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 2psm_1_F DATA FIRST_RESID 3 DATA SEQUENCE TcPPPVSIEH ADIRVKNYSV NSRERYVcNS GFKRKAGTST LIEcVINKNT DATA SEQUENCE NVAHWTTPSL KcIRDPSL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.639 174.700 -0.102 0.000 1.109 3 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 3 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 4 c N 4.850 123.359 118.600 -0.152 0.000 2.466 4 c HA 0.716 5.286 4.570 -0.000 0.000 0.379 4 c C -1.564 172.569 174.090 0.072 0.000 1.251 4 c CA -0.913 55.263 56.329 -0.254 0.000 2.263 4 c CB 0.629 42.531 42.510 -1.013 0.000 2.511 4 c HN 0.684 nan 8.230 nan 0.000 0.573 5 P HA 0.301 nan 4.420 nan 0.000 0.279 5 P C -2.804 174.783 177.300 0.479 0.000 1.282 5 P CA -1.130 62.097 63.100 0.213 0.000 0.788 5 P CB -0.497 31.298 31.700 0.158 0.000 1.139 6 P HA 0.155 nan 4.420 nan 0.000 0.269 6 P C -1.991 175.516 177.300 0.345 0.000 1.209 6 P CA -0.634 62.702 63.100 0.392 0.000 0.776 6 P CB -1.056 30.764 31.700 0.200 0.000 0.876 7 P HA 0.049 nan 4.420 nan 0.000 0.276 7 P C -0.473 176.862 177.300 0.058 0.000 1.252 7 P CA -0.220 62.826 63.100 -0.090 0.000 0.802 7 P CB 0.478 31.834 31.700 -0.574 0.000 1.035 8 V N -0.876 119.100 119.914 0.104 0.000 3.185 8 V HA 0.378 4.498 4.120 -0.000 0.000 0.305 8 V C 0.405 176.566 176.094 0.111 0.000 1.090 8 V CA -0.409 61.948 62.300 0.094 0.000 1.107 8 V CB 0.138 32.002 31.823 0.068 0.000 1.061 8 V HN 0.719 nan 8.190 nan 0.000 0.480 9 S N 3.615 119.341 115.700 0.043 0.000 2.525 9 S HA 0.700 5.170 4.470 -0.000 0.000 0.278 9 S C -0.476 174.067 174.600 -0.095 0.000 1.234 9 S CA -0.791 57.423 58.200 0.022 0.000 1.058 9 S CB 1.076 64.275 63.200 -0.002 0.000 0.983 9 S HN 0.690 nan 8.310 nan 0.000 0.495 10 I N 1.851 122.310 120.570 -0.185 0.000 2.441 10 I HA 0.364 4.534 4.170 -0.000 0.000 0.295 10 I C 0.610 176.573 176.117 -0.256 0.000 0.994 10 I CA -0.644 60.466 61.300 -0.316 0.000 1.144 10 I CB 1.588 39.225 38.000 -0.606 0.000 1.314 10 I HN 0.903 nan 8.210 nan 0.000 0.445 11 E N 5.489 125.511 120.200 -0.296 0.000 2.417 11 E HA -0.004 4.346 4.350 -0.000 0.000 0.261 11 E C -0.350 175.961 176.600 -0.480 0.000 1.000 11 E CA 0.299 56.435 56.400 -0.440 0.000 0.919 11 E CB -0.003 29.374 29.700 -0.538 0.000 0.955 11 E HN 0.668 nan 8.360 nan 0.000 0.455 12 H N 0.084 118.942 119.070 -0.353 0.000 2.903 12 H HA -0.208 4.348 4.556 -0.000 0.000 0.285 12 H C -0.814 174.317 175.328 -0.328 0.000 1.231 12 H CA 0.146 55.850 56.048 -0.574 0.000 1.135 12 H CB -1.332 27.719 29.762 -1.185 0.000 1.328 12 H HN 0.498 nan 8.280 nan 0.000 0.388 13 A N -0.432 122.331 122.820 -0.096 0.000 2.587 13 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 13 A C -0.818 176.792 177.584 0.043 0.000 1.087 13 A CA 0.132 52.161 52.037 -0.014 0.000 0.692 13 A CB 1.486 20.455 19.000 -0.051 0.000 1.291 13 A HN 0.467 nan 8.150 nan 0.000 0.407 14 D N -0.514 119.943 120.400 0.096 0.000 2.531 14 D HA 0.791 5.431 4.640 -0.000 0.000 0.244 14 D C -0.944 175.403 176.300 0.078 0.000 1.090 14 D CA 0.040 54.090 54.000 0.084 0.000 0.989 14 D CB 1.620 42.444 40.800 0.039 0.000 1.433 14 D HN 1.340 nan 8.370 nan 0.000 0.492 15 I N -1.196 119.357 120.570 -0.028 0.000 2.722 15 I HA 0.688 4.858 4.170 -0.000 0.000 0.292 15 I C -0.630 175.384 176.117 -0.172 0.000 1.267 15 I CA -0.622 60.559 61.300 -0.199 0.000 1.036 15 I CB 1.906 39.559 38.000 -0.579 0.000 1.281 15 I HN 0.786 nan 8.210 nan 0.000 0.423 16 R N 6.393 126.791 120.500 -0.171 0.000 2.352 16 R HA 0.667 5.007 4.340 -0.000 0.000 0.304 16 R C -1.556 174.641 176.300 -0.172 0.000 1.104 16 R CA -0.426 55.603 56.100 -0.118 0.000 0.991 16 R CB 0.765 31.027 30.300 -0.064 0.000 1.140 16 R HN 0.447 nan 8.270 nan 0.000 0.540 17 V N 2.817 122.596 119.914 -0.225 0.000 2.479 17 V HA 0.320 4.440 4.120 -0.000 0.000 0.281 17 V C 1.757 177.729 176.094 -0.203 0.000 1.031 17 V CA 0.844 62.936 62.300 -0.346 0.000 1.038 17 V CB 0.663 32.068 31.823 -0.696 0.000 0.981 17 V HN 0.998 nan 8.190 nan 0.000 0.478 18 K N 4.003 124.315 120.400 -0.146 0.000 2.166 18 K HA 0.111 4.431 4.320 -0.000 0.000 0.201 18 K C 0.827 177.421 176.600 -0.010 0.000 1.052 18 K CA 1.149 57.408 56.287 -0.047 0.000 0.969 18 K CB -0.048 32.432 32.500 -0.034 0.000 0.761 18 K HN 0.695 nan 8.250 nan 0.000 0.459 19 N N -1.135 117.533 118.700 -0.052 0.000 2.430 19 N HA 0.354 5.094 4.740 -0.000 0.000 0.290 19 N C -0.768 174.744 175.510 0.003 0.000 1.063 19 N CA -0.662 52.403 53.050 0.025 0.000 0.883 19 N CB 1.173 39.679 38.487 0.031 0.000 1.465 19 N HN 0.155 nan 8.380 nan 0.000 0.493 20 Y N 0.553 120.911 120.300 0.097 0.000 2.457 20 Y HA 0.344 4.894 4.550 -0.000 0.000 0.263 20 Y C 0.794 176.621 175.900 -0.122 0.000 1.164 20 Y CA -0.117 58.015 58.100 0.054 0.000 1.274 20 Y CB 0.512 39.013 38.460 0.067 0.000 1.097 20 Y HN 0.345 nan 8.280 nan 0.000 0.523 21 S N -0.021 115.699 115.700 0.032 0.000 2.593 21 S HA 0.186 4.656 4.470 -0.000 0.000 0.269 21 S C 0.183 174.706 174.600 -0.129 0.000 1.334 21 S CA -0.708 57.466 58.200 -0.044 0.000 1.015 21 S CB 1.054 64.247 63.200 -0.012 0.000 0.912 21 S HN -0.087 nan 8.310 nan 0.000 0.541 22 V N 3.906 123.739 119.914 -0.134 0.000 2.694 22 V HA 0.028 4.148 4.120 -0.000 0.000 0.306 22 V C 0.856 176.885 176.094 -0.109 0.000 1.054 22 V CA 0.521 62.727 62.300 -0.157 0.000 1.161 22 V CB -0.212 31.537 31.823 -0.124 0.000 0.916 22 V HN 1.019 nan 8.190 nan 0.000 0.490 23 N N 0.841 119.474 118.700 -0.112 0.000 2.980 23 N HA -0.161 4.579 4.740 -0.000 0.000 0.213 23 N C 0.597 176.089 175.510 -0.030 0.000 0.892 23 N CA 1.320 54.334 53.050 -0.060 0.000 1.025 23 N CB -0.896 37.566 38.487 -0.041 0.000 1.030 23 N HN 0.754 nan 8.380 nan 0.000 0.585 24 S N 0.473 116.149 115.700 -0.040 0.000 2.562 24 S HA 0.374 4.844 4.470 -0.000 0.000 0.281 24 S C 0.262 174.933 174.600 0.118 0.000 1.333 24 S CA -0.068 58.149 58.200 0.028 0.000 1.052 24 S CB 0.531 63.754 63.200 0.038 0.000 0.884 24 S HN 0.172 nan 8.310 nan 0.000 0.506 25 R N 3.048 123.608 120.500 0.099 0.000 2.360 25 R HA 0.451 4.791 4.340 -0.000 0.000 0.318 25 R C -0.709 175.615 176.300 0.041 0.000 0.950 25 R CA -0.744 55.416 56.100 0.099 0.000 0.837 25 R CB 1.317 31.647 30.300 0.050 0.000 1.165 25 R HN 0.608 nan 8.270 nan 0.000 0.458 26 E N 2.515 122.707 120.200 -0.015 0.000 2.320 26 E HA 0.502 4.852 4.350 -0.000 0.000 0.264 26 E C -0.519 175.953 176.600 -0.214 0.000 0.923 26 E CA -0.925 55.368 56.400 -0.178 0.000 0.796 26 E CB 2.612 32.074 29.700 -0.395 0.000 1.262 26 E HN 0.355 nan 8.360 nan 0.000 0.428 27 R N 0.895 121.259 120.500 -0.226 0.000 2.621 27 R HA 0.353 4.693 4.340 -0.000 0.000 0.284 27 R C -0.836 175.349 176.300 -0.190 0.000 0.998 27 R CA -0.704 55.303 56.100 -0.155 0.000 0.895 27 R CB 1.379 31.649 30.300 -0.051 0.000 1.195 27 R HN 0.422 nan 8.270 nan 0.000 0.450 28 Y N 0.736 120.968 120.300 -0.113 0.000 2.357 28 Y HA 0.224 4.774 4.550 -0.000 0.000 0.340 28 Y C 0.539 176.404 175.900 -0.059 0.000 1.260 28 Y CA 0.023 58.064 58.100 -0.099 0.000 1.425 28 Y CB 0.974 39.377 38.460 -0.095 0.000 1.326 28 Y HN 0.145 nan 8.280 nan 0.000 0.580 29 V N 1.955 121.946 119.914 0.127 0.000 2.525 29 V HA 0.200 4.320 4.120 -0.000 0.000 0.299 29 V C -0.601 175.544 176.094 0.084 0.000 1.034 29 V CA -1.337 61.009 62.300 0.077 0.000 0.863 29 V CB 1.210 33.057 31.823 0.040 0.000 0.999 29 V HN 0.870 nan 8.190 nan 0.000 0.423 30 c N 4.717 123.366 118.600 0.081 0.000 2.657 30 c HA 0.164 4.734 4.570 -0.000 0.000 0.420 30 c C 1.053 175.217 174.090 0.124 0.000 1.323 30 c CA -0.606 55.779 56.329 0.093 0.000 1.894 30 c CB -0.675 41.906 42.510 0.120 0.000 2.681 30 c HN 0.835 nan 8.230 nan 0.000 0.613 31 N N 1.465 120.254 118.700 0.148 0.000 2.381 31 N HA 0.038 4.778 4.740 -0.000 0.000 0.241 31 N C 0.124 175.795 175.510 0.268 0.000 1.279 31 N CA 0.197 53.366 53.050 0.198 0.000 0.896 31 N CB 0.386 38.997 38.487 0.208 0.000 1.118 31 N HN 0.766 nan 8.380 nan 0.000 0.438 32 S N -0.148 115.650 115.700 0.164 0.000 2.546 32 S HA 0.287 4.757 4.470 -0.000 0.000 0.290 32 S C 1.292 175.912 174.600 0.035 0.000 1.290 32 S CA 0.805 59.056 58.200 0.085 0.000 1.069 32 S CB -0.493 62.734 63.200 0.046 0.000 0.846 32 S HN 0.776 nan 8.310 nan 0.000 0.495 33 G N 3.412 112.159 108.800 -0.087 0.000 2.213 33 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 33 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 33 G C -0.084 174.470 174.900 -0.577 0.000 0.991 33 G CA 0.063 44.961 45.100 -0.337 0.000 0.629 33 G HN 0.637 nan 8.290 nan 0.000 0.517 34 F N 0.630 120.548 119.950 -0.053 0.000 2.538 34 F HA 0.824 5.351 4.527 -0.000 0.000 0.325 34 F C 0.310 176.099 175.800 -0.019 0.000 1.066 34 F CA -0.952 57.018 58.000 -0.050 0.000 0.946 34 F CB 1.905 40.873 39.000 -0.053 0.000 1.199 34 F HN -0.258 nan 8.300 nan 0.000 0.473 35 K N 1.006 121.510 120.400 0.173 0.000 2.422 35 K HA 0.333 4.653 4.320 -0.000 0.000 0.251 35 K C -0.760 175.895 176.600 0.092 0.000 0.933 35 K CA -0.979 55.367 56.287 0.097 0.000 0.798 35 K CB 2.437 34.966 32.500 0.048 0.000 1.238 35 K HN 0.658 nan 8.250 nan 0.000 0.428 36 R N 2.313 122.852 120.500 0.064 0.000 2.458 36 R HA -0.005 4.335 4.340 -0.000 0.000 0.303 36 R C -0.036 176.286 176.300 0.037 0.000 1.013 36 R CA 0.165 56.292 56.100 0.045 0.000 1.026 36 R CB 0.444 30.765 30.300 0.035 0.000 0.948 36 R HN 0.455 nan 8.270 nan 0.000 0.417 37 K N 3.533 123.952 120.400 0.032 0.000 2.401 37 K HA 0.076 4.396 4.320 -0.000 0.000 0.278 37 K C -0.504 176.107 176.600 0.018 0.000 1.018 37 K CA 0.018 56.321 56.287 0.026 0.000 0.981 37 K CB 0.677 33.191 32.500 0.022 0.000 0.933 37 K HN 0.734 nan 8.250 nan 0.000 0.477 38 A N 3.023 125.853 122.820 0.017 0.000 2.540 38 A HA 0.323 4.643 4.320 -0.000 0.000 0.239 38 A C 1.214 178.804 177.584 0.011 0.000 1.061 38 A CA 0.825 52.870 52.037 0.013 0.000 0.758 38 A CB -0.530 18.477 19.000 0.011 0.000 0.991 38 A HN 1.121 nan 8.150 nan 0.000 0.502 39 G N 1.363 110.169 108.800 0.011 0.000 2.241 39 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 39 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 39 G C 0.601 175.506 174.900 0.009 0.000 0.998 39 G CA 1.066 46.171 45.100 0.009 0.000 0.621 39 G HN 2.175 nan 8.290 nan 0.000 0.519 40 T N -1.484 113.075 114.554 0.008 0.000 2.943 40 T HA 0.725 5.075 4.350 -0.000 0.000 0.284 40 T C -0.024 174.681 174.700 0.010 0.000 1.015 40 T CA 0.461 62.563 62.100 0.004 0.000 1.042 40 T CB 2.177 71.041 68.868 -0.007 0.000 1.055 40 T HN 1.204 nan 8.240 nan 0.000 0.500 41 S N 0.094 115.800 115.700 0.011 0.000 2.503 41 S HA 0.477 4.947 4.470 -0.000 0.000 0.301 41 S C 1.126 175.749 174.600 0.038 0.000 1.087 41 S CA -0.237 57.978 58.200 0.026 0.000 1.042 41 S CB 1.213 64.433 63.200 0.033 0.000 1.043 41 S HN 1.010 nan 8.310 nan 0.000 0.489 42 T N 2.351 116.940 114.554 0.058 0.000 3.107 42 T HA 0.220 4.570 4.350 -0.000 0.000 0.249 42 T C 0.442 175.233 174.700 0.151 0.000 1.096 42 T CA -0.106 62.061 62.100 0.113 0.000 1.012 42 T CB -0.365 68.558 68.868 0.092 0.000 0.977 42 T HN 0.402 nan 8.240 nan 0.000 0.527 43 L N 2.792 124.071 121.223 0.093 0.000 2.350 43 L HA 0.655 4.995 4.340 -0.000 0.000 0.275 43 L C -0.542 176.384 176.870 0.093 0.000 1.099 43 L CA -1.028 53.853 54.840 0.068 0.000 0.808 43 L CB 0.777 42.866 42.059 0.051 0.000 1.149 43 L HN 0.405 nan 8.230 nan 0.000 0.442 44 I N 1.076 121.676 120.570 0.050 0.000 2.686 44 I HA 0.638 4.808 4.170 -0.000 0.000 0.295 44 I C -1.179 175.087 176.117 0.248 0.000 1.114 44 I CA -0.708 60.666 61.300 0.123 0.000 1.038 44 I CB 2.079 40.076 38.000 -0.005 0.000 1.238 44 I HN 0.693 nan 8.210 nan 0.000 0.420 45 E N 4.233 124.650 120.200 0.362 0.000 2.266 45 E HA 0.397 4.747 4.350 -0.000 0.000 0.268 45 E C -1.629 175.107 176.600 0.228 0.000 0.879 45 E CA -0.820 55.772 56.400 0.319 0.000 0.762 45 E CB 2.481 32.258 29.700 0.128 0.000 1.199 45 E HN 0.887 nan 8.360 nan 0.000 0.422 46 c N 5.921 124.449 118.600 -0.121 0.000 2.322 46 c HA 0.500 5.070 4.570 -0.000 0.000 0.343 46 c C -0.121 173.751 174.090 -0.364 0.000 1.190 46 c CA -0.364 55.599 56.329 -0.611 0.000 1.704 46 c CB -1.556 40.355 42.510 -0.998 0.000 2.293 46 c HN 0.424 nan 8.230 nan 0.000 0.523 47 V N 5.973 125.646 119.914 -0.401 0.000 2.581 47 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 47 V C -0.333 175.532 176.094 -0.382 0.000 1.041 47 V CA -0.801 61.302 62.300 -0.329 0.000 0.907 47 V CB 1.534 33.197 31.823 -0.267 0.000 0.994 47 V HN 0.744 nan 8.190 nan 0.000 0.442 48 I N 3.324 123.763 120.570 -0.218 0.000 2.488 48 I HA 0.497 4.667 4.170 -0.000 0.000 0.299 48 I C 0.055 176.125 176.117 -0.078 0.000 0.984 48 I CA -0.259 60.952 61.300 -0.148 0.000 1.250 48 I CB 1.444 39.384 38.000 -0.101 0.000 1.389 48 I HN 0.905 nan 8.210 nan 0.000 0.488 49 N N 6.160 124.845 118.700 -0.025 0.000 2.678 49 N HA 0.178 4.918 4.740 -0.000 0.000 0.231 49 N C 0.482 175.994 175.510 0.002 0.000 1.038 49 N CA -0.052 53.011 53.050 0.022 0.000 0.932 49 N CB 0.556 39.084 38.487 0.068 0.000 1.176 49 N HN 0.607 nan 8.380 nan 0.000 0.511 50 K N 1.898 122.295 120.400 -0.006 0.000 2.113 50 K HA -0.222 4.097 4.320 -0.000 0.000 0.208 50 K C 1.258 177.856 176.600 -0.003 0.000 1.047 50 K CA 1.376 57.658 56.287 -0.009 0.000 0.928 50 K CB 0.084 32.579 32.500 -0.009 0.000 0.716 50 K HN 0.421 nan 8.250 nan 0.000 0.446 51 N N 0.358 119.060 118.700 0.004 0.000 2.166 51 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 51 N C 1.393 176.905 175.510 0.004 0.000 1.019 51 N CA 1.902 54.955 53.050 0.005 0.000 0.856 51 N CB 0.088 38.580 38.487 0.009 0.000 0.993 51 N HN 0.293 nan 8.380 nan 0.000 0.426 52 T N -4.940 109.617 114.554 0.006 0.000 3.043 52 T HA 0.291 4.641 4.350 -0.000 0.000 0.272 52 T C 0.228 174.928 174.700 0.000 0.000 0.990 52 T CA -0.141 61.962 62.100 0.005 0.000 0.897 52 T CB -0.313 68.561 68.868 0.010 0.000 1.111 52 T HN 0.209 nan 8.240 nan 0.000 0.529 53 N N 0.310 119.008 118.700 -0.005 0.000 2.741 53 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 53 N C -0.226 175.274 175.510 -0.016 0.000 1.112 53 N CA 0.976 54.018 53.050 -0.014 0.000 0.750 53 N CB -1.694 36.784 38.487 -0.014 0.000 1.119 53 N HN 0.781 nan 8.380 nan 0.000 0.561 54 V N -2.880 117.032 119.914 -0.004 0.000 2.417 54 V HA 0.928 5.048 4.120 -0.000 0.000 0.291 54 V C 0.404 176.496 176.094 -0.003 0.000 1.024 54 V CA -0.548 61.752 62.300 0.000 0.000 0.861 54 V CB 1.831 33.668 31.823 0.022 0.000 0.985 54 V HN 0.183 nan 8.190 nan 0.000 0.436 55 A N 4.427 127.215 122.820 -0.053 0.000 2.282 55 A HA 0.989 5.309 4.320 -0.000 0.000 0.319 55 A C -0.326 177.197 177.584 -0.103 0.000 1.121 55 A CA -0.162 51.787 52.037 -0.146 0.000 0.836 55 A CB 0.754 19.623 19.000 -0.220 0.000 1.146 55 A HN 1.868 nan 8.150 nan 0.000 0.494 56 H N -2.798 116.171 119.070 -0.168 0.000 3.037 56 H HA 0.568 5.124 4.556 -0.000 0.000 0.355 56 H C -1.794 173.448 175.328 -0.144 0.000 1.263 56 H CA -1.143 54.829 56.048 -0.127 0.000 1.129 56 H CB 0.219 29.976 29.762 -0.009 0.000 1.861 56 H HN 0.655 nan 8.280 nan 0.000 0.546 57 W N 2.113 123.518 121.300 0.175 0.000 2.261 57 W HA 0.378 5.038 4.660 0.000 0.000 0.323 57 W C 0.436 177.096 176.519 0.236 0.000 1.243 57 W CA -0.102 57.312 57.345 0.115 0.000 1.210 57 W CB 1.323 30.844 29.460 0.101 0.000 1.149 57 W HN 0.792 nan 8.180 nan 0.000 0.562 58 T N -0.522 114.281 114.554 0.415 0.000 2.856 58 T HA 0.119 4.469 4.350 -0.000 0.000 0.306 58 T C 0.248 175.112 174.700 0.274 0.000 1.062 58 T CA -0.713 61.575 62.100 0.314 0.000 1.083 58 T CB 0.523 69.515 68.868 0.207 0.000 0.984 58 T HN 0.321 nan 8.240 nan 0.000 0.542 59 T N 4.524 119.192 114.554 0.190 0.000 2.779 59 T HA 0.340 4.690 4.350 -0.000 0.000 0.296 59 T C -1.726 173.032 174.700 0.097 0.000 0.938 59 T CA -0.753 61.424 62.100 0.128 0.000 1.119 59 T CB 0.182 69.096 68.868 0.077 0.000 0.891 59 T HN 0.603 nan 8.240 nan 0.000 0.526 60 P HA 0.213 nan 4.420 nan 0.000 0.275 60 P C 0.290 177.581 177.300 -0.014 0.000 1.228 60 P CA -0.484 62.641 63.100 0.041 0.000 0.786 60 P CB 1.023 32.728 31.700 0.009 0.000 0.927 61 S N 1.158 116.850 115.700 -0.013 0.000 2.539 61 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 61 S C 0.712 175.282 174.600 -0.049 0.000 0.987 61 S CA -0.485 57.701 58.200 -0.024 0.000 0.929 61 S CB -0.493 62.706 63.200 -0.002 0.000 0.832 61 S HN 0.335 nan 8.310 nan 0.000 0.492 62 L N 2.941 124.115 121.223 -0.081 0.000 2.559 62 L HA 0.406 4.746 4.340 -0.000 0.000 0.282 62 L C -0.234 176.569 176.870 -0.112 0.000 1.232 62 L CA 0.865 55.643 54.840 -0.103 0.000 0.885 62 L CB 0.316 42.266 42.059 -0.182 0.000 1.131 62 L HN 0.307 nan 8.230 nan 0.000 0.498 63 K N 4.383 124.742 120.400 -0.067 0.000 2.601 63 K HA 0.419 4.739 4.320 -0.000 0.000 0.249 63 K C -1.724 174.869 176.600 -0.010 0.000 0.966 63 K CA -0.261 55.997 56.287 -0.049 0.000 0.827 63 K CB 1.033 33.519 32.500 -0.023 0.000 1.178 63 K HN 0.624 nan 8.250 nan 0.000 0.437 64 c N 6.673 125.270 118.600 -0.005 0.000 2.239 64 c HA 0.611 5.181 4.570 -0.000 0.000 0.325 64 c C 0.317 174.508 174.090 0.167 0.000 1.231 64 c CA -0.951 55.417 56.329 0.065 0.000 1.652 64 c CB -1.480 41.040 42.510 0.016 0.000 2.284 64 c HN 0.858 nan 8.230 nan 0.000 0.499 65 I N 0.466 121.158 120.570 0.204 0.000 2.863 65 I HA 0.644 4.814 4.170 -0.000 0.000 0.311 65 I C 0.060 176.348 176.117 0.285 0.000 1.026 65 I CA -0.969 60.476 61.300 0.241 0.000 1.077 65 I CB 0.817 38.889 38.000 0.120 0.000 1.262 65 I HN 0.437 nan 8.210 nan 0.000 0.461 66 R N 2.130 122.730 120.500 0.166 0.000 2.502 66 R HA 0.007 4.347 4.340 -0.000 0.000 0.292 66 R C -0.359 175.880 176.300 -0.103 0.000 0.998 66 R CA -0.206 55.823 56.100 -0.118 0.000 1.056 66 R CB -0.090 30.130 30.300 -0.133 0.000 0.939 66 R HN 0.596 nan 8.270 nan 0.000 0.411 67 D N 4.623 124.917 120.400 -0.177 0.000 2.502 67 D HA -0.039 4.601 4.640 -0.000 0.000 0.249 67 D C -1.480 174.769 176.300 -0.085 0.000 1.188 67 D CA -1.354 52.584 54.000 -0.103 0.000 0.890 67 D CB 1.085 41.809 40.800 -0.127 0.000 1.140 67 D HN 0.272 nan 8.370 nan 0.000 0.505 68 P HA -0.116 nan 4.420 nan 0.000 0.220 68 P C 1.138 178.413 177.300 -0.041 0.000 1.148 68 P CA 0.917 63.994 63.100 -0.038 0.000 0.803 68 P CB 0.080 31.768 31.700 -0.020 0.000 0.782 69 S N -2.257 113.418 115.700 -0.043 0.000 2.603 69 S HA 0.170 4.640 4.470 -0.000 0.000 0.229 69 S C 0.852 175.422 174.600 -0.050 0.000 0.972 69 S CA 0.349 58.525 58.200 -0.040 0.000 0.935 69 S CB -1.500 61.681 63.200 -0.033 0.000 0.769 69 S HN 0.056 nan 8.310 nan 0.000 0.536 70 L N 0.000 121.182 121.223 -0.068 0.000 0.000 70 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 70 L CA 0.000 54.793 54.840 -0.078 0.000 0.000 70 L CB 0.000 41.992 42.059 -0.112 0.000 0.000 70 L HN 0.000 nan 8.230 nan 0.000 0.000