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 3pm7_1_B DATA FIRST_RESID 6 DATA SEQUENCE SYEILEEVAV LSENARGWRK ELNLISWNGR PPKFDLREWA PDHEKXGKGI DATA SEQUENCE TLTNEEFAEL SKTIKSXLEH 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 6 S HA 0.000 nan 4.470 nan 0.000 0.000 6 S C 0.000 174.709 174.600 0.182 0.000 0.000 6 S CA 0.000 58.268 58.200 0.114 0.000 0.000 6 S CB 0.000 63.285 63.200 0.142 0.000 0.000 7 Y N 1.844 122.137 120.300 -0.012 0.000 2.576 7 Y HA 0.883 5.434 4.550 0.001 0.000 0.346 7 Y C -0.956 174.799 175.900 -0.241 0.000 1.018 7 Y CA -0.783 57.179 58.100 -0.230 0.000 1.050 7 Y CB 1.367 39.522 38.460 -0.509 0.000 1.280 7 Y HN 0.216 nan 8.280 nan 0.000 0.474 8 E N 2.932 123.013 120.200 -0.198 0.000 2.290 8 E HA 0.452 4.803 4.350 0.002 0.000 0.274 8 E C -1.725 174.759 176.600 -0.194 0.000 0.889 8 E CA -0.823 55.443 56.400 -0.223 0.000 0.760 8 E CB 1.768 31.343 29.700 -0.208 0.000 1.206 8 E HN 0.834 nan 8.360 nan 0.000 0.419 9 I N 6.330 126.774 120.570 -0.209 0.000 2.379 9 I HA 0.062 4.233 4.170 0.002 0.000 0.290 9 I C 1.046 177.016 176.117 -0.246 0.000 1.063 9 I CA 0.022 61.154 61.300 -0.279 0.000 1.351 9 I CB 0.698 38.428 38.000 -0.451 0.000 1.410 9 I HN 0.652 nan 8.210 nan 0.000 0.505 10 L N 5.127 126.217 121.223 -0.221 0.000 2.298 10 L HA 0.226 4.567 4.340 0.002 0.000 0.209 10 L C 0.834 177.603 176.870 -0.168 0.000 1.084 10 L CA 0.727 55.457 54.840 -0.184 0.000 0.816 10 L CB 0.133 42.086 42.059 -0.177 0.000 0.967 10 L HN 0.623 nan 8.230 nan 0.000 0.460 11 E N 0.238 120.331 120.200 -0.178 0.000 2.335 11 E HA 0.181 4.532 4.350 0.002 0.000 0.280 11 E C -1.232 175.286 176.600 -0.137 0.000 0.918 11 E CA -0.458 55.858 56.400 -0.141 0.000 0.765 11 E CB 1.631 31.265 29.700 -0.109 0.000 1.218 11 E HN 0.066 nan 8.360 nan 0.000 0.425 12 E N 3.302 123.432 120.200 -0.117 0.000 2.044 12 E HA 0.144 4.495 4.350 0.002 0.000 0.282 12 E C 0.570 177.159 176.600 -0.018 0.000 1.031 12 E CA -0.234 56.116 56.400 -0.083 0.000 0.824 12 E CB 1.634 31.282 29.700 -0.086 0.000 1.076 12 E HN 0.276 nan 8.360 nan 0.000 0.395 13 V N 1.997 121.926 119.914 0.024 0.000 2.500 13 V HA 0.120 4.241 4.120 0.002 0.000 0.243 13 V C 0.618 176.753 176.094 0.069 0.000 1.039 13 V CA 1.211 63.548 62.300 0.063 0.000 1.053 13 V CB 0.034 31.934 31.823 0.128 0.000 0.695 13 V HN 0.707 nan 8.190 nan 0.000 0.463 14 A N -0.940 121.928 122.820 0.081 0.000 2.605 14 A HA 0.670 4.991 4.320 0.002 0.000 0.294 14 A C -1.436 176.201 177.584 0.089 0.000 1.062 14 A CA -0.368 51.716 52.037 0.078 0.000 0.682 14 A CB 1.642 20.693 19.000 0.086 0.000 1.278 14 A HN -0.057 nan 8.150 nan 0.000 0.410 15 V N 3.166 123.125 119.914 0.075 0.000 2.350 15 V HA 0.280 4.401 4.120 0.002 0.000 0.276 15 V C 0.936 177.079 176.094 0.082 0.000 1.028 15 V CA -0.194 62.157 62.300 0.085 0.000 0.860 15 V CB 0.891 32.752 31.823 0.063 0.000 0.990 15 V HN 0.832 nan 8.190 nan 0.000 0.453 16 L N 3.142 124.424 121.223 0.098 0.000 2.202 16 L HA 0.184 4.525 4.340 0.002 0.000 0.205 16 L C 1.107 178.021 176.870 0.073 0.000 1.083 16 L CA 0.828 55.718 54.840 0.083 0.000 0.790 16 L CB -0.053 42.060 42.059 0.091 0.000 0.942 16 L HN 0.785 nan 8.230 nan 0.000 0.452 17 S N -0.145 115.606 115.700 0.085 0.000 2.671 17 S HA 0.538 5.009 4.470 0.002 0.000 0.277 17 S C -1.343 173.309 174.600 0.088 0.000 1.165 17 S CA -0.854 57.392 58.200 0.077 0.000 0.822 17 S CB 2.342 65.586 63.200 0.074 0.000 1.150 17 S HN 0.265 nan 8.310 nan 0.000 0.479 18 E N 0.907 121.154 120.200 0.080 0.000 2.278 18 E HA 0.526 4.877 4.350 0.002 0.000 0.272 18 E C -1.364 175.288 176.600 0.087 0.000 0.890 18 E CA -0.896 55.554 56.400 0.083 0.000 0.770 18 E CB 1.172 30.908 29.700 0.060 0.000 1.212 18 E HN 0.436 nan 8.360 nan 0.000 0.415 19 N N 0.915 119.687 118.700 0.120 0.000 2.493 19 N HA 0.353 5.094 4.740 0.002 0.000 0.275 19 N C 0.524 176.086 175.510 0.086 0.000 1.186 19 N CA 0.231 53.348 53.050 0.111 0.000 0.978 19 N CB 1.555 40.154 38.487 0.187 0.000 1.184 19 N HN 0.663 nan 8.380 nan 0.000 0.487 20 A N 1.846 124.701 122.820 0.058 0.000 1.968 20 A HA -0.030 4.291 4.320 0.002 0.000 0.217 20 A C 1.840 179.465 177.584 0.068 0.000 1.169 20 A CA 1.064 53.130 52.037 0.049 0.000 0.638 20 A CB -0.228 18.788 19.000 0.027 0.000 0.812 20 A HN 0.695 nan 8.150 nan 0.000 0.446 21 R N -1.167 119.383 120.500 0.084 0.000 2.320 21 R HA 0.209 4.550 4.340 0.002 0.000 0.211 21 R C 1.161 177.624 176.300 0.272 0.000 0.931 21 R CA 0.807 56.982 56.100 0.126 0.000 1.071 21 R CB -0.187 30.139 30.300 0.043 0.000 1.025 21 R HN 0.628 nan 8.270 nan 0.000 0.495 22 G N -0.668 108.276 108.800 0.240 0.000 2.232 22 G HA2 -0.227 3.734 3.960 0.002 0.000 0.226 22 G HA3 -0.227 3.734 3.960 0.002 0.000 0.226 22 G C -0.473 174.564 174.900 0.228 0.000 0.996 22 G CA -0.120 45.103 45.100 0.205 0.000 0.626 22 G HN 0.187 nan 8.290 nan 0.000 0.509 23 W N 1.865 123.178 121.300 0.022 0.000 2.218 23 W HA 0.758 5.418 4.660 0.001 0.000 0.326 23 W C 0.978 177.525 176.519 0.046 0.000 1.276 23 W CA -0.331 57.036 57.345 0.037 0.000 1.210 23 W CB 0.422 29.901 29.460 0.032 0.000 1.143 23 W HN 0.114 nan 8.180 nan 0.000 0.563 24 R N 1.991 122.632 120.500 0.235 0.000 2.670 24 R HA 0.385 4.726 4.340 0.002 0.000 0.289 24 R C -0.596 175.852 176.300 0.247 0.000 0.965 24 R CA -1.318 54.895 56.100 0.190 0.000 0.899 24 R CB 2.093 32.458 30.300 0.108 0.000 1.173 24 R HN 0.281 nan 8.270 nan 0.000 0.456 25 K N 2.308 122.830 120.400 0.203 0.000 2.248 25 K HA 0.152 4.473 4.320 0.002 0.000 0.281 25 K C -0.845 175.888 176.600 0.222 0.000 1.054 25 K CA -0.045 56.367 56.287 0.207 0.000 0.903 25 K CB 0.792 33.380 32.500 0.146 0.000 1.077 25 K HN 0.515 nan 8.250 nan 0.000 0.474 26 E N 3.171 123.556 120.200 0.309 0.000 2.288 26 E HA 0.254 4.605 4.350 0.002 0.000 0.268 26 E C -1.504 175.261 176.600 0.274 0.000 0.885 26 E CA -1.154 55.411 56.400 0.276 0.000 0.767 26 E CB 2.036 31.912 29.700 0.293 0.000 1.220 26 E HN 0.274 nan 8.360 nan 0.000 0.427 27 L N 2.429 123.778 121.223 0.210 0.000 2.265 27 L HA 0.425 4.766 4.340 0.002 0.000 0.289 27 L C -1.216 175.763 176.870 0.181 0.000 1.033 27 L CA 0.211 55.184 54.840 0.223 0.000 0.814 27 L CB 0.301 42.487 42.059 0.211 0.000 1.203 27 L HN 0.504 nan 8.230 nan 0.000 0.423 28 N N 3.777 122.585 118.700 0.181 0.000 2.405 28 N HA 0.599 5.340 4.740 0.002 0.000 0.285 28 N C -1.558 173.955 175.510 0.004 0.000 1.262 28 N CA -0.888 52.194 53.050 0.055 0.000 0.773 28 N CB 1.829 40.304 38.487 -0.021 0.000 1.490 28 N HN 0.455 nan 8.380 nan 0.000 0.486 29 L N 2.077 123.214 121.223 -0.145 0.000 2.282 29 L HA 0.555 4.896 4.340 0.002 0.000 0.288 29 L C -0.889 175.839 176.870 -0.237 0.000 1.033 29 L CA -0.376 54.288 54.840 -0.292 0.000 0.807 29 L CB 0.691 42.514 42.059 -0.394 0.000 1.209 29 L HN 0.372 nan 8.230 nan 0.000 0.423 30 I N 2.197 122.632 120.570 -0.225 0.000 2.533 30 I HA 0.238 4.409 4.170 0.002 0.000 0.290 30 I C -0.251 175.648 176.117 -0.364 0.000 1.056 30 I CA -0.398 60.703 61.300 -0.332 0.000 1.057 30 I CB 2.314 40.041 38.000 -0.456 0.000 1.240 30 I HN 0.454 nan 8.210 nan 0.000 0.423 31 S N 5.430 120.922 115.700 -0.347 0.000 2.457 31 S HA 0.475 4.946 4.470 0.002 0.000 0.289 31 S C -1.460 172.976 174.600 -0.274 0.000 1.163 31 S CA -0.406 57.665 58.200 -0.215 0.000 1.078 31 S CB 0.368 63.492 63.200 -0.127 0.000 0.987 31 S HN 0.416 nan 8.310 nan 0.000 0.482 32 W N 4.000 125.333 121.300 0.054 0.000 2.376 32 W HA 0.487 5.147 4.660 0.002 0.000 0.312 32 W C 0.671 177.220 176.519 0.050 0.000 1.060 32 W CA -0.711 56.683 57.345 0.081 0.000 1.221 32 W CB 0.478 29.979 29.460 0.068 0.000 1.281 32 W HN 0.753 nan 8.180 nan 0.000 0.456 33 N N 2.228 121.068 118.700 0.234 0.000 2.735 33 N HA -0.208 4.533 4.740 0.002 0.000 0.248 33 N C 0.911 176.472 175.510 0.084 0.000 1.083 33 N CA 1.892 55.026 53.050 0.140 0.000 0.703 33 N CB -1.298 37.279 38.487 0.151 0.000 1.005 33 N HN 1.035 nan 8.380 nan 0.000 0.550 34 G N -0.855 107.976 108.800 0.051 0.000 2.153 34 G HA2 -0.371 3.591 3.960 0.002 0.000 0.252 34 G HA3 -0.371 3.591 3.960 0.002 0.000 0.252 34 G C 0.308 175.224 174.900 0.026 0.000 0.994 34 G CA 0.820 45.930 45.100 0.016 0.000 0.698 34 G HN 0.607 nan 8.290 nan 0.000 0.521 35 R N 0.038 120.573 120.500 0.059 0.000 2.549 35 R HA 0.499 4.840 4.340 0.002 0.000 0.259 35 R C -2.378 173.945 176.300 0.037 0.000 1.095 35 R CA -1.945 54.190 56.100 0.058 0.000 1.148 35 R CB 0.331 30.687 30.300 0.093 0.000 1.181 35 R HN 0.042 nan 8.270 nan 0.000 0.571 36 P HA 0.016 nan 4.420 nan 0.000 0.266 36 P C -2.309 174.990 177.300 -0.003 0.000 1.195 36 P CA -0.718 62.382 63.100 0.000 0.000 0.768 36 P CB -0.035 31.668 31.700 0.005 0.000 0.838 37 P HA 0.153 nan 4.420 nan 0.000 0.269 37 P C -0.650 176.586 177.300 -0.107 0.000 1.215 37 P CA 0.207 63.242 63.100 -0.109 0.000 0.780 37 P CB 0.794 32.374 31.700 -0.201 0.000 0.898 38 K N 1.046 121.412 120.400 -0.058 0.000 2.375 38 K HA 0.460 4.781 4.320 0.002 0.000 0.249 38 K C -0.318 176.224 176.600 -0.097 0.000 0.942 38 K CA -0.699 55.577 56.287 -0.018 0.000 0.806 38 K CB 1.245 33.864 32.500 0.197 0.000 1.227 38 K HN 0.239 nan 8.250 nan 0.000 0.430 39 F N 1.195 121.126 119.950 -0.032 0.000 2.553 39 F HA 0.063 4.591 4.527 0.002 0.000 0.356 39 F C 0.525 176.383 175.800 0.097 0.000 1.142 39 F CA 0.614 58.562 58.000 -0.086 0.000 1.322 39 F CB 0.573 39.351 39.000 -0.370 0.000 1.126 39 F HN 0.487 nan 8.300 nan 0.000 0.599 40 D N 2.762 123.357 120.400 0.325 0.000 2.970 40 D HA 0.449 5.090 4.640 0.002 0.000 0.230 40 D C -1.605 174.880 176.300 0.309 0.000 1.276 40 D CA -0.375 53.818 54.000 0.322 0.000 0.910 40 D CB 1.155 42.166 40.800 0.352 0.000 1.590 40 D HN 0.370 nan 8.370 nan 0.000 0.551 41 L N 4.370 125.751 121.223 0.262 0.000 2.319 41 L HA 0.686 5.027 4.340 0.002 0.000 0.281 41 L C -0.408 176.565 176.870 0.172 0.000 1.005 41 L CA -0.480 54.495 54.840 0.226 0.000 0.828 41 L CB 1.266 43.436 42.059 0.186 0.000 1.227 41 L HN 0.409 nan 8.230 nan 0.000 0.415 42 R N 1.982 122.590 120.500 0.181 0.000 2.709 42 R HA 0.300 4.641 4.340 0.002 0.000 0.270 42 R C -1.557 174.744 176.300 0.001 0.000 1.038 42 R CA -0.759 55.353 56.100 0.021 0.000 0.872 42 R CB 1.832 32.058 30.300 -0.123 0.000 1.259 42 R HN 0.356 nan 8.270 nan 0.000 0.473 43 E N 1.802 121.943 120.200 -0.098 0.000 2.259 43 E HA 0.171 4.522 4.350 0.002 0.000 0.281 43 E C -1.201 175.298 176.600 -0.169 0.000 1.027 43 E CA 0.156 56.587 56.400 0.051 0.000 0.838 43 E CB 0.893 30.718 29.700 0.208 0.000 1.066 43 E HN 0.325 nan 8.360 nan 0.000 0.401 44 W N 0.845 122.170 121.300 0.041 0.000 2.819 44 W HA 0.523 5.184 4.660 0.002 0.000 0.337 44 W C 0.238 176.350 176.519 -0.679 0.000 1.077 44 W CA -0.705 56.492 57.345 -0.246 0.000 1.226 44 W CB 1.269 30.630 29.460 -0.165 0.000 1.419 44 W HN 0.493 nan 8.180 nan 0.000 0.502 45 A N 4.452 126.615 122.820 -1.096 0.000 2.327 45 A HA 0.528 4.849 4.320 0.002 0.000 0.255 45 A C -2.101 175.110 177.584 -0.622 0.000 1.099 45 A CA -1.092 50.018 52.037 -1.545 0.000 0.801 45 A CB -0.614 17.575 19.000 -1.353 0.000 1.062 45 A HN 0.403 nan 8.150 nan 0.000 0.496 46 P HA 0.046 nan 4.420 nan 0.000 0.266 46 P C -0.585 176.581 177.300 -0.224 0.000 1.195 46 P CA 0.495 63.446 63.100 -0.248 0.000 0.768 46 P CB 0.309 31.937 31.700 -0.121 0.000 0.838 47 D N 0.424 120.685 120.400 -0.233 0.000 3.079 47 D HA -0.216 4.425 4.640 0.002 0.000 0.214 47 D C 0.277 176.550 176.300 -0.046 0.000 1.145 47 D CA 0.991 54.920 54.000 -0.119 0.000 0.958 47 D CB -1.556 39.214 40.800 -0.051 0.000 1.117 47 D HN 0.710 nan 8.370 nan 0.000 0.416 48 H N -1.660 117.357 119.070 -0.089 0.000 3.047 48 H HA -0.212 4.345 4.556 0.001 0.000 0.263 48 H C 1.543 176.916 175.328 0.075 0.000 1.168 48 H CA 1.539 57.583 56.048 -0.006 0.000 1.152 48 H CB -1.523 28.108 29.762 -0.218 0.000 1.278 48 H HN 0.570 nan 8.280 nan 0.000 0.339 49 E N 1.202 121.429 120.200 0.046 0.000 2.169 49 E HA -0.184 4.167 4.350 0.002 0.000 0.202 49 E C 1.043 177.689 176.600 0.076 0.000 1.016 49 E CA 1.869 58.294 56.400 0.041 0.000 0.817 49 E CB 0.269 29.956 29.700 -0.021 0.000 0.736 49 E HN 0.463 nan 8.360 nan 0.000 0.462 53 K N 0.044 120.421 120.400 -0.039 0.000 2.185 53 K HA 0.608 4.929 4.320 0.002 0.000 0.271 53 K C 0.217 176.777 176.600 -0.067 0.000 1.013 53 K CA 0.479 56.733 56.287 -0.055 0.000 0.943 53 K CB 0.928 33.411 32.500 -0.028 0.000 0.998 53 K HN 1.237 nan 8.250 nan 0.000 0.468 54 G N 2.408 111.177 108.800 -0.052 0.000 2.427 54 G HA2 0.396 4.357 3.960 0.002 0.000 0.306 54 G HA3 0.396 4.357 3.960 0.002 0.000 0.306 54 G C -1.952 172.952 174.900 0.007 0.000 1.280 54 G CA -0.784 44.308 45.100 -0.013 0.000 0.837 54 G HN 0.641 nan 8.290 nan 0.000 0.482 55 I N -0.092 120.511 120.570 0.054 0.000 2.752 55 I HA 0.574 4.745 4.170 0.002 0.000 0.295 55 I C -0.358 175.828 176.117 0.114 0.000 1.219 55 I CA -0.425 60.907 61.300 0.054 0.000 1.030 55 I CB 2.430 40.459 38.000 0.048 0.000 1.259 55 I HN 0.577 nan 8.210 nan 0.000 0.423 56 T N 7.067 121.673 114.554 0.088 0.000 2.909 56 T HA 0.571 4.922 4.350 0.002 0.000 0.286 56 T C -0.467 174.326 174.700 0.155 0.000 1.002 56 T CA -0.377 61.816 62.100 0.155 0.000 1.074 56 T CB 0.899 69.819 68.868 0.087 0.000 0.984 56 T HN 0.301 nan 8.240 nan 0.000 0.495 57 L N 2.960 124.321 121.223 0.231 0.000 2.356 57 L HA 0.419 4.760 4.340 0.002 0.000 0.277 57 L C 1.152 178.170 176.870 0.247 0.000 0.996 57 L CA -1.097 53.889 54.840 0.244 0.000 0.822 57 L CB 1.908 44.181 42.059 0.356 0.000 1.256 57 L HN 0.800 nan 8.230 nan 0.000 0.413 58 T N -1.704 112.960 114.554 0.182 0.000 2.680 58 T HA 0.033 4.384 4.350 0.002 0.000 0.314 58 T C 1.023 175.862 174.700 0.233 0.000 1.045 58 T CA -0.293 61.907 62.100 0.167 0.000 1.025 58 T CB 0.681 69.616 68.868 0.113 0.000 1.000 58 T HN 0.590 nan 8.240 nan 0.000 0.535 59 N N 0.571 119.390 118.700 0.199 0.000 2.166 59 N HA -0.129 4.612 4.740 0.002 0.000 0.186 59 N C 1.822 177.462 175.510 0.217 0.000 1.019 59 N CA 1.438 54.630 53.050 0.237 0.000 0.856 59 N CB -0.083 38.501 38.487 0.161 0.000 0.993 59 N HN 0.692 nan 8.380 nan 0.000 0.426 60 E N 1.113 121.403 120.200 0.150 0.000 2.107 60 E HA -0.095 4.256 4.350 0.002 0.000 0.191 60 E C 1.712 178.375 176.600 0.106 0.000 0.982 60 E CA 0.785 57.251 56.400 0.110 0.000 0.809 60 E CB 0.042 29.788 29.700 0.076 0.000 0.756 60 E HN 0.381 nan 8.360 nan 0.000 0.459 61 E N -0.101 120.174 120.200 0.125 0.000 2.072 61 E HA -0.168 4.183 4.350 0.002 0.000 0.191 61 E C 1.705 178.366 176.600 0.102 0.000 0.985 61 E CA 0.805 57.266 56.400 0.101 0.000 0.801 61 E CB -0.144 29.624 29.700 0.113 0.000 0.750 61 E HN 0.197 nan 8.360 nan 0.000 0.452 62 F N 1.116 121.094 119.950 0.046 0.000 2.234 62 F HA -0.077 4.451 4.527 0.002 0.000 0.299 62 F C 2.145 177.913 175.800 -0.052 0.000 1.087 62 F CA 1.054 59.036 58.000 -0.030 0.000 1.340 62 F CB -0.062 38.903 39.000 -0.059 0.000 1.031 62 F HN -0.053 nan 8.300 nan 0.000 0.500 63 A N 0.026 122.916 122.820 0.117 0.000 1.902 63 A HA -0.163 4.158 4.320 0.002 0.000 0.217 63 A C 2.174 179.727 177.584 -0.052 0.000 1.181 63 A CA 1.712 53.774 52.037 0.042 0.000 0.623 63 A CB -0.667 18.388 19.000 0.092 0.000 0.818 63 A HN 0.397 nan 8.150 nan 0.000 0.443 64 E N -0.520 119.655 120.200 -0.042 0.000 2.110 64 E HA -0.173 4.178 4.350 0.002 0.000 0.193 64 E C 1.978 178.507 176.600 -0.118 0.000 0.988 64 E CA 1.199 57.564 56.400 -0.058 0.000 0.804 64 E CB -0.409 29.273 29.700 -0.030 0.000 0.745 64 E HN 0.529 nan 8.360 nan 0.000 0.458 65 L N 1.227 122.330 121.223 -0.200 0.000 2.046 65 L HA -0.118 4.223 4.340 0.002 0.000 0.208 65 L C 2.159 178.838 176.870 -0.318 0.000 1.077 65 L CA 1.705 56.379 54.840 -0.277 0.000 0.747 65 L CB -0.517 41.300 42.059 -0.403 0.000 0.896 65 L HN -0.100 nan 8.230 nan 0.000 0.432 66 S N -0.492 114.965 115.700 -0.405 0.000 2.383 66 S HA -0.196 4.275 4.470 0.002 0.000 0.227 66 S C 1.937 176.453 174.600 -0.140 0.000 1.026 66 S CA 1.423 59.440 58.200 -0.305 0.000 0.981 66 S CB -0.334 62.705 63.200 -0.269 0.000 0.818 66 S HN 0.479 nan 8.310 nan 0.000 0.472 67 K N 1.044 121.383 120.400 -0.102 0.000 2.025 67 K HA -0.110 4.211 4.320 0.002 0.000 0.207 67 K C 2.029 178.598 176.600 -0.051 0.000 1.049 67 K CA 1.618 57.876 56.287 -0.048 0.000 0.933 67 K CB -0.391 32.087 32.500 -0.036 0.000 0.714 67 K HN 0.271 nan 8.250 nan 0.000 0.438 68 T N 1.837 116.348 114.554 -0.072 0.000 2.652 68 T HA -0.139 4.212 4.350 0.002 0.000 0.267 68 T C 1.887 176.554 174.700 -0.055 0.000 1.039 68 T CA 1.695 63.759 62.100 -0.060 0.000 1.153 68 T CB -0.206 68.621 68.868 -0.067 0.000 0.863 68 T HN 0.200 nan 8.240 nan 0.000 0.428 69 I N 1.182 121.705 120.570 -0.079 0.000 2.335 69 I HA -0.204 3.967 4.170 0.002 0.000 0.251 69 I C 2.659 178.755 176.117 -0.035 0.000 1.129 69 I CA 1.208 62.469 61.300 -0.065 0.000 1.402 69 I CB -0.366 37.577 38.000 -0.096 0.000 1.069 69 I HN 0.252 nan 8.210 nan 0.000 0.424 70 K N 1.127 121.511 120.400 -0.025 0.000 2.001 70 K HA -0.145 4.176 4.320 0.002 0.000 0.214 70 K C 1.274 177.894 176.600 0.034 0.000 1.050 70 K CA 1.374 57.674 56.287 0.023 0.000 0.934 70 K CB -0.143 32.390 32.500 0.055 0.000 0.718 70 K HN 0.197 nan 8.250 nan 0.000 0.443 74 E N -1.830 118.396 120.200 0.044 0.000 1.744 74 E HA -0.093 4.258 4.350 0.002 0.000 0.249 74 E C 0.177 176.816 176.600 0.066 0.000 1.063 74 E CA 0.213 56.640 56.400 0.045 0.000 1.656 74 E CB 0.000 29.729 29.700 0.048 0.000 3.914 74 E HN 0.286 nan 8.360 nan 0.000 0.920 75 H N 0.000 119.064 119.070 -0.011 0.000 2.539 75 H HA 0.000 4.557 4.556 0.002 0.000 0.296 75 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 75 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 75 H HN 0.000 nan 8.280 nan 0.000 0.496