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 1per_1_L DATA FIRST_RESID 1 DATA SEQUENCE SISSRVKSKR IQLGLNQAEL AQKVGTTQQS IEQLENGKTK RPRFLPELAS DATA SEQUENCE ALGVSVDWLL NGT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.506 174.600 -0.157 0.000 1.055 1 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 1 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 2 I N 4.262 124.747 120.570 -0.142 0.000 2.226 2 I HA -0.137 4.032 4.170 -0.000 0.000 0.245 2 I C 2.150 178.216 176.117 -0.084 0.000 1.100 2 I CA 2.437 63.652 61.300 -0.140 0.000 1.374 2 I CB -0.213 37.719 38.000 -0.114 0.000 1.057 2 I HN 0.840 nan 8.210 nan 0.000 0.413 3 S N 0.382 116.050 115.700 -0.054 0.000 2.368 3 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 3 S C 2.164 176.757 174.600 -0.011 0.000 1.030 3 S CA 1.456 59.644 58.200 -0.020 0.000 0.999 3 S CB -1.027 62.165 63.200 -0.014 0.000 0.844 3 S HN 0.687 nan 8.310 nan 0.000 0.459 4 S N 2.337 118.020 115.700 -0.029 0.000 2.383 4 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 4 S C 2.032 176.633 174.600 0.002 0.000 1.026 4 S CA 0.663 58.856 58.200 -0.013 0.000 0.981 4 S CB -0.489 62.698 63.200 -0.023 0.000 0.818 4 S HN 0.506 nan 8.310 nan 0.000 0.472 5 R N 0.219 120.688 120.500 -0.051 0.000 2.075 5 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 5 R C 2.581 178.944 176.300 0.104 0.000 1.126 5 R CA 1.387 57.460 56.100 -0.045 0.000 0.963 5 R CB -0.821 29.240 30.300 -0.398 0.000 0.858 5 R HN 0.455 nan 8.270 nan 0.000 0.435 6 V N 1.126 121.078 119.914 0.063 0.000 2.270 6 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 6 V C 2.177 178.328 176.094 0.095 0.000 1.043 6 V CA 1.876 64.238 62.300 0.103 0.000 1.014 6 V CB -0.324 31.551 31.823 0.088 0.000 0.645 6 V HN 0.253 nan 8.190 nan 0.000 0.447 7 K N 0.349 120.790 120.400 0.067 0.000 2.074 7 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 7 K C 2.328 178.967 176.600 0.066 0.000 1.048 7 K CA 2.169 58.490 56.287 0.057 0.000 0.926 7 K CB -0.349 32.175 32.500 0.040 0.000 0.713 7 K HN 0.752 nan 8.250 nan 0.000 0.444 8 S N -0.159 115.592 115.700 0.086 0.000 2.414 8 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 8 S C 1.907 176.570 174.600 0.104 0.000 1.022 8 S CA 0.913 59.170 58.200 0.095 0.000 0.958 8 S CB -0.017 63.248 63.200 0.108 0.000 0.797 8 S HN 0.181 nan 8.310 nan 0.000 0.493 9 K N 1.906 122.390 120.400 0.139 0.000 2.103 9 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 9 K C 2.485 179.128 176.600 0.072 0.000 1.052 9 K CA 1.170 57.526 56.287 0.115 0.000 0.945 9 K CB -0.247 32.355 32.500 0.170 0.000 0.722 9 K HN 0.631 nan 8.250 nan 0.000 0.443 10 R N 0.260 120.804 120.500 0.073 0.000 2.073 10 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 10 R C 1.713 178.035 176.300 0.036 0.000 1.120 10 R CA 1.331 57.461 56.100 0.050 0.000 0.967 10 R CB -0.468 29.862 30.300 0.049 0.000 0.862 10 R HN 0.019 nan 8.270 nan 0.000 0.436 11 I N 2.618 123.212 120.570 0.039 0.000 2.248 11 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 11 I C 2.610 178.742 176.117 0.024 0.000 1.107 11 I CA 1.903 63.220 61.300 0.029 0.000 1.373 11 I CB -1.306 36.713 38.000 0.031 0.000 1.055 11 I HN 0.536 nan 8.210 nan 0.000 0.418 12 Q N 0.409 120.225 119.800 0.028 0.000 2.389 12 Q HA -0.040 4.299 4.340 -0.000 0.000 0.204 12 Q C 1.819 177.825 176.000 0.010 0.000 0.944 12 Q CA 0.841 56.655 55.803 0.018 0.000 0.908 12 Q CB -0.204 28.545 28.738 0.019 0.000 1.002 12 Q HN 0.460 nan 8.270 nan 0.000 0.493 13 L N 0.290 121.521 121.223 0.013 0.000 2.558 13 L HA 0.264 4.604 4.340 -0.000 0.000 0.225 13 L C 0.902 177.775 176.870 0.006 0.000 1.128 13 L CA 0.371 55.215 54.840 0.007 0.000 0.868 13 L CB -0.156 41.909 42.059 0.010 0.000 1.006 13 L HN 0.574 nan 8.230 nan 0.000 0.454 14 G N 1.242 110.047 108.800 0.009 0.000 2.246 14 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.273 14 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.273 14 G C -0.038 174.866 174.900 0.006 0.000 1.055 14 G CA 0.049 45.153 45.100 0.007 0.000 0.851 14 G HN 0.246 nan 8.290 nan 0.000 0.500 15 L N -0.378 120.851 121.223 0.009 0.000 2.358 15 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 15 L C 0.601 177.475 176.870 0.007 0.000 1.032 15 L CA -1.231 53.613 54.840 0.006 0.000 0.805 15 L CB 1.189 43.252 42.059 0.007 0.000 1.253 15 L HN 0.395 nan 8.230 nan 0.000 0.452 16 N N -0.442 118.259 118.700 0.002 0.000 2.485 16 N HA 0.180 4.920 4.740 -0.000 0.000 0.280 16 N C 0.149 175.659 175.510 -0.001 0.000 1.205 16 N CA -0.684 52.367 53.050 0.002 0.000 0.959 16 N CB 0.988 39.475 38.487 -0.001 0.000 1.206 16 N HN 0.566 nan 8.380 nan 0.000 0.545 17 Q N -0.164 119.636 119.800 0.000 0.000 2.061 17 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 17 Q C 1.703 177.691 176.000 -0.020 0.000 0.984 17 Q CA 2.499 58.300 55.803 -0.003 0.000 0.846 17 Q CB -0.355 28.385 28.738 0.003 0.000 0.902 17 Q HN 0.814 nan 8.270 nan 0.000 0.421 18 A N 0.598 123.406 122.820 -0.020 0.000 1.969 18 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 18 A C 1.717 179.281 177.584 -0.034 0.000 1.169 18 A CA 1.330 53.349 52.037 -0.030 0.000 0.635 18 A CB -0.298 18.689 19.000 -0.022 0.000 0.810 18 A HN 0.350 nan 8.150 nan 0.000 0.445 19 E N -0.723 119.463 120.200 -0.024 0.000 2.072 19 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 19 E C 1.936 178.518 176.600 -0.029 0.000 0.985 19 E CA 1.112 57.498 56.400 -0.022 0.000 0.801 19 E CB -0.223 29.470 29.700 -0.013 0.000 0.750 19 E HN 0.518 nan 8.360 nan 0.000 0.452 20 L N 1.178 122.385 121.223 -0.027 0.000 1.994 20 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 20 L C 2.256 179.082 176.870 -0.073 0.000 1.071 20 L CA 2.109 56.930 54.840 -0.032 0.000 0.745 20 L CB -0.750 41.303 42.059 -0.010 0.000 0.892 20 L HN 0.040 nan 8.230 nan 0.000 0.431 21 A N -1.156 121.604 122.820 -0.100 0.000 1.997 21 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 21 A C 2.290 179.787 177.584 -0.145 0.000 1.172 21 A CA 1.985 53.920 52.037 -0.170 0.000 0.645 21 A CB -0.662 18.253 19.000 -0.141 0.000 0.813 21 A HN 0.681 nan 8.150 nan 0.000 0.454 22 Q N -0.273 119.474 119.800 -0.089 0.000 2.020 22 Q HA -0.132 4.208 4.340 -0.000 0.000 0.198 22 Q C 1.972 177.937 176.000 -0.059 0.000 0.974 22 Q CA 1.478 57.242 55.803 -0.066 0.000 0.829 22 Q CB -0.200 28.512 28.738 -0.043 0.000 0.894 22 Q HN 0.692 nan 8.270 nan 0.000 0.433 23 K N -0.067 120.304 120.400 -0.049 0.000 2.097 23 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 23 K C 2.031 178.607 176.600 -0.040 0.000 1.049 23 K CA 1.081 57.348 56.287 -0.033 0.000 0.933 23 K CB -0.195 32.294 32.500 -0.018 0.000 0.717 23 K HN 0.080 nan 8.250 nan 0.000 0.442 24 V N 0.529 120.398 119.914 -0.074 0.000 3.217 24 V HA -0.029 4.091 4.120 -0.000 0.000 0.264 24 V C 1.256 177.280 176.094 -0.118 0.000 1.135 24 V CA 1.193 63.437 62.300 -0.094 0.000 1.142 24 V CB -0.600 31.122 31.823 -0.168 0.000 0.754 24 V HN 0.649 nan 8.190 nan 0.000 0.484 25 G N 0.401 109.130 108.800 -0.118 0.000 2.182 25 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 25 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 25 G C 0.232 175.048 174.900 -0.140 0.000 1.042 25 G CA 0.648 45.692 45.100 -0.094 0.000 0.775 25 G HN 0.590 nan 8.290 nan 0.000 0.501 26 T N -1.344 113.066 114.554 -0.239 0.000 2.598 26 T HA 0.824 5.174 4.350 -0.000 0.000 0.254 26 T C 0.837 175.417 174.700 -0.201 0.000 0.889 26 T CA 1.054 62.985 62.100 -0.281 0.000 1.091 26 T CB 1.274 69.752 68.868 -0.649 0.000 1.437 26 T HN 1.074 nan 8.240 nan 0.000 0.542 27 T N -0.377 114.068 114.554 -0.183 0.000 2.952 27 T HA 0.371 4.721 4.350 -0.000 0.000 0.286 27 T C 0.977 175.614 174.700 -0.104 0.000 1.024 27 T CA -0.603 61.434 62.100 -0.106 0.000 1.029 27 T CB 1.500 70.338 68.868 -0.050 0.000 1.094 27 T HN 0.572 nan 8.240 nan 0.000 0.515 28 Q N 0.228 119.991 119.800 -0.061 0.000 2.124 28 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 28 Q C 1.838 177.830 176.000 -0.015 0.000 0.977 28 Q CA 1.797 57.577 55.803 -0.039 0.000 0.850 28 Q CB -0.262 28.462 28.738 -0.024 0.000 0.901 28 Q HN 0.830 nan 8.270 nan 0.000 0.429 29 Q N -0.266 119.530 119.800 -0.006 0.000 2.291 29 Q HA -0.011 4.329 4.340 -0.000 0.000 0.205 29 Q C 2.018 178.043 176.000 0.042 0.000 0.970 29 Q CA 1.474 57.286 55.803 0.016 0.000 0.876 29 Q CB 0.146 28.893 28.738 0.015 0.000 0.935 29 Q HN 0.238 nan 8.270 nan 0.000 0.455 30 S N -0.429 115.297 115.700 0.043 0.000 2.406 30 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 30 S C 1.595 176.312 174.600 0.196 0.000 1.030 30 S CA 0.347 58.632 58.200 0.143 0.000 0.958 30 S CB 0.081 63.380 63.200 0.164 0.000 0.811 30 S HN 0.273 nan 8.310 nan 0.000 0.489 31 I N 2.175 122.789 120.570 0.072 0.000 2.179 31 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 31 I C 2.660 178.831 176.117 0.090 0.000 1.088 31 I CA 1.350 62.703 61.300 0.088 0.000 1.357 31 I CB -1.331 36.671 38.000 0.003 0.000 1.051 31 I HN 0.391 nan 8.210 nan 0.000 0.409 32 E N 1.305 121.538 120.200 0.056 0.000 2.038 32 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 32 E C 2.090 178.722 176.600 0.052 0.000 1.000 32 E CA 1.709 58.136 56.400 0.045 0.000 0.803 32 E CB -0.089 29.628 29.700 0.029 0.000 0.750 32 E HN 0.558 nan 8.360 nan 0.000 0.448 33 Q N 0.150 119.988 119.800 0.063 0.000 2.112 33 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 33 Q C 2.326 178.357 176.000 0.053 0.000 0.987 33 Q CA 1.661 57.497 55.803 0.055 0.000 0.858 33 Q CB -0.239 28.535 28.738 0.060 0.000 0.905 33 Q HN 0.225 nan 8.270 nan 0.000 0.420 34 L N 1.252 122.527 121.223 0.087 0.000 1.976 34 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 34 L C 1.858 178.755 176.870 0.045 0.000 1.071 34 L CA 1.913 56.793 54.840 0.068 0.000 0.746 34 L CB -0.570 41.571 42.059 0.136 0.000 0.890 34 L HN 0.172 nan 8.230 nan 0.000 0.432 35 E N -0.582 119.652 120.200 0.057 0.000 2.267 35 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 35 E C 0.584 177.198 176.600 0.023 0.000 0.998 35 E CA 1.003 57.426 56.400 0.039 0.000 0.830 35 E CB -0.150 29.576 29.700 0.043 0.000 0.751 35 E HN 0.529 nan 8.360 nan 0.000 0.491 36 N N -0.613 118.100 118.700 0.022 0.000 2.273 36 N HA 0.083 4.823 4.740 -0.000 0.000 0.231 36 N C 0.500 176.013 175.510 0.006 0.000 1.134 36 N CA 0.641 53.698 53.050 0.013 0.000 0.856 36 N CB 1.241 39.737 38.487 0.015 0.000 1.068 36 N HN 0.204 nan 8.380 nan 0.000 0.510 37 G N 1.034 109.834 108.800 0.000 0.000 2.155 37 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.257 37 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.257 37 G C 0.906 175.801 174.900 -0.008 0.000 0.983 37 G CA 0.649 45.744 45.100 -0.008 0.000 0.676 37 G HN 0.434 nan 8.290 nan 0.000 0.528 38 K N -0.223 120.176 120.400 -0.001 0.000 2.426 38 K HA 0.226 4.546 4.320 -0.000 0.000 0.193 38 K C 0.386 176.981 176.600 -0.007 0.000 1.028 38 K CA 0.951 57.238 56.287 -0.000 0.000 1.047 38 K CB 0.467 32.972 32.500 0.009 0.000 0.821 38 K HN 0.339 nan 8.250 nan 0.000 0.513 39 T N 0.707 115.251 114.554 -0.017 0.000 2.971 39 T HA 0.176 4.526 4.350 -0.000 0.000 0.304 39 T C 0.275 174.942 174.700 -0.056 0.000 1.038 39 T CA -0.950 61.127 62.100 -0.038 0.000 1.007 39 T CB 2.042 70.883 68.868 -0.045 0.000 1.055 39 T HN 0.059 nan 8.240 nan 0.000 0.451 40 K N 1.896 122.257 120.400 -0.065 0.000 2.262 40 K HA 0.300 4.620 4.320 -0.000 0.000 0.200 40 K C 0.478 177.021 176.600 -0.096 0.000 1.058 40 K CA -0.035 56.210 56.287 -0.070 0.000 0.974 40 K CB 0.735 33.201 32.500 -0.056 0.000 0.910 40 K HN 0.235 nan 8.250 nan 0.000 0.484 41 R N 2.372 122.807 120.500 -0.109 0.000 2.472 41 R HA 0.320 4.659 4.340 -0.000 0.000 0.294 41 R C -2.711 173.471 176.300 -0.196 0.000 1.243 41 R CA -1.669 54.348 56.100 -0.139 0.000 1.023 41 R CB 1.675 31.914 30.300 -0.101 0.000 1.157 41 R HN 0.172 nan 8.270 nan 0.000 0.530 42 P HA 0.201 nan 4.420 nan 0.000 0.277 42 P C -0.007 177.021 177.300 -0.454 0.000 1.240 42 P CA -0.533 62.237 63.100 -0.550 0.000 0.798 42 P CB 1.142 32.093 31.700 -1.249 0.000 0.979 43 R N 0.710 121.024 120.500 -0.310 0.000 2.148 43 R HA -0.049 4.291 4.340 -0.000 0.000 0.227 43 R C 1.443 177.710 176.300 -0.056 0.000 1.103 43 R CA 1.246 57.276 56.100 -0.117 0.000 0.983 43 R CB -0.571 29.727 30.300 -0.003 0.000 0.874 43 R HN 0.580 nan 8.270 nan 0.000 0.451 44 F N -1.437 118.518 119.950 0.007 0.000 2.693 44 F HA 0.157 4.684 4.527 -0.000 0.000 0.303 44 F C 1.347 177.155 175.800 0.014 0.000 1.143 44 F CA -0.455 57.551 58.000 0.010 0.000 1.389 44 F CB -0.252 38.754 39.000 0.010 0.000 1.060 44 F HN -0.147 nan 8.300 nan 0.000 0.535 45 L N 2.432 123.575 121.223 -0.134 0.000 2.043 45 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 45 L C -0.563 176.336 176.870 0.048 0.000 1.075 45 L CA 2.016 56.816 54.840 -0.068 0.000 0.752 45 L CB -1.786 40.206 42.059 -0.111 0.000 0.891 45 L HN 0.063 nan 8.230 nan 0.000 0.432 46 P HA -0.087 nan 4.420 nan 0.000 0.217 46 P C 1.345 178.697 177.300 0.086 0.000 1.154 46 P CA 1.118 64.256 63.100 0.064 0.000 0.841 46 P CB 0.116 31.844 31.700 0.047 0.000 0.788 47 E N -0.363 119.906 120.200 0.115 0.000 2.106 47 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 47 E C 2.012 178.685 176.600 0.122 0.000 0.984 47 E CA 0.522 56.987 56.400 0.108 0.000 0.806 47 E CB -1.040 28.727 29.700 0.111 0.000 0.750 47 E HN 0.143 nan 8.360 nan 0.000 0.458 48 L N 0.126 121.466 121.223 0.196 0.000 2.017 48 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 48 L C 2.146 179.101 176.870 0.141 0.000 1.073 48 L CA 1.601 56.565 54.840 0.207 0.000 0.745 48 L CB -0.301 41.969 42.059 0.352 0.000 0.894 48 L HN 0.219 nan 8.230 nan 0.000 0.432 49 A N -1.140 121.756 122.820 0.128 0.000 1.972 49 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 49 A C 2.450 180.085 177.584 0.084 0.000 1.169 49 A CA 1.790 53.896 52.037 0.115 0.000 0.635 49 A CB -0.730 18.337 19.000 0.110 0.000 0.810 49 A HN 0.550 nan 8.150 nan 0.000 0.446 50 S N -0.439 115.304 115.700 0.072 0.000 2.402 50 S HA 0.065 4.535 4.470 -0.000 0.000 0.229 50 S C 1.841 176.466 174.600 0.041 0.000 1.021 50 S CA 1.216 59.445 58.200 0.050 0.000 0.974 50 S CB -0.330 62.897 63.200 0.045 0.000 0.800 50 S HN 0.781 nan 8.310 nan 0.000 0.484 51 A N 0.069 122.920 122.820 0.051 0.000 2.251 51 A HA 0.444 4.764 4.320 -0.000 0.000 0.209 51 A C 1.373 178.981 177.584 0.040 0.000 1.187 51 A CA 0.161 52.221 52.037 0.038 0.000 0.823 51 A CB -0.194 18.826 19.000 0.032 0.000 0.846 51 A HN 0.562 nan 8.150 nan 0.000 0.486 52 L N -1.705 119.549 121.223 0.052 0.000 3.016 52 L HA 0.288 4.628 4.340 -0.000 0.000 0.267 52 L C 1.319 178.198 176.870 0.017 0.000 1.182 52 L CA 0.300 55.169 54.840 0.049 0.000 0.997 52 L CB 0.377 42.493 42.059 0.096 0.000 1.354 52 L HN 0.427 nan 8.230 nan 0.000 0.569 53 G N 1.781 110.587 108.800 0.010 0.000 2.305 53 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.287 53 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.287 53 G C 0.091 174.967 174.900 -0.040 0.000 1.036 53 G CA 0.648 45.738 45.100 -0.018 0.000 0.887 53 G HN 0.320 nan 8.290 nan 0.000 0.505 54 V N -3.784 116.135 119.914 0.007 0.000 3.145 54 V HA 0.993 5.113 4.120 -0.000 0.000 0.311 54 V C 0.325 176.467 176.094 0.081 0.000 1.238 54 V CA -0.180 62.132 62.300 0.020 0.000 1.066 54 V CB 1.733 33.608 31.823 0.087 0.000 1.144 54 V HN 1.495 nan 8.190 nan 0.000 0.465 55 S N -0.881 114.905 115.700 0.144 0.000 2.501 55 S HA 0.504 4.973 4.470 -0.000 0.000 0.301 55 S C 0.680 175.376 174.600 0.161 0.000 1.096 55 S CA -0.046 58.234 58.200 0.133 0.000 1.063 55 S CB 1.421 64.689 63.200 0.115 0.000 1.042 55 S HN 1.112 nan 8.310 nan 0.000 0.494 56 V N 2.585 122.560 119.914 0.101 0.000 2.439 56 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 56 V C 2.311 178.446 176.094 0.068 0.000 1.074 56 V CA 2.524 64.868 62.300 0.073 0.000 1.076 56 V CB -1.183 30.664 31.823 0.040 0.000 0.664 56 V HN 1.011 nan 8.190 nan 0.000 0.461 57 D N -1.380 119.072 120.400 0.087 0.000 2.117 57 D HA -0.233 4.407 4.640 -0.000 0.000 0.197 57 D C 1.797 178.157 176.300 0.100 0.000 0.987 57 D CA 1.376 55.423 54.000 0.078 0.000 0.829 57 D CB -0.203 40.644 40.800 0.078 0.000 0.961 57 D HN 0.610 nan 8.370 nan 0.000 0.460 58 W N 0.467 121.767 121.300 0.000 0.000 2.467 58 W HA 0.049 4.709 4.660 -0.000 0.000 0.275 58 W C 1.677 178.196 176.519 0.001 0.000 1.239 58 W CA 0.734 58.080 57.345 0.002 0.000 1.266 58 W CB -0.161 29.302 29.460 0.004 0.000 1.112 58 W HN 0.003 nan 8.180 nan 0.000 0.576 59 L N -0.279 120.930 121.223 -0.024 0.000 2.044 59 L HA -0.203 4.137 4.340 -0.000 0.000 0.205 59 L C 2.451 179.192 176.870 -0.215 0.000 1.075 59 L CA 1.108 55.853 54.840 -0.157 0.000 0.747 59 L CB -0.732 41.335 42.059 0.014 0.000 0.903 59 L HN -0.003 nan 8.230 nan 0.000 0.435 60 L N -0.376 120.770 121.223 -0.128 0.000 2.044 60 L HA -0.151 4.188 4.340 -0.000 0.000 0.205 60 L C 0.913 177.699 176.870 -0.141 0.000 1.075 60 L CA 1.572 56.344 54.840 -0.114 0.000 0.747 60 L CB -0.314 41.705 42.059 -0.066 0.000 0.903 60 L HN 0.460 nan 8.230 nan 0.000 0.435 61 N N -1.431 117.180 118.700 -0.149 0.000 2.194 61 N HA 0.176 4.916 4.740 -0.000 0.000 0.231 61 N C 0.649 176.038 175.510 -0.202 0.000 1.247 61 N CA 0.383 53.348 53.050 -0.142 0.000 0.884 61 N CB 0.938 39.381 38.487 -0.073 0.000 1.146 61 N HN 0.133 nan 8.380 nan 0.000 0.516 62 G N 1.260 109.821 108.800 -0.399 0.000 2.396 62 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.288 62 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.288 62 G C 0.167 174.982 174.900 -0.141 0.000 0.926 62 G CA 1.211 45.889 45.100 -0.704 0.000 1.211 62 G HN 0.527 nan 8.290 nan 0.000 0.496 63 T N 0.000 114.602 114.554 0.080 0.000 3.816 63 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 63 T CA 0.000 62.199 62.100 0.165 0.000 1.349 63 T CB 0.000 68.907 68.868 0.066 0.000 0.612 63 T HN 0.000 nan 8.240 nan 0.000 0.658