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 1n9s_1_D DATA FIRST_RESID 16 DATA SEQUENCE KPFLKGLVNH RVGVKLKFNS TEYRGTLVST DNYFNLQLNE AEEFVAGVSH DATA SEQUENCE GTLGEIFIRS NNVLYIRELP N 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 16 K HA 0.000 nan 4.320 nan 0.000 0.000 16 K C 0.000 176.641 176.600 0.068 0.000 0.000 16 K CA 0.000 56.318 56.287 0.052 0.000 0.000 16 K CB 0.000 32.535 32.500 0.059 0.000 0.000 17 P HA 0.236 nan 4.420 nan 0.000 0.286 17 P C -0.247 177.100 177.300 0.077 0.000 1.269 17 P CA -0.633 62.509 63.100 0.069 0.000 0.787 17 P CB 0.528 32.253 31.700 0.042 0.000 0.920 18 F N 3.147 123.071 119.950 -0.044 0.000 2.017 18 F HA -0.098 4.429 4.527 0.000 0.000 0.289 18 F C 1.725 177.465 175.800 -0.101 0.000 1.233 18 F CA 1.121 59.083 58.000 -0.064 0.000 1.140 18 F CB -0.716 38.242 39.000 -0.069 0.000 0.987 18 F HN 0.071 nan 8.300 nan 0.000 0.489 19 L N 1.242 122.524 121.223 0.098 0.000 2.351 19 L HA -0.228 4.112 4.340 0.000 0.000 0.220 19 L C 2.171 178.976 176.870 -0.108 0.000 1.127 19 L CA 1.406 56.191 54.840 -0.091 0.000 0.786 19 L CB -1.029 40.979 42.059 -0.084 0.000 0.914 19 L HN 0.312 nan 8.230 nan 0.000 0.443 20 K N 0.233 120.596 120.400 -0.063 0.000 2.229 20 K HA -0.314 4.006 4.320 0.000 0.000 0.213 20 K C 1.865 178.441 176.600 -0.041 0.000 1.038 20 K CA 1.736 58.000 56.287 -0.038 0.000 0.936 20 K CB -0.697 31.788 32.500 -0.024 0.000 0.771 20 K HN 0.479 nan 8.250 nan 0.000 0.480 21 G N -0.190 108.560 108.800 -0.082 0.000 2.615 21 G HA2 -0.140 3.820 3.960 0.000 0.000 0.213 21 G HA3 -0.140 3.820 3.960 0.000 0.000 0.213 21 G C 1.036 175.851 174.900 -0.142 0.000 1.135 21 G CA 0.603 45.649 45.100 -0.091 0.000 0.772 21 G HN 0.313 nan 8.290 nan 0.000 0.542 22 L N 0.097 121.264 121.223 -0.093 0.000 2.731 22 L HA 0.230 4.570 4.340 0.000 0.000 0.240 22 L C 0.655 177.655 176.870 0.217 0.000 1.120 22 L CA -0.376 54.403 54.840 -0.101 0.000 0.913 22 L CB 0.712 42.707 42.059 -0.107 0.000 1.213 22 L HN -0.121 nan 8.230 nan 0.000 0.515 23 V N 2.093 122.094 119.914 0.144 0.000 2.720 23 V HA -0.117 4.003 4.120 0.000 0.000 0.307 23 V C 0.954 177.128 176.094 0.133 0.000 1.071 23 V CA 0.572 62.935 62.300 0.105 0.000 1.199 23 V CB 0.181 32.035 31.823 0.051 0.000 0.900 23 V HN 0.625 nan 8.190 nan 0.000 0.494 24 N N 1.690 120.415 118.700 0.042 0.000 2.714 24 N HA -0.185 4.555 4.740 0.000 0.000 0.250 24 N C -0.173 175.248 175.510 -0.148 0.000 1.117 24 N CA 1.028 54.050 53.050 -0.047 0.000 0.719 24 N CB -0.983 37.452 38.487 -0.086 0.000 1.081 24 N HN 0.910 nan 8.380 nan 0.000 0.557 25 H N -0.189 118.874 119.070 -0.012 0.000 2.616 25 H HA 0.409 4.965 4.556 0.000 0.000 0.353 25 H C 0.532 175.858 175.328 -0.003 0.000 1.170 25 H CA -0.644 55.399 56.048 -0.008 0.000 1.212 25 H CB 1.196 30.953 29.762 -0.009 0.000 1.653 25 H HN -0.015 nan 8.280 nan 0.000 0.537 26 R N 2.274 122.856 120.500 0.137 0.000 2.248 26 R HA 0.326 4.666 4.340 0.000 0.000 0.337 26 R C -0.851 175.499 176.300 0.083 0.000 1.085 26 R CA -0.339 55.808 56.100 0.079 0.000 0.934 26 R CB -0.302 30.028 30.300 0.050 0.000 1.034 26 R HN 0.474 nan 8.270 nan 0.000 0.465 27 V N 0.834 120.790 119.914 0.070 0.000 3.074 27 V HA 0.899 5.019 4.120 0.000 0.000 0.314 27 V C -0.195 175.931 176.094 0.053 0.000 1.117 27 V CA -0.807 61.530 62.300 0.061 0.000 1.014 27 V CB 2.030 33.893 31.823 0.068 0.000 1.057 27 V HN 0.698 nan 8.190 nan 0.000 0.438 28 G N 0.835 109.669 108.800 0.056 0.000 2.478 28 G HA2 0.611 4.571 3.960 0.000 0.000 0.317 28 G HA3 0.611 4.571 3.960 0.000 0.000 0.317 28 G C -1.170 173.765 174.900 0.058 0.000 1.259 28 G CA -0.612 44.511 45.100 0.038 0.000 0.933 28 G HN 1.001 nan 8.290 nan 0.000 0.478 29 V N 2.287 122.227 119.914 0.044 0.000 2.370 29 V HA 0.447 4.567 4.120 0.000 0.000 0.283 29 V C 0.134 176.168 176.094 -0.100 0.000 1.023 29 V CA -0.806 61.510 62.300 0.026 0.000 0.857 29 V CB 1.332 33.224 31.823 0.116 0.000 0.985 29 V HN 0.769 nan 8.190 nan 0.000 0.443 30 K N 4.940 125.162 120.400 -0.297 0.000 2.182 30 K HA 0.721 5.041 4.320 0.000 0.000 0.262 30 K C -1.020 175.332 176.600 -0.412 0.000 0.957 30 K CA -0.405 55.609 56.287 -0.455 0.000 0.842 30 K CB 1.294 33.291 32.500 -0.837 0.000 1.099 30 K HN 0.590 nan 8.250 nan 0.000 0.438 31 L N 4.331 125.300 121.223 -0.424 0.000 2.375 31 L HA 0.396 4.736 4.340 0.000 0.000 0.268 31 L C 1.125 177.691 176.870 -0.507 0.000 1.058 31 L CA -0.825 53.718 54.840 -0.495 0.000 0.803 31 L CB 1.319 42.952 42.059 -0.711 0.000 1.212 31 L HN 0.734 nan 8.230 nan 0.000 0.451 32 K N 1.653 121.789 120.400 -0.440 0.000 1.978 32 K HA -0.115 4.205 4.320 0.000 0.000 0.214 32 K C 0.303 176.784 176.600 -0.197 0.000 1.049 32 K CA 1.485 57.644 56.287 -0.214 0.000 0.939 32 K CB -0.453 32.040 32.500 -0.011 0.000 0.721 32 K HN 0.428 nan 8.250 nan 0.000 0.441 33 F N 0.725 120.649 119.950 -0.042 0.000 2.399 33 F HA 0.360 4.887 4.527 0.000 0.000 0.342 33 F C 0.201 175.971 175.800 -0.050 0.000 1.106 33 F CA -1.207 56.771 58.000 -0.036 0.000 1.196 33 F CB 0.443 39.430 39.000 -0.022 0.000 1.163 33 F HN 0.172 nan 8.300 nan 0.000 0.547 34 N N 0.590 119.339 118.700 0.082 0.000 2.937 34 N HA -0.250 4.490 4.740 0.000 0.000 0.248 34 N C 0.550 176.012 175.510 -0.081 0.000 1.069 34 N CA 0.955 54.024 53.050 0.031 0.000 0.822 34 N CB -1.598 36.958 38.487 0.114 0.000 1.122 34 N HN 1.171 nan 8.380 nan 0.000 0.554 35 S N -3.332 112.299 115.700 -0.115 0.000 3.364 35 S HA -0.269 4.201 4.470 0.000 0.000 0.361 35 S C 0.366 174.866 174.600 -0.166 0.000 1.107 35 S CA 1.764 59.889 58.200 -0.125 0.000 1.029 35 S CB -2.138 61.019 63.200 -0.072 0.000 0.912 35 S HN 0.436 nan 8.310 nan 0.000 0.513 36 T N 1.618 116.028 114.554 -0.241 0.000 2.889 36 T HA 0.573 4.923 4.350 0.000 0.000 0.291 36 T C -0.119 174.358 174.700 -0.371 0.000 0.995 36 T CA -0.366 61.544 62.100 -0.316 0.000 1.092 36 T CB 1.481 70.112 68.868 -0.394 0.000 0.954 36 T HN 0.538 nan 8.240 nan 0.000 0.506 37 E N 1.323 121.318 120.200 -0.341 0.000 2.263 37 E HA 0.330 4.680 4.350 0.000 0.000 0.268 37 E C -1.621 174.830 176.600 -0.248 0.000 0.884 37 E CA -0.688 55.548 56.400 -0.274 0.000 0.766 37 E CB 1.146 30.757 29.700 -0.149 0.000 1.196 37 E HN 0.640 nan 8.360 nan 0.000 0.416 38 Y N 3.015 123.334 120.300 0.033 0.000 2.385 38 Y HA 0.387 4.937 4.550 -0.000 0.000 0.341 38 Y C 0.337 176.285 175.900 0.081 0.000 0.965 38 Y CA -0.834 57.315 58.100 0.083 0.000 1.180 38 Y CB 1.093 39.579 38.460 0.042 0.000 1.139 38 Y HN 0.214 nan 8.280 nan 0.000 0.502 39 R N 2.355 123.030 120.500 0.292 0.000 2.407 39 R HA 0.751 5.091 4.340 0.000 0.000 0.303 39 R C 0.095 176.495 176.300 0.166 0.000 0.981 39 R CA -0.522 55.682 56.100 0.174 0.000 0.905 39 R CB 1.523 31.893 30.300 0.117 0.000 1.099 39 R HN 0.899 nan 8.270 nan 0.000 0.459 40 G N 0.560 109.421 108.800 0.103 0.000 2.494 40 G HA2 0.207 4.167 3.960 0.000 0.000 0.308 40 G HA3 0.207 4.167 3.960 0.000 0.000 0.308 40 G C -1.216 173.712 174.900 0.046 0.000 1.263 40 G CA -0.470 44.673 45.100 0.071 0.000 0.840 40 G HN 0.397 nan 8.290 nan 0.000 0.479 41 T N 0.173 114.739 114.554 0.021 0.000 2.945 41 T HA 0.573 4.923 4.350 0.000 0.000 0.286 41 T C -0.871 173.827 174.700 -0.004 0.000 1.025 41 T CA -0.262 61.846 62.100 0.014 0.000 1.039 41 T CB 1.662 70.529 68.868 -0.002 0.000 1.068 41 T HN 0.600 nan 8.240 nan 0.000 0.497 42 L N 3.545 124.772 121.223 0.006 0.000 2.265 42 L HA 0.474 4.814 4.340 0.000 0.000 0.289 42 L C 0.769 177.620 176.870 -0.031 0.000 1.033 42 L CA 0.003 54.833 54.840 -0.017 0.000 0.814 42 L CB 0.688 42.751 42.059 0.007 0.000 1.203 42 L HN 0.526 nan 8.230 nan 0.000 0.423 43 V N 2.981 122.851 119.914 -0.074 0.000 2.221 43 V HA 0.018 4.138 4.120 0.000 0.000 0.240 43 V C 0.878 176.951 176.094 -0.034 0.000 1.041 43 V CA 1.672 63.933 62.300 -0.064 0.000 0.991 43 V CB -0.115 31.641 31.823 -0.110 0.000 0.634 43 V HN 0.960 nan 8.190 nan 0.000 0.450 44 S N -1.831 113.843 115.700 -0.043 0.000 2.564 44 S HA 0.717 5.187 4.470 0.000 0.000 0.274 44 S C -0.829 173.768 174.600 -0.005 0.000 1.124 44 S CA -0.589 57.606 58.200 -0.009 0.000 0.869 44 S CB 2.449 65.659 63.200 0.017 0.000 1.105 44 S HN 0.294 nan 8.310 nan 0.000 0.472 45 T N 1.827 116.385 114.554 0.007 0.000 2.923 45 T HA 0.641 4.991 4.350 0.000 0.000 0.311 45 T C -2.003 172.711 174.700 0.023 0.000 1.183 45 T CA -0.815 61.288 62.100 0.005 0.000 1.020 45 T CB 1.636 70.481 68.868 -0.040 0.000 1.165 45 T HN 0.855 nan 8.240 nan 0.000 0.482 46 D N 1.082 121.512 120.400 0.051 0.000 2.547 46 D HA 0.285 4.925 4.640 0.000 0.000 0.231 46 D C 0.457 176.821 176.300 0.106 0.000 1.099 46 D CA -0.752 53.296 54.000 0.079 0.000 0.901 46 D CB 1.087 41.945 40.800 0.096 0.000 1.478 46 D HN 0.294 nan 8.370 nan 0.000 0.471 47 N N -0.002 118.772 118.700 0.123 0.000 2.228 47 N HA -0.269 4.471 4.740 0.000 0.000 0.199 47 N C 1.191 176.783 175.510 0.138 0.000 0.985 47 N CA 1.566 54.687 53.050 0.118 0.000 0.909 47 N CB -0.463 38.111 38.487 0.145 0.000 1.020 47 N HN 0.495 nan 8.380 nan 0.000 0.472 48 Y N -0.481 119.857 120.300 0.063 0.000 2.639 48 Y HA -0.077 4.473 4.550 -0.000 0.000 0.297 48 Y C 0.620 176.650 175.900 0.217 0.000 1.151 48 Y CA 0.312 58.476 58.100 0.106 0.000 1.335 48 Y CB -0.382 38.125 38.460 0.079 0.000 0.994 48 Y HN -0.039 nan 8.280 nan 0.000 0.548 49 F N -1.036 118.966 119.950 0.086 0.000 2.973 49 F HA -0.342 4.186 4.527 0.000 0.000 0.299 49 F C 0.266 176.121 175.800 0.091 0.000 0.737 49 F CA 0.347 58.380 58.000 0.054 0.000 1.151 49 F CB -1.319 37.671 39.000 -0.017 0.000 1.440 49 F HN 0.018 nan 8.300 nan 0.000 0.367 50 N N 1.722 120.585 118.700 0.271 0.000 2.488 50 N HA 0.587 5.327 4.740 0.000 0.000 0.274 50 N C -0.485 175.115 175.510 0.150 0.000 1.111 50 N CA 0.169 53.347 53.050 0.213 0.000 0.974 50 N CB 1.264 39.871 38.487 0.200 0.000 1.089 50 N HN 0.241 nan 8.380 nan 0.000 0.465 51 L N -0.370 120.925 121.223 0.120 0.000 2.424 51 L HA 0.536 4.876 4.340 0.000 0.000 0.258 51 L C -0.276 176.568 176.870 -0.043 0.000 0.995 51 L CA -0.940 53.928 54.840 0.046 0.000 0.821 51 L CB 1.457 43.537 42.059 0.034 0.000 1.383 51 L HN 0.332 nan 8.230 nan 0.000 0.410 52 Q N 1.221 120.928 119.800 -0.154 0.000 2.257 52 Q HA 0.680 5.020 4.340 0.000 0.000 0.255 52 Q C -1.716 174.103 176.000 -0.301 0.000 0.920 52 Q CA -0.677 54.859 55.803 -0.446 0.000 0.927 52 Q CB 1.739 30.124 28.738 -0.589 0.000 1.229 52 Q HN 0.761 nan 8.270 nan 0.000 0.433 53 L N 4.210 125.236 121.223 -0.328 0.000 2.362 53 L HA 0.475 4.815 4.340 0.000 0.000 0.275 53 L C -0.936 175.837 176.870 -0.162 0.000 0.998 53 L CA -0.410 54.326 54.840 -0.173 0.000 0.820 53 L CB 1.822 43.822 42.059 -0.098 0.000 1.270 53 L HN 0.623 nan 8.230 nan 0.000 0.415 54 N N 3.019 121.663 118.700 -0.092 0.000 2.405 54 N HA 0.265 5.005 4.740 0.000 0.000 0.299 54 N C -0.799 174.702 175.510 -0.015 0.000 1.075 54 N CA -0.137 52.876 53.050 -0.061 0.000 0.884 54 N CB 1.284 39.741 38.487 -0.050 0.000 1.194 54 N HN 0.640 nan 8.380 nan 0.000 0.491 55 E N -0.165 120.032 120.200 -0.004 0.000 2.240 55 E HA -0.211 4.139 4.350 0.000 0.000 0.194 55 E C -0.923 175.702 176.600 0.042 0.000 1.385 55 E CA 0.302 56.714 56.400 0.020 0.000 0.686 55 E CB -1.039 28.675 29.700 0.023 0.000 1.125 55 E HN 0.604 nan 8.360 nan 0.000 0.359 56 A N 2.283 125.125 122.820 0.036 0.000 2.409 56 A HA 0.312 4.632 4.320 0.000 0.000 0.262 56 A C 0.187 177.841 177.584 0.117 0.000 1.113 56 A CA -0.023 52.059 52.037 0.074 0.000 0.790 56 A CB 0.680 19.691 19.000 0.017 0.000 1.046 56 A HN 0.349 nan 8.150 nan 0.000 0.496 57 E N 1.977 122.298 120.200 0.201 0.000 2.220 57 E HA 0.205 4.555 4.350 0.000 0.000 0.256 57 E C -0.718 176.030 176.600 0.247 0.000 0.881 57 E CA -0.317 56.185 56.400 0.169 0.000 0.766 57 E CB 0.939 30.752 29.700 0.188 0.000 1.187 57 E HN 0.809 nan 8.360 nan 0.000 0.419 58 E N 3.547 123.835 120.200 0.145 0.000 2.384 58 E HA 0.156 4.506 4.350 0.000 0.000 0.266 58 E C -1.268 175.233 176.600 -0.165 0.000 1.012 58 E CA 0.111 56.585 56.400 0.123 0.000 0.901 58 E CB 0.528 30.337 29.700 0.181 0.000 0.967 58 E HN 0.262 nan 8.360 nan 0.000 0.435 59 F N 2.708 122.567 119.950 -0.152 0.000 2.556 59 F HA 0.360 4.887 4.527 0.000 0.000 0.314 59 F C -0.720 174.920 175.800 -0.267 0.000 1.106 59 F CA -0.809 57.101 58.000 -0.150 0.000 0.911 59 F CB 2.025 40.966 39.000 -0.099 0.000 1.190 59 F HN 0.134 nan 8.300 nan 0.000 0.448 60 V N 3.185 123.010 119.914 -0.148 0.000 2.409 60 V HA 0.592 4.712 4.120 0.000 0.000 0.290 60 V C 0.262 176.292 176.094 -0.106 0.000 1.017 60 V CA -0.614 61.526 62.300 -0.265 0.000 0.841 60 V CB 1.018 32.430 31.823 -0.685 0.000 1.003 60 V HN 1.053 nan 8.190 nan 0.000 0.426 61 A N 3.816 126.603 122.820 -0.055 0.000 2.847 61 A HA 0.002 4.322 4.320 0.000 0.000 0.263 61 A C 1.704 179.309 177.584 0.035 0.000 1.391 61 A CA 1.425 53.455 52.037 -0.011 0.000 0.866 61 A CB -1.557 17.440 19.000 -0.004 0.000 1.057 61 A HN 2.608 nan 8.150 nan 0.000 0.673 62 G N -3.967 104.880 108.800 0.078 0.000 2.159 62 G HA2 0.099 4.059 3.960 0.000 0.000 0.227 62 G HA3 0.099 4.059 3.960 0.000 0.000 0.227 62 G C 0.246 175.302 174.900 0.260 0.000 0.986 62 G CA 0.443 45.618 45.100 0.125 0.000 0.651 62 G HN 1.772 nan 8.290 nan 0.000 0.523 63 V N 0.641 120.706 119.914 0.250 0.000 2.667 63 V HA 0.767 4.887 4.120 0.000 0.000 0.308 63 V C 0.815 176.967 176.094 0.096 0.000 1.048 63 V CA -0.018 62.417 62.300 0.225 0.000 0.928 63 V CB 1.833 33.768 31.823 0.186 0.000 1.004 63 V HN 0.534 nan 8.190 nan 0.000 0.444 64 S N 1.867 117.510 115.700 -0.095 0.000 2.499 64 S HA 0.287 4.757 4.470 0.000 0.000 0.275 64 S C 0.385 174.932 174.600 -0.089 0.000 1.257 64 S CA -0.271 57.639 58.200 -0.484 0.000 1.050 64 S CB -0.049 62.892 63.200 -0.431 0.000 0.937 64 S HN 0.835 nan 8.310 nan 0.000 0.490 65 H N 3.352 122.228 119.070 -0.323 0.000 2.512 65 H HA 0.356 4.912 4.556 0.000 0.000 0.276 65 H C 0.934 176.190 175.328 -0.120 0.000 1.126 65 H CA -0.011 55.944 56.048 -0.155 0.000 1.060 65 H CB 0.477 30.181 29.762 -0.096 0.000 1.646 65 H HN 0.963 nan 8.280 nan 0.000 0.571 66 G N 0.435 109.192 108.800 -0.073 0.000 2.371 66 G HA2 -0.154 3.806 3.960 0.000 0.000 0.663 66 G HA3 -0.154 3.806 3.960 0.000 0.000 0.663 66 G C -0.945 173.933 174.900 -0.037 0.000 1.311 66 G CA -0.913 44.160 45.100 -0.045 0.000 0.985 66 G HN 0.084 nan 8.290 nan 0.000 0.566 67 T N 0.613 115.164 114.554 -0.005 0.000 2.824 67 T HA 0.696 5.046 4.350 0.000 0.000 0.282 67 T C 0.109 174.826 174.700 0.028 0.000 0.993 67 T CA -0.419 61.690 62.100 0.016 0.000 0.967 67 T CB 1.472 70.348 68.868 0.012 0.000 0.960 67 T HN 0.639 nan 8.240 nan 0.000 0.441 68 L N 1.366 122.610 121.223 0.036 0.000 2.322 68 L HA 0.721 5.061 4.340 0.000 0.000 0.269 68 L C 1.516 178.396 176.870 0.015 0.000 1.012 68 L CA -1.011 53.843 54.840 0.022 0.000 0.815 68 L CB 1.041 43.103 42.059 0.004 0.000 1.295 68 L HN 0.799 nan 8.230 nan 0.000 0.438 69 G N 0.081 108.891 108.800 0.016 0.000 2.572 69 G HA2 0.010 3.970 3.960 0.000 0.000 0.144 69 G HA3 0.010 3.970 3.960 0.000 0.000 0.144 69 G C -0.021 174.882 174.900 0.004 0.000 1.747 69 G CA -0.193 44.918 45.100 0.019 0.000 1.007 69 G HN 0.583 nan 8.290 nan 0.000 0.452 70 E N 0.537 120.746 120.200 0.015 0.000 2.216 70 E HA 0.411 4.761 4.350 0.000 0.000 0.279 70 E C -0.154 176.437 176.600 -0.016 0.000 0.997 70 E CA -0.172 56.207 56.400 -0.035 0.000 0.817 70 E CB 1.779 31.481 29.700 0.003 0.000 1.096 70 E HN 0.462 nan 8.360 nan 0.000 0.393 71 I N -1.259 119.230 120.570 -0.136 0.000 2.785 71 I HA 0.554 4.724 4.170 0.000 0.000 0.302 71 I C -0.967 175.050 176.117 -0.168 0.000 1.069 71 I CA -1.088 60.186 61.300 -0.043 0.000 1.045 71 I CB 1.454 39.375 38.000 -0.132 0.000 1.236 71 I HN 0.142 nan 8.210 nan 0.000 0.429 72 F N 4.680 124.602 119.950 -0.048 0.000 2.427 72 F HA 0.595 5.122 4.527 -0.000 0.000 0.348 72 F C 0.045 175.833 175.800 -0.020 0.000 1.125 72 F CA -0.654 57.334 58.000 -0.020 0.000 0.989 72 F CB 1.434 40.429 39.000 -0.008 0.000 1.165 72 F HN 0.254 nan 8.300 nan 0.000 0.442 73 I N 3.781 124.416 120.570 0.107 0.000 2.488 73 I HA 0.389 4.559 4.170 0.000 0.000 0.299 73 I C 0.295 176.490 176.117 0.132 0.000 0.984 73 I CA -0.951 60.402 61.300 0.088 0.000 1.250 73 I CB 1.039 39.076 38.000 0.061 0.000 1.389 73 I HN 0.360 nan 8.210 nan 0.000 0.488 74 R N 3.646 124.222 120.500 0.128 0.000 2.229 74 R HA 0.350 4.690 4.340 0.000 0.000 0.328 74 R C 1.014 177.399 176.300 0.141 0.000 1.009 74 R CA 0.193 56.376 56.100 0.139 0.000 0.864 74 R CB 1.391 31.764 30.300 0.122 0.000 1.085 74 R HN 0.962 nan 8.270 nan 0.000 0.453 75 S N 3.460 119.261 115.700 0.168 0.000 2.407 75 S HA -0.379 4.091 4.470 0.000 0.000 0.244 75 S C 1.743 176.374 174.600 0.052 0.000 1.077 75 S CA 2.415 60.706 58.200 0.151 0.000 1.159 75 S CB -0.435 62.871 63.200 0.178 0.000 1.045 75 S HN 0.707 nan 8.310 nan 0.000 0.438 76 N N 2.319 121.050 118.700 0.051 0.000 2.106 76 N HA -0.199 4.541 4.740 0.000 0.000 0.200 76 N C 0.986 176.517 175.510 0.034 0.000 1.014 76 N CA 2.106 55.171 53.050 0.025 0.000 0.891 76 N CB -0.776 37.745 38.487 0.057 0.000 1.069 76 N HN 0.665 nan 8.380 nan 0.000 0.490 77 N N -0.178 118.575 118.700 0.088 0.000 2.567 77 N HA -0.032 4.708 4.740 0.000 0.000 0.195 77 N C -0.520 174.969 175.510 -0.034 0.000 1.242 77 N CA 0.188 53.302 53.050 0.106 0.000 0.884 77 N CB 0.401 39.018 38.487 0.217 0.000 1.007 77 N HN 0.103 nan 8.380 nan 0.000 0.450 78 V N 1.925 121.813 119.914 -0.043 0.000 2.347 78 V HA 0.112 4.232 4.120 0.000 0.000 0.280 78 V C 1.245 177.249 176.094 -0.149 0.000 1.021 78 V CA -0.539 61.708 62.300 -0.088 0.000 0.847 78 V CB 1.801 33.615 31.823 -0.014 0.000 0.990 78 V HN -0.003 nan 8.190 nan 0.000 0.444 79 L N 5.980 127.086 121.223 -0.194 0.000 2.007 79 L HA 0.168 4.508 4.340 0.000 0.000 0.205 79 L C 0.330 177.172 176.870 -0.048 0.000 1.073 79 L CA 1.801 56.545 54.840 -0.159 0.000 0.744 79 L CB -0.080 41.847 42.059 -0.220 0.000 0.898 79 L HN 0.798 nan 8.230 nan 0.000 0.435 80 Y N -2.954 117.325 120.300 -0.035 0.000 2.713 80 Y HA 0.628 5.178 4.550 0.000 0.000 0.335 80 Y C -1.322 174.633 175.900 0.092 0.000 1.222 80 Y CA -2.519 55.600 58.100 0.032 0.000 1.061 80 Y CB 0.213 38.684 38.460 0.019 0.000 1.314 80 Y HN -0.111 nan 8.280 nan 0.000 0.453 81 I N 2.830 123.742 120.570 0.570 0.000 2.569 81 I HA 0.704 4.874 4.170 0.000 0.000 0.296 81 I C -0.588 175.742 176.117 0.355 0.000 1.028 81 I CA -1.113 60.431 61.300 0.406 0.000 1.082 81 I CB 2.336 40.520 38.000 0.306 0.000 1.264 81 I HN 0.837 nan 8.210 nan 0.000 0.429 82 R N 3.156 123.814 120.500 0.263 0.000 2.867 82 R HA 0.608 4.948 4.340 0.000 0.000 0.268 82 R C -1.120 175.221 176.300 0.067 0.000 1.014 82 R CA -0.925 55.253 56.100 0.130 0.000 0.946 82 R CB 1.946 32.315 30.300 0.115 0.000 1.208 82 R HN 0.580 nan 8.270 nan 0.000 0.477 83 E N 2.039 122.249 120.200 0.018 0.000 2.227 83 E HA 0.224 4.574 4.350 0.000 0.000 0.282 83 E C -0.874 175.734 176.600 0.012 0.000 1.015 83 E CA -0.685 55.718 56.400 0.006 0.000 0.823 83 E CB 1.007 30.684 29.700 -0.037 0.000 1.081 83 E HN 0.452 nan 8.360 nan 0.000 0.396 84 L N 6.820 128.057 121.223 0.022 0.000 2.319 84 L HA 0.301 4.641 4.340 0.000 0.000 0.280 84 L C -1.787 175.088 176.870 0.009 0.000 1.099 84 L CA -2.147 52.695 54.840 0.004 0.000 0.828 84 L CB 0.643 42.699 42.059 -0.004 0.000 1.150 84 L HN 0.519 nan 8.230 nan 0.000 0.442 85 P HA -0.061 nan 4.420 nan 0.000 0.253 85 P C -0.288 177.016 177.300 0.006 0.000 1.170 85 P CA 0.086 63.186 63.100 -0.001 0.000 0.806 85 P CB -0.246 31.448 31.700 -0.011 0.000 0.775 86 N N 0.000 118.710 118.700 0.016 0.000 0.000 86 N HA 0.000 4.740 4.740 0.000 0.000 0.000 86 N CA 0.000 53.060 53.050 0.017 0.000 0.000 86 N CB 0.000 38.498 38.487 0.019 0.000 0.000 86 N HN 0.000 nan 8.380 nan 0.000 0.000