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 2r7z_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 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.490 55.300 0.318 0.000 0.988 1 M CB 0.000 32.766 32.600 0.277 0.000 1.302 2 I N -0.054 120.573 120.570 0.094 0.000 9.142 2 I HA -0.202 3.968 4.170 0.000 0.000 0.126 2 I C -0.198 175.572 176.117 -0.578 0.000 1.859 2 I CA 0.487 61.709 61.300 -0.129 0.000 2.052 2 I CB -0.644 37.294 38.000 -0.103 0.000 3.947 2 I HN 0.103 nan 8.210 nan 0.000 0.174 3 V N 6.659 126.183 119.914 -0.651 0.000 2.924 3 V HA 0.201 4.321 4.120 0.000 0.000 0.305 3 V C -1.904 173.837 176.094 -0.589 0.000 1.073 3 V CA -0.874 60.864 62.300 -0.938 0.000 1.098 3 V CB 0.964 32.468 31.823 -0.531 0.000 1.000 3 V HN 0.594 nan 8.190 nan 0.000 0.484 4 P HA 0.252 nan 4.420 nan 0.000 0.280 4 P C -0.434 176.709 177.300 -0.261 0.000 1.386 4 P CA -0.217 62.662 63.100 -0.368 0.000 0.899 4 P CB 0.479 31.902 31.700 -0.462 0.000 1.098 5 V N 5.249 125.062 119.914 -0.169 0.000 2.814 5 V HA -0.093 4.027 4.120 0.000 0.000 0.307 5 V C 1.020 177.044 176.094 -0.116 0.000 1.089 5 V CA 0.023 62.258 62.300 -0.107 0.000 1.212 5 V CB -0.718 31.067 31.823 -0.063 0.000 0.912 5 V HN 0.707 nan 8.190 nan 0.000 0.497 6 R N 0.726 121.171 120.500 -0.091 0.000 2.120 6 R HA -0.198 4.142 4.340 0.000 0.000 0.247 6 R C -0.128 176.075 176.300 -0.162 0.000 1.354 6 R CA 0.441 56.489 56.100 -0.086 0.000 1.305 6 R CB -0.912 29.366 30.300 -0.037 0.000 3.442 6 R HN 0.881 nan 8.270 nan 0.000 0.291 7 C N 3.481 122.698 119.300 -0.138 0.000 2.527 7 C HA 0.339 4.799 4.460 0.000 0.000 0.396 7 C C 1.958 176.898 174.990 -0.083 0.000 1.289 7 C CA -0.614 58.283 59.018 -0.202 0.000 2.047 7 C CB -0.490 27.176 27.740 -0.123 0.000 2.568 7 C HN 0.612 nan 8.230 nan 0.000 0.573 8 F N 2.958 122.882 119.950 -0.044 0.000 1.997 8 F HA -0.177 4.350 4.527 0.000 0.000 0.296 8 F C 2.681 178.453 175.800 -0.047 0.000 1.160 8 F CA 1.814 59.788 58.000 -0.044 0.000 1.176 8 F CB -0.820 38.154 39.000 -0.044 0.000 0.964 8 F HN 0.694 nan 8.300 nan 0.000 0.484 9 S N 0.225 116.025 115.700 0.167 0.000 2.389 9 S HA -0.341 4.129 4.470 0.000 0.000 0.229 9 S C 2.096 176.705 174.600 0.014 0.000 1.048 9 S CA 1.846 60.074 58.200 0.047 0.000 1.117 9 S CB -1.148 62.038 63.200 -0.024 0.000 1.020 9 S HN 0.687 nan 8.310 nan 0.000 0.430 10 C N 0.033 119.331 119.300 -0.004 0.000 2.564 10 C HA 0.629 5.089 4.460 0.000 0.000 0.281 10 C C 2.182 177.173 174.990 0.002 0.000 1.314 10 C CA 0.428 59.440 59.018 -0.009 0.000 1.706 10 C CB -0.798 26.930 27.740 -0.020 0.000 2.109 10 C HN 0.829 nan 8.230 nan 0.000 0.502 11 G N 0.452 109.251 108.800 -0.001 0.000 2.184 11 G HA2 -0.148 3.812 3.960 0.000 0.000 0.206 11 G HA3 -0.148 3.812 3.960 0.000 0.000 0.206 11 G C -0.013 174.880 174.900 -0.012 0.000 0.995 11 G CA 0.178 45.279 45.100 0.002 0.000 0.651 11 G HN 0.789 nan 8.290 nan 0.000 0.511 12 K N 1.787 122.176 120.400 -0.019 0.000 2.383 12 K HA 0.455 4.776 4.320 0.000 0.000 0.286 12 K C 1.199 177.783 176.600 -0.027 0.000 1.051 12 K CA -0.364 55.913 56.287 -0.017 0.000 0.974 12 K CB 0.582 33.075 32.500 -0.012 0.000 0.968 12 K HN 0.149 nan 8.250 nan 0.000 0.475 13 V N 4.351 124.254 119.914 -0.018 0.000 2.832 13 V HA -0.140 3.981 4.120 0.000 0.000 0.299 13 V C 0.805 176.886 176.094 -0.022 0.000 1.201 13 V CA 0.495 62.783 62.300 -0.020 0.000 1.325 13 V CB 0.541 32.360 31.823 -0.006 0.000 0.871 13 V HN 0.685 nan 8.190 nan 0.000 0.509 14 V N 2.826 122.719 119.914 -0.034 0.000 3.699 14 V HA 0.221 4.341 4.120 0.000 0.000 0.323 14 V C 1.578 177.665 176.094 -0.012 0.000 1.574 14 V CA 0.468 62.753 62.300 -0.025 0.000 1.240 14 V CB 0.322 32.104 31.823 -0.068 0.000 1.014 14 V HN 0.950 nan 8.190 nan 0.000 0.469 15 G N 1.216 110.008 108.800 -0.014 0.000 2.511 15 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 15 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 15 G C 0.935 175.872 174.900 0.061 0.000 1.133 15 G CA 1.235 46.332 45.100 -0.005 0.000 0.792 15 G HN 0.669 nan 8.290 nan 0.000 0.539 16 D N 1.395 121.835 120.400 0.067 0.000 2.146 16 D HA -0.012 4.629 4.640 0.000 0.000 0.209 16 D C 1.941 178.321 176.300 0.134 0.000 0.973 16 D CA 0.582 54.636 54.000 0.089 0.000 0.860 16 D CB -0.548 40.287 40.800 0.058 0.000 1.015 16 D HN 0.057 nan 8.370 nan 0.000 0.465 17 K N 0.184 120.656 120.400 0.119 0.000 2.385 17 K HA -0.176 4.144 4.320 0.000 0.000 0.202 17 K C 1.515 178.246 176.600 0.220 0.000 1.044 17 K CA 1.033 57.403 56.287 0.139 0.000 0.933 17 K CB -0.457 32.111 32.500 0.113 0.000 0.744 17 K HN 0.435 nan 8.250 nan 0.000 0.479 18 W N 1.638 122.973 121.300 0.057 0.000 2.322 18 W HA -0.297 4.363 4.660 0.000 0.000 0.326 18 W C 1.467 178.074 176.519 0.147 0.000 1.224 18 W CA 1.834 59.237 57.345 0.098 0.000 1.257 18 W CB -0.210 29.301 29.460 0.084 0.000 1.174 18 W HN 0.175 nan 8.180 nan 0.000 0.460 19 E N 0.320 120.573 120.200 0.089 0.000 2.097 19 E HA -0.228 4.122 4.350 0.000 0.000 0.196 19 E C 2.159 178.700 176.600 -0.099 0.000 1.000 19 E CA 2.006 58.363 56.400 -0.072 0.000 0.804 19 E CB -0.661 29.072 29.700 0.054 0.000 0.740 19 E HN 0.146 nan 8.360 nan 0.000 0.454 20 S N 0.486 116.180 115.700 -0.010 0.000 2.374 20 S HA -0.229 4.241 4.470 0.000 0.000 0.227 20 S C 1.767 176.344 174.600 -0.039 0.000 1.037 20 S CA 1.597 59.792 58.200 -0.010 0.000 1.024 20 S CB -0.414 62.808 63.200 0.037 0.000 0.861 20 S HN 0.409 nan 8.310 nan 0.000 0.456 21 Y N 1.677 121.873 120.300 -0.174 0.000 2.130 21 Y HA 0.002 4.552 4.550 0.000 0.000 0.287 21 Y C 2.085 177.787 175.900 -0.329 0.000 1.124 21 Y CA 0.973 58.946 58.100 -0.212 0.000 1.118 21 Y CB -0.585 37.762 38.460 -0.188 0.000 0.994 21 Y HN 0.139 nan 8.280 nan 0.000 0.497 22 L N 1.616 122.607 121.223 -0.388 0.000 2.351 22 L HA -0.228 4.112 4.340 0.000 0.000 0.220 22 L C 1.396 178.045 176.870 -0.369 0.000 1.127 22 L CA 1.720 56.246 54.840 -0.523 0.000 0.786 22 L CB -1.245 40.371 42.059 -0.738 0.000 0.914 22 L HN 0.354 nan 8.230 nan 0.000 0.443 23 N N -1.269 117.254 118.700 -0.294 0.000 2.387 23 N HA 0.048 4.788 4.740 0.000 0.000 0.176 23 N C 1.317 176.701 175.510 -0.210 0.000 1.022 23 N CA 0.528 53.458 53.050 -0.199 0.000 0.883 23 N CB -0.035 38.375 38.487 -0.129 0.000 1.019 23 N HN 0.294 nan 8.380 nan 0.000 0.435 24 L N 0.760 121.828 121.223 -0.257 0.000 2.786 24 L HA 0.016 4.356 4.340 0.000 0.000 0.250 24 L C 0.963 177.661 176.870 -0.286 0.000 1.151 24 L CA 0.377 55.076 54.840 -0.235 0.000 0.910 24 L CB -0.448 41.477 42.059 -0.224 0.000 1.082 24 L HN 0.253 nan 8.230 nan 0.000 0.433 25 L N -1.742 119.297 121.223 -0.306 0.000 3.087 25 L HA 0.024 4.364 4.340 0.000 0.000 0.169 25 L C 2.303 179.071 176.870 -0.169 0.000 1.276 25 L CA 0.182 54.861 54.840 -0.268 0.000 0.865 25 L CB -0.509 41.348 42.059 -0.337 0.000 1.368 25 L HN 0.098 nan 8.230 nan 0.000 0.548 26 Q N 0.774 120.482 119.800 -0.154 0.000 2.029 26 Q HA -0.246 4.094 4.340 0.000 0.000 0.209 26 Q C 1.731 177.679 176.000 -0.088 0.000 0.999 26 Q CA 2.206 57.947 55.803 -0.103 0.000 0.857 26 Q CB 0.078 28.762 28.738 -0.089 0.000 0.926 26 Q HN 0.431 nan 8.270 nan 0.000 0.415 27 E N 0.331 120.476 120.200 -0.092 0.000 2.002 27 E HA -0.124 4.226 4.350 0.000 0.000 0.196 27 E C 1.015 177.572 176.600 -0.072 0.000 0.974 27 E CA 0.902 57.258 56.400 -0.073 0.000 0.853 27 E CB -0.163 29.496 29.700 -0.067 0.000 0.808 27 E HN 0.329 nan 8.360 nan 0.000 0.492 28 D N 1.910 122.262 120.400 -0.079 0.000 2.489 28 D HA -0.028 4.612 4.640 0.000 0.000 0.264 28 D C -0.761 175.492 176.300 -0.079 0.000 1.294 28 D CA 0.393 54.350 54.000 -0.072 0.000 0.938 28 D CB -0.729 40.028 40.800 -0.072 0.000 0.985 28 D HN 0.144 nan 8.370 nan 0.000 0.492 29 E N 0.389 120.542 120.200 -0.079 0.000 0.808 29 E HA -0.220 4.131 4.350 0.000 0.000 0.262 29 E C -0.172 176.382 176.600 -0.076 0.000 0.578 29 E CA 0.296 56.650 56.400 -0.078 0.000 0.872 29 E CB -0.311 29.354 29.700 -0.057 0.000 0.868 29 E HN 0.492 nan 8.360 nan 0.000 0.288 30 L N 1.709 122.873 121.223 -0.099 0.000 2.260 30 L HA 0.397 4.737 4.340 0.000 0.000 0.265 30 L C 0.203 177.020 176.870 -0.087 0.000 1.015 30 L CA -1.115 53.672 54.840 -0.087 0.000 0.826 30 L CB 1.206 43.206 42.059 -0.097 0.000 1.373 30 L HN 0.273 nan 8.230 nan 0.000 0.450 31 D N -0.807 119.557 120.400 -0.060 0.000 2.192 31 D HA 0.210 4.851 4.640 0.000 0.000 0.246 31 D C 0.268 176.554 176.300 -0.024 0.000 1.042 31 D CA -0.508 53.468 54.000 -0.040 0.000 0.847 31 D CB 1.957 42.746 40.800 -0.019 0.000 1.186 31 D HN 0.390 nan 8.370 nan 0.000 0.461 32 E N 2.145 122.345 120.200 -0.000 0.000 2.336 32 E HA -0.285 4.065 4.350 0.000 0.000 0.247 32 E C 2.122 178.782 176.600 0.099 0.000 0.953 32 E CA 2.626 59.075 56.400 0.082 0.000 0.997 32 E CB -1.135 28.635 29.700 0.116 0.000 0.972 32 E HN 0.779 nan 8.360 nan 0.000 0.542 33 G N -0.860 107.989 108.800 0.081 0.000 2.728 33 G HA2 -0.414 3.546 3.960 0.000 0.000 0.224 33 G HA3 -0.414 3.546 3.960 0.000 0.000 0.224 33 G C 1.686 176.620 174.900 0.057 0.000 1.139 33 G CA 2.311 47.451 45.100 0.067 0.000 0.761 33 G HN 0.387 nan 8.290 nan 0.000 0.621 34 T N 1.328 115.902 114.554 0.033 0.000 2.812 34 T HA 0.163 4.513 4.350 0.000 0.000 0.264 34 T C 2.823 177.538 174.700 0.026 0.000 1.042 34 T CA 1.548 63.660 62.100 0.020 0.000 1.140 34 T CB -0.415 68.453 68.868 -0.001 0.000 0.870 34 T HN 0.494 nan 8.240 nan 0.000 0.445 35 A N 1.846 124.678 122.820 0.020 0.000 1.892 35 A HA -0.075 4.245 4.320 0.000 0.000 0.218 35 A C 2.301 179.951 177.584 0.111 0.000 1.188 35 A CA 1.420 53.466 52.037 0.015 0.000 0.631 35 A CB -0.983 17.956 19.000 -0.101 0.000 0.822 35 A HN 0.483 nan 8.150 nan 0.000 0.447 36 L N -0.617 120.709 121.223 0.172 0.000 1.989 36 L HA -0.194 4.146 4.340 0.000 0.000 0.211 36 L C 2.844 179.769 176.870 0.091 0.000 1.071 36 L CA 1.702 56.635 54.840 0.155 0.000 0.749 36 L CB -0.948 41.193 42.059 0.136 0.000 0.890 36 L HN 0.329 nan 8.230 nan 0.000 0.431 37 S N -0.508 115.233 115.700 0.069 0.000 2.387 37 S HA -0.253 4.217 4.470 0.000 0.000 0.230 37 S C 2.078 176.702 174.600 0.041 0.000 1.035 37 S CA 1.649 59.877 58.200 0.048 0.000 1.014 37 S CB -0.355 62.866 63.200 0.035 0.000 0.836 37 S HN 0.336 nan 8.310 nan 0.000 0.466 38 R N 0.757 121.281 120.500 0.040 0.000 2.090 38 R HA 0.089 4.429 4.340 0.000 0.000 0.228 38 R C 1.662 177.985 176.300 0.037 0.000 1.110 38 R CA 0.898 57.015 56.100 0.029 0.000 0.973 38 R CB -0.261 30.049 30.300 0.016 0.000 0.869 38 R HN 0.322 nan 8.270 nan 0.000 0.440 39 L N -0.070 121.188 121.223 0.058 0.000 2.622 39 L HA 0.117 4.457 4.340 0.000 0.000 0.233 39 L C 1.371 178.271 176.870 0.050 0.000 1.156 39 L CA 0.872 55.749 54.840 0.063 0.000 0.866 39 L CB 0.206 42.326 42.059 0.102 0.000 0.980 39 L HN 0.643 nan 8.230 nan 0.000 0.448 40 G N -0.499 108.327 108.800 0.043 0.000 2.234 40 G HA2 -0.268 3.692 3.960 0.000 0.000 0.235 40 G HA3 -0.268 3.692 3.960 0.000 0.000 0.235 40 G C 0.396 175.318 174.900 0.038 0.000 0.997 40 G CA -0.206 44.915 45.100 0.035 0.000 0.623 40 G HN 0.202 nan 8.290 nan 0.000 0.514 41 L N 1.528 122.778 121.223 0.045 0.000 2.617 41 L HA 0.229 4.569 4.340 0.000 0.000 0.282 41 L C 1.716 178.618 176.870 0.054 0.000 1.174 41 L CA 0.556 55.423 54.840 0.045 0.000 1.016 41 L CB 0.426 42.512 42.059 0.046 0.000 1.337 41 L HN 0.328 nan 8.230 nan 0.000 0.460 42 K N 4.226 124.658 120.400 0.052 0.000 2.020 42 K HA 0.022 4.342 4.320 0.000 0.000 0.206 42 K C 0.966 177.621 176.600 0.092 0.000 1.038 42 K CA 0.219 56.543 56.287 0.061 0.000 0.947 42 K CB 0.289 32.819 32.500 0.050 0.000 0.744 42 K HN 0.557 nan 8.250 nan 0.000 0.442 43 R N 1.122 121.690 120.500 0.113 0.000 2.441 43 R HA 0.024 4.364 4.340 0.000 0.000 0.284 43 R C 1.184 177.641 176.300 0.262 0.000 1.070 43 R CA -0.266 55.964 56.100 0.218 0.000 1.047 43 R CB -0.039 30.359 30.300 0.164 0.000 1.016 43 R HN 0.428 nan 8.270 nan 0.000 0.477 44 Y N 0.440 120.749 120.300 0.015 0.000 2.181 44 Y HA -0.336 4.214 4.550 0.000 0.000 0.284 44 Y C 2.261 178.169 175.900 0.014 0.000 1.179 44 Y CA 0.880 58.990 58.100 0.016 0.000 1.179 44 Y CB -1.234 37.237 38.460 0.020 0.000 0.973 44 Y HN 0.677 nan 8.280 nan 0.000 0.519 45 C N 1.525 120.703 119.300 -0.203 0.000 2.367 45 C HA -0.300 4.160 4.460 0.000 0.000 0.276 45 C C 2.759 177.707 174.990 -0.069 0.000 1.195 45 C CA 0.593 59.497 59.018 -0.189 0.000 1.756 45 C CB -1.938 25.658 27.740 -0.240 0.000 2.046 45 C HN 0.818 nan 8.230 nan 0.000 0.453 46 C N 0.288 119.559 119.300 -0.048 0.000 2.481 46 C HA 0.146 4.606 4.460 0.000 0.000 0.275 46 C C 2.779 177.757 174.990 -0.020 0.000 1.419 46 C CA 0.398 59.387 59.018 -0.048 0.000 1.773 46 C CB -1.714 26.006 27.740 -0.033 0.000 1.862 46 C HN 0.653 nan 8.230 nan 0.000 0.530 47 R N 1.960 122.477 120.500 0.029 0.000 2.064 47 R HA -0.122 4.218 4.340 0.000 0.000 0.228 47 R C 2.657 178.977 176.300 0.032 0.000 1.144 47 R CA 2.085 58.216 56.100 0.052 0.000 0.932 47 R CB -0.241 30.128 30.300 0.114 0.000 0.833 47 R HN 0.632 nan 8.270 nan 0.000 0.429 48 R N 0.312 120.847 120.500 0.059 0.000 2.133 48 R HA -0.196 4.144 4.340 0.000 0.000 0.247 48 R C 1.922 178.225 176.300 0.005 0.000 1.151 48 R CA 1.951 58.081 56.100 0.050 0.000 0.971 48 R CB -0.969 29.375 30.300 0.073 0.000 0.866 48 R HN 0.165 nan 8.270 nan 0.000 0.447 49 M N 0.519 120.094 119.600 -0.042 0.000 2.113 49 M HA -0.146 4.334 4.480 0.000 0.000 0.255 49 M C 1.779 178.034 176.300 -0.075 0.000 1.073 49 M CA 1.746 56.977 55.300 -0.116 0.000 1.091 49 M CB -0.257 32.228 32.600 -0.191 0.000 1.309 49 M HN 0.268 nan 8.290 nan 0.000 0.407 50 I N -0.866 119.667 120.570 -0.061 0.000 2.277 50 I HA -0.151 4.019 4.170 0.000 0.000 0.243 50 I C 2.207 178.291 176.117 -0.055 0.000 1.094 50 I CA 0.830 62.099 61.300 -0.052 0.000 1.393 50 I CB -1.643 36.244 38.000 -0.189 0.000 1.078 50 I HN 0.339 nan 8.210 nan 0.000 0.417 51 L N 0.513 121.694 121.223 -0.070 0.000 2.447 51 L HA -0.155 4.186 4.340 0.000 0.000 0.225 51 L C 1.768 178.668 176.870 0.050 0.000 1.148 51 L CA 1.850 56.690 54.840 -0.000 0.000 0.808 51 L CB -0.814 41.269 42.059 0.040 0.000 0.928 51 L HN 0.178 nan 8.230 nan 0.000 0.448 52 T N -2.896 111.686 114.554 0.046 0.000 2.987 52 T HA 0.063 4.413 4.350 0.000 0.000 0.248 52 T C 0.518 175.247 174.700 0.049 0.000 0.997 52 T CA -0.088 62.044 62.100 0.054 0.000 1.013 52 T CB -0.277 68.624 68.868 0.056 0.000 1.077 52 T HN 0.465 nan 8.240 nan 0.000 0.483 53 H N 2.201 121.240 119.070 -0.052 0.000 3.064 53 H HA 0.156 4.712 4.556 0.000 0.000 0.329 53 H C -1.115 174.152 175.328 -0.101 0.000 1.020 53 H CA 0.448 56.421 56.048 -0.126 0.000 1.402 53 H CB 0.357 29.946 29.762 -0.288 0.000 1.379 53 H HN -0.014 nan 8.280 nan 0.000 0.594 54 V N 6.050 125.659 119.914 -0.509 0.000 2.313 54 V HA -0.056 4.064 4.120 0.000 0.000 0.278 54 V C 0.229 175.971 176.094 -0.587 0.000 1.017 54 V CA -0.622 61.403 62.300 -0.457 0.000 0.823 54 V CB 0.980 32.722 31.823 -0.134 0.000 1.010 54 V HN 0.811 nan 8.190 nan 0.000 0.443 55 D N 4.212 124.175 120.400 -0.729 0.000 2.750 55 D HA 0.029 4.669 4.640 0.000 0.000 0.225 55 D C 1.393 177.671 176.300 -0.036 0.000 1.067 55 D CA 0.439 54.271 54.000 -0.281 0.000 1.223 55 D CB 0.002 40.745 40.800 -0.095 0.000 1.143 55 D HN 0.541 nan 8.370 nan 0.000 0.460 56 L N 1.171 122.396 121.223 0.004 0.000 2.127 56 L HA -0.182 4.159 4.340 0.000 0.000 0.211 56 L C 2.457 179.288 176.870 -0.065 0.000 1.089 56 L CA 0.597 55.370 54.840 -0.112 0.000 0.757 56 L CB -0.516 41.496 42.059 -0.079 0.000 0.899 56 L HN 0.453 nan 8.230 nan 0.000 0.434 57 I N 0.130 120.913 120.570 0.354 0.000 2.227 57 I HA -0.378 3.792 4.170 0.000 0.000 0.250 57 I C 2.583 178.874 176.117 0.290 0.000 1.087 57 I CA 1.553 63.165 61.300 0.521 0.000 1.352 57 I CB -0.006 38.157 38.000 0.272 0.000 1.043 57 I HN 0.356 nan 8.210 nan 0.000 0.425 58 E N 1.332 121.612 120.200 0.133 0.000 2.023 58 E HA -0.241 4.110 4.350 0.000 0.000 0.196 58 E C 2.106 178.729 176.600 0.039 0.000 1.003 58 E CA 1.428 57.881 56.400 0.087 0.000 0.809 58 E CB -0.426 29.313 29.700 0.065 0.000 0.755 58 E HN 0.572 nan 8.360 nan 0.000 0.449 59 K N 0.371 120.723 120.400 -0.080 0.000 2.074 59 K HA -0.157 4.163 4.320 0.000 0.000 0.209 59 K C 2.269 178.879 176.600 0.018 0.000 1.048 59 K CA 1.063 57.271 56.287 -0.132 0.000 0.926 59 K CB -0.784 31.548 32.500 -0.280 0.000 0.713 59 K HN 0.127 nan 8.250 nan 0.000 0.444 60 F N 1.529 121.597 119.950 0.197 0.000 2.069 60 F HA -0.138 4.390 4.527 0.000 0.000 0.298 60 F C 2.488 178.462 175.800 0.291 0.000 1.113 60 F CA 0.959 59.125 58.000 0.276 0.000 1.214 60 F CB -1.142 37.934 39.000 0.128 0.000 0.978 60 F HN -0.115 nan 8.300 nan 0.000 0.474 61 L N -0.545 120.889 121.223 0.353 0.000 2.189 61 L HA -0.202 4.138 4.340 0.000 0.000 0.214 61 L C 2.138 179.101 176.870 0.155 0.000 1.097 61 L CA 1.124 56.094 54.840 0.217 0.000 0.764 61 L CB -0.526 41.623 42.059 0.151 0.000 0.900 61 L HN 0.031 nan 8.230 nan 0.000 0.436 62 R N -1.283 119.270 120.500 0.088 0.000 2.391 62 R HA -0.056 4.284 4.340 0.000 0.000 0.225 62 R C 0.853 177.049 176.300 -0.174 0.000 1.079 62 R CA 0.146 56.212 56.100 -0.057 0.000 1.147 62 R CB 0.069 30.285 30.300 -0.140 0.000 1.103 62 R HN 0.308 nan 8.270 nan 0.000 0.499 63 Y N -1.612 118.725 120.300 0.062 0.000 2.504 63 Y HA 0.149 4.700 4.550 0.000 0.000 0.235 63 Y C 1.601 177.526 175.900 0.041 0.000 1.024 63 Y CA 0.669 58.801 58.100 0.055 0.000 1.161 63 Y CB 0.166 38.670 38.460 0.075 0.000 1.045 63 Y HN 0.077 nan 8.280 nan 0.000 0.480 64 N N -1.895 116.945 118.700 0.233 0.000 2.539 64 N HA 0.141 4.881 4.740 0.000 0.000 0.338 64 N C -2.389 173.176 175.510 0.091 0.000 1.221 64 N CA 0.027 53.154 53.050 0.127 0.000 1.735 64 N CB -0.690 37.866 38.487 0.114 0.000 0.715 64 N HN 0.198 nan 8.380 nan 0.000 1.554 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.129 63.100 0.048 0.000 0.000 65 P CB 0.000 31.721 31.700 0.036 0.000 0.000