4.350 -0.003 0.000 0.249 52 T C 0.701 175.424 174.700 0.039 0.000 1.096 52 T CA -0.146 61.984 62.100 0.050 0.000 1.012 52 T CB -0.627 68.266 68.868 0.042 0.000 0.977 52 T HN 0.343 nan 8.240 nan 0.000 0.527 53 H N 1.933 120.962 119.070 -0.068 0.000 2.819 53 H HA 0.331 4.885 4.556 -0.003 0.000 0.303 53 H C -0.934 174.329 175.328 -0.110 0.000 1.058 53 H CA -0.152 55.799 56.048 -0.163 0.000 1.471 53 H CB 0.473 30.008 29.762 -0.378 0.000 1.480 53 H HN -0.043 nan 8.280 nan 0.000 0.517 54 V N 5.512 125.025 119.914 -0.668 0.000 2.439 54 V HA -0.016 4.102 4.120 -0.003 0.000 0.282 54 V C 0.312 175.883 176.094 -0.871 0.000 1.039 54 V CA -0.583 61.377 62.300 -0.567 0.000 0.913 54 V CB 1.385 33.069 31.823 -0.233 0.000 0.983 54 V HN 0.777 nan 8.190 nan 0.000 0.460 55 D N 3.696 123.785 120.400 -0.517 0.000 2.557 55 D HA 0.350 4.988 4.640 -0.003 0.000 0.236 55 D C 0.776 177.044 176.300 -0.052 0.000 1.154 55 D CA -0.174 53.678 54.000 -0.247 0.000 0.985 55 D CB 0.501 41.347 40.800 0.077 0.000 1.010 55 D HN 0.448 nan 8.370 nan 0.000 0.516 56 L N 2.534 123.727 121.223 -0.050 0.000 2.395 56 L HA 0.058 4.396 4.340 -0.003 0.000 0.218 56 L C 2.044 178.894 176.870 -0.033 0.000 1.130 56 L CA 0.037 54.802 54.840 -0.124 0.000 0.826 56 L CB -0.295 41.647 42.059 -0.194 0.000 0.941 56 L HN 0.413 nan 8.230 nan 0.000 0.451 57 I N 0.400 121.105 120.570 0.224 0.000 2.194 57 I HA -0.287 3.881 4.170 -0.003 0.000 0.246 57 I C 2.470 178.727 176.117 0.233 0.000 1.093 57 I CA 1.658 63.176 61.300 0.364 0.000 1.355 57 I CB -0.271 37.873 38.000 0.239 0.000 1.046 57 I HN 0.239 nan 8.210 nan 0.000 0.413 58 E N 0.559 120.842 120.200 0.138 0.000 2.118 58 E HA -0.256 4.092 4.350 -0.003 0.000 0.195 58 E C 2.201 178.835 176.600 0.057 0.000 0.992 58 E CA 1.274 57.737 56.400 0.105 0.000 0.804 58 E CB -0.252 29.509 29.700 0.100 0.000 0.741 58 E HN 0.582 nan 8.360 nan 0.000 0.458 59 K N -0.691 119.694 120.400 -0.025 0.000 2.305 59 K HA 0.013 4.331 4.320 -0.003 0.000 0.199 59 K C 1.820 178.423 176.600 0.005 0.000 1.047 59 K CA 0.207 56.441 56.287 -0.089 0.000 0.976 59 K CB 0.006 32.386 32.500 -0.199 0.000 0.765 59 K HN 0.015 nan 8.250 nan 0.000 0.474 60 F N 0.991 121.040 119.950 0.165 0.000 2.325 60 F HA -0.029 4.497 4.527 -0.002 0.000 0.299 60 F C 1.714 177.670 175.800 0.260 0.000 1.090 60 F CA 0.782 58.926 58.000 0.239 0.000 1.392 60 F CB -0.264 38.808 39.000 0.121 0.000 1.053 60 F HN -0.096 nan 8.300 nan 0.000 0.521 61 L N -0.782 120.638 121.223 0.330 0.000 2.217 61 L HA -0.097 4.241 4.340 -0.003 0.000 0.211 61 L C 2.330 179.294 176.870 0.158 0.000 1.107 61 L CA 0.549 55.519 54.840 0.217 0.000 0.783 61 L CB -0.550 41.596 42.059 0.144 0.000 0.919 61 L HN -0.114 nan 8.230 nan 0.000 0.442 62 R N -0.129 120.415 120.500 0.074 0.000 2.261 62 R HA -0.120 4.218 4.340 -0.003 0.000 0.236 62 R C -0.177 176.025 176.300 -0.162 0.000 1.141 62 R CA 0.741 56.783 56.100 -0.097 0.000 1.001 62 R CB -0.822 29.335 30.300 -0.238 0.000 0.866 62 R HN 0.287 nan 8.270 nan 0.000 0.468 63 Y N 0.658 120.998 120.300 0.066 0.000 2.365 63 Y HA 0.046 4.594 4.550 -0.002 0.000 0.340 63 Y C 1.604 177.532 175.900 0.047 0.000 1.016 63 Y CA -0.412 57.723 58.100 0.058 0.000 1.196 63 Y CB 0.539 39.045 38.460 0.077 0.000 1.167 63 Y HN -0.033 nan 8.280 nan 0.000 0.509 64 N N 2.496 121.288 118.700 0.153 0.000 2.021 64 N HA -0.155 4.583 4.740 -0.003 0.000 0.198 64 N C -1.445 174.120 175.510 0.092 0.000 1.041 64 N CA 1.329 54.435 53.050 0.094 0.000 0.862 64 N CB -0.518 38.009 38.487 0.067 0.000 1.048 64 N HN 0.561 nan 8.380 nan 0.000 0.427 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.138 63.100 0.063 0.000 0.000 65 P CB 0.000 31.732 31.700 0.052 0.000 0.000