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 1vjq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTIFVIVPTN EEQVAFLEAL AKQDELNFDW QNPPTEPGQP VVILIPSDXV DATA SEQUENCE EWFLEXLKAK GIPFTVYVEE GGS 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 K HA 0.000 nan 4.320 nan 0.000 0.000 1 K C 0.000 176.535 176.600 -0.108 0.000 0.000 1 K CA 0.000 56.220 56.287 -0.111 0.000 0.000 1 K CB 0.000 32.427 32.500 -0.121 0.000 0.000 2 T N 1.624 116.097 114.554 -0.136 0.000 2.893 2 T HA 0.659 5.009 4.350 0.000 0.000 0.293 2 T C -0.458 174.172 174.700 -0.116 0.000 1.027 2 T CA -0.466 61.559 62.100 -0.125 0.000 0.988 2 T CB 2.074 70.859 68.868 -0.139 0.000 1.043 2 T HN -0.007 nan 8.240 nan 0.000 0.461 3 I N 2.265 122.779 120.570 -0.092 0.000 2.460 3 I HA 0.520 4.690 4.170 0.000 0.000 0.298 3 I C -1.062 175.032 176.117 -0.038 0.000 0.989 3 I CA -0.756 60.520 61.300 -0.040 0.000 1.173 3 I CB 1.309 39.282 38.000 -0.045 0.000 1.338 3 I HN 0.490 nan 8.210 nan 0.000 0.456 4 F N 4.846 124.781 119.950 -0.024 0.000 2.467 4 F HA 0.437 4.964 4.527 -0.000 0.000 0.336 4 F C -0.106 175.767 175.800 0.122 0.000 1.123 4 F CA -0.770 57.297 58.000 0.112 0.000 0.964 4 F CB 1.785 40.833 39.000 0.080 0.000 1.136 4 F HN -0.036 nan 8.300 nan 0.000 0.447 5 V N 5.889 126.015 119.914 0.353 0.000 2.318 5 V HA 0.357 4.477 4.120 0.000 0.000 0.271 5 V C 0.071 176.380 176.094 0.358 0.000 1.030 5 V CA -0.485 61.972 62.300 0.263 0.000 0.844 5 V CB 0.544 32.468 31.823 0.167 0.000 1.015 5 V HN 0.502 nan 8.190 nan 0.000 0.460 6 I N 5.360 126.135 120.570 0.343 0.000 2.412 6 I HA 0.538 4.708 4.170 0.000 0.000 0.296 6 I C -0.244 176.033 176.117 0.267 0.000 0.987 6 I CA -0.807 60.712 61.300 0.366 0.000 1.180 6 I CB 1.998 40.222 38.000 0.374 0.000 1.340 6 I HN 0.406 nan 8.210 nan 0.000 0.455 7 V N 7.782 127.839 119.914 0.238 0.000 2.340 7 V HA 0.525 4.645 4.120 0.000 0.000 0.277 7 V C -2.513 173.671 176.094 0.151 0.000 1.017 7 V CA -1.943 60.459 62.300 0.169 0.000 0.820 7 V CB 1.502 33.403 31.823 0.130 0.000 1.028 7 V HN 0.518 nan 8.190 nan 0.000 0.436 8 P HA 0.250 nan 4.420 nan 0.000 0.271 8 P C 0.544 177.897 177.300 0.087 0.000 1.216 8 P CA 0.284 63.456 63.100 0.120 0.000 0.776 8 P CB 1.359 33.131 31.700 0.121 0.000 0.881 9 T N -1.402 113.195 114.554 0.072 0.000 3.010 9 T HA 0.136 4.486 4.350 0.000 0.000 0.257 9 T C 0.527 175.252 174.700 0.042 0.000 1.020 9 T CA -0.238 61.894 62.100 0.053 0.000 0.938 9 T CB -0.392 68.504 68.868 0.047 0.000 1.049 9 T HN 0.630 nan 8.240 nan 0.000 0.522 10 N N -0.480 118.246 118.700 0.044 0.000 2.972 10 N HA 0.256 4.996 4.740 0.000 0.000 0.262 10 N C -0.217 175.317 175.510 0.040 0.000 1.478 10 N CA -0.781 52.290 53.050 0.035 0.000 0.841 10 N CB 1.189 39.692 38.487 0.026 0.000 1.512 10 N HN -0.253 nan 8.380 nan 0.000 0.548 11 E N 0.494 120.714 120.200 0.032 0.000 2.216 11 E HA -0.085 4.265 4.350 0.000 0.000 0.192 11 E C 0.903 177.527 176.600 0.041 0.000 0.988 11 E CA 1.186 57.606 56.400 0.033 0.000 0.834 11 E CB -0.013 29.701 29.700 0.023 0.000 0.772 11 E HN 0.567 nan 8.360 nan 0.000 0.479 12 E N 1.077 121.301 120.200 0.040 0.000 2.077 12 E HA -0.160 4.190 4.350 0.000 0.000 0.193 12 E C 2.061 178.712 176.600 0.084 0.000 0.989 12 E CA 1.019 57.448 56.400 0.048 0.000 0.800 12 E CB -0.157 29.559 29.700 0.027 0.000 0.746 12 E HN 0.289 nan 8.360 nan 0.000 0.452 13 Q N 0.085 119.934 119.800 0.080 0.000 2.123 13 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 13 Q C 2.288 178.386 176.000 0.163 0.000 0.966 13 Q CA 0.998 56.878 55.803 0.128 0.000 0.845 13 Q CB 0.060 28.854 28.738 0.093 0.000 0.907 13 Q HN 0.151 nan 8.270 nan 0.000 0.439 14 V N 1.213 121.187 119.914 0.101 0.000 2.287 14 V HA -0.307 3.814 4.120 0.000 0.000 0.248 14 V C 2.312 178.432 176.094 0.044 0.000 1.053 14 V CA 1.977 64.319 62.300 0.069 0.000 1.027 14 V CB -0.965 30.883 31.823 0.043 0.000 0.646 14 V HN 0.401 nan 8.190 nan 0.000 0.447 15 A N -0.483 122.369 122.820 0.053 0.000 1.902 15 A HA -0.254 4.066 4.320 0.000 0.000 0.217 15 A C 2.116 179.726 177.584 0.042 0.000 1.181 15 A CA 2.090 54.145 52.037 0.030 0.000 0.623 15 A CB -0.746 18.278 19.000 0.040 0.000 0.818 15 A HN 0.549 nan 8.150 nan 0.000 0.443 16 F N 0.732 120.665 119.950 -0.028 0.000 2.095 16 F HA -0.180 4.347 4.527 0.000 0.000 0.298 16 F C 1.871 177.646 175.800 -0.042 0.000 1.104 16 F CA 1.970 59.954 58.000 -0.027 0.000 1.232 16 F CB -0.354 38.640 39.000 -0.011 0.000 0.987 16 F HN 0.145 nan 8.300 nan 0.000 0.475 17 L N 0.061 121.232 121.223 -0.087 0.000 2.083 17 L HA -0.187 4.153 4.340 0.000 0.000 0.209 17 L C 2.381 179.000 176.870 -0.418 0.000 1.083 17 L CA 1.554 56.256 54.840 -0.230 0.000 0.752 17 L CB -0.842 41.223 42.059 0.009 0.000 0.899 17 L HN 0.192 nan 8.230 nan 0.000 0.433 18 E N 0.289 120.322 120.200 -0.278 0.000 2.085 18 E HA -0.245 4.105 4.350 0.000 0.000 0.194 18 E C 2.334 178.746 176.600 -0.314 0.000 0.994 18 E CA 1.210 57.436 56.400 -0.290 0.000 0.801 18 E CB -0.180 29.422 29.700 -0.162 0.000 0.743 18 E HN 0.521 nan 8.360 nan 0.000 0.453 19 A N 1.143 123.792 122.820 -0.284 0.000 1.902 19 A HA -0.169 4.151 4.320 0.000 0.000 0.217 19 A C 2.187 179.597 177.584 -0.291 0.000 1.181 19 A CA 1.077 52.962 52.037 -0.253 0.000 0.623 19 A CB -0.619 18.251 19.000 -0.216 0.000 0.818 19 A HN 0.121 nan 8.150 nan 0.000 0.443 20 L N -0.783 120.200 121.223 -0.400 0.000 1.994 20 L HA -0.194 4.146 4.340 0.000 0.000 0.208 20 L C 3.064 179.773 176.870 -0.269 0.000 1.071 20 L CA 1.229 55.917 54.840 -0.253 0.000 0.745 20 L CB -0.753 41.233 42.059 -0.121 0.000 0.892 20 L HN 0.414 nan 8.230 nan 0.000 0.431 21 A N -0.123 122.257 122.820 -0.734 0.000 2.076 21 A HA -0.245 4.075 4.320 0.000 0.000 0.220 21 A C 2.330 179.659 177.584 -0.425 0.000 1.160 21 A CA 1.749 53.140 52.037 -1.076 0.000 0.653 21 A CB -0.472 17.691 19.000 -1.396 0.000 0.801 21 A HN 0.323 nan 8.150 nan 0.000 0.455 22 K N -0.477 119.749 120.400 -0.290 0.000 2.283 22 K HA -0.067 4.253 4.320 0.000 0.000 0.202 22 K C -0.028 176.521 176.600 -0.084 0.000 1.048 22 K CA 0.566 56.757 56.287 -0.159 0.000 0.948 22 K CB 0.039 32.453 32.500 -0.143 0.000 0.742 22 K HN 0.428 nan 8.250 nan 0.000 0.458 23 Q N 1.434 121.197 119.800 -0.061 0.000 2.314 23 Q HA 0.042 4.382 4.340 0.000 0.000 0.257 23 Q C -1.139 174.891 176.000 0.050 0.000 0.975 23 Q CA -0.039 55.757 55.803 -0.011 0.000 0.933 23 Q CB 1.364 30.092 28.738 -0.017 0.000 1.195 23 Q HN 0.076 nan 8.270 nan 0.000 0.426 24 D N 2.527 122.954 120.400 0.045 0.000 2.470 24 D HA 0.016 4.656 4.640 0.000 0.000 0.226 24 D C -0.595 175.756 176.300 0.085 0.000 1.196 24 D CA 0.021 54.069 54.000 0.080 0.000 0.979 24 D CB 0.279 41.110 40.800 0.053 0.000 1.059 24 D HN 0.366 nan 8.370 nan 0.000 0.515 25 E N 3.794 124.070 120.200 0.127 0.000 2.151 25 E HA 0.234 4.584 4.350 0.000 0.000 0.275 25 E C -0.618 176.105 176.600 0.204 0.000 0.936 25 E CA -1.106 55.365 56.400 0.118 0.000 0.777 25 E CB 0.875 30.578 29.700 0.005 0.000 1.108 25 E HN 0.376 nan 8.360 nan 0.000 0.401 26 L N 5.370 126.692 121.223 0.166 0.000 2.578 26 L HA -0.061 4.279 4.340 0.000 0.000 0.279 26 L C 0.092 177.077 176.870 0.191 0.000 1.227 26 L CA 1.411 56.339 54.840 0.147 0.000 0.900 26 L CB -0.494 41.628 42.059 0.105 0.000 1.144 26 L HN 0.959 nan 8.230 nan 0.000 0.496 27 N N 1.340 120.093 118.700 0.089 0.000 2.900 27 N HA -0.297 4.443 4.740 0.000 0.000 0.240 27 N C -0.669 174.732 175.510 -0.181 0.000 0.953 27 N CA 1.113 54.144 53.050 -0.033 0.000 0.950 27 N CB -1.420 37.027 38.487 -0.067 0.000 1.102 27 N HN 0.365 nan 8.380 nan 0.000 0.593 28 F N 1.854 121.735 119.950 -0.115 0.000 2.405 28 F HA 0.227 4.754 4.527 0.000 0.000 0.358 28 F C 0.548 176.190 175.800 -0.263 0.000 1.151 28 F CA -0.488 57.358 58.000 -0.256 0.000 1.161 28 F CB 0.550 39.442 39.000 -0.181 0.000 1.245 28 F HN -0.056 nan 8.300 nan 0.000 0.545 29 D N 4.189 124.426 120.400 -0.272 0.000 2.477 29 D HA 0.085 4.725 4.640 0.000 0.000 0.239 29 D C -1.034 175.170 176.300 -0.159 0.000 1.102 29 D CA -0.395 53.523 54.000 -0.137 0.000 0.901 29 D CB 0.523 41.243 40.800 -0.134 0.000 1.026 29 D HN 0.367 nan 8.370 nan 0.000 0.515 30 W N 2.611 123.926 121.300 0.026 0.000 2.345 30 W HA 0.170 4.829 4.660 -0.000 0.000 0.308 30 W C 1.570 178.098 176.519 0.015 0.000 1.273 30 W CA -0.573 56.788 57.345 0.027 0.000 1.243 30 W CB 0.993 30.475 29.460 0.037 0.000 1.260 30 W HN 0.214 nan 8.180 nan 0.000 0.509 31 Q N 2.026 121.947 119.800 0.202 0.000 2.297 31 Q HA -0.000 4.340 4.340 0.000 0.000 0.203 31 Q C 0.183 176.254 176.000 0.119 0.000 0.931 31 Q CA 0.849 56.720 55.803 0.114 0.000 0.885 31 Q CB -0.044 28.725 28.738 0.052 0.000 0.991 31 Q HN 0.601 nan 8.270 nan 0.000 0.498 32 N N 0.302 119.096 118.700 0.158 0.000 2.242 32 N HA 0.374 5.114 4.740 0.000 0.000 0.292 32 N C -2.994 172.598 175.510 0.138 0.000 1.125 32 N CA -1.923 51.199 53.050 0.119 0.000 0.783 32 N CB 1.622 40.160 38.487 0.084 0.000 1.558 32 N HN -0.252 nan 8.380 nan 0.000 0.472 33 P HA 0.386 nan 4.420 nan 0.000 0.277 33 P C -2.655 174.650 177.300 0.008 0.000 1.240 33 P CA -0.968 62.130 63.100 -0.005 0.000 0.798 33 P CB -0.285 31.394 31.700 -0.035 0.000 0.979 34 P HA 0.048 nan 4.420 nan 0.000 0.267 34 P C 0.641 177.937 177.300 -0.008 0.000 1.200 34 P CA 0.293 63.389 63.100 -0.006 0.000 0.772 34 P CB 0.258 31.933 31.700 -0.042 0.000 0.855 35 T N -0.926 113.636 114.554 0.014 0.000 3.429 35 T HA 0.304 4.654 4.350 0.000 0.000 0.212 35 T C -0.135 174.574 174.700 0.015 0.000 0.980 35 T CA -0.159 61.947 62.100 0.011 0.000 1.201 35 T CB 0.015 68.894 68.868 0.018 0.000 1.289 35 T HN 0.353 nan 8.240 nan 0.000 0.346 36 E N 1.262 121.478 120.200 0.026 0.000 2.416 36 E HA 0.558 4.908 4.350 0.000 0.000 0.273 36 E C -3.100 173.523 176.600 0.039 0.000 0.935 36 E CA -2.714 53.703 56.400 0.027 0.000 0.784 36 E CB 2.182 31.896 29.700 0.023 0.000 1.301 36 E HN 0.146 nan 8.360 nan 0.000 0.454 37 P HA -0.042 nan 4.420 nan 0.000 0.263 37 P C 0.627 177.954 177.300 0.045 0.000 1.175 37 P CA 1.406 64.533 63.100 0.044 0.000 0.761 37 P CB 0.289 32.011 31.700 0.036 0.000 0.794 38 G N 0.931 109.763 108.800 0.054 0.000 2.205 38 G HA2 -0.205 3.755 3.960 0.000 0.000 0.261 38 G HA3 -0.205 3.755 3.960 0.000 0.000 0.261 38 G C -0.028 174.905 174.900 0.057 0.000 0.980 38 G CA -0.257 44.874 45.100 0.052 0.000 0.632 38 G HN 0.556 nan 8.290 nan 0.000 0.533 39 Q N 0.848 120.685 119.800 0.061 0.000 2.290 39 Q HA 0.457 4.797 4.340 0.000 0.000 0.259 39 Q C -2.467 173.583 176.000 0.083 0.000 0.941 39 Q CA -1.888 53.952 55.803 0.062 0.000 0.912 39 Q CB 1.668 30.437 28.738 0.052 0.000 1.244 39 Q HN 0.224 nan 8.270 nan 0.000 0.441 40 P HA 0.056 nan 4.420 nan 0.000 0.268 40 P C -0.774 176.601 177.300 0.125 0.000 1.205 40 P CA -0.047 63.118 63.100 0.109 0.000 0.771 40 P CB 0.632 32.383 31.700 0.085 0.000 0.858 41 V N 3.843 123.861 119.914 0.175 0.000 2.487 41 V HA 0.343 4.463 4.120 0.000 0.000 0.298 41 V C -0.037 176.199 176.094 0.237 0.000 1.028 41 V CA -0.657 61.777 62.300 0.223 0.000 0.860 41 V CB 2.159 34.159 31.823 0.297 0.000 0.991 41 V HN 0.199 nan 8.190 nan 0.000 0.427 42 V N 6.069 126.103 119.914 0.200 0.000 2.459 42 V HA 0.583 4.703 4.120 0.000 0.000 0.295 42 V C -0.299 175.848 176.094 0.088 0.000 1.029 42 V CA -0.503 61.870 62.300 0.123 0.000 0.874 42 V CB 1.905 33.754 31.823 0.043 0.000 0.985 42 V HN 0.776 nan 8.190 nan 0.000 0.438 43 I N 4.820 125.370 120.570 -0.034 0.000 2.647 43 I HA 0.548 4.718 4.170 0.000 0.000 0.295 43 I C -1.383 174.587 176.117 -0.245 0.000 1.078 43 I CA -0.866 60.265 61.300 -0.282 0.000 1.048 43 I CB 2.204 39.735 38.000 -0.781 0.000 1.239 43 I HN 0.505 nan 8.210 nan 0.000 0.421 44 L N 7.893 128.942 121.223 -0.291 0.000 2.296 44 L HA 0.601 4.941 4.340 0.000 0.000 0.286 44 L C -0.497 176.113 176.870 -0.433 0.000 1.023 44 L CA -0.557 54.124 54.840 -0.266 0.000 0.812 44 L CB 1.621 43.569 42.059 -0.184 0.000 1.223 44 L HN 0.495 nan 8.230 nan 0.000 0.421 45 I N 1.145 121.425 120.570 -0.483 0.000 3.042 45 I HA 0.669 4.839 4.170 0.000 0.000 0.310 45 I C -2.691 173.117 176.117 -0.515 0.000 1.117 45 I CA -2.892 57.954 61.300 -0.757 0.000 1.003 45 I CB 2.378 39.663 38.000 -1.192 0.000 1.228 45 I HN 0.269 nan 8.210 nan 0.000 0.443 46 P HA 0.160 nan 4.420 nan 0.000 0.265 46 P C 0.182 177.335 177.300 -0.245 0.000 1.193 46 P CA 0.088 63.011 63.100 -0.296 0.000 0.765 46 P CB 0.932 32.495 31.700 -0.230 0.000 0.823 47 S N 0.731 116.339 115.700 -0.154 0.000 2.419 47 S HA -0.104 4.366 4.470 0.000 0.000 0.233 47 S C 0.837 175.388 174.600 -0.081 0.000 1.016 47 S CA 1.065 59.197 58.200 -0.114 0.000 0.974 47 S CB -0.756 62.395 63.200 -0.081 0.000 0.786 47 S HN 0.682 nan 8.310 nan 0.000 0.492 51 E N 1.064 121.271 120.200 0.013 0.000 2.051 51 E HA -0.171 4.179 4.350 0.000 0.000 0.192 51 E C 2.065 178.752 176.600 0.145 0.000 0.991 51 E CA 2.379 58.839 56.400 0.100 0.000 0.799 51 E CB -0.216 29.559 29.700 0.125 0.000 0.748 51 E HN 0.832 nan 8.360 nan 0.000 0.449 52 W N -0.813 120.570 121.300 0.138 0.000 2.436 52 W HA -0.076 4.584 4.660 0.000 0.000 0.284 52 W C 1.803 178.379 176.519 0.095 0.000 1.225 52 W CA 0.097 57.507 57.345 0.108 0.000 1.271 52 W CB -1.215 28.306 29.460 0.102 0.000 1.114 52 W HN -0.043 nan 8.180 nan 0.000 0.559 53 F N 3.108 122.731 119.950 -0.544 0.000 2.146 53 F HA -0.155 4.372 4.527 0.000 0.000 0.298 53 F C 2.508 178.042 175.800 -0.443 0.000 1.096 53 F CA 2.437 60.051 58.000 -0.644 0.000 1.275 53 F CB -0.619 37.748 39.000 -1.053 0.000 1.008 53 F HN -0.126 nan 8.300 nan 0.000 0.480 54 L N -0.778 120.360 121.223 -0.143 0.000 2.109 54 L HA 0.021 4.361 4.340 0.000 0.000 0.207 54 L C 1.203 178.020 176.870 -0.089 0.000 1.086 54 L CA 1.086 55.804 54.840 -0.202 0.000 0.760 54 L CB -1.385 40.778 42.059 0.173 0.000 0.910 54 L HN -0.185 nan 8.230 nan 0.000 0.437 58 K N 1.438 121.892 120.400 0.090 0.000 2.025 58 K HA 0.008 4.328 4.320 0.000 0.000 0.207 58 K C 2.044 178.680 176.600 0.061 0.000 1.049 58 K CA 1.687 58.074 56.287 0.168 0.000 0.933 58 K CB -0.137 32.488 32.500 0.209 0.000 0.714 58 K HN 0.354 nan 8.250 nan 0.000 0.438 59 A N 1.797 124.628 122.820 0.017 0.000 1.927 59 A HA -0.234 4.086 4.320 0.000 0.000 0.220 59 A C 1.649 179.196 177.584 -0.061 0.000 1.185 59 A CA 1.751 53.777 52.037 -0.018 0.000 0.639 59 A CB -0.336 18.648 19.000 -0.028 0.000 0.820 59 A HN 0.204 nan 8.150 nan 0.000 0.451 60 K N -1.354 118.981 120.400 -0.109 0.000 2.487 60 K HA 0.157 4.478 4.320 0.000 0.000 0.192 60 K C 1.034 177.582 176.600 -0.086 0.000 1.027 60 K CA 0.574 56.754 56.287 -0.178 0.000 1.054 60 K CB -0.183 32.087 32.500 -0.383 0.000 0.824 60 K HN 0.745 nan 8.250 nan 0.000 0.510 61 G N 2.581 111.375 108.800 -0.010 0.000 2.249 61 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 61 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 61 G C 0.042 174.978 174.900 0.059 0.000 1.036 61 G CA 0.014 45.132 45.100 0.030 0.000 0.824 61 G HN 0.308 nan 8.290 nan 0.000 0.504 62 I N 1.237 121.867 120.570 0.099 0.000 2.304 62 I HA 0.230 4.400 4.170 0.000 0.000 0.291 62 I C -1.843 174.441 176.117 0.278 0.000 1.018 62 I CA -2.317 59.075 61.300 0.155 0.000 1.260 62 I CB 1.341 39.429 38.000 0.146 0.000 1.390 62 I HN -0.121 nan 8.210 nan 0.000 0.475 63 P HA 0.119 nan 4.420 nan 0.000 0.265 63 P C -0.930 176.556 177.300 0.309 0.000 1.193 63 P CA 0.308 63.508 63.100 0.167 0.000 0.765 63 P CB 0.265 32.019 31.700 0.089 0.000 0.823 64 F N -1.029 119.008 119.950 0.145 0.000 2.711 64 F HA 0.800 5.327 4.527 -0.000 0.000 0.313 64 F C -1.062 174.833 175.800 0.158 0.000 1.141 64 F CA -1.018 57.104 58.000 0.204 0.000 0.941 64 F CB 1.345 40.543 39.000 0.329 0.000 1.349 64 F HN 0.303 nan 8.300 nan 0.000 0.464 65 T N 0.599 115.336 114.554 0.306 0.000 2.912 65 T HA 0.702 5.053 4.350 0.000 0.000 0.299 65 T C -1.761 173.072 174.700 0.221 0.000 1.052 65 T CA -0.569 61.607 62.100 0.127 0.000 0.996 65 T CB 1.537 70.414 68.868 0.015 0.000 1.070 65 T HN 0.782 nan 8.240 nan 0.000 0.465 66 V N 4.444 124.335 119.914 -0.039 0.000 2.481 66 V HA 0.534 4.654 4.120 0.000 0.000 0.286 66 V C -1.072 174.884 176.094 -0.231 0.000 1.042 66 V CA -0.579 61.560 62.300 -0.268 0.000 0.928 66 V CB 0.734 32.327 31.823 -0.383 0.000 0.986 66 V HN 0.890 nan 8.190 nan 0.000 0.462 67 Y N 2.801 122.966 120.300 -0.224 0.000 2.391 67 Y HA 0.639 5.190 4.550 0.000 0.000 0.341 67 Y C 0.034 175.847 175.900 -0.144 0.000 0.965 67 Y CA -0.862 57.155 58.100 -0.138 0.000 1.067 67 Y CB 2.252 40.656 38.460 -0.093 0.000 1.199 67 Y HN 0.544 nan 8.280 nan 0.000 0.450 68 V N -0.296 119.618 119.914 -0.000 0.000 2.769 68 V HA 0.569 4.689 4.120 0.000 0.000 0.312 68 V C -0.206 175.884 176.094 -0.007 0.000 1.058 68 V CA -1.309 60.971 62.300 -0.033 0.000 0.952 68 V CB 1.851 33.635 31.823 -0.065 0.000 1.019 68 V HN 0.801 nan 8.190 nan 0.000 0.445 69 E N 1.170 121.357 120.200 -0.022 0.000 2.415 69 E HA 0.064 4.415 4.350 0.000 0.000 0.263 69 E C 0.532 177.123 176.600 -0.015 0.000 0.995 69 E CA 0.537 56.927 56.400 -0.017 0.000 0.915 69 E CB 0.839 30.522 29.700 -0.027 0.000 0.951 69 E HN 0.957 nan 8.360 nan 0.000 0.449 70 E N 2.833 123.029 120.200 -0.007 0.000 2.485 70 E HA 0.233 4.583 4.350 0.000 0.000 0.213 70 E C 0.109 176.703 176.600 -0.009 0.000 0.923 70 E CA 0.459 56.854 56.400 -0.008 0.000 1.054 70 E CB 0.673 30.372 29.700 -0.001 0.000 1.077 70 E HN 0.659 nan 8.360 nan 0.000 0.509 71 G N -1.150 107.645 108.800 -0.009 0.000 2.356 71 G HA2 0.410 4.370 3.960 0.000 0.000 0.300 71 G HA3 0.410 4.370 3.960 0.000 0.000 0.300 71 G C -0.473 174.421 174.900 -0.010 0.000 1.331 71 G CA -0.525 44.569 45.100 -0.010 0.000 0.905 71 G HN 0.349 nan 8.290 nan 0.000 0.587 72 G N -1.174 107.620 108.800 -0.010 0.000 2.706 72 G HA2 0.857 4.817 3.960 0.000 0.000 0.307 72 G HA3 0.857 4.817 3.960 0.000 0.000 0.307 72 G C 0.309 175.204 174.900 -0.009 0.000 1.307 72 G CA 0.892 45.986 45.100 -0.011 0.000 0.790 72 G HN 1.891 nan 8.290 nan 0.000 0.503 73 S N 0.000 115.694 115.700 -0.009 0.000 2.498 73 S HA 0.000 4.470 4.470 0.000 0.000 0.327 73 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 73 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517