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 3lpe_1_C DATA FIRST_RESID -1 DATA SEQUENCE AHMIFAVRTM VGQEKNIAGL MASRAEKEQL DVYSILASES LKGYVLVEAE DATA SEQUENCE TKGDVEELIK GMPRVRGIVP GTIAIEEIEP LLTP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.603 177.584 0.031 0.000 1.274 -1 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 -1 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 0 H N -1.542 117.546 119.070 0.031 0.000 5.026 0 H HA 0.462 5.018 4.556 0.000 0.000 0.093 0 H C 0.210 175.525 175.328 -0.021 0.000 1.280 0 H CA -0.112 55.939 56.048 0.005 0.000 0.638 0 H CB -0.215 29.553 29.762 0.009 0.000 1.496 0 H HN 0.555 nan 8.280 nan 0.000 0.131 1 M N 2.017 121.666 119.600 0.082 0.000 2.246 1 M HA 0.326 4.806 4.480 0.000 0.000 0.350 1 M C -0.681 175.515 176.300 -0.173 0.000 1.406 1 M CA 0.595 55.867 55.300 -0.047 0.000 1.089 1 M CB 0.652 33.312 32.600 0.101 0.000 1.782 1 M HN 0.242 nan 8.290 nan 0.000 0.457 2 I N 3.253 123.607 120.570 -0.361 0.000 2.545 2 I HA 0.508 4.678 4.170 0.000 0.000 0.292 2 I C -1.120 174.708 176.117 -0.481 0.000 1.040 2 I CA -0.490 60.653 61.300 -0.262 0.000 1.068 2 I CB 1.792 39.718 38.000 -0.123 0.000 1.251 2 I HN 0.471 nan 8.210 nan 0.000 0.424 3 F N 3.459 123.422 119.950 0.021 0.000 2.563 3 F HA 0.717 5.244 4.527 0.000 0.000 0.316 3 F C 0.317 176.136 175.800 0.032 0.000 1.076 3 F CA -0.786 57.228 58.000 0.023 0.000 0.921 3 F CB 1.963 40.975 39.000 0.022 0.000 1.209 3 F HN 0.385 nan 8.300 nan 0.000 0.462 4 A N 2.297 125.253 122.820 0.226 0.000 2.289 4 A HA 0.693 5.013 4.320 0.000 0.000 0.298 4 A C -0.985 176.741 177.584 0.237 0.000 1.208 4 A CA -0.535 51.614 52.037 0.188 0.000 0.845 4 A CB 0.456 19.509 19.000 0.090 0.000 1.125 4 A HN 0.544 nan 8.150 nan 0.000 0.517 5 V N 3.877 123.923 119.914 0.219 0.000 2.370 5 V HA 0.348 4.468 4.120 0.000 0.000 0.283 5 V C 0.631 176.812 176.094 0.145 0.000 1.023 5 V CA -0.599 61.792 62.300 0.151 0.000 0.857 5 V CB 1.306 33.176 31.823 0.079 0.000 0.985 5 V HN 0.978 nan 8.190 nan 0.000 0.443 6 R N 3.239 123.782 120.500 0.072 0.000 2.340 6 R HA 0.528 4.868 4.340 0.000 0.000 0.300 6 R C 0.132 176.301 176.300 -0.217 0.000 1.069 6 R CA 0.072 56.034 56.100 -0.230 0.000 0.984 6 R CB 0.959 31.159 30.300 -0.166 0.000 1.003 6 R HN 0.944 nan 8.270 nan 0.000 0.459 7 T N 0.698 115.066 114.554 -0.311 0.000 2.864 7 T HA 0.388 4.738 4.350 0.000 0.000 0.289 7 T C 0.269 174.857 174.700 -0.186 0.000 1.082 7 T CA -1.021 60.973 62.100 -0.177 0.000 1.009 7 T CB 1.048 69.848 68.868 -0.114 0.000 1.234 7 T HN 0.463 nan 8.240 nan 0.000 0.526 8 M N 1.876 121.408 119.600 -0.113 0.000 2.239 8 M HA 0.238 4.718 4.480 0.000 0.000 0.348 8 M C -0.043 176.205 176.300 -0.086 0.000 1.239 8 M CA -0.531 54.714 55.300 -0.091 0.000 1.114 8 M CB 0.771 33.336 32.600 -0.058 0.000 1.641 8 M HN 0.439 nan 8.290 nan 0.000 0.453 9 V N 3.495 123.363 119.914 -0.077 0.000 2.557 9 V HA 0.118 4.238 4.120 0.000 0.000 0.301 9 V C 1.213 177.288 176.094 -0.031 0.000 1.026 9 V CA 1.707 63.977 62.300 -0.051 0.000 1.137 9 V CB 0.128 31.932 31.823 -0.032 0.000 0.917 9 V HN 1.206 nan 8.190 nan 0.000 0.484 10 G N 3.925 112.712 108.800 -0.021 0.000 2.217 10 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 10 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 10 G C 0.561 175.453 174.900 -0.014 0.000 0.990 10 G CA 0.210 45.302 45.100 -0.012 0.000 0.627 10 G HN 0.587 nan 8.290 nan 0.000 0.522 11 Q N 0.096 119.882 119.800 -0.023 0.000 2.220 11 Q HA 0.269 4.609 4.340 0.000 0.000 0.205 11 Q C 1.807 177.797 176.000 -0.017 0.000 0.865 11 Q CA 0.721 56.512 55.803 -0.021 0.000 0.960 11 Q CB 0.458 29.179 28.738 -0.029 0.000 1.097 11 Q HN 0.700 nan 8.270 nan 0.000 0.493 12 E N 1.197 121.389 120.200 -0.012 0.000 2.031 12 E HA -0.156 4.194 4.350 0.000 0.000 0.193 12 E C 1.661 178.264 176.600 0.005 0.000 0.994 12 E CA 1.272 57.671 56.400 -0.002 0.000 0.800 12 E CB 0.046 29.753 29.700 0.012 0.000 0.752 12 E HN 0.195 nan 8.360 nan 0.000 0.447 13 K N 0.341 120.745 120.400 0.006 0.000 2.057 13 K HA -0.071 4.249 4.320 0.000 0.000 0.206 13 K C 1.916 178.518 176.600 0.004 0.000 1.050 13 K CA 1.117 57.408 56.287 0.007 0.000 0.935 13 K CB -0.106 32.398 32.500 0.007 0.000 0.715 13 K HN 0.028 nan 8.250 nan 0.000 0.439 14 N N 1.179 119.879 118.700 -0.001 0.000 2.061 14 N HA -0.169 4.571 4.740 0.000 0.000 0.193 14 N C 1.798 177.305 175.510 -0.004 0.000 1.030 14 N CA 1.290 54.338 53.050 -0.003 0.000 0.856 14 N CB -0.230 38.253 38.487 -0.006 0.000 1.023 14 N HN 0.158 nan 8.380 nan 0.000 0.424 15 I N 0.765 121.332 120.570 -0.005 0.000 2.353 15 I HA -0.173 3.997 4.170 0.000 0.000 0.248 15 I C 2.197 178.314 176.117 0.000 0.000 1.119 15 I CA 0.719 62.015 61.300 -0.006 0.000 1.417 15 I CB -0.197 37.796 38.000 -0.012 0.000 1.078 15 I HN 0.061 nan 8.210 nan 0.000 0.421 16 A N 0.792 123.615 122.820 0.006 0.000 1.908 16 A HA -0.176 4.144 4.320 0.000 0.000 0.218 16 A C 2.416 180.005 177.584 0.008 0.000 1.181 16 A CA 2.035 54.079 52.037 0.011 0.000 0.627 16 A CB -1.450 17.559 19.000 0.016 0.000 0.818 16 A HN 0.465 nan 8.150 nan 0.000 0.445 17 G N -0.252 108.551 108.800 0.005 0.000 2.404 17 G HA2 -0.139 3.821 3.960 0.000 0.000 0.215 17 G HA3 -0.139 3.821 3.960 0.000 0.000 0.215 17 G C 1.549 176.450 174.900 0.001 0.000 1.174 17 G CA 0.982 46.084 45.100 0.004 0.000 0.780 17 G HN 0.438 nan 8.290 nan 0.000 0.537 18 L N -0.281 120.941 121.223 -0.001 0.000 2.083 18 L HA -0.066 4.275 4.340 0.000 0.000 0.209 18 L C 3.080 179.947 176.870 -0.004 0.000 1.083 18 L CA 0.997 55.834 54.840 -0.004 0.000 0.752 18 L CB -0.362 41.693 42.059 -0.006 0.000 0.899 18 L HN 0.233 nan 8.230 nan 0.000 0.433 19 M N -0.594 119.004 119.600 -0.003 0.000 2.086 19 M HA -0.206 4.274 4.480 0.000 0.000 0.261 19 M C 2.556 178.854 176.300 -0.004 0.000 1.067 19 M CA 1.977 57.274 55.300 -0.005 0.000 1.116 19 M CB -0.453 32.147 32.600 -0.000 0.000 1.348 19 M HN 0.334 nan 8.290 nan 0.000 0.407 20 A N -0.296 122.525 122.820 0.001 0.000 1.883 20 A HA -0.171 4.149 4.320 0.000 0.000 0.217 20 A C 2.246 179.831 177.584 0.002 0.000 1.186 20 A CA 2.275 54.314 52.037 0.004 0.000 0.624 20 A CB -0.938 18.067 19.000 0.009 0.000 0.822 20 A HN 0.469 nan 8.150 nan 0.000 0.444 21 S N -0.780 114.921 115.700 0.001 0.000 2.353 21 S HA -0.221 4.249 4.470 0.000 0.000 0.222 21 S C 2.101 176.699 174.600 -0.003 0.000 1.035 21 S CA 1.658 59.858 58.200 0.000 0.000 1.025 21 S CB -0.371 62.829 63.200 -0.001 0.000 0.902 21 S HN 0.672 nan 8.310 nan 0.000 0.440 22 R N 1.188 121.684 120.500 -0.006 0.000 2.092 22 R HA -0.036 4.304 4.340 0.000 0.000 0.231 22 R C 2.371 178.664 176.300 -0.012 0.000 1.119 22 R CA 1.191 57.286 56.100 -0.009 0.000 0.970 22 R CB -0.481 29.811 30.300 -0.013 0.000 0.864 22 R HN 0.375 nan 8.270 nan 0.000 0.440 23 A N 1.078 123.890 122.820 -0.013 0.000 1.883 23 A HA -0.207 4.113 4.320 0.000 0.000 0.217 23 A C 1.924 179.502 177.584 -0.009 0.000 1.186 23 A CA 1.743 53.768 52.037 -0.019 0.000 0.624 23 A CB -0.477 18.509 19.000 -0.023 0.000 0.822 23 A HN 0.516 nan 8.150 nan 0.000 0.444 24 E N -0.479 119.720 120.200 -0.001 0.000 2.028 24 E HA -0.194 4.156 4.350 0.000 0.000 0.191 24 E C 2.137 178.739 176.600 0.003 0.000 0.988 24 E CA 1.401 57.804 56.400 0.005 0.000 0.799 24 E CB -0.164 29.541 29.700 0.009 0.000 0.755 24 E HN 0.418 nan 8.360 nan 0.000 0.447 25 K N 0.903 121.303 120.400 0.000 0.000 2.063 25 K HA -0.124 4.196 4.320 0.000 0.000 0.208 25 K C 1.784 178.383 176.600 -0.002 0.000 1.048 25 K CA 1.118 57.405 56.287 -0.001 0.000 0.928 25 K CB 0.050 32.549 32.500 -0.002 0.000 0.713 25 K HN 0.011 nan 8.250 nan 0.000 0.442 26 E N 0.472 120.669 120.200 -0.006 0.000 2.479 26 E HA 0.002 4.352 4.350 0.000 0.000 0.193 26 E C -0.489 176.107 176.600 -0.006 0.000 1.049 26 E CA 0.076 56.471 56.400 -0.007 0.000 0.870 26 E CB 0.265 29.957 29.700 -0.013 0.000 0.944 26 E HN 0.286 nan 8.360 nan 0.000 0.492 27 Q N 0.369 120.167 119.800 -0.003 0.000 2.451 27 Q HA -0.190 4.150 4.340 0.000 0.000 0.305 27 Q C -0.480 175.517 176.000 -0.006 0.000 1.345 27 Q CA 0.268 56.072 55.803 0.002 0.000 0.854 27 Q CB -1.899 26.843 28.738 0.008 0.000 1.162 27 Q HN 0.281 nan 8.270 nan 0.000 0.440 28 L N 0.065 121.275 121.223 -0.022 0.000 2.399 28 L HA 0.239 4.579 4.340 0.000 0.000 0.266 28 L C 0.859 177.681 176.870 -0.080 0.000 1.114 28 L CA -0.584 54.228 54.840 -0.047 0.000 0.804 28 L CB 0.564 42.588 42.059 -0.058 0.000 1.146 28 L HN 0.034 nan 8.230 nan 0.000 0.451 29 D N 2.260 122.586 120.400 -0.122 0.000 2.688 29 D HA 0.158 4.798 4.640 0.000 0.000 0.228 29 D C -0.555 175.364 176.300 -0.634 0.000 1.116 29 D CA 0.268 54.111 54.000 -0.261 0.000 1.023 29 D CB 0.344 41.064 40.800 -0.134 0.000 1.100 29 D HN 0.022 nan 8.370 nan 0.000 0.487 30 V N 1.993 121.629 119.914 -0.464 0.000 2.417 30 V HA 0.133 4.253 4.120 0.000 0.000 0.291 30 V C 0.140 176.058 176.094 -0.293 0.000 1.024 30 V CA -0.599 61.452 62.300 -0.415 0.000 0.861 30 V CB 1.423 33.149 31.823 -0.161 0.000 0.985 30 V HN 0.237 nan 8.190 nan 0.000 0.436 31 Y N 1.908 122.210 120.300 0.003 0.000 2.558 31 Y HA 0.320 4.870 4.550 0.000 0.000 0.273 31 Y C 1.267 177.165 175.900 -0.004 0.000 1.100 31 Y CA 0.156 58.252 58.100 -0.008 0.000 1.276 31 Y CB 0.382 38.826 38.460 -0.026 0.000 1.196 31 Y HN 0.699 nan 8.280 nan 0.000 0.527 32 S N -0.615 115.161 115.700 0.127 0.000 2.565 32 S HA 0.736 5.206 4.470 0.000 0.000 0.269 32 S C -1.339 173.291 174.600 0.049 0.000 1.153 32 S CA -0.825 57.422 58.200 0.077 0.000 0.835 32 S CB 1.483 64.727 63.200 0.073 0.000 1.122 32 S HN 0.031 nan 8.310 nan 0.000 0.462 33 I N 1.507 122.101 120.570 0.040 0.000 2.569 33 I HA 0.567 4.737 4.170 0.000 0.000 0.290 33 I C -1.627 174.511 176.117 0.035 0.000 1.088 33 I CA -0.731 60.590 61.300 0.036 0.000 1.047 33 I CB 2.033 40.049 38.000 0.028 0.000 1.237 33 I HN 0.692 nan 8.210 nan 0.000 0.421 34 L N 6.332 127.578 121.223 0.039 0.000 2.376 34 L HA 0.884 5.224 4.340 0.000 0.000 0.275 34 L C -0.826 176.069 176.870 0.041 0.000 0.987 34 L CA -0.130 54.731 54.840 0.035 0.000 0.828 34 L CB 1.678 43.755 42.059 0.032 0.000 1.249 34 L HN 0.679 nan 8.230 nan 0.000 0.409 35 A N 3.547 126.388 122.820 0.035 0.000 2.360 35 A HA 0.673 4.993 4.320 0.000 0.000 0.309 35 A C -0.498 177.107 177.584 0.035 0.000 1.311 35 A CA -0.350 51.711 52.037 0.039 0.000 0.805 35 A CB 0.891 19.910 19.000 0.031 0.000 1.144 35 A HN 0.688 nan 8.150 nan 0.000 0.486 36 S N 1.372 117.096 115.700 0.040 0.000 2.508 36 S HA 0.289 4.759 4.470 0.000 0.000 0.284 36 S C 0.766 175.387 174.600 0.035 0.000 1.192 36 S CA -0.458 57.762 58.200 0.033 0.000 1.070 36 S CB 0.691 63.908 63.200 0.030 0.000 1.004 36 S HN 0.601 nan 8.310 nan 0.000 0.493 37 E N 2.434 122.650 120.200 0.027 0.000 2.265 37 E HA -0.084 4.266 4.350 0.000 0.000 0.196 37 E C 1.705 178.322 176.600 0.029 0.000 0.996 37 E CA 1.176 57.591 56.400 0.026 0.000 0.832 37 E CB -0.234 29.477 29.700 0.018 0.000 0.756 37 E HN 0.727 nan 8.360 nan 0.000 0.491 38 S N -0.155 115.562 115.700 0.028 0.000 2.605 38 S HA 0.086 4.556 4.470 0.000 0.000 0.217 38 S C 0.597 175.219 174.600 0.037 0.000 0.958 38 S CA -0.379 57.837 58.200 0.026 0.000 0.919 38 S CB 0.098 63.309 63.200 0.017 0.000 0.780 38 S HN 0.051 nan 8.310 nan 0.000 0.507 39 L N 2.223 123.479 121.223 0.055 0.000 2.488 39 L HA 0.527 4.867 4.340 0.000 0.000 0.250 39 L C -1.006 175.949 176.870 0.141 0.000 1.280 39 L CA -0.451 54.443 54.840 0.089 0.000 0.929 39 L CB 0.707 42.812 42.059 0.077 0.000 1.200 39 L HN 0.027 nan 8.230 nan 0.000 0.495 40 K N 1.837 122.314 120.400 0.128 0.000 2.298 40 K HA 0.651 4.971 4.320 0.000 0.000 0.280 40 K C 1.091 177.764 176.600 0.122 0.000 1.032 40 K CA 0.194 56.540 56.287 0.098 0.000 0.958 40 K CB 0.641 33.176 32.500 0.059 0.000 0.978 40 K HN 0.613 nan 8.250 nan 0.000 0.472 41 G N 1.329 110.121 108.800 -0.013 0.000 2.157 41 G HA2 -0.270 3.691 3.960 0.000 0.000 0.248 41 G HA3 -0.270 3.691 3.960 0.000 0.000 0.248 41 G C -0.808 173.720 174.900 -0.620 0.000 0.979 41 G CA -0.103 44.842 45.100 -0.259 0.000 0.650 41 G HN 0.529 nan 8.290 nan 0.000 0.529 42 Y N -1.640 118.667 120.300 0.013 0.000 2.504 42 Y HA 0.612 5.162 4.550 -0.000 0.000 0.344 42 Y C -0.047 175.864 175.900 0.018 0.000 1.023 42 Y CA -1.114 56.996 58.100 0.017 0.000 1.020 42 Y CB 2.390 40.862 38.460 0.020 0.000 1.282 42 Y HN 0.148 nan 8.280 nan 0.000 0.454 43 V N 4.168 124.180 119.914 0.164 0.000 2.604 43 V HA 0.445 4.565 4.120 0.000 0.000 0.305 43 V C -0.520 175.647 176.094 0.122 0.000 1.043 43 V CA -0.951 61.414 62.300 0.110 0.000 0.888 43 V CB 1.934 33.793 31.823 0.061 0.000 0.995 43 V HN 0.564 nan 8.190 nan 0.000 0.429 44 L N 4.684 125.963 121.223 0.094 0.000 2.292 44 L HA 0.618 4.958 4.340 0.000 0.000 0.284 44 L C -0.677 176.239 176.870 0.077 0.000 1.065 44 L CA -0.609 54.282 54.840 0.084 0.000 0.806 44 L CB 1.621 43.712 42.059 0.053 0.000 1.175 44 L HN 0.348 nan 8.230 nan 0.000 0.431 45 V N 2.877 122.851 119.914 0.100 0.000 2.407 45 V HA 0.225 4.346 4.120 0.000 0.000 0.291 45 V C -0.082 176.070 176.094 0.097 0.000 1.018 45 V CA -0.643 61.712 62.300 0.091 0.000 0.842 45 V CB 1.721 33.602 31.823 0.097 0.000 0.996 45 V HN 0.725 nan 8.190 nan 0.000 0.426 46 E N 3.655 123.889 120.200 0.058 0.000 2.130 46 E HA 0.689 5.039 4.350 0.000 0.000 0.284 46 E C -0.361 176.232 176.600 -0.012 0.000 1.018 46 E CA -0.143 56.289 56.400 0.053 0.000 0.817 46 E CB 1.215 30.965 29.700 0.084 0.000 1.078 46 E HN 0.884 nan 8.360 nan 0.000 0.396 47 A N 3.887 126.693 122.820 -0.022 0.000 2.594 47 A HA 0.260 4.580 4.320 0.000 0.000 0.291 47 A C 0.216 177.752 177.584 -0.080 0.000 1.105 47 A CA -0.657 51.253 52.037 -0.213 0.000 0.694 47 A CB 1.523 20.480 19.000 -0.072 0.000 1.291 47 A HN 0.675 nan 8.150 nan 0.000 0.410 48 E N 0.092 120.204 120.200 -0.146 0.000 2.106 48 E HA 0.018 4.368 4.350 0.000 0.000 0.192 48 E C 0.887 177.636 176.600 0.248 0.000 0.984 48 E CA 2.185 58.656 56.400 0.118 0.000 0.806 48 E CB 0.061 29.848 29.700 0.144 0.000 0.750 48 E HN 0.921 nan 8.360 nan 0.000 0.458 49 T N -3.790 110.864 114.554 0.167 0.000 2.864 49 T HA 0.346 4.696 4.350 0.000 0.000 0.299 49 T C 0.577 175.367 174.700 0.150 0.000 1.166 49 T CA -0.588 61.627 62.100 0.192 0.000 1.007 49 T CB 1.422 70.350 68.868 0.100 0.000 1.219 49 T HN -0.027 nan 8.240 nan 0.000 0.506 50 K N 0.454 120.900 120.400 0.076 0.000 2.147 50 K HA 0.012 4.332 4.320 0.000 0.000 0.205 50 K C 2.253 178.702 176.600 -0.252 0.000 1.049 50 K CA 1.668 57.742 56.287 -0.355 0.000 0.936 50 K CB -1.012 31.249 32.500 -0.398 0.000 0.722 50 K HN 0.781 nan 8.250 nan 0.000 0.446 51 G N 1.114 109.849 108.800 -0.109 0.000 2.442 51 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 51 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 51 G C 1.052 175.904 174.900 -0.080 0.000 1.141 51 G CA 1.083 46.133 45.100 -0.083 0.000 0.763 51 G HN 0.367 nan 8.290 nan 0.000 0.554 52 D N 0.283 120.642 120.400 -0.067 0.000 2.123 52 D HA -0.108 4.532 4.640 0.000 0.000 0.196 52 D C 2.735 178.983 176.300 -0.086 0.000 0.992 52 D CA 1.198 55.156 54.000 -0.070 0.000 0.833 52 D CB -0.081 40.672 40.800 -0.077 0.000 0.954 52 D HN 0.256 nan 8.370 nan 0.000 0.455 53 V N 1.850 121.693 119.914 -0.118 0.000 2.427 53 V HA -0.160 3.960 4.120 0.000 0.000 0.248 53 V C 2.397 178.417 176.094 -0.124 0.000 1.051 53 V CA 1.295 63.520 62.300 -0.125 0.000 1.048 53 V CB -0.352 31.352 31.823 -0.198 0.000 0.666 53 V HN 0.093 nan 8.190 nan 0.000 0.456 54 E N 0.278 120.390 120.200 -0.146 0.000 2.077 54 E HA -0.260 4.090 4.350 0.000 0.000 0.193 54 E C 2.234 178.790 176.600 -0.073 0.000 0.989 54 E CA 1.517 57.852 56.400 -0.110 0.000 0.800 54 E CB -0.124 29.511 29.700 -0.109 0.000 0.746 54 E HN 0.635 nan 8.360 nan 0.000 0.452 55 E N 0.956 121.117 120.200 -0.066 0.000 2.152 55 E HA -0.122 4.228 4.350 0.000 0.000 0.192 55 E C 2.010 178.585 176.600 -0.043 0.000 0.983 55 E CA 0.287 56.659 56.400 -0.047 0.000 0.818 55 E CB -0.240 29.435 29.700 -0.042 0.000 0.758 55 E HN 0.114 nan 8.360 nan 0.000 0.467 56 L N 0.771 121.964 121.223 -0.049 0.000 2.046 56 L HA -0.073 4.267 4.340 0.000 0.000 0.208 56 L C 2.121 178.971 176.870 -0.033 0.000 1.077 56 L CA 1.929 56.745 54.840 -0.040 0.000 0.747 56 L CB -0.412 41.622 42.059 -0.042 0.000 0.896 56 L HN 0.459 nan 8.230 nan 0.000 0.432 57 I N -3.307 117.240 120.570 -0.038 0.000 3.793 57 I HA 0.079 4.249 4.170 0.000 0.000 0.315 57 I C 0.986 177.085 176.117 -0.031 0.000 1.275 57 I CA -0.235 61.046 61.300 -0.032 0.000 1.214 57 I CB -0.570 37.411 38.000 -0.033 0.000 1.018 57 I HN 0.023 nan 8.210 nan 0.000 0.439 58 K N 2.937 123.317 120.400 -0.033 0.000 2.405 58 K HA 0.094 4.414 4.320 0.000 0.000 0.276 58 K C 1.240 177.827 176.600 -0.023 0.000 1.099 58 K CA 1.181 57.450 56.287 -0.029 0.000 1.120 58 K CB -0.257 32.226 32.500 -0.029 0.000 0.877 58 K HN 0.597 nan 8.250 nan 0.000 0.472 59 G N 3.871 112.658 108.800 -0.022 0.000 2.162 59 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 59 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 59 G C 0.104 174.993 174.900 -0.018 0.000 0.976 59 G CA 0.396 45.485 45.100 -0.018 0.000 0.655 59 G HN 0.651 nan 8.290 nan 0.000 0.533 60 M N 1.720 121.308 119.600 -0.020 0.000 2.188 60 M HA 0.455 4.936 4.480 0.000 0.000 0.354 60 M C -1.833 174.455 176.300 -0.020 0.000 1.342 60 M CA -1.555 53.733 55.300 -0.019 0.000 1.117 60 M CB 0.639 33.227 32.600 -0.019 0.000 1.670 60 M HN -0.027 nan 8.290 nan 0.000 0.466 61 P HA 0.172 nan 4.420 nan 0.000 0.269 61 P C -0.866 176.420 177.300 -0.023 0.000 1.215 61 P CA 0.197 63.285 63.100 -0.019 0.000 0.780 61 P CB 0.485 32.175 31.700 -0.016 0.000 0.898 62 R N -1.838 118.646 120.500 -0.026 0.000 3.989 62 R HA -0.113 4.227 4.340 0.000 0.000 0.377 62 R C -0.695 175.580 176.300 -0.043 0.000 1.158 62 R CA 0.252 56.332 56.100 -0.034 0.000 1.035 62 R CB -2.676 27.605 30.300 -0.031 0.000 1.557 62 R HN 0.244 nan 8.270 nan 0.000 0.551 63 V N 0.774 120.666 119.914 -0.038 0.000 2.435 63 V HA 0.263 4.383 4.120 0.000 0.000 0.290 63 V C 1.077 177.146 176.094 -0.041 0.000 1.030 63 V CA -0.495 61.779 62.300 -0.043 0.000 0.881 63 V CB 1.798 33.602 31.823 -0.032 0.000 0.983 63 V HN 0.098 nan 8.190 nan 0.000 0.445 64 R N 2.935 123.405 120.500 -0.049 0.000 2.189 64 R HA 0.466 4.806 4.340 0.000 0.000 0.203 64 R C 0.623 176.910 176.300 -0.021 0.000 1.012 64 R CA 1.107 57.184 56.100 -0.038 0.000 1.015 64 R CB 0.321 30.591 30.300 -0.051 0.000 0.938 64 R HN 1.025 nan 8.270 nan 0.000 0.472 65 G N -1.036 107.755 108.800 -0.015 0.000 2.352 65 G HA2 0.131 4.091 3.960 0.000 0.000 0.283 65 G HA3 0.131 4.091 3.960 0.000 0.000 0.283 65 G C -1.522 173.390 174.900 0.020 0.000 1.308 65 G CA -0.624 44.474 45.100 -0.004 0.000 0.892 65 G HN 0.017 nan 8.290 nan 0.000 0.504 66 I N 0.607 121.187 120.570 0.016 0.000 2.377 66 I HA 0.439 4.609 4.170 0.000 0.000 0.293 66 I C 0.551 176.719 176.117 0.084 0.000 0.987 66 I CA -1.127 60.197 61.300 0.041 0.000 1.185 66 I CB 1.885 39.854 38.000 -0.051 0.000 1.341 66 I HN 0.282 nan 8.210 nan 0.000 0.455 67 V N 7.720 127.721 119.914 0.145 0.000 2.585 67 V HA 0.074 4.194 4.120 0.000 0.000 0.296 67 V C -1.896 174.280 176.094 0.138 0.000 1.035 67 V CA -1.028 61.353 62.300 0.135 0.000 1.084 67 V CB 0.123 32.018 31.823 0.121 0.000 0.953 67 V HN 0.603 nan 8.190 nan 0.000 0.483 68 P HA 0.383 nan 4.420 nan 0.000 0.268 68 P C 0.262 177.638 177.300 0.125 0.000 1.205 68 P CA 1.059 64.222 63.100 0.105 0.000 0.771 68 P CB 0.399 32.138 31.700 0.065 0.000 0.858 69 G N 1.571 110.475 108.800 0.173 0.000 2.705 69 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 69 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 69 G C -0.188 174.758 174.900 0.078 0.000 1.285 69 G CA -0.437 44.737 45.100 0.124 0.000 0.800 69 G HN 0.749 nan 8.290 nan 0.000 0.611 70 T N -0.567 113.938 114.554 -0.083 0.000 2.828 70 T HA 0.661 5.011 4.350 0.000 0.000 0.290 70 T C 0.678 175.266 174.700 -0.186 0.000 1.019 70 T CA -0.696 61.198 62.100 -0.343 0.000 1.031 70 T CB 1.218 69.861 68.868 -0.375 0.000 1.001 70 T HN 0.877 nan 8.240 nan 0.000 0.531 71 I N 1.374 121.818 120.570 -0.210 0.000 2.336 71 I HA 0.471 4.641 4.170 0.000 0.000 0.292 71 I C 0.873 176.928 176.117 -0.103 0.000 0.991 71 I CA -1.237 59.992 61.300 -0.118 0.000 1.227 71 I CB 0.425 38.370 38.000 -0.091 0.000 1.366 71 I HN 0.964 nan 8.210 nan 0.000 0.466 72 A N 5.113 127.891 122.820 -0.069 0.000 2.407 72 A HA 0.217 4.537 4.320 0.000 0.000 0.248 72 A C 1.252 178.812 177.584 -0.041 0.000 1.082 72 A CA -0.244 51.762 52.037 -0.051 0.000 0.785 72 A CB 0.219 19.198 19.000 -0.037 0.000 1.020 72 A HN 0.738 nan 8.150 nan 0.000 0.489 73 I N 0.944 121.495 120.570 -0.032 0.000 2.264 73 I HA -0.219 3.951 4.170 0.000 0.000 0.248 73 I C 2.290 178.395 176.117 -0.020 0.000 1.111 73 I CA 2.254 63.539 61.300 -0.024 0.000 1.382 73 I CB -0.242 37.748 38.000 -0.017 0.000 1.060 73 I HN 0.790 nan 8.210 nan 0.000 0.418 74 E N 0.284 120.472 120.200 -0.019 0.000 2.204 74 E HA -0.263 4.087 4.350 0.000 0.000 0.195 74 E C 1.756 178.345 176.600 -0.018 0.000 0.990 74 E CA 1.477 57.867 56.400 -0.017 0.000 0.821 74 E CB -0.785 28.905 29.700 -0.015 0.000 0.750 74 E HN 0.664 nan 8.360 nan 0.000 0.477 75 E N 0.285 120.471 120.200 -0.024 0.000 2.427 75 E HA 0.047 4.397 4.350 0.000 0.000 0.196 75 E C 2.005 178.591 176.600 -0.024 0.000 1.028 75 E CA 0.287 56.672 56.400 -0.026 0.000 0.864 75 E CB 0.043 29.722 29.700 -0.035 0.000 0.813 75 E HN 0.323 nan 8.360 nan 0.000 0.514 76 I N 0.574 121.132 120.570 -0.020 0.000 3.081 76 I HA -0.111 4.059 4.170 0.000 0.000 0.274 76 I C 1.915 178.027 176.117 -0.009 0.000 1.178 76 I CA 0.362 61.654 61.300 -0.014 0.000 1.460 76 I CB 0.049 38.041 38.000 -0.014 0.000 1.137 76 I HN 0.014 nan 8.210 nan 0.000 0.443 77 E N 1.428 121.622 120.200 -0.009 0.000 2.114 77 E HA -0.238 4.112 4.350 0.000 0.000 0.199 77 E C -0.724 175.873 176.600 -0.005 0.000 1.008 77 E CA 1.486 57.882 56.400 -0.007 0.000 0.810 77 E CB -1.116 28.579 29.700 -0.008 0.000 0.739 77 E HN 0.447 nan 8.360 nan 0.000 0.456 78 P HA -0.129 nan 4.420 nan 0.000 0.222 78 P C 1.118 178.417 177.300 -0.002 0.000 1.147 78 P CA 1.001 64.099 63.100 -0.004 0.000 0.790 78 P CB 0.001 31.697 31.700 -0.006 0.000 0.780 79 L N -2.062 119.160 121.223 -0.001 0.000 2.376 79 L HA -0.094 4.246 4.340 0.000 0.000 0.219 79 L C 1.870 178.743 176.870 0.005 0.000 1.133 79 L CA 0.526 55.368 54.840 0.003 0.000 0.816 79 L CB -0.691 41.371 42.059 0.005 0.000 0.933 79 L HN -0.007 nan 8.230 nan 0.000 0.449 80 L N -0.759 120.466 121.223 0.003 0.000 2.156 80 L HA -0.027 4.313 4.340 0.000 0.000 0.208 80 L C 0.949 177.821 176.870 0.004 0.000 1.095 80 L CA 1.484 56.326 54.840 0.004 0.000 0.770 80 L CB -0.591 41.469 42.059 0.002 0.000 0.914 80 L HN 0.102 nan 8.230 nan 0.000 0.439 81 T N 0.735 115.291 114.554 0.002 0.000 3.154 81 T HA 0.393 4.743 4.350 0.000 0.000 0.381 81 T C -1.906 172.796 174.700 0.003 0.000 1.368 81 T CA -1.209 60.893 62.100 0.002 0.000 1.155 81 T CB 0.838 69.707 68.868 0.001 0.000 1.120 81 T HN -0.032 nan 8.240 nan 0.000 0.570 82 P HA 0.000 nan 4.420 nan 0.000 0.216 82 P CA 0.000 63.103 63.100 0.005 0.000 0.800 82 P CB 0.000 31.704 31.700 0.007 0.000 0.726