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 1no1_1_B DATA FIRST_RESID 2 DATA SEQUENCE IEKDVVQILK AVSEFYPGRF QPDDLKGTVK AWHRVLAEYE LEEIXNNLTD DATA SEQUENCE YAKVNKFPPT VSDLLK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.153 176.117 0.061 0.000 1.063 2 I CA 0.000 61.371 61.300 0.119 0.000 1.566 2 I CB 0.000 38.031 38.000 0.051 0.000 1.214 3 E N 1.034 121.156 120.200 -0.129 0.000 2.085 3 E HA -0.222 4.128 4.350 0.001 0.000 0.194 3 E C 2.061 178.635 176.600 -0.044 0.000 0.994 3 E CA 2.664 58.953 56.400 -0.185 0.000 0.801 3 E CB -0.001 29.525 29.700 -0.290 0.000 0.743 3 E HN 0.694 nan 8.360 nan 0.000 0.453 4 K N 0.822 121.206 120.400 -0.027 0.000 2.360 4 K HA -0.156 4.164 4.320 0.001 0.000 0.201 4 K C 1.382 177.996 176.600 0.022 0.000 1.046 4 K CA 1.763 58.048 56.287 -0.003 0.000 0.945 4 K CB -0.368 32.130 32.500 -0.004 0.000 0.750 4 K HN 0.094 nan 8.250 nan 0.000 0.464 5 D N -0.347 120.080 120.400 0.045 0.000 2.271 5 D HA -0.004 4.636 4.640 0.001 0.000 0.206 5 D C 1.821 178.172 176.300 0.085 0.000 0.967 5 D CA 0.861 54.900 54.000 0.065 0.000 0.867 5 D CB 0.322 41.170 40.800 0.080 0.000 0.960 5 D HN 0.194 nan 8.370 nan 0.000 0.509 6 V N 0.781 120.757 119.914 0.104 0.000 2.515 6 V HA -0.167 3.954 4.120 0.001 0.000 0.250 6 V C 2.587 178.725 176.094 0.074 0.000 1.058 6 V CA 0.853 63.233 62.300 0.133 0.000 1.064 6 V CB -0.289 31.641 31.823 0.179 0.000 0.675 6 V HN 0.052 nan 8.190 nan 0.000 0.461 7 V N 0.028 119.965 119.914 0.038 0.000 2.407 7 V HA -0.306 3.815 4.120 0.001 0.000 0.248 7 V C 2.992 179.097 176.094 0.018 0.000 1.055 7 V CA 2.528 64.834 62.300 0.011 0.000 1.049 7 V CB -1.181 30.643 31.823 0.001 0.000 0.662 7 V HN 0.712 nan 8.190 nan 0.000 0.455 8 Q N -0.498 119.321 119.800 0.032 0.000 2.172 8 Q HA -0.114 4.226 4.340 0.001 0.000 0.200 8 Q C 2.097 178.124 176.000 0.046 0.000 0.964 8 Q CA 1.701 57.524 55.803 0.033 0.000 0.855 8 Q CB -0.492 28.267 28.738 0.034 0.000 0.918 8 Q HN 0.564 nan 8.270 nan 0.000 0.444 9 I N 0.530 121.140 120.570 0.067 0.000 2.226 9 I HA -0.190 3.980 4.170 0.001 0.000 0.245 9 I C 2.417 178.563 176.117 0.049 0.000 1.100 9 I CA 1.144 62.496 61.300 0.086 0.000 1.374 9 I CB -0.927 37.159 38.000 0.142 0.000 1.057 9 I HN 0.364 nan 8.210 nan 0.000 0.413 10 L N -0.008 121.220 121.223 0.008 0.000 2.275 10 L HA -0.157 4.183 4.340 0.001 0.000 0.215 10 L C 2.541 179.415 176.870 0.008 0.000 1.119 10 L CA 0.845 55.652 54.840 -0.056 0.000 0.790 10 L CB -0.456 41.541 42.059 -0.102 0.000 0.919 10 L HN 0.199 nan 8.230 nan 0.000 0.443 11 K N 0.417 120.829 120.400 0.021 0.000 2.155 11 K HA -0.067 4.254 4.320 0.001 0.000 0.203 11 K C 2.063 178.678 176.600 0.024 0.000 1.052 11 K CA 1.187 57.491 56.287 0.029 0.000 0.948 11 K CB 0.110 32.618 32.500 0.015 0.000 0.728 11 K HN 0.254 nan 8.250 nan 0.000 0.448 12 A N 0.696 123.533 122.820 0.029 0.000 1.930 12 A HA -0.081 4.240 4.320 0.001 0.000 0.217 12 A C 2.294 179.956 177.584 0.129 0.000 1.175 12 A CA 1.202 53.268 52.037 0.047 0.000 0.627 12 A CB -0.478 18.580 19.000 0.097 0.000 0.815 12 A HN 0.095 nan 8.150 nan 0.000 0.443 13 V N -0.340 119.614 119.914 0.068 0.000 2.295 13 V HA -0.229 3.891 4.120 0.001 0.000 0.246 13 V C 2.823 178.960 176.094 0.072 0.000 1.049 13 V CA 2.334 64.641 62.300 0.013 0.000 1.024 13 V CB -0.812 30.716 31.823 -0.492 0.000 0.648 13 V HN 0.670 nan 8.190 nan 0.000 0.447 14 S N -0.538 115.191 115.700 0.050 0.000 2.383 14 S HA -0.278 4.192 4.470 0.001 0.000 0.229 14 S C 1.933 176.611 174.600 0.130 0.000 1.030 14 S CA 2.166 60.487 58.200 0.202 0.000 1.002 14 S CB -0.275 63.058 63.200 0.222 0.000 0.829 14 S HN 0.738 nan 8.310 nan 0.000 0.467 15 E N -0.693 119.526 120.200 0.031 0.000 2.152 15 E HA -0.035 4.316 4.350 0.001 0.000 0.192 15 E C 1.661 178.171 176.600 -0.150 0.000 0.983 15 E CA 1.135 57.484 56.400 -0.085 0.000 0.818 15 E CB -0.195 29.389 29.700 -0.193 0.000 0.758 15 E HN 0.636 nan 8.360 nan 0.000 0.467 16 F N -0.572 119.327 119.950 -0.086 0.000 2.163 16 F HA -0.113 4.414 4.527 0.001 0.000 0.297 16 F C 0.678 176.200 175.800 -0.464 0.000 1.094 16 F CA 0.751 58.577 58.000 -0.290 0.000 1.290 16 F CB 0.264 39.042 39.000 -0.369 0.000 1.017 16 F HN -0.029 nan 8.300 nan 0.000 0.483 17 Y N 0.454 120.891 120.300 0.228 0.000 2.902 17 Y HA 0.316 4.866 4.550 0.001 0.000 0.353 17 Y C -2.463 173.534 175.900 0.160 0.000 1.116 17 Y CA -3.296 54.914 58.100 0.183 0.000 1.222 17 Y CB -0.613 37.966 38.460 0.198 0.000 1.302 17 Y HN -0.213 nan 8.280 nan 0.000 0.590 18 P HA 0.142 nan 4.420 nan 0.000 0.271 18 P C 1.014 178.407 177.300 0.155 0.000 1.233 18 P CA 0.953 64.137 63.100 0.140 0.000 0.764 18 P CB 0.991 32.734 31.700 0.072 0.000 0.825 19 G N 3.577 112.467 108.800 0.150 0.000 2.176 19 G HA2 -0.301 3.659 3.960 0.001 0.000 0.253 19 G HA3 -0.301 3.659 3.960 0.001 0.000 0.253 19 G C 0.897 175.890 174.900 0.156 0.000 0.979 19 G CA -0.107 45.070 45.100 0.128 0.000 0.641 19 G HN 0.550 nan 8.290 nan 0.000 0.530 20 R N -1.455 119.183 120.500 0.229 0.000 2.531 20 R HA 0.392 4.732 4.340 0.001 0.000 0.316 20 R C -0.358 176.107 176.300 0.275 0.000 0.955 20 R CA -0.104 56.137 56.100 0.236 0.000 1.120 20 R CB 0.806 31.280 30.300 0.290 0.000 1.361 20 R HN 0.327 nan 8.270 nan 0.000 0.534 21 F N 1.559 121.573 119.950 0.106 0.000 2.771 21 F HA 0.366 4.893 4.527 0.001 0.000 0.365 21 F C -1.016 174.807 175.800 0.037 0.000 1.169 21 F CA -0.214 57.826 58.000 0.066 0.000 1.093 21 F CB 1.402 40.459 39.000 0.096 0.000 1.363 21 F HN -0.143 nan 8.300 nan 0.000 0.496 22 Q N 5.335 124.938 119.800 -0.328 0.000 3.021 22 Q HA 0.505 4.846 4.340 0.001 0.000 0.234 22 Q C -2.907 172.878 176.000 -0.359 0.000 0.930 22 Q CA -1.638 53.999 55.803 -0.276 0.000 0.714 22 Q CB -0.009 28.672 28.738 -0.096 0.000 1.325 22 Q HN 0.471 nan 8.270 nan 0.000 0.473 23 P HA 0.321 nan 4.420 nan 0.000 0.265 23 P C 0.941 178.114 177.300 -0.211 0.000 1.193 23 P CA 0.752 63.621 63.100 -0.386 0.000 0.765 23 P CB 0.748 32.199 31.700 -0.414 0.000 0.823 24 D N 1.424 121.734 120.400 -0.150 0.000 2.144 24 D HA -0.126 4.515 4.640 0.001 0.000 0.200 24 D C 0.504 176.754 176.300 -0.083 0.000 0.978 24 D CA 1.067 55.008 54.000 -0.098 0.000 0.833 24 D CB -0.092 40.665 40.800 -0.071 0.000 0.961 24 D HN 0.488 nan 8.370 nan 0.000 0.470 25 D N -0.451 119.898 120.400 -0.086 0.000 2.438 25 D HA 0.209 4.850 4.640 0.001 0.000 0.257 25 D C 0.894 177.144 176.300 -0.083 0.000 1.148 25 D CA -0.589 53.370 54.000 -0.067 0.000 0.902 25 D CB 1.135 41.908 40.800 -0.045 0.000 1.062 25 D HN 0.060 nan 8.370 nan 0.000 0.518 26 L N 4.391 125.561 121.223 -0.087 0.000 2.042 26 L HA -0.117 4.223 4.340 0.001 0.000 0.210 26 L C 2.364 179.188 176.870 -0.077 0.000 1.076 26 L CA 2.546 57.328 54.840 -0.098 0.000 0.749 26 L CB -0.794 41.218 42.059 -0.079 0.000 0.893 26 L HN 0.443 nan 8.230 nan 0.000 0.432 27 K N -0.645 119.724 120.400 -0.052 0.000 2.148 27 K HA 0.059 4.379 4.320 0.001 0.000 0.204 27 K C 2.081 178.667 176.600 -0.024 0.000 1.050 27 K CA 1.201 57.466 56.287 -0.036 0.000 0.942 27 K CB -1.732 30.753 32.500 -0.026 0.000 0.724 27 K HN 0.591 nan 8.250 nan 0.000 0.446 28 G N -0.074 108.712 108.800 -0.024 0.000 2.403 28 G HA2 -0.130 3.830 3.960 0.001 0.000 0.216 28 G HA3 -0.130 3.830 3.960 0.001 0.000 0.216 28 G C 1.927 176.830 174.900 0.005 0.000 1.154 28 G CA 1.423 46.521 45.100 -0.003 0.000 0.784 28 G HN 0.460 nan 8.290 nan 0.000 0.538 29 T N 0.774 115.299 114.554 -0.049 0.000 2.821 29 T HA -0.066 4.284 4.350 0.001 0.000 0.267 29 T C 2.594 177.241 174.700 -0.089 0.000 1.046 29 T CA 1.053 63.093 62.100 -0.099 0.000 1.139 29 T CB -0.127 68.589 68.868 -0.253 0.000 0.871 29 T HN 0.050 nan 8.240 nan 0.000 0.454 30 V N 1.772 121.643 119.914 -0.071 0.000 2.295 30 V HA -0.176 3.944 4.120 0.001 0.000 0.246 30 V C 3.039 179.193 176.094 0.099 0.000 1.049 30 V CA 2.345 64.643 62.300 -0.003 0.000 1.024 30 V CB -1.084 30.727 31.823 -0.020 0.000 0.648 30 V HN 0.604 nan 8.190 nan 0.000 0.447 31 K N 0.040 120.486 120.400 0.077 0.000 2.057 31 K HA -0.073 4.248 4.320 0.001 0.000 0.207 31 K C 2.207 178.925 176.600 0.196 0.000 1.049 31 K CA 1.931 58.289 56.287 0.118 0.000 0.931 31 K CB -1.153 31.390 32.500 0.073 0.000 0.714 31 K HN 0.612 nan 8.250 nan 0.000 0.440 32 A N -0.383 122.555 122.820 0.196 0.000 1.897 32 A HA 0.040 4.361 4.320 0.001 0.000 0.215 32 A C 2.237 180.020 177.584 0.332 0.000 1.181 32 A CA 1.379 53.557 52.037 0.236 0.000 0.620 32 A CB -0.631 18.509 19.000 0.233 0.000 0.821 32 A HN 0.737 nan 8.150 nan 0.000 0.443 33 W N -0.202 121.147 121.300 0.083 0.000 2.374 33 W HA -0.104 4.557 4.660 0.000 0.000 0.288 33 W C 2.242 178.822 176.519 0.102 0.000 1.218 33 W CA 0.962 58.354 57.345 0.077 0.000 1.245 33 W CB -1.006 28.501 29.460 0.078 0.000 1.126 33 W HN 0.660 nan 8.180 nan 0.000 0.545 34 H N 0.618 119.840 119.070 0.253 0.000 2.422 34 H HA -0.131 4.426 4.556 0.001 0.000 0.298 34 H C 1.931 177.331 175.328 0.119 0.000 1.098 34 H CA 1.712 57.856 56.048 0.161 0.000 1.315 34 H CB 0.152 29.984 29.762 0.118 0.000 1.382 34 H HN 0.134 nan 8.280 nan 0.000 0.523 35 R N -0.253 120.262 120.500 0.024 0.000 2.152 35 R HA -0.079 4.261 4.340 0.001 0.000 0.232 35 R C 2.417 178.674 176.300 -0.072 0.000 1.117 35 R CA 1.240 57.303 56.100 -0.061 0.000 0.981 35 R CB 0.198 30.513 30.300 0.025 0.000 0.870 35 R HN 0.176 nan 8.270 nan 0.000 0.451 36 V N 0.323 120.225 119.914 -0.022 0.000 2.492 36 V HA -0.051 4.069 4.120 0.001 0.000 0.241 36 V C 1.900 178.040 176.094 0.075 0.000 1.041 36 V CA 0.965 63.265 62.300 0.001 0.000 1.057 36 V CB -0.108 31.680 31.823 -0.059 0.000 0.711 36 V HN 0.215 nan 8.190 nan 0.000 0.468 37 L N 0.730 122.002 121.223 0.082 0.000 2.465 37 L HA 0.028 4.368 4.340 0.001 0.000 0.224 37 L C 2.441 179.393 176.870 0.137 0.000 1.145 37 L CA 0.861 55.807 54.840 0.178 0.000 0.834 37 L CB -0.634 41.539 42.059 0.190 0.000 0.944 37 L HN 0.343 nan 8.230 nan 0.000 0.451 38 A N -0.163 122.614 122.820 -0.072 0.000 2.225 38 A HA -0.206 4.114 4.320 0.001 0.000 0.215 38 A C 2.216 179.764 177.584 -0.059 0.000 1.164 38 A CA 1.391 53.355 52.037 -0.121 0.000 0.710 38 A CB -0.361 18.413 19.000 -0.376 0.000 0.780 38 A HN 0.515 nan 8.150 nan 0.000 0.473 39 E N -1.864 118.301 120.200 -0.059 0.000 2.400 39 E HA 0.059 4.410 4.350 0.001 0.000 0.195 39 E C -0.508 175.822 176.600 -0.450 0.000 1.012 39 E CA -0.086 56.153 56.400 -0.269 0.000 0.875 39 E CB 0.131 29.596 29.700 -0.391 0.000 0.859 39 E HN 0.672 nan 8.360 nan 0.000 0.498 40 Y N 0.132 120.429 120.300 -0.006 0.000 2.568 40 Y HA 0.498 5.048 4.550 0.001 0.000 0.327 40 Y C 0.566 176.479 175.900 0.022 0.000 1.163 40 Y CA -0.433 57.670 58.100 0.006 0.000 1.219 40 Y CB 0.906 39.367 38.460 0.002 0.000 1.308 40 Y HN -0.130 nan 8.280 nan 0.000 0.503 41 E N 1.250 121.563 120.200 0.189 0.000 2.231 41 E HA 0.373 4.724 4.350 0.001 0.000 0.277 41 E C 0.538 177.209 176.600 0.119 0.000 0.999 41 E CA -0.548 55.924 56.400 0.119 0.000 0.827 41 E CB 1.287 31.036 29.700 0.082 0.000 1.101 41 E HN 0.816 nan 8.360 nan 0.000 0.393 42 L N 2.203 123.484 121.223 0.096 0.000 1.990 42 L HA -0.101 4.239 4.340 0.001 0.000 0.213 42 L C 2.649 179.563 176.870 0.074 0.000 1.072 42 L CA 3.625 58.517 54.840 0.086 0.000 0.755 42 L CB -0.696 41.407 42.059 0.073 0.000 0.889 42 L HN 0.863 nan 8.230 nan 0.000 0.432 43 E N -0.334 119.904 120.200 0.064 0.000 2.110 43 E HA -0.199 4.151 4.350 0.001 0.000 0.193 43 E C 2.114 178.748 176.600 0.056 0.000 0.988 43 E CA 1.980 58.413 56.400 0.055 0.000 0.804 43 E CB -1.496 28.232 29.700 0.046 0.000 0.745 43 E HN 0.762 nan 8.360 nan 0.000 0.458 44 E N 0.502 120.740 120.200 0.063 0.000 2.077 44 E HA 0.042 4.393 4.350 0.001 0.000 0.193 44 E C 1.478 178.103 176.600 0.043 0.000 0.989 44 E CA 1.020 57.455 56.400 0.059 0.000 0.800 44 E CB -0.417 29.330 29.700 0.079 0.000 0.746 44 E HN 0.561 nan 8.360 nan 0.000 0.452 48 N N 1.553 120.267 118.700 0.025 0.000 2.223 48 N HA -0.041 4.700 4.740 0.001 0.000 0.185 48 N C 1.715 177.239 175.510 0.022 0.000 1.016 48 N CA 0.563 53.621 53.050 0.014 0.000 0.863 48 N CB -0.085 38.393 38.487 -0.016 0.000 0.983 48 N HN 0.236 nan 8.380 nan 0.000 0.429 49 L N 0.994 122.226 121.223 0.016 0.000 2.056 49 L HA -0.062 4.279 4.340 0.001 0.000 0.207 49 L C 1.920 178.744 176.870 -0.078 0.000 1.078 49 L CA 1.675 56.514 54.840 -0.002 0.000 0.749 49 L CB -1.109 40.979 42.059 0.048 0.000 0.901 49 L HN 0.050 nan 8.230 nan 0.000 0.433 50 T N -0.380 114.159 114.554 -0.026 0.000 2.708 50 T HA -0.159 4.192 4.350 0.001 0.000 0.266 50 T C 1.474 176.121 174.700 -0.088 0.000 1.037 50 T CA 1.605 63.666 62.100 -0.065 0.000 1.146 50 T CB -0.320 68.598 68.868 0.084 0.000 0.865 50 T HN 0.397 nan 8.240 nan 0.000 0.435 51 D N -0.016 120.372 120.400 -0.020 0.000 2.144 51 D HA -0.081 4.560 4.640 0.001 0.000 0.199 51 D C 1.681 177.963 176.300 -0.030 0.000 0.984 51 D CA 0.899 54.886 54.000 -0.020 0.000 0.834 51 D CB -0.429 40.373 40.800 0.004 0.000 0.955 51 D HN 0.466 nan 8.370 nan 0.000 0.465 52 Y N 1.552 121.781 120.300 -0.117 0.000 2.128 52 Y HA -0.210 4.340 4.550 0.001 0.000 0.284 52 Y C 2.253 178.074 175.900 -0.132 0.000 1.154 52 Y CA 1.947 59.984 58.100 -0.105 0.000 1.149 52 Y CB -0.191 38.216 38.460 -0.089 0.000 0.976 52 Y HN -0.045 nan 8.280 nan 0.000 0.505 53 A N 0.213 122.939 122.820 -0.157 0.000 2.121 53 A HA -0.117 4.203 4.320 0.001 0.000 0.218 53 A C 2.046 179.482 177.584 -0.247 0.000 1.154 53 A CA 1.317 53.168 52.037 -0.310 0.000 0.679 53 A CB -0.491 17.932 19.000 -0.962 0.000 0.795 53 A HN 0.567 nan 8.150 nan 0.000 0.458 54 K N -0.277 120.009 120.400 -0.190 0.000 2.211 54 K HA -0.046 4.274 4.320 0.001 0.000 0.203 54 K C 1.156 177.676 176.600 -0.134 0.000 1.050 54 K CA 1.581 57.793 56.287 -0.124 0.000 0.945 54 K CB -0.150 32.300 32.500 -0.083 0.000 0.732 54 K HN 0.570 nan 8.250 nan 0.000 0.451 55 V N -2.732 117.068 119.914 -0.189 0.000 3.252 55 V HA 0.265 4.385 4.120 0.001 0.000 0.320 55 V C -0.666 175.283 176.094 -0.242 0.000 1.459 55 V CA -0.775 61.415 62.300 -0.184 0.000 1.095 55 V CB -0.302 31.428 31.823 -0.155 0.000 0.997 55 V HN 0.024 nan 8.190 nan 0.000 0.469 56 N N 1.344 119.862 118.700 -0.303 0.000 2.354 56 N HA 0.396 5.136 4.740 0.001 0.000 0.287 56 N C 0.508 175.950 175.510 -0.113 0.000 1.016 56 N CA -0.501 52.360 53.050 -0.315 0.000 0.871 56 N CB 2.240 40.295 38.487 -0.720 0.000 1.299 56 N HN 0.229 nan 8.380 nan 0.000 0.482 57 K N 2.301 122.568 120.400 -0.222 0.000 2.296 57 K HA 0.108 4.428 4.320 0.001 0.000 0.200 57 K C -0.587 175.840 176.600 -0.289 0.000 1.048 57 K CA 0.846 56.964 56.287 -0.282 0.000 0.966 57 K CB 0.223 32.392 32.500 -0.552 0.000 0.754 57 K HN 0.405 nan 8.250 nan 0.000 0.466 58 F N 1.729 121.699 119.950 0.033 0.000 2.458 58 F HA 0.377 4.905 4.527 0.000 0.000 0.330 58 F C -2.050 173.568 175.800 -0.303 0.000 1.082 58 F CA -3.209 54.742 58.000 -0.083 0.000 0.995 58 F CB 1.181 40.174 39.000 -0.013 0.000 1.170 58 F HN -0.103 nan 8.300 nan 0.000 0.478 59 P HA 0.076 nan 4.420 nan 0.000 0.269 59 P C -2.472 174.736 177.300 -0.153 0.000 1.209 59 P CA -0.908 61.798 63.100 -0.656 0.000 0.776 59 P CB -0.167 31.347 31.700 -0.310 0.000 0.876 60 P HA 0.093 nan 4.420 nan 0.000 0.274 60 P C -0.320 176.906 177.300 -0.124 0.000 1.237 60 P CA -0.068 62.774 63.100 -0.430 0.000 0.793 60 P CB 0.391 31.516 31.700 -0.958 0.000 0.977 61 T N -2.490 111.972 114.554 -0.153 0.000 2.881 61 T HA 0.124 4.474 4.350 0.001 0.000 0.278 61 T C 1.244 175.633 174.700 -0.519 0.000 0.982 61 T CA -0.680 61.313 62.100 -0.179 0.000 0.989 61 T CB 0.655 69.428 68.868 -0.159 0.000 1.058 61 T HN 0.148 nan 8.240 nan 0.000 0.529 62 V N 1.281 120.586 119.914 -1.015 0.000 2.594 62 V HA -0.144 3.976 4.120 0.001 0.000 0.253 62 V C 2.668 178.407 176.094 -0.592 0.000 1.069 62 V CA 2.638 64.246 62.300 -1.152 0.000 1.082 62 V CB -1.065 29.894 31.823 -1.440 0.000 0.680 62 V HN 1.107 nan 8.190 nan 0.000 0.469 63 S N -1.416 114.026 115.700 -0.430 0.000 2.481 63 S HA -0.141 4.329 4.470 0.001 0.000 0.231 63 S C 1.550 176.007 174.600 -0.238 0.000 0.996 63 S CA 1.115 59.143 58.200 -0.287 0.000 0.942 63 S CB -0.430 62.651 63.200 -0.198 0.000 0.768 63 S HN 0.698 nan 8.310 nan 0.000 0.520 64 D N 1.440 121.684 120.400 -0.259 0.000 2.312 64 D HA 0.096 4.736 4.640 0.001 0.000 0.211 64 D C 1.315 177.486 176.300 -0.215 0.000 0.964 64 D CA 0.635 54.516 54.000 -0.197 0.000 0.877 64 D CB 0.010 40.645 40.800 -0.275 0.000 0.924 64 D HN 0.459 nan 8.370 nan 0.000 0.515 65 L N 0.449 121.504 121.223 -0.280 0.000 2.628 65 L HA 0.162 4.502 4.340 0.001 0.000 0.229 65 L C 1.824 178.548 176.870 -0.244 0.000 1.137 65 L CA -0.014 54.683 54.840 -0.237 0.000 0.909 65 L CB 0.275 42.194 42.059 -0.233 0.000 1.137 65 L HN -0.090 nan 8.230 nan 0.000 0.470 66 L N 0.167 121.230 121.223 -0.266 0.000 2.529 66 L HA 0.156 4.496 4.340 0.001 0.000 0.223 66 L C 0.974 177.740 176.870 -0.173 0.000 1.113 66 L CA 0.264 54.900 54.840 -0.339 0.000 0.861 66 L CB -0.274 41.553 42.059 -0.387 0.000 1.012 66 L HN 0.214 nan 8.230 nan 0.000 0.461 67 K N 0.000 120.339 120.400 -0.101 0.000 2.780 67 K HA 0.000 4.320 4.320 0.001 0.000 0.191 67 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 67 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543