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 2vum_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 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.471 55.300 0.284 0.000 0.988 1 M CB 0.000 32.736 32.600 0.226 0.000 1.302 2 I N -0.384 120.251 120.570 0.109 0.000 9.216 2 I HA -0.212 3.958 4.170 0.000 0.000 0.126 2 I C -0.407 175.514 176.117 -0.327 0.000 1.859 2 I CA 0.584 61.874 61.300 -0.017 0.000 2.053 2 I CB -0.633 37.354 38.000 -0.023 0.000 3.960 2 I HN 0.145 nan 8.210 nan 0.000 0.174 3 V N 5.092 124.847 119.914 -0.266 0.000 2.607 3 V HA 0.343 4.463 4.120 0.000 0.000 0.289 3 V C -2.016 173.896 176.094 -0.304 0.000 1.053 3 V CA -1.192 60.837 62.300 -0.451 0.000 0.996 3 V CB 1.223 32.922 31.823 -0.207 0.000 0.995 3 V HN 0.595 nan 8.190 nan 0.000 0.476 4 P HA 0.267 nan 4.420 nan 0.000 0.286 4 P C -0.455 176.754 177.300 -0.151 0.000 1.321 4 P CA -0.250 62.718 63.100 -0.220 0.000 0.790 4 P CB 0.708 32.208 31.700 -0.333 0.000 0.897 5 V N 6.088 125.957 119.914 -0.075 0.000 2.599 5 V HA 0.010 4.130 4.120 0.000 0.000 0.300 5 V C 0.810 176.875 176.094 -0.048 0.000 1.034 5 V CA 0.143 62.419 62.300 -0.041 0.000 1.115 5 V CB -0.875 30.941 31.823 -0.012 0.000 0.934 5 V HN 0.699 nan 8.190 nan 0.000 0.485 6 R N 1.731 122.200 120.500 -0.052 0.000 1.141 6 R HA -0.167 4.173 4.340 0.000 0.000 0.417 6 R C -0.122 176.107 176.300 -0.119 0.000 1.358 6 R CA 0.359 56.428 56.100 -0.053 0.000 1.340 6 R CB -1.056 29.237 30.300 -0.012 0.000 3.720 6 R HN 0.940 nan 8.270 nan 0.000 0.490 7 C N 4.500 123.722 119.300 -0.130 0.000 2.593 7 C HA 0.289 4.749 4.460 0.000 0.000 0.409 7 C C 1.972 176.906 174.990 -0.094 0.000 1.304 7 C CA -0.494 58.393 59.018 -0.217 0.000 2.007 7 C CB -0.661 26.989 27.740 -0.149 0.000 2.614 7 C HN 0.629 nan 8.230 nan 0.000 0.585 8 F N 3.264 123.191 119.950 -0.038 0.000 2.011 8 F HA -0.194 4.333 4.527 0.000 0.000 0.296 8 F C 2.741 178.519 175.800 -0.037 0.000 1.144 8 F CA 1.802 59.780 58.000 -0.036 0.000 1.185 8 F CB -0.925 38.055 39.000 -0.034 0.000 0.961 8 F HN 0.716 nan 8.300 nan 0.000 0.485 9 S N 0.218 116.020 115.700 0.170 0.000 2.414 9 S HA -0.353 4.117 4.470 0.000 0.000 0.238 9 S C 2.032 176.638 174.600 0.010 0.000 1.055 9 S CA 1.978 60.212 58.200 0.058 0.000 1.174 9 S CB -1.136 62.063 63.200 -0.002 0.000 1.087 9 S HN 0.700 nan 8.310 nan 0.000 0.428 10 C N -0.881 118.408 119.300 -0.019 0.000 2.609 10 C HA 0.718 5.179 4.460 0.000 0.000 0.305 10 C C 2.107 177.089 174.990 -0.013 0.000 1.319 10 C CA 0.423 59.424 59.018 -0.028 0.000 1.793 10 C CB -0.165 27.544 27.740 -0.053 0.000 2.260 10 C HN 0.787 nan 8.230 nan 0.000 0.535 11 G N 0.772 109.565 108.800 -0.011 0.000 2.316 11 G HA2 -0.154 3.806 3.960 0.000 0.000 0.203 11 G HA3 -0.154 3.806 3.960 0.000 0.000 0.203 11 G C 0.114 175.005 174.900 -0.015 0.000 0.999 11 G CA 0.136 45.234 45.100 -0.004 0.000 0.649 11 G HN 0.737 nan 8.290 nan 0.000 0.489 12 K N 1.856 122.241 120.400 -0.025 0.000 2.511 12 K HA 0.345 4.665 4.320 0.000 0.000 0.280 12 K C 1.279 177.863 176.600 -0.027 0.000 1.008 12 K CA 0.173 56.446 56.287 -0.023 0.000 1.050 12 K CB 0.410 32.895 32.500 -0.026 0.000 0.889 12 K HN 0.269 nan 8.250 nan 0.000 0.484 13 V N 3.590 123.495 119.914 -0.015 0.000 3.209 13 V HA -0.058 4.062 4.120 0.000 0.000 0.305 13 V C 0.863 176.948 176.094 -0.015 0.000 1.127 13 V CA 0.059 62.352 62.300 -0.012 0.000 1.235 13 V CB 0.912 32.735 31.823 0.001 0.000 0.987 13 V HN 0.729 nan 8.190 nan 0.000 0.499 14 V N 0.771 120.678 119.914 -0.011 0.000 4.210 14 V HA 0.199 4.319 4.120 0.000 0.000 0.481 14 V C 1.454 177.570 176.094 0.037 0.000 1.776 14 V CA 0.393 62.695 62.300 0.002 0.000 1.990 14 V CB -0.142 31.657 31.823 -0.040 0.000 1.062 14 V HN 0.972 nan 8.190 nan 0.000 0.513 15 G N 1.733 110.553 108.800 0.035 0.000 2.394 15 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 15 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 15 G C 0.978 175.948 174.900 0.116 0.000 1.165 15 G CA 1.469 46.604 45.100 0.059 0.000 0.784 15 G HN 0.681 nan 8.290 nan 0.000 0.535 16 D N 1.311 121.766 120.400 0.092 0.000 2.097 16 D HA -0.084 4.556 4.640 0.000 0.000 0.195 16 D C 1.988 178.364 176.300 0.127 0.000 0.989 16 D CA 0.930 54.988 54.000 0.098 0.000 0.827 16 D CB -0.402 40.435 40.800 0.062 0.000 0.966 16 D HN 0.228 nan 8.370 nan 0.000 0.456 17 K N -0.222 120.250 120.400 0.119 0.000 2.442 17 K HA -0.116 4.204 4.320 0.000 0.000 0.200 17 K C 1.521 178.244 176.600 0.204 0.000 1.045 17 K CA 0.715 57.078 56.287 0.126 0.000 0.937 17 K CB -0.330 32.228 32.500 0.096 0.000 0.757 17 K HN 0.426 nan 8.250 nan 0.000 0.474 18 W N 1.703 123.040 121.300 0.063 0.000 2.352 18 W HA -0.244 4.416 4.660 0.000 0.000 0.322 18 W C 1.309 177.907 176.519 0.131 0.000 1.208 18 W CA 1.529 58.935 57.345 0.103 0.000 1.286 18 W CB -0.042 29.483 29.460 0.109 0.000 1.167 18 W HN 0.144 nan 8.180 nan 0.000 0.469 19 E N 0.338 120.575 120.200 0.062 0.000 2.130 19 E HA -0.216 4.134 4.350 0.000 0.000 0.196 19 E C 2.168 178.690 176.600 -0.131 0.000 0.998 19 E CA 1.954 58.300 56.400 -0.090 0.000 0.806 19 E CB -0.481 29.237 29.700 0.030 0.000 0.738 19 E HN 0.153 nan 8.360 nan 0.000 0.459 20 S N 0.602 116.274 115.700 -0.046 0.000 2.365 20 S HA -0.237 4.234 4.470 0.000 0.000 0.225 20 S C 1.740 176.292 174.600 -0.081 0.000 1.039 20 S CA 1.569 59.745 58.200 -0.040 0.000 1.033 20 S CB -0.514 62.693 63.200 0.012 0.000 0.887 20 S HN 0.380 nan 8.310 nan 0.000 0.447 21 Y N 2.154 122.305 120.300 -0.248 0.000 2.060 21 Y HA -0.103 4.448 4.550 0.000 0.000 0.276 21 Y C 2.138 177.787 175.900 -0.419 0.000 1.127 21 Y CA 1.302 59.212 58.100 -0.315 0.000 1.104 21 Y CB -0.809 37.430 38.460 -0.367 0.000 0.983 21 Y HN 0.159 nan 8.280 nan 0.000 0.483 22 L N 1.496 122.309 121.223 -0.683 0.000 2.450 22 L HA -0.227 4.114 4.340 0.000 0.000 0.225 22 L C 1.433 178.044 176.870 -0.432 0.000 1.145 22 L CA 1.836 56.260 54.840 -0.693 0.000 0.801 22 L CB -1.555 40.059 42.059 -0.741 0.000 0.924 22 L HN 0.432 nan 8.230 nan 0.000 0.447 23 N N -1.305 117.190 118.700 -0.341 0.000 2.322 23 N HA 0.020 4.760 4.740 0.000 0.000 0.186 23 N C 1.543 176.926 175.510 -0.212 0.000 1.037 23 N CA 0.549 53.468 53.050 -0.218 0.000 0.869 23 N CB -0.098 38.301 38.487 -0.147 0.000 1.036 23 N HN 0.293 nan 8.380 nan 0.000 0.439 24 L N 0.883 121.976 121.223 -0.216 0.000 2.661 24 L HA -0.132 4.209 4.340 0.000 0.000 0.236 24 L C 1.327 178.064 176.870 -0.221 0.000 1.176 24 L CA 0.523 55.255 54.840 -0.180 0.000 0.836 24 L CB -0.499 41.473 42.059 -0.145 0.000 0.960 24 L HN 0.309 nan 8.230 nan 0.000 0.455 25 L N -1.475 119.570 121.223 -0.297 0.000 2.471 25 L HA -0.049 4.291 4.340 0.000 0.000 0.186 25 L C 2.493 179.251 176.870 -0.187 0.000 1.191 25 L CA 0.457 55.129 54.840 -0.280 0.000 0.835 25 L CB -0.684 41.136 42.059 -0.399 0.000 1.092 25 L HN 0.131 nan 8.230 nan 0.000 0.495 26 Q N 0.548 120.237 119.800 -0.185 0.000 2.103 26 Q HA -0.296 4.044 4.340 0.000 0.000 0.213 26 Q C 1.736 177.676 176.000 -0.099 0.000 1.008 26 Q CA 2.485 58.212 55.803 -0.127 0.000 0.879 26 Q CB 0.054 28.721 28.738 -0.118 0.000 0.946 26 Q HN 0.509 nan 8.270 nan 0.000 0.413 27 E N -0.271 119.869 120.200 -0.100 0.000 2.046 27 E HA -0.074 4.276 4.350 0.000 0.000 0.199 27 E C 1.580 178.137 176.600 -0.071 0.000 0.948 27 E CA 0.671 57.025 56.400 -0.076 0.000 0.876 27 E CB -0.065 29.594 29.700 -0.068 0.000 0.901 27 E HN 0.344 nan 8.360 nan 0.000 0.479 28 D N 1.370 121.725 120.400 -0.074 0.000 2.397 28 D HA -0.124 4.516 4.640 0.000 0.000 0.219 28 D C -0.590 175.672 176.300 -0.065 0.000 0.975 28 D CA 0.709 54.670 54.000 -0.064 0.000 0.940 28 D CB -0.287 40.475 40.800 -0.064 0.000 0.884 28 D HN 0.190 nan 8.370 nan 0.000 0.505 29 E N -0.333 119.821 120.200 -0.077 0.000 2.272 29 E HA -0.221 4.129 4.350 0.000 0.000 0.160 29 E C -0.702 175.858 176.600 -0.067 0.000 1.627 29 E CA 0.090 56.446 56.400 -0.074 0.000 0.641 29 E CB -0.987 28.680 29.700 -0.056 0.000 1.060 29 E HN 0.462 nan 8.360 nan 0.000 0.324 30 L N 1.934 123.106 121.223 -0.084 0.000 2.362 30 L HA 0.315 4.655 4.340 0.000 0.000 0.271 30 L C 0.549 177.374 176.870 -0.075 0.000 1.002 30 L CA -1.299 53.501 54.840 -0.066 0.000 0.818 30 L CB 1.391 43.414 42.059 -0.060 0.000 1.298 30 L HN 0.195 nan 8.230 nan 0.000 0.420 31 D N 1.219 121.593 120.400 -0.043 0.000 2.382 31 D HA 0.019 4.659 4.640 0.000 0.000 0.240 31 D C 0.609 176.905 176.300 -0.006 0.000 1.146 31 D CA -0.349 53.634 54.000 -0.028 0.000 0.897 31 D CB 1.087 41.881 40.800 -0.009 0.000 1.197 31 D HN 0.428 nan 8.370 nan 0.000 0.432 32 E N 1.673 121.887 120.200 0.023 0.000 2.059 32 E HA -0.209 4.141 4.350 0.000 0.000 0.237 32 E C 2.182 178.860 176.600 0.130 0.000 1.023 32 E CA 2.216 58.688 56.400 0.120 0.000 0.918 32 E CB -1.181 28.605 29.700 0.144 0.000 0.824 32 E HN 0.755 nan 8.360 nan 0.000 0.534 33 G N -0.488 108.369 108.800 0.094 0.000 2.805 33 G HA2 -0.429 3.531 3.960 0.000 0.000 0.227 33 G HA3 -0.429 3.531 3.960 0.000 0.000 0.227 33 G C 1.784 176.724 174.900 0.067 0.000 1.143 33 G CA 2.288 47.432 45.100 0.073 0.000 0.759 33 G HN 0.364 nan 8.290 nan 0.000 0.634 34 T N 1.321 115.904 114.554 0.049 0.000 2.708 34 T HA 0.091 4.441 4.350 0.000 0.000 0.266 34 T C 2.828 177.557 174.700 0.047 0.000 1.037 34 T CA 1.963 64.085 62.100 0.036 0.000 1.146 34 T CB -0.569 68.308 68.868 0.015 0.000 0.865 34 T HN 0.540 nan 8.240 nan 0.000 0.435 35 A N 1.651 124.505 122.820 0.057 0.000 1.869 35 A HA -0.154 4.166 4.320 0.000 0.000 0.218 35 A C 2.273 179.932 177.584 0.125 0.000 1.203 35 A CA 1.838 53.919 52.037 0.074 0.000 0.638 35 A CB -1.194 17.847 19.000 0.067 0.000 0.831 35 A HN 0.500 nan 8.150 nan 0.000 0.450 36 L N -0.568 120.757 121.223 0.170 0.000 1.978 36 L HA -0.279 4.061 4.340 0.000 0.000 0.218 36 L C 2.883 179.793 176.870 0.066 0.000 1.075 36 L CA 1.875 56.780 54.840 0.108 0.000 0.767 36 L CB -0.909 41.195 42.059 0.074 0.000 0.890 36 L HN 0.385 nan 8.230 nan 0.000 0.434 37 S N -0.799 114.935 115.700 0.057 0.000 2.389 37 S HA -0.303 4.168 4.470 0.000 0.000 0.231 37 S C 2.090 176.710 174.600 0.033 0.000 1.052 37 S CA 1.920 60.145 58.200 0.041 0.000 1.053 37 S CB -0.392 62.830 63.200 0.036 0.000 0.886 37 S HN 0.335 nan 8.310 nan 0.000 0.456 38 R N 0.479 121.000 120.500 0.034 0.000 2.119 38 R HA 0.148 4.488 4.340 0.000 0.000 0.222 38 R C 1.840 178.156 176.300 0.027 0.000 1.088 38 R CA 0.620 56.735 56.100 0.025 0.000 0.984 38 R CB -0.208 30.103 30.300 0.017 0.000 0.884 38 R HN 0.333 nan 8.270 nan 0.000 0.447 39 L N -0.048 121.199 121.223 0.040 0.000 2.549 39 L HA 0.059 4.399 4.340 0.000 0.000 0.229 39 L C 1.068 177.956 176.870 0.030 0.000 1.158 39 L CA 0.920 55.785 54.840 0.041 0.000 0.842 39 L CB 0.043 42.140 42.059 0.064 0.000 0.952 39 L HN 0.576 nan 8.230 nan 0.000 0.452 40 G N 0.142 108.957 108.800 0.026 0.000 2.149 40 G HA2 -0.262 3.698 3.960 0.000 0.000 0.235 40 G HA3 -0.262 3.698 3.960 0.000 0.000 0.235 40 G C 0.120 175.030 174.900 0.016 0.000 1.018 40 G CA -0.333 44.778 45.100 0.019 0.000 0.728 40 G HN 0.238 nan 8.290 nan 0.000 0.508 41 L N 0.503 121.738 121.223 0.020 0.000 2.397 41 L HA 0.362 4.702 4.340 0.000 0.000 0.263 41 L C 1.526 178.410 176.870 0.024 0.000 1.136 41 L CA -0.480 54.368 54.840 0.013 0.000 1.019 41 L CB 0.749 42.811 42.059 0.006 0.000 1.352 41 L HN 0.257 nan 8.230 nan 0.000 0.420 42 K N 2.479 122.891 120.400 0.021 0.000 1.997 42 K HA -0.006 4.314 4.320 0.000 0.000 0.219 42 K C 0.833 177.467 176.600 0.057 0.000 1.023 42 K CA 0.308 56.616 56.287 0.034 0.000 1.003 42 K CB 0.178 32.692 32.500 0.023 0.000 0.842 42 K HN 0.406 nan 8.250 nan 0.000 0.445 43 R N 2.150 122.671 120.500 0.036 0.000 2.538 43 R HA -0.109 4.231 4.340 0.000 0.000 0.282 43 R C 0.998 177.317 176.300 0.031 0.000 1.009 43 R CA 0.492 56.617 56.100 0.042 0.000 1.063 43 R CB -1.108 29.132 30.300 -0.101 0.000 0.945 43 R HN 0.683 nan 8.270 nan 0.000 0.414 44 Y N 0.889 121.191 120.300 0.003 0.000 2.264 44 Y HA -0.375 4.175 4.550 0.000 0.000 0.282 44 Y C 2.281 178.179 175.900 -0.003 0.000 1.204 44 Y CA 1.085 59.186 58.100 0.002 0.000 1.228 44 Y CB -1.347 37.118 38.460 0.008 0.000 0.971 44 Y HN 0.701 nan 8.280 nan 0.000 0.538 45 C N 1.069 120.231 119.300 -0.231 0.000 2.413 45 C HA -0.256 4.204 4.460 0.000 0.000 0.277 45 C C 2.741 177.684 174.990 -0.079 0.000 1.228 45 C CA 0.563 59.487 59.018 -0.158 0.000 1.731 45 C CB -1.716 25.891 27.740 -0.222 0.000 2.042 45 C HN 0.809 nan 8.230 nan 0.000 0.468 46 C N 0.525 119.777 119.300 -0.081 0.000 2.467 46 C HA 0.165 4.625 4.460 0.000 0.000 0.279 46 C C 2.843 177.803 174.990 -0.050 0.000 1.347 46 C CA 0.495 59.467 59.018 -0.078 0.000 1.748 46 C CB -1.509 26.192 27.740 -0.065 0.000 1.977 46 C HN 0.627 nan 8.230 nan 0.000 0.501 47 R N 2.108 122.606 120.500 -0.003 0.000 2.122 47 R HA -0.229 4.111 4.340 0.000 0.000 0.236 47 R C 2.542 178.847 176.300 0.009 0.000 1.129 47 R CA 2.646 58.759 56.100 0.022 0.000 0.925 47 R CB -0.443 29.909 30.300 0.086 0.000 0.850 47 R HN 0.697 nan 8.270 nan 0.000 0.431 48 R N 0.350 120.874 120.500 0.040 0.000 2.139 48 R HA -0.166 4.174 4.340 0.000 0.000 0.243 48 R C 1.943 178.233 176.300 -0.016 0.000 1.145 48 R CA 1.794 57.914 56.100 0.035 0.000 0.976 48 R CB -0.703 29.639 30.300 0.070 0.000 0.866 48 R HN 0.122 nan 8.270 nan 0.000 0.449 49 M N 0.565 120.121 119.600 -0.074 0.000 2.115 49 M HA -0.091 4.389 4.480 0.000 0.000 0.258 49 M C 1.868 178.107 176.300 -0.102 0.000 1.071 49 M CA 1.698 56.901 55.300 -0.161 0.000 1.100 49 M CB -0.311 32.151 32.600 -0.230 0.000 1.292 49 M HN 0.214 nan 8.290 nan 0.000 0.415 50 I N -0.650 119.877 120.570 -0.072 0.000 2.193 50 I HA -0.196 3.974 4.170 0.000 0.000 0.240 50 I C 2.245 178.348 176.117 -0.023 0.000 1.084 50 I CA 0.994 62.278 61.300 -0.027 0.000 1.365 50 I CB -1.598 36.310 38.000 -0.154 0.000 1.064 50 I HN 0.321 nan 8.210 nan 0.000 0.410 51 L N 0.525 121.700 121.223 -0.080 0.000 2.551 51 L HA -0.148 4.192 4.340 0.000 0.000 0.230 51 L C 1.650 178.570 176.870 0.083 0.000 1.163 51 L CA 1.776 56.620 54.840 0.006 0.000 0.826 51 L CB -0.833 41.245 42.059 0.031 0.000 0.943 51 L HN 0.157 nan 8.230 nan 0.000 0.452 52 T N -2.635 111.962 114.554 0.071 0.000 3.003 52 T HA 0.086 4.436 4.350 0.000 0.000 0.261 52 T C 0.390 175.154 174.700 0.106 0.000 1.003 52 T CA -0.249 61.901 62.100 0.083 0.000 0.917 52 T CB -0.345 68.560 68.868 0.061 0.000 1.084 52 T HN 0.473 nan 8.240 nan 0.000 0.522 53 H N 1.319 120.356 119.070 -0.055 0.000 2.886 53 H HA 0.349 4.905 4.556 0.000 0.000 0.329 53 H C -1.031 174.238 175.328 -0.098 0.000 1.044 53 H CA -0.008 55.940 56.048 -0.167 0.000 1.456 53 H CB 0.511 29.998 29.762 -0.459 0.000 1.464 53 H HN -0.066 nan 8.280 nan 0.000 0.573 54 V N 6.009 126.047 119.914 0.206 0.000 2.284 54 V HA -0.040 4.080 4.120 0.000 0.000 0.274 54 V C -0.228 175.878 176.094 0.020 0.000 1.023 54 V CA -0.570 61.741 62.300 0.018 0.000 0.808 54 V CB 0.927 32.786 31.823 0.061 0.000 1.035 54 V HN 0.851 nan 8.190 nan 0.000 0.445 55 D N 4.079 124.256 120.400 -0.372 0.000 2.429 55 D HA 0.108 4.749 4.640 0.000 0.000 0.253 55 D C 1.158 177.453 176.300 -0.009 0.000 1.294 55 D CA 0.295 54.198 54.000 -0.162 0.000 1.063 55 D CB 0.473 41.069 40.800 -0.340 0.000 1.096 55 D HN 0.478 nan 8.370 nan 0.000 0.516 56 L N 3.566 124.820 121.223 0.051 0.000 2.072 56 L HA -0.060 4.280 4.340 0.000 0.000 0.205 56 L C 2.452 179.225 176.870 -0.162 0.000 1.079 56 L CA 0.412 55.156 54.840 -0.159 0.000 0.752 56 L CB -0.467 41.505 42.059 -0.144 0.000 0.906 56 L HN 0.528 nan 8.230 nan 0.000 0.436 57 I N 0.080 120.814 120.570 0.272 0.000 2.227 57 I HA -0.398 3.772 4.170 0.000 0.000 0.250 57 I C 2.519 178.757 176.117 0.201 0.000 1.087 57 I CA 1.570 63.129 61.300 0.432 0.000 1.352 57 I CB -0.032 38.127 38.000 0.265 0.000 1.043 57 I HN 0.364 nan 8.210 nan 0.000 0.425 58 E N 1.325 121.564 120.200 0.065 0.000 2.038 58 E HA -0.256 4.094 4.350 0.000 0.000 0.195 58 E C 2.151 178.725 176.600 -0.043 0.000 1.000 58 E CA 1.781 58.194 56.400 0.022 0.000 0.803 58 E CB -0.271 29.433 29.700 0.007 0.000 0.750 58 E HN 0.660 nan 8.360 nan 0.000 0.448 59 K N -0.171 120.130 120.400 -0.164 0.000 2.097 59 K HA -0.085 4.235 4.320 0.000 0.000 0.205 59 K C 2.221 178.705 176.600 -0.193 0.000 1.050 59 K CA 0.980 57.122 56.287 -0.242 0.000 0.938 59 K CB -0.316 31.991 32.500 -0.323 0.000 0.718 59 K HN 0.030 nan 8.250 nan 0.000 0.442 60 F N 1.612 121.604 119.950 0.070 0.000 2.126 60 F HA -0.152 4.376 4.527 0.000 0.000 0.299 60 F C 2.098 177.994 175.800 0.160 0.000 1.096 60 F CA 1.003 59.124 58.000 0.201 0.000 1.255 60 F CB -0.767 38.323 39.000 0.150 0.000 0.997 60 F HN -0.079 nan 8.300 nan 0.000 0.479 61 L N -0.563 120.806 121.223 0.243 0.000 2.353 61 L HA -0.167 4.174 4.340 0.000 0.000 0.220 61 L C 2.344 179.245 176.870 0.052 0.000 1.133 61 L CA 0.841 55.766 54.840 0.141 0.000 0.798 61 L CB -0.380 41.740 42.059 0.102 0.000 0.922 61 L HN 0.049 nan 8.230 nan 0.000 0.445 62 R N -1.342 119.120 120.500 -0.063 0.000 2.323 62 R HA -0.022 4.318 4.340 0.000 0.000 0.198 62 R C -0.049 176.118 176.300 -0.220 0.000 0.988 62 R CA 0.013 56.013 56.100 -0.167 0.000 1.041 62 R CB 0.114 30.258 30.300 -0.260 0.000 0.926 62 R HN 0.189 nan 8.270 nan 0.000 0.476 63 Y N -0.451 119.888 120.300 0.065 0.000 2.301 63 Y HA 0.021 4.572 4.550 0.000 0.000 0.328 63 Y C 1.301 177.229 175.900 0.046 0.000 1.242 63 Y CA -0.595 57.541 58.100 0.059 0.000 1.323 63 Y CB 0.821 39.331 38.460 0.082 0.000 1.266 63 Y HN -0.032 nan 8.280 nan 0.000 0.527 64 N N 1.385 120.222 118.700 0.230 0.000 2.084 64 N HA -0.013 4.727 4.740 0.000 0.000 0.188 64 N C -1.555 174.013 175.510 0.096 0.000 1.078 64 N CA 0.467 53.593 53.050 0.126 0.000 0.877 64 N CB -1.041 37.507 38.487 0.101 0.000 1.051 64 N HN 0.571 nan 8.380 nan 0.000 0.440 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.131 63.100 0.052 0.000 0.000 65 P CB 0.000 31.721 31.700 0.035 0.000 0.000