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 1t4a_1_A DATA FIRST_RESID 2 DATA SEQUENCE YKVKVYVSLK ESVLDPQGSA VQHALHSXTY NEVQDVRIGK YXELTIEKSD DATA SEQUENCE RDLDVLVKEX CEKLLANTVI EDYRYEVEE 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.901 175.900 0.002 0.000 1.272 2 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 2 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 3 K N 2.166 122.690 120.400 0.207 0.000 2.425 3 K HA 0.766 5.086 4.320 -0.001 0.000 0.259 3 K C -1.857 174.794 176.600 0.085 0.000 0.978 3 K CA -0.536 55.813 56.287 0.102 0.000 0.883 3 K CB 1.083 33.632 32.500 0.082 0.000 1.110 3 K HN 0.481 nan 8.250 nan 0.000 0.436 4 V N 5.145 125.079 119.914 0.032 0.000 2.350 4 V HA 0.267 4.387 4.120 -0.001 0.000 0.276 4 V C -0.304 175.765 176.094 -0.042 0.000 1.028 4 V CA -0.730 61.577 62.300 0.011 0.000 0.860 4 V CB 1.092 32.885 31.823 -0.051 0.000 0.990 4 V HN 0.695 nan 8.190 nan 0.000 0.453 5 K N 4.018 124.426 120.400 0.013 0.000 2.234 5 K HA 0.659 4.978 4.320 -0.001 0.000 0.277 5 K C -1.015 175.530 176.600 -0.091 0.000 1.038 5 K CA -0.459 55.756 56.287 -0.120 0.000 0.888 5 K CB 1.895 34.442 32.500 0.079 0.000 1.091 5 K HN 0.459 nan 8.250 nan 0.000 0.467 6 V N 4.176 123.895 119.914 -0.326 0.000 2.540 6 V HA 0.310 4.429 4.120 -0.001 0.000 0.302 6 V C -1.211 174.759 176.094 -0.207 0.000 1.035 6 V CA -0.968 61.274 62.300 -0.097 0.000 0.873 6 V CB 0.916 32.691 31.823 -0.081 0.000 0.992 6 V HN 0.570 nan 8.190 nan 0.000 0.428 7 Y N 3.122 123.532 120.300 0.182 0.000 2.334 7 Y HA 0.616 5.165 4.550 -0.001 0.000 0.336 7 Y C -0.023 175.977 175.900 0.167 0.000 0.960 7 Y CA -0.920 57.303 58.100 0.204 0.000 1.164 7 Y CB 1.833 40.412 38.460 0.199 0.000 1.155 7 Y HN 0.353 nan 8.280 nan 0.000 0.478 8 V N 3.899 123.959 119.914 0.243 0.000 2.370 8 V HA 0.654 4.773 4.120 -0.001 0.000 0.283 8 V C -0.434 175.754 176.094 0.156 0.000 1.023 8 V CA -0.578 61.835 62.300 0.188 0.000 0.857 8 V CB 1.192 33.086 31.823 0.118 0.000 0.985 8 V HN 0.828 nan 8.190 nan 0.000 0.443 9 S N 4.721 120.504 115.700 0.138 0.000 2.546 9 S HA 0.733 5.203 4.470 -0.001 0.000 0.274 9 S C -0.848 173.796 174.600 0.074 0.000 1.121 9 S CA -0.938 57.321 58.200 0.098 0.000 0.887 9 S CB 1.412 64.668 63.200 0.092 0.000 1.094 9 S HN 0.441 nan 8.310 nan 0.000 0.474 10 L N 2.295 123.551 121.223 0.056 0.000 2.485 10 L HA 0.192 4.532 4.340 -0.001 0.000 0.275 10 L C 0.859 177.750 176.870 0.035 0.000 1.207 10 L CA -0.166 54.700 54.840 0.043 0.000 0.855 10 L CB 0.164 42.243 42.059 0.033 0.000 1.114 10 L HN 0.667 nan 8.230 nan 0.000 0.485 11 K N 2.209 122.627 120.400 0.030 0.000 2.414 11 K HA -0.076 4.243 4.320 -0.001 0.000 0.272 11 K C 1.027 177.635 176.600 0.014 0.000 0.993 11 K CA -0.049 56.250 56.287 0.019 0.000 0.964 11 K CB 0.620 33.131 32.500 0.017 0.000 0.925 11 K HN 0.581 nan 8.250 nan 0.000 0.487 12 E N 1.463 121.667 120.200 0.007 0.000 2.086 12 E HA -0.271 4.079 4.350 -0.001 0.000 0.200 12 E C 1.334 177.938 176.600 0.006 0.000 1.012 12 E CA 2.124 58.527 56.400 0.005 0.000 0.812 12 E CB 0.050 29.750 29.700 -0.001 0.000 0.743 12 E HN 0.656 nan 8.360 nan 0.000 0.453 13 S N -0.487 115.217 115.700 0.006 0.000 2.607 13 S HA 0.053 4.523 4.470 -0.001 0.000 0.224 13 S C 0.495 175.100 174.600 0.008 0.000 0.969 13 S CA -0.181 58.023 58.200 0.006 0.000 0.927 13 S CB 0.349 63.552 63.200 0.005 0.000 0.772 13 S HN 0.034 nan 8.310 nan 0.000 0.533 14 V N 2.835 122.756 119.914 0.011 0.000 2.394 14 V HA 0.360 4.480 4.120 -0.001 0.000 0.282 14 V C 0.183 176.284 176.094 0.012 0.000 1.031 14 V CA -0.884 61.423 62.300 0.013 0.000 0.881 14 V CB 1.304 33.138 31.823 0.017 0.000 0.982 14 V HN 0.434 nan 8.190 nan 0.000 0.451 15 L N 3.772 125.001 121.223 0.010 0.000 2.426 15 L HA 0.321 4.660 4.340 -0.001 0.000 0.271 15 L C 0.183 177.059 176.870 0.010 0.000 1.169 15 L CA 0.013 54.858 54.840 0.009 0.000 0.836 15 L CB 0.389 42.452 42.059 0.006 0.000 1.112 15 L HN 0.614 nan 8.230 nan 0.000 0.465 16 D N 4.117 124.523 120.400 0.010 0.000 2.458 16 D HA 0.211 4.851 4.640 -0.001 0.000 0.258 16 D C -1.456 174.848 176.300 0.007 0.000 1.134 16 D CA -2.076 51.931 54.000 0.011 0.000 0.915 16 D CB 1.172 41.980 40.800 0.014 0.000 1.028 16 D HN 0.185 nan 8.370 nan 0.000 0.508 17 P HA -0.195 nan 4.420 nan 0.000 0.220 17 P C 1.370 178.673 177.300 0.005 0.000 1.148 17 P CA 0.816 63.917 63.100 0.003 0.000 0.803 17 P CB 0.590 32.291 31.700 0.002 0.000 0.782 18 Q N 0.119 119.924 119.800 0.008 0.000 2.050 18 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 18 Q C 2.392 178.397 176.000 0.008 0.000 0.980 18 Q CA 2.006 57.815 55.803 0.010 0.000 0.840 18 Q CB -0.838 27.907 28.738 0.012 0.000 0.898 18 Q HN 0.208 nan 8.270 nan 0.000 0.424 19 G N -0.222 108.582 108.800 0.006 0.000 2.402 19 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.216 19 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.216 19 G C 1.427 176.323 174.900 -0.008 0.000 1.162 19 G CA 0.881 45.981 45.100 -0.000 0.000 0.777 19 G HN 0.416 nan 8.290 nan 0.000 0.539 20 S N 0.708 116.406 115.700 -0.004 0.000 2.400 20 S HA 0.023 4.492 4.470 -0.001 0.000 0.232 20 S C 2.621 177.224 174.600 0.004 0.000 1.025 20 S CA 1.693 59.889 58.200 -0.007 0.000 0.993 20 S CB -0.350 62.846 63.200 -0.007 0.000 0.808 20 S HN 0.530 nan 8.310 nan 0.000 0.478 21 A N 0.464 123.293 122.820 0.015 0.000 1.898 21 A HA 0.110 4.429 4.320 -0.001 0.000 0.214 21 A C 2.309 179.927 177.584 0.056 0.000 1.183 21 A CA 1.354 53.420 52.037 0.048 0.000 0.622 21 A CB -0.835 18.187 19.000 0.036 0.000 0.824 21 A HN 0.434 nan 8.150 nan 0.000 0.444 22 V N 0.116 120.039 119.914 0.015 0.000 2.427 22 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 22 V C 2.705 178.775 176.094 -0.040 0.000 1.051 22 V CA 2.278 64.575 62.300 -0.005 0.000 1.048 22 V CB -0.721 31.095 31.823 -0.012 0.000 0.666 22 V HN 0.771 nan 8.190 nan 0.000 0.456 23 Q N -0.415 119.340 119.800 -0.075 0.000 2.084 23 Q HA -0.301 4.039 4.340 -0.001 0.000 0.202 23 Q C 2.274 178.076 176.000 -0.331 0.000 0.978 23 Q CA 2.318 57.987 55.803 -0.224 0.000 0.844 23 Q CB -0.223 28.387 28.738 -0.214 0.000 0.898 23 Q HN 0.835 nan 8.270 nan 0.000 0.426 24 H N -0.137 118.805 119.070 -0.213 0.000 2.319 24 H HA -0.076 4.480 4.556 -0.001 0.000 0.299 24 H C 1.698 177.010 175.328 -0.025 0.000 1.092 24 H CA 2.225 58.213 56.048 -0.100 0.000 1.302 24 H CB -0.370 29.376 29.762 -0.027 0.000 1.373 24 H HN 0.360 nan 8.280 nan 0.000 0.497 25 A N 0.695 123.445 122.820 -0.117 0.000 1.902 25 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 25 A C 2.672 180.234 177.584 -0.036 0.000 1.181 25 A CA 1.545 53.504 52.037 -0.130 0.000 0.623 25 A CB -0.977 18.003 19.000 -0.034 0.000 0.818 25 A HN 0.480 nan 8.150 nan 0.000 0.443 26 L N -1.416 119.813 121.223 0.011 0.000 2.042 26 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 26 L C 2.576 179.595 176.870 0.248 0.000 1.076 26 L CA 1.812 56.751 54.840 0.164 0.000 0.749 26 L CB -0.806 41.306 42.059 0.089 0.000 0.893 26 L HN 0.562 nan 8.230 nan 0.000 0.432 27 H N -1.085 118.020 119.070 0.058 0.000 2.321 27 H HA -0.055 4.500 4.556 -0.000 0.000 0.300 27 H C 1.546 176.843 175.328 -0.053 0.000 1.087 27 H CA 0.317 56.377 56.048 0.019 0.000 1.319 27 H CB 0.115 29.898 29.762 0.035 0.000 1.379 27 H HN 0.287 nan 8.280 nan 0.000 0.501 31 Y N 2.297 122.633 120.300 0.060 0.000 2.880 31 Y HA 0.469 5.019 4.550 -0.000 0.000 0.386 31 Y C 1.304 177.289 175.900 0.142 0.000 1.172 31 Y CA -0.858 57.289 58.100 0.078 0.000 1.770 31 Y CB -0.594 37.909 38.460 0.071 0.000 1.809 31 Y HN 0.305 nan 8.280 nan 0.000 0.472 32 N N 0.712 119.473 118.700 0.101 0.000 2.609 32 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 32 N C 1.547 177.061 175.510 0.007 0.000 1.157 32 N CA 0.489 53.497 53.050 -0.070 0.000 0.918 32 N CB 0.189 38.568 38.487 -0.181 0.000 0.978 32 N HN 0.549 nan 8.380 nan 0.000 0.448 33 E N 0.120 120.382 120.200 0.103 0.000 2.427 33 E HA -0.029 4.320 4.350 -0.001 0.000 0.196 33 E C 0.076 176.748 176.600 0.121 0.000 1.028 33 E CA 0.270 56.723 56.400 0.087 0.000 0.864 33 E CB -0.052 29.698 29.700 0.084 0.000 0.813 33 E HN 0.069 nan 8.360 nan 0.000 0.514 34 V N 3.399 123.434 119.914 0.201 0.000 2.439 34 V HA -0.027 4.093 4.120 -0.001 0.000 0.271 34 V C 1.218 177.463 176.094 0.251 0.000 1.040 34 V CA 0.079 62.492 62.300 0.189 0.000 1.002 34 V CB 1.168 33.090 31.823 0.165 0.000 1.000 34 V HN 0.123 nan 8.190 nan 0.000 0.477 35 Q N 2.462 122.347 119.800 0.141 0.000 2.297 35 Q HA 0.167 4.506 4.340 -0.001 0.000 0.203 35 Q C 0.368 176.427 176.000 0.098 0.000 0.931 35 Q CA 0.659 56.538 55.803 0.126 0.000 0.885 35 Q CB 0.463 29.245 28.738 0.072 0.000 0.991 35 Q HN 0.904 nan 8.270 nan 0.000 0.498 36 D N -1.325 119.111 120.400 0.060 0.000 2.736 36 D HA 0.403 5.043 4.640 -0.001 0.000 0.223 36 D C -1.657 174.652 176.300 0.014 0.000 1.231 36 D CA -0.512 53.508 54.000 0.033 0.000 0.818 36 D CB 2.135 42.952 40.800 0.028 0.000 1.587 36 D HN -0.264 nan 8.370 nan 0.000 0.463 37 V N 3.396 123.311 119.914 0.002 0.000 2.525 37 V HA 0.626 4.745 4.120 -0.001 0.000 0.299 37 V C -0.673 175.423 176.094 0.003 0.000 1.034 37 V CA -0.807 61.490 62.300 -0.004 0.000 0.863 37 V CB 1.711 33.523 31.823 -0.020 0.000 0.999 37 V HN 0.465 nan 8.190 nan 0.000 0.423 38 R N 5.032 125.538 120.500 0.009 0.000 2.439 38 R HA 0.643 4.983 4.340 -0.001 0.000 0.310 38 R C -1.117 175.197 176.300 0.022 0.000 0.955 38 R CA -0.476 55.634 56.100 0.017 0.000 0.853 38 R CB 2.285 32.597 30.300 0.020 0.000 1.171 38 R HN 0.625 nan 8.270 nan 0.000 0.449 39 I N 1.681 122.266 120.570 0.025 0.000 2.354 39 I HA 0.526 4.695 4.170 -0.001 0.000 0.292 39 I C 0.800 176.943 176.117 0.043 0.000 0.989 39 I CA -0.461 60.858 61.300 0.031 0.000 1.188 39 I CB 2.036 40.049 38.000 0.022 0.000 1.342 39 I HN 0.652 nan 8.210 nan 0.000 0.457 40 G N 5.445 114.280 108.800 0.059 0.000 3.195 40 G HA2 0.645 4.604 3.960 -0.001 0.000 0.217 40 G HA3 0.645 4.604 3.960 -0.001 0.000 0.217 40 G C -1.245 173.705 174.900 0.082 0.000 1.166 40 G CA -0.550 44.595 45.100 0.075 0.000 0.812 40 G HN 0.467 nan 8.290 nan 0.000 0.617 41 K N -0.911 119.550 120.400 0.102 0.000 2.435 41 K HA 0.555 4.875 4.320 -0.001 0.000 0.251 41 K C -1.789 174.892 176.600 0.136 0.000 0.954 41 K CA -0.655 55.688 56.287 0.093 0.000 0.820 41 K CB 2.930 35.457 32.500 0.046 0.000 1.292 41 K HN 0.510 nan 8.250 nan 0.000 0.436 45 L N 2.063 123.209 121.223 -0.129 0.000 2.333 45 L HA 0.410 4.750 4.340 -0.001 0.000 0.280 45 L C 0.013 176.859 176.870 -0.039 0.000 1.004 45 L CA -0.258 54.531 54.840 -0.085 0.000 0.820 45 L CB 1.912 43.913 42.059 -0.097 0.000 1.247 45 L HN 0.401 nan 8.230 nan 0.000 0.416 46 T N 5.077 119.617 114.554 -0.024 0.000 2.771 46 T HA 0.701 5.051 4.350 -0.001 0.000 0.291 46 T C -0.093 174.611 174.700 0.007 0.000 0.954 46 T CA -0.135 61.967 62.100 0.003 0.000 1.045 46 T CB 0.334 69.200 68.868 -0.003 0.000 0.917 46 T HN 0.505 nan 8.240 nan 0.000 0.484 47 I N 0.285 120.878 120.570 0.039 0.000 2.828 47 I HA 0.702 4.871 4.170 -0.001 0.000 0.302 47 I C -0.356 175.781 176.117 0.034 0.000 1.101 47 I CA -1.300 60.022 61.300 0.038 0.000 1.031 47 I CB 2.349 40.382 38.000 0.054 0.000 1.231 47 I HN 0.559 nan 8.210 nan 0.000 0.427 48 E N 3.979 124.183 120.200 0.008 0.000 2.248 48 E HA 0.442 4.792 4.350 -0.001 0.000 0.272 48 E C -1.120 175.483 176.600 0.005 0.000 1.008 48 E CA -1.079 55.306 56.400 -0.024 0.000 0.856 48 E CB 1.613 31.296 29.700 -0.028 0.000 1.120 48 E HN 0.505 nan 8.360 nan 0.000 0.397 49 K N 0.923 121.305 120.400 -0.030 0.000 2.258 49 K HA 0.212 4.532 4.320 -0.001 0.000 0.264 49 K C -0.090 176.521 176.600 0.019 0.000 1.007 49 K CA 0.050 56.352 56.287 0.024 0.000 0.941 49 K CB 0.959 33.452 32.500 -0.011 0.000 0.966 49 K HN 0.768 nan 8.250 nan 0.000 0.480 50 S N -1.160 114.561 115.700 0.035 0.000 2.843 50 S HA 0.093 4.562 4.470 -0.001 0.000 0.301 50 S C 0.447 175.061 174.600 0.023 0.000 1.206 50 S CA -0.788 57.424 58.200 0.019 0.000 0.875 50 S CB 0.974 64.182 63.200 0.013 0.000 1.248 50 S HN 0.709 nan 8.310 nan 0.000 0.555 51 D N 0.211 120.620 120.400 0.015 0.000 2.264 51 D HA -0.018 4.622 4.640 -0.001 0.000 0.208 51 D C 0.352 176.662 176.300 0.017 0.000 0.966 51 D CA 0.486 54.495 54.000 0.014 0.000 0.864 51 D CB 0.043 40.848 40.800 0.008 0.000 0.933 51 D HN 0.353 nan 8.370 nan 0.000 0.499 52 R N 1.253 121.762 120.500 0.015 0.000 2.643 52 R HA 0.075 4.414 4.340 -0.001 0.000 0.270 52 R C -0.195 176.118 176.300 0.022 0.000 1.061 52 R CA -0.382 55.725 56.100 0.012 0.000 1.107 52 R CB 0.483 30.784 30.300 0.003 0.000 0.999 52 R HN 0.066 nan 8.270 nan 0.000 0.460 53 D N 1.601 122.012 120.400 0.018 0.000 2.341 53 D HA -0.034 4.606 4.640 -0.001 0.000 0.245 53 D C 1.131 177.440 176.300 0.015 0.000 1.106 53 D CA -0.292 53.722 54.000 0.024 0.000 0.905 53 D CB 0.977 41.791 40.800 0.023 0.000 1.202 53 D HN 0.226 nan 8.370 nan 0.000 0.426 54 L N 2.737 123.969 121.223 0.016 0.000 1.989 54 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 54 L C 1.655 178.505 176.870 -0.033 0.000 1.071 54 L CA 1.998 56.824 54.840 -0.024 0.000 0.749 54 L CB -0.670 41.342 42.059 -0.078 0.000 0.890 54 L HN 0.480 nan 8.230 nan 0.000 0.431 55 D N -1.145 119.271 120.400 0.027 0.000 2.144 55 D HA -0.176 4.463 4.640 -0.001 0.000 0.199 55 D C 2.003 178.321 176.300 0.031 0.000 0.984 55 D CA 1.767 55.817 54.000 0.082 0.000 0.834 55 D CB -1.046 39.827 40.800 0.122 0.000 0.955 55 D HN 0.295 nan 8.370 nan 0.000 0.465 56 V N 0.539 120.462 119.914 0.014 0.000 2.358 56 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 56 V C 2.594 178.667 176.094 -0.035 0.000 1.047 56 V CA 1.458 63.760 62.300 0.003 0.000 1.035 56 V CB -0.687 31.139 31.823 0.006 0.000 0.658 56 V HN 0.184 nan 8.190 nan 0.000 0.452 57 L N 0.255 121.446 121.223 -0.054 0.000 2.017 57 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 57 L C 2.351 179.130 176.870 -0.151 0.000 1.073 57 L CA 1.974 56.764 54.840 -0.083 0.000 0.745 57 L CB -0.591 41.429 42.059 -0.065 0.000 0.894 57 L HN 0.132 nan 8.230 nan 0.000 0.432 58 V N -0.200 119.571 119.914 -0.238 0.000 2.407 58 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 58 V C 2.622 178.504 176.094 -0.353 0.000 1.055 58 V CA 2.040 64.091 62.300 -0.414 0.000 1.049 58 V CB -0.820 30.464 31.823 -0.898 0.000 0.662 58 V HN 0.451 nan 8.190 nan 0.000 0.455 59 K N -0.148 120.137 120.400 -0.191 0.000 2.097 59 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 59 K C 1.121 177.634 176.600 -0.146 0.000 1.049 59 K CA 0.793 57.035 56.287 -0.076 0.000 0.933 59 K CB -0.046 32.515 32.500 0.102 0.000 0.717 59 K HN 0.595 nan 8.250 nan 0.000 0.442 63 E N 1.751 121.760 120.200 -0.318 0.000 2.106 63 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 63 E C 1.672 178.223 176.600 -0.081 0.000 0.984 63 E CA 1.016 57.342 56.400 -0.124 0.000 0.806 63 E CB -0.032 29.646 29.700 -0.038 0.000 0.750 63 E HN 0.590 nan 8.360 nan 0.000 0.458 64 K N -0.212 120.132 120.400 -0.094 0.000 2.243 64 K HA -0.011 4.308 4.320 -0.001 0.000 0.201 64 K C 1.619 178.180 176.600 -0.064 0.000 1.051 64 K CA 0.643 56.891 56.287 -0.065 0.000 0.970 64 K CB 0.331 32.794 32.500 -0.061 0.000 0.755 64 K HN 0.027 nan 8.250 nan 0.000 0.465 65 L N -1.350 119.821 121.223 -0.087 0.000 2.598 65 L HA 0.126 4.465 4.340 -0.001 0.000 0.205 65 L C 1.219 178.043 176.870 -0.078 0.000 1.054 65 L CA 0.561 55.357 54.840 -0.073 0.000 0.934 65 L CB -0.125 41.891 42.059 -0.072 0.000 1.704 65 L HN -0.165 nan 8.230 nan 0.000 0.491 66 L N 1.337 122.493 121.223 -0.111 0.000 2.079 66 L HA 0.158 4.497 4.340 -0.001 0.000 0.210 66 L C 1.059 177.890 176.870 -0.066 0.000 1.081 66 L CA 1.654 56.432 54.840 -0.104 0.000 0.752 66 L CB -1.142 40.827 42.059 -0.150 0.000 0.896 66 L HN 0.394 nan 8.230 nan 0.000 0.433 67 A N -1.400 121.379 122.820 -0.069 0.000 2.498 67 A HA 0.552 4.872 4.320 -0.001 0.000 0.298 67 A C -0.600 176.990 177.584 0.010 0.000 1.075 67 A CA -0.607 51.429 52.037 -0.002 0.000 0.714 67 A CB 0.806 19.843 19.000 0.061 0.000 1.299 67 A HN 0.026 nan 8.150 nan 0.000 0.407 68 N N 1.642 120.361 118.700 0.031 0.000 2.645 68 N HA 0.091 4.831 4.740 -0.001 0.000 0.233 68 N C 1.092 176.636 175.510 0.056 0.000 1.058 68 N CA 0.480 53.548 53.050 0.031 0.000 0.942 68 N CB 0.680 39.181 38.487 0.024 0.000 1.210 68 N HN 0.688 nan 8.380 nan 0.000 0.512 69 T N -0.729 113.869 114.554 0.073 0.000 3.118 69 T HA -0.070 4.279 4.350 -0.001 0.000 0.269 69 T C 1.584 176.326 174.700 0.070 0.000 1.166 69 T CA 0.587 62.750 62.100 0.105 0.000 1.073 69 T CB -0.185 68.768 68.868 0.143 0.000 0.884 69 T HN 0.128 nan 8.240 nan 0.000 0.550 70 V N 1.334 121.277 119.914 0.049 0.000 2.591 70 V HA 0.108 4.228 4.120 -0.001 0.000 0.249 70 V C 2.285 178.400 176.094 0.034 0.000 1.053 70 V CA 1.459 63.780 62.300 0.036 0.000 1.068 70 V CB -0.427 31.412 31.823 0.026 0.000 0.689 70 V HN 0.822 nan 8.190 nan 0.000 0.462 71 I N -3.499 117.094 120.570 0.038 0.000 4.456 71 I HA 0.416 4.586 4.170 -0.001 0.000 0.329 71 I C 0.447 176.591 176.117 0.045 0.000 1.313 71 I CA 0.008 61.329 61.300 0.035 0.000 1.205 71 I CB 0.472 38.489 38.000 0.029 0.000 1.179 71 I HN 0.098 nan 8.210 nan 0.000 0.419 72 E N 2.190 122.427 120.200 0.062 0.000 2.227 72 E HA 0.382 4.732 4.350 -0.001 0.000 0.268 72 E C -1.171 175.495 176.600 0.109 0.000 0.907 72 E CA -0.784 55.665 56.400 0.082 0.000 0.786 72 E CB 1.949 31.703 29.700 0.091 0.000 1.191 72 E HN 0.115 nan 8.360 nan 0.000 0.411 73 D N 1.001 121.460 120.400 0.098 0.000 2.268 73 D HA 0.321 4.961 4.640 -0.001 0.000 0.249 73 D C -0.965 175.436 176.300 0.168 0.000 1.008 73 D CA -0.165 53.878 54.000 0.072 0.000 0.939 73 D CB 1.252 42.058 40.800 0.010 0.000 1.170 73 D HN 0.365 nan 8.370 nan 0.000 0.468 74 Y N -1.768 118.581 120.300 0.082 0.000 2.534 74 Y HA 0.629 5.179 4.550 -0.001 0.000 0.345 74 Y C -0.940 175.048 175.900 0.147 0.000 1.031 74 Y CA -1.265 56.907 58.100 0.121 0.000 1.022 74 Y CB 1.515 40.041 38.460 0.109 0.000 1.292 74 Y HN 0.348 nan 8.280 nan 0.000 0.459 75 R N 2.295 122.996 120.500 0.336 0.000 2.698 75 R HA 0.732 5.072 4.340 -0.001 0.000 0.275 75 R C -2.178 174.397 176.300 0.457 0.000 1.001 75 R CA -0.901 55.336 56.100 0.229 0.000 0.896 75 R CB 2.284 32.615 30.300 0.052 0.000 1.218 75 R HN 0.948 nan 8.270 nan 0.000 0.462 76 Y N -1.277 119.169 120.300 0.243 0.000 2.581 76 Y HA 0.673 5.222 4.550 -0.001 0.000 0.345 76 Y C -1.397 174.604 175.900 0.169 0.000 1.036 76 Y CA -1.131 57.109 58.100 0.233 0.000 1.042 76 Y CB 2.257 40.814 38.460 0.160 0.000 1.289 76 Y HN 0.702 nan 8.280 nan 0.000 0.471 77 E N 1.563 121.953 120.200 0.317 0.000 2.314 77 E HA 0.659 5.009 4.350 -0.001 0.000 0.272 77 E C -1.693 175.034 176.600 0.212 0.000 0.884 77 E CA -1.255 55.251 56.400 0.177 0.000 0.753 77 E CB 3.320 33.133 29.700 0.188 0.000 1.213 77 E HN 0.526 nan 8.360 nan 0.000 0.432 78 V N 1.778 121.771 119.914 0.131 0.000 2.604 78 V HA 0.419 4.539 4.120 -0.001 0.000 0.305 78 V C -0.416 175.722 176.094 0.073 0.000 1.043 78 V CA -0.756 61.591 62.300 0.079 0.000 0.888 78 V CB 1.920 33.714 31.823 -0.050 0.000 0.995 78 V HN 0.662 nan 8.190 nan 0.000 0.429 79 E N 1.498 121.771 120.200 0.121 0.000 2.359 79 E HA 0.531 4.881 4.350 -0.001 0.000 0.266 79 E C -0.806 175.938 176.600 0.239 0.000 0.920 79 E CA -0.767 55.721 56.400 0.146 0.000 0.788 79 E CB 2.910 32.680 29.700 0.117 0.000 1.279 79 E HN 0.776 nan 8.360 nan 0.000 0.438 80 E N 0.000 120.324 120.200 0.207 0.000 2.725 80 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 80 E CA 0.000 56.507 56.400 0.179 0.000 0.976 80 E CB 0.000 29.774 29.700 0.123 0.000 0.812 80 E HN 0.000 nan 8.360 nan 0.000 0.440