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 3iuw_1_B DATA FIRST_RESID 3 DATA SEQUENCE QQHPTIHTLK IETEFFKAVK ERRKTFEIRK NDRNFQVGDI LILEEYXNGX DATA SEQUENCE YLDDECEAEV IYITDYAQRE GYVVLGIELH 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 3 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 3 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 4 Q N 0.476 120.144 119.800 -0.220 0.000 2.333 4 Q HA 0.684 5.024 4.340 -0.001 0.000 0.268 4 Q C -0.958 174.725 176.000 -0.529 0.000 1.007 4 Q CA -0.366 55.304 55.803 -0.222 0.000 0.810 4 Q CB 0.669 29.330 28.738 -0.128 0.000 1.264 4 Q HN 0.759 nan 8.270 nan 0.000 0.452 5 H N 2.650 121.730 119.070 0.017 0.000 2.488 5 H HA 0.376 4.931 4.556 -0.001 0.000 0.237 5 H C -2.238 173.098 175.328 0.014 0.000 1.395 5 H CA -1.332 54.722 56.048 0.011 0.000 1.491 5 H CB 1.066 30.830 29.762 0.003 0.000 1.567 5 H HN 0.710 nan 8.280 nan 0.000 0.508 6 P HA 0.096 nan 4.420 nan 0.000 0.271 6 P C -0.114 177.212 177.300 0.043 0.000 1.218 6 P CA -0.324 62.819 63.100 0.072 0.000 0.780 6 P CB 1.324 33.063 31.700 0.064 0.000 0.901 7 T N 2.724 117.282 114.554 0.007 0.000 2.845 7 T HA 0.425 4.774 4.350 -0.001 0.000 0.288 7 T C 0.515 175.083 174.700 -0.221 0.000 0.980 7 T CA -0.276 61.739 62.100 -0.143 0.000 1.071 7 T CB 0.315 69.043 68.868 -0.232 0.000 0.941 7 T HN 0.229 nan 8.240 nan 0.000 0.487 8 I N 4.199 124.628 120.570 -0.234 0.000 2.321 8 I HA 0.279 4.449 4.170 -0.001 0.000 0.291 8 I C 0.215 176.192 176.117 -0.234 0.000 0.998 8 I CA -0.720 60.499 61.300 -0.135 0.000 1.227 8 I CB 0.607 38.585 38.000 -0.037 0.000 1.368 8 I HN 0.496 nan 8.210 nan 0.000 0.466 9 H N 4.158 123.285 119.070 0.095 0.000 2.481 9 H HA 0.309 4.864 4.556 -0.001 0.000 0.333 9 H C -0.165 175.224 175.328 0.101 0.000 1.066 9 H CA -0.588 55.522 56.048 0.103 0.000 1.209 9 H CB 1.916 31.804 29.762 0.210 0.000 1.445 9 H HN 0.525 nan 8.280 nan 0.000 0.488 10 T N 2.470 117.129 114.554 0.175 0.000 2.767 10 T HA 0.632 4.981 4.350 -0.001 0.000 0.284 10 T C -0.032 174.753 174.700 0.143 0.000 0.973 10 T CA -0.797 61.383 62.100 0.134 0.000 0.996 10 T CB 0.386 69.301 68.868 0.078 0.000 0.927 10 T HN 0.338 nan 8.240 nan 0.000 0.456 11 L N 2.361 123.669 121.223 0.141 0.000 2.401 11 L HA 0.558 4.898 4.340 -0.001 0.000 0.266 11 L C 0.140 177.068 176.870 0.097 0.000 0.991 11 L CA -1.325 53.582 54.840 0.111 0.000 0.818 11 L CB 2.439 44.566 42.059 0.112 0.000 1.321 11 L HN 0.573 nan 8.230 nan 0.000 0.413 12 K N 2.471 122.879 120.400 0.014 0.000 2.237 12 K HA 0.529 4.848 4.320 -0.001 0.000 0.270 12 K C -0.833 175.762 176.600 -0.007 0.000 1.015 12 K CA -0.126 56.116 56.287 -0.075 0.000 0.949 12 K CB 1.699 33.924 32.500 -0.459 0.000 0.976 12 K HN 0.437 nan 8.250 nan 0.000 0.472 13 I N 1.829 122.440 120.570 0.068 0.000 2.534 13 I HA 0.114 4.283 4.170 -0.001 0.000 0.286 13 I C -0.832 175.413 176.117 0.214 0.000 1.094 13 I CA -0.770 60.626 61.300 0.160 0.000 1.055 13 I CB 1.664 39.807 38.000 0.238 0.000 1.225 13 I HN 0.586 nan 8.210 nan 0.000 0.435 14 E N 3.801 124.166 120.200 0.275 0.000 2.415 14 E HA 0.006 4.356 4.350 -0.001 0.000 0.262 14 E C 1.044 177.774 176.600 0.217 0.000 1.038 14 E CA 0.616 57.173 56.400 0.261 0.000 0.921 14 E CB 1.371 31.249 29.700 0.296 0.000 0.950 14 E HN 0.654 nan 8.360 nan 0.000 0.438 15 T N 2.472 117.086 114.554 0.100 0.000 2.737 15 T HA -0.255 4.095 4.350 -0.001 0.000 0.269 15 T C 1.495 176.233 174.700 0.064 0.000 1.040 15 T CA 1.988 64.142 62.100 0.090 0.000 1.142 15 T CB -0.166 68.709 68.868 0.013 0.000 0.861 15 T HN 0.628 nan 8.240 nan 0.000 0.456 16 E N -0.979 119.153 120.200 -0.113 0.000 2.077 16 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 16 E C 1.807 178.232 176.600 -0.292 0.000 0.989 16 E CA 1.315 57.539 56.400 -0.293 0.000 0.800 16 E CB -0.225 29.127 29.700 -0.579 0.000 0.746 16 E HN 0.643 nan 8.360 nan 0.000 0.452 17 F N -0.242 119.744 119.950 0.060 0.000 2.234 17 F HA -0.002 4.525 4.527 -0.000 0.000 0.296 17 F C 2.110 177.938 175.800 0.047 0.000 1.089 17 F CA 0.592 58.605 58.000 0.022 0.000 1.343 17 F CB -0.817 38.191 39.000 0.012 0.000 1.040 17 F HN 0.074 nan 8.300 nan 0.000 0.498 18 F N 1.981 122.009 119.950 0.130 0.000 2.091 18 F HA -0.268 4.258 4.527 -0.001 0.000 0.299 18 F C 2.483 178.301 175.800 0.029 0.000 1.103 18 F CA 2.795 60.838 58.000 0.071 0.000 1.228 18 F CB -0.879 38.162 39.000 0.069 0.000 0.984 18 F HN -0.080 nan 8.300 nan 0.000 0.477 19 K N 0.394 120.836 120.400 0.071 0.000 2.063 19 K HA -0.004 4.315 4.320 -0.001 0.000 0.208 19 K C 2.267 178.801 176.600 -0.109 0.000 1.048 19 K CA 1.647 57.905 56.287 -0.049 0.000 0.928 19 K CB -1.854 30.655 32.500 0.015 0.000 0.713 19 K HN 0.543 nan 8.250 nan 0.000 0.442 20 A N 0.520 123.300 122.820 -0.067 0.000 1.930 20 A HA 0.050 4.369 4.320 -0.001 0.000 0.217 20 A C 2.604 180.123 177.584 -0.109 0.000 1.175 20 A CA 1.740 53.737 52.037 -0.067 0.000 0.627 20 A CB -0.429 18.557 19.000 -0.023 0.000 0.815 20 A HN 0.312 nan 8.150 nan 0.000 0.443 21 V N 0.106 119.936 119.914 -0.140 0.000 2.270 21 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 21 V C 2.507 178.469 176.094 -0.220 0.000 1.043 21 V CA 2.331 64.522 62.300 -0.180 0.000 1.014 21 V CB -0.659 31.060 31.823 -0.175 0.000 0.645 21 V HN 0.650 nan 8.190 nan 0.000 0.447 22 K N 0.096 120.289 120.400 -0.345 0.000 2.103 22 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 22 K C 1.872 178.370 176.600 -0.171 0.000 1.048 22 K CA 1.737 57.832 56.287 -0.320 0.000 0.930 22 K CB -0.095 32.112 32.500 -0.489 0.000 0.716 22 K HN 0.559 nan 8.250 nan 0.000 0.444 23 E N 0.082 120.199 120.200 -0.139 0.000 2.511 23 E HA 0.001 4.350 4.350 -0.001 0.000 0.196 23 E C -0.278 176.283 176.600 -0.065 0.000 1.066 23 E CA -0.012 56.338 56.400 -0.083 0.000 0.871 23 E CB 0.152 29.813 29.700 -0.065 0.000 0.863 23 E HN 0.199 nan 8.360 nan 0.000 0.520 24 R N -0.648 119.806 120.500 -0.077 0.000 3.758 24 R HA -0.273 4.067 4.340 -0.001 0.000 0.299 24 R C 0.929 177.205 176.300 -0.040 0.000 1.182 24 R CA 0.680 56.746 56.100 -0.055 0.000 0.809 24 R CB -1.495 28.784 30.300 -0.035 0.000 1.249 24 R HN 0.211 nan 8.270 nan 0.000 0.497 25 R N 0.794 121.264 120.500 -0.049 0.000 2.112 25 R HA 0.048 4.387 4.340 -0.001 0.000 0.216 25 R C 0.916 177.193 176.300 -0.039 0.000 1.080 25 R CA 0.637 56.719 56.100 -0.029 0.000 0.996 25 R CB 0.166 30.451 30.300 -0.025 0.000 0.902 25 R HN 0.042 nan 8.270 nan 0.000 0.449 26 K N 1.676 122.013 120.400 -0.103 0.000 2.316 26 K HA 0.088 4.408 4.320 -0.001 0.000 0.267 26 K C -0.223 176.226 176.600 -0.251 0.000 1.025 26 K CA -0.073 56.066 56.287 -0.247 0.000 0.896 26 K CB 1.250 33.574 32.500 -0.294 0.000 1.124 26 K HN -0.051 nan 8.250 nan 0.000 0.451 27 T N 1.391 115.845 114.554 -0.167 0.000 3.248 27 T HA 0.282 4.632 4.350 -0.001 0.000 0.271 27 T C -0.274 174.481 174.700 0.092 0.000 1.005 27 T CA -0.609 61.480 62.100 -0.018 0.000 0.902 27 T CB -0.768 68.139 68.868 0.065 0.000 1.102 27 T HN 0.405 nan 8.240 nan 0.000 0.548 28 F N -1.739 118.196 119.950 -0.025 0.000 2.668 28 F HA 0.870 5.396 4.527 -0.001 0.000 0.309 28 F C -1.325 174.442 175.800 -0.056 0.000 1.117 28 F CA -1.272 56.707 58.000 -0.035 0.000 0.951 28 F CB 1.272 40.261 39.000 -0.019 0.000 1.323 28 F HN -0.238 nan 8.300 nan 0.000 0.451 29 E N 2.301 122.542 120.200 0.068 0.000 2.234 29 E HA 0.480 4.830 4.350 -0.001 0.000 0.266 29 E C -1.248 175.380 176.600 0.046 0.000 0.877 29 E CA -0.512 55.866 56.400 -0.037 0.000 0.758 29 E CB 2.950 32.578 29.700 -0.120 0.000 1.170 29 E HN 0.707 nan 8.360 nan 0.000 0.415 30 I N 3.831 124.428 120.570 0.045 0.000 2.307 30 I HA 0.319 4.488 4.170 -0.001 0.000 0.289 30 I C 0.178 176.347 176.117 0.086 0.000 1.021 30 I CA -0.360 60.991 61.300 0.084 0.000 1.224 30 I CB 0.506 38.553 38.000 0.079 0.000 1.376 30 I HN 0.024 nan 8.210 nan 0.000 0.470 31 R N 4.748 125.311 120.500 0.104 0.000 2.698 31 R HA 0.383 4.722 4.340 -0.001 0.000 0.275 31 R C -0.763 175.535 176.300 -0.002 0.000 1.001 31 R CA -1.181 54.956 56.100 0.061 0.000 0.896 31 R CB 2.297 32.541 30.300 -0.094 0.000 1.218 31 R HN 0.469 nan 8.270 nan 0.000 0.462 32 K N 1.368 121.613 120.400 -0.259 0.000 2.448 32 K HA -0.010 4.309 4.320 -0.001 0.000 0.278 32 K C 0.293 176.854 176.600 -0.065 0.000 1.009 32 K CA 0.063 56.064 56.287 -0.477 0.000 0.995 32 K CB 0.417 32.612 32.500 -0.508 0.000 0.917 32 K HN 0.305 nan 8.250 nan 0.000 0.481 33 N N 3.496 122.170 118.700 -0.043 0.000 3.303 33 N HA -0.022 4.718 4.740 -0.001 0.000 0.304 33 N C -0.661 174.805 175.510 -0.073 0.000 1.302 33 N CA -0.275 52.819 53.050 0.073 0.000 1.213 33 N CB 0.156 38.699 38.487 0.092 0.000 1.481 33 N HN 0.536 nan 8.380 nan 0.000 0.546 34 D N -0.942 119.384 120.400 -0.123 0.000 2.349 34 D HA 0.040 4.680 4.640 -0.001 0.000 0.214 34 D C 0.589 176.761 176.300 -0.214 0.000 1.063 34 D CA 0.272 54.185 54.000 -0.145 0.000 0.847 34 D CB 0.282 41.014 40.800 -0.114 0.000 0.933 34 D HN 0.085 nan 8.370 nan 0.000 0.513 35 R N 0.271 120.515 120.500 -0.426 0.000 2.509 35 R HA 0.149 4.488 4.340 -0.001 0.000 0.300 35 R C 0.105 176.111 176.300 -0.490 0.000 0.985 35 R CA -0.433 55.347 56.100 -0.535 0.000 1.092 35 R CB -1.095 28.653 30.300 -0.921 0.000 1.237 35 R HN 0.043 nan 8.270 nan 0.000 0.546 36 N N 1.155 119.650 118.700 -0.341 0.000 2.714 36 N HA -0.217 4.522 4.740 -0.001 0.000 0.253 36 N C -1.116 174.333 175.510 -0.101 0.000 1.024 36 N CA 0.193 53.150 53.050 -0.154 0.000 0.726 36 N CB -1.523 36.916 38.487 -0.080 0.000 0.908 36 N HN 0.079 nan 8.380 nan 0.000 0.542 37 F N 0.563 120.487 119.950 -0.044 0.000 2.602 37 F HA 0.144 4.671 4.527 -0.001 0.000 0.367 37 F C 1.511 177.317 175.800 0.011 0.000 1.126 37 F CA 0.691 58.661 58.000 -0.050 0.000 1.321 37 F CB 0.452 39.370 39.000 -0.137 0.000 1.094 37 F HN 0.206 nan 8.300 nan 0.000 0.594 38 Q N 0.966 120.921 119.800 0.258 0.000 2.421 38 Q HA 0.475 4.814 4.340 -0.001 0.000 0.280 38 Q C -1.167 174.913 176.000 0.134 0.000 1.085 38 Q CA -1.248 54.645 55.803 0.149 0.000 0.807 38 Q CB 2.851 31.658 28.738 0.115 0.000 1.405 38 Q HN 0.321 nan 8.270 nan 0.000 0.419 39 V N 1.361 121.321 119.914 0.077 0.000 2.694 39 V HA 0.144 4.263 4.120 -0.001 0.000 0.306 39 V C 1.275 177.420 176.094 0.085 0.000 1.054 39 V CA 2.160 64.501 62.300 0.068 0.000 1.161 39 V CB 0.413 32.259 31.823 0.038 0.000 0.916 39 V HN 1.139 nan 8.190 nan 0.000 0.490 40 G N 3.624 112.480 108.800 0.093 0.000 2.234 40 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.235 40 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.235 40 G C 0.000 174.970 174.900 0.116 0.000 0.997 40 G CA 0.041 45.198 45.100 0.095 0.000 0.623 40 G HN 0.674 nan 8.290 nan 0.000 0.514 41 D N 0.832 121.324 120.400 0.153 0.000 2.378 41 D HA 0.427 5.066 4.640 -0.001 0.000 0.238 41 D C 0.843 177.256 176.300 0.188 0.000 1.180 41 D CA 0.237 54.362 54.000 0.208 0.000 0.895 41 D CB 0.639 41.673 40.800 0.390 0.000 1.192 41 D HN 0.163 nan 8.370 nan 0.000 0.438 42 I N 1.845 122.526 120.570 0.186 0.000 2.404 42 I HA 0.252 4.421 4.170 -0.001 0.000 0.293 42 I C -0.044 176.190 176.117 0.194 0.000 0.992 42 I CA -0.519 60.868 61.300 0.146 0.000 1.149 42 I CB 1.058 39.129 38.000 0.119 0.000 1.315 42 I HN 0.116 nan 8.210 nan 0.000 0.446 43 L N 6.098 127.403 121.223 0.136 0.000 2.296 43 L HA 0.498 4.838 4.340 -0.001 0.000 0.286 43 L C -0.350 176.584 176.870 0.108 0.000 1.023 43 L CA -0.726 54.204 54.840 0.149 0.000 0.812 43 L CB 1.850 43.958 42.059 0.082 0.000 1.223 43 L HN 0.298 nan 8.230 nan 0.000 0.421 44 I N 5.348 125.995 120.570 0.130 0.000 2.306 44 I HA 0.299 4.468 4.170 -0.001 0.000 0.288 44 I C -0.078 176.122 176.117 0.138 0.000 1.036 44 I CA -0.275 61.096 61.300 0.118 0.000 1.221 44 I CB 1.155 39.215 38.000 0.100 0.000 1.385 44 I HN 0.469 nan 8.210 nan 0.000 0.472 45 L N 6.762 128.082 121.223 0.161 0.000 2.255 45 L HA 0.372 4.711 4.340 -0.001 0.000 0.289 45 L C 0.410 177.438 176.870 0.263 0.000 1.046 45 L CA -0.336 54.626 54.840 0.204 0.000 0.816 45 L CB 0.728 42.913 42.059 0.210 0.000 1.197 45 L HN 0.483 nan 8.230 nan 0.000 0.427 46 E N 3.353 123.671 120.200 0.197 0.000 2.134 46 E HA 0.170 4.520 4.350 -0.001 0.000 0.278 46 E C -0.595 176.034 176.600 0.047 0.000 0.959 46 E CA -0.538 55.957 56.400 0.159 0.000 0.783 46 E CB 1.898 31.760 29.700 0.270 0.000 1.095 46 E HN 0.450 nan 8.360 nan 0.000 0.399 47 E N 3.207 123.212 120.200 -0.325 0.000 2.415 47 E HA -0.019 4.330 4.350 -0.001 0.000 0.263 47 E C -1.359 175.188 176.600 -0.089 0.000 0.995 47 E CA 0.383 56.465 56.400 -0.531 0.000 0.915 47 E CB 0.454 29.468 29.700 -1.144 0.000 0.951 47 E HN 0.422 nan 8.360 nan 0.000 0.449 54 L N 2.549 123.809 121.223 0.060 0.000 2.653 54 L HA 0.176 4.516 4.340 -0.001 0.000 0.231 54 L C -0.255 176.612 176.870 -0.004 0.000 1.153 54 L CA 0.199 55.029 54.840 -0.017 0.000 0.933 54 L CB -0.013 41.994 42.059 -0.087 0.000 1.175 54 L HN 0.740 nan 8.230 nan 0.000 0.473 55 D N 0.838 121.262 120.400 0.040 0.000 2.723 55 D HA -0.192 4.448 4.640 -0.001 0.000 0.236 55 D C -0.147 176.151 176.300 -0.003 0.000 1.138 55 D CA 1.055 55.066 54.000 0.017 0.000 0.676 55 D CB -0.840 39.969 40.800 0.015 0.000 1.069 55 D HN 0.361 nan 8.370 nan 0.000 0.430 56 D N 0.216 120.585 120.400 -0.052 0.000 2.756 56 D HA 0.530 5.169 4.640 -0.001 0.000 0.226 56 D C -0.760 175.514 176.300 -0.044 0.000 1.186 56 D CA -0.474 53.515 54.000 -0.017 0.000 0.845 56 D CB 1.421 42.220 40.800 -0.001 0.000 1.610 56 D HN 0.214 nan 8.370 nan 0.000 0.465 57 E N 0.380 120.709 120.200 0.216 0.000 2.430 57 E HA 0.642 4.992 4.350 -0.001 0.000 0.279 57 E C -1.311 175.536 176.600 0.413 0.000 1.003 57 E CA -0.851 55.748 56.400 0.332 0.000 0.801 57 E CB 1.086 30.890 29.700 0.172 0.000 1.313 57 E HN 0.340 nan 8.360 nan 0.000 0.459 58 C N 0.416 119.937 119.300 0.368 0.000 2.667 58 C HA 0.624 5.084 4.460 -0.001 0.000 0.323 58 C C -0.721 174.337 174.990 0.113 0.000 1.214 58 C CA -0.417 58.694 59.018 0.155 0.000 1.721 58 C CB 1.386 29.142 27.740 0.027 0.000 2.275 58 C HN 0.869 nan 8.230 nan 0.000 0.491 59 E N 0.990 121.228 120.200 0.063 0.000 2.210 59 E HA 0.709 5.059 4.350 -0.001 0.000 0.266 59 E C -1.179 175.357 176.600 -0.107 0.000 0.883 59 E CA -0.256 56.167 56.400 0.038 0.000 0.761 59 E CB 1.584 31.351 29.700 0.111 0.000 1.156 59 E HN 0.875 nan 8.360 nan 0.000 0.412 60 A N 3.932 126.651 122.820 -0.169 0.000 2.515 60 A HA 0.391 4.711 4.320 -0.001 0.000 0.298 60 A C -1.076 176.332 177.584 -0.292 0.000 1.059 60 A CA -0.743 51.097 52.037 -0.328 0.000 0.698 60 A CB 1.660 20.564 19.000 -0.160 0.000 1.289 60 A HN 0.744 nan 8.150 nan 0.000 0.404 61 E N 1.449 121.423 120.200 -0.377 0.000 2.249 61 E HA 0.473 4.822 4.350 -0.001 0.000 0.280 61 E C -0.944 175.644 176.600 -0.021 0.000 1.016 61 E CA -0.513 55.829 56.400 -0.096 0.000 0.830 61 E CB 1.131 30.856 29.700 0.041 0.000 1.081 61 E HN 0.416 nan 8.360 nan 0.000 0.395 62 V N 7.401 127.336 119.914 0.034 0.000 2.421 62 V HA 0.003 4.122 4.120 -0.001 0.000 0.271 62 V C 1.099 177.235 176.094 0.070 0.000 1.031 62 V CA 0.418 62.743 62.300 0.040 0.000 1.032 62 V CB 0.053 31.904 31.823 0.047 0.000 1.009 62 V HN 0.668 nan 8.190 nan 0.000 0.477 63 I N 2.100 122.723 120.570 0.088 0.000 4.070 63 I HA 0.446 4.616 4.170 -0.001 0.000 0.328 63 I C 0.153 176.388 176.117 0.197 0.000 1.298 63 I CA 0.151 61.523 61.300 0.120 0.000 1.173 63 I CB 0.340 38.404 38.000 0.106 0.000 1.051 63 I HN 0.492 nan 8.210 nan 0.000 0.409 64 Y N 1.295 121.607 120.300 0.019 0.000 2.521 64 Y HA 0.680 5.230 4.550 -0.000 0.000 0.328 64 Y C -1.762 174.144 175.900 0.010 0.000 1.151 64 Y CA -1.162 56.948 58.100 0.016 0.000 1.054 64 Y CB 1.706 40.173 38.460 0.012 0.000 1.338 64 Y HN -0.063 nan 8.280 nan 0.000 0.453 65 I N 4.392 124.698 120.570 -0.439 0.000 2.582 65 I HA 0.565 4.734 4.170 -0.001 0.000 0.292 65 I C -0.747 175.159 176.117 -0.350 0.000 1.066 65 I CA -0.735 60.420 61.300 -0.241 0.000 1.053 65 I CB 2.516 40.439 38.000 -0.128 0.000 1.241 65 I HN 0.641 nan 8.210 nan 0.000 0.421 66 T N 1.900 116.396 114.554 -0.096 0.000 2.900 66 T HA 0.284 4.634 4.350 -0.001 0.000 0.303 66 T C -0.658 174.069 174.700 0.045 0.000 1.142 66 T CA -0.513 61.576 62.100 -0.018 0.000 1.007 66 T CB 1.464 70.403 68.868 0.118 0.000 1.156 66 T HN 0.776 nan 8.240 nan 0.000 0.490 67 D N 1.541 121.980 120.400 0.064 0.000 2.431 67 D HA 0.052 4.691 4.640 -0.001 0.000 0.213 67 D C 0.239 176.591 176.300 0.087 0.000 1.130 67 D CA -0.333 53.709 54.000 0.070 0.000 0.834 67 D CB -0.479 40.354 40.800 0.055 0.000 0.985 67 D HN 0.465 nan 8.370 nan 0.000 0.504 68 Y N 2.483 122.788 120.300 0.010 0.000 2.805 68 Y HA 0.192 4.742 4.550 -0.001 0.000 0.331 68 Y C 1.455 177.353 175.900 -0.003 0.000 1.241 68 Y CA 0.746 58.849 58.100 0.006 0.000 1.546 68 Y CB 0.212 38.678 38.460 0.011 0.000 1.248 68 Y HN 0.275 nan 8.280 nan 0.000 0.559 69 A N 3.290 125.660 122.820 -0.750 0.000 3.100 69 A HA -0.285 4.035 4.320 -0.001 0.000 0.268 69 A C 0.744 178.157 177.584 -0.285 0.000 1.227 69 A CA 1.312 52.972 52.037 -0.629 0.000 0.967 69 A CB -1.846 16.609 19.000 -0.908 0.000 1.066 69 A HN 0.739 nan 8.150 nan 0.000 0.787 70 Q N 0.008 119.712 119.800 -0.160 0.000 2.382 70 Q HA 0.404 4.744 4.340 -0.001 0.000 0.229 70 Q C 0.804 176.783 176.000 -0.035 0.000 1.006 70 Q CA -0.171 55.588 55.803 -0.073 0.000 0.916 70 Q CB 0.407 29.158 28.738 0.022 0.000 1.235 70 Q HN 0.694 nan 8.270 nan 0.000 0.512 71 R N 0.668 121.154 120.500 -0.023 0.000 2.707 71 R HA 0.057 4.396 4.340 -0.001 0.000 0.270 71 R C 0.282 176.668 176.300 0.143 0.000 1.083 71 R CA -0.347 55.771 56.100 0.031 0.000 1.182 71 R CB 0.330 30.619 30.300 -0.019 0.000 1.084 71 R HN 0.565 nan 8.270 nan 0.000 0.528 72 E N 0.393 120.659 120.200 0.111 0.000 2.558 72 E HA -0.106 4.243 4.350 -0.001 0.000 0.255 72 E C 0.586 177.256 176.600 0.116 0.000 0.968 72 E CA 1.092 57.547 56.400 0.092 0.000 0.939 72 E CB 0.131 29.865 29.700 0.057 0.000 0.921 72 E HN 0.762 nan 8.360 nan 0.000 0.477 73 G N 3.341 112.176 108.800 0.058 0.000 2.199 73 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.254 73 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.254 73 G C -0.357 174.491 174.900 -0.086 0.000 0.982 73 G CA 0.368 45.452 45.100 -0.026 0.000 0.632 73 G HN 0.559 nan 8.290 nan 0.000 0.529 74 Y N 0.089 120.394 120.300 0.008 0.000 2.352 74 Y HA 0.564 5.113 4.550 -0.001 0.000 0.326 74 Y C 0.812 176.716 175.900 0.006 0.000 1.166 74 Y CA -0.148 57.957 58.100 0.007 0.000 1.182 74 Y CB 1.936 40.390 38.460 -0.010 0.000 1.216 74 Y HN 0.583 nan 8.280 nan 0.000 0.474 75 V N -0.322 119.689 119.914 0.163 0.000 3.078 75 V HA 0.761 4.881 4.120 -0.001 0.000 0.311 75 V C -1.252 174.881 176.094 0.066 0.000 1.138 75 V CA -1.151 61.201 62.300 0.087 0.000 1.007 75 V CB 1.597 33.448 31.823 0.046 0.000 1.045 75 V HN 0.397 nan 8.190 nan 0.000 0.432 76 V N 3.561 123.501 119.914 0.044 0.000 2.370 76 V HA 0.467 4.587 4.120 -0.001 0.000 0.283 76 V C -0.122 175.996 176.094 0.040 0.000 1.023 76 V CA -0.366 61.962 62.300 0.048 0.000 0.857 76 V CB 1.118 32.951 31.823 0.017 0.000 0.985 76 V HN 0.748 nan 8.190 nan 0.000 0.443 77 L N 4.871 126.099 121.223 0.009 0.000 2.257 77 L HA 0.583 4.922 4.340 -0.001 0.000 0.290 77 L C 1.007 177.933 176.870 0.094 0.000 1.044 77 L CA -0.271 54.553 54.840 -0.028 0.000 0.810 77 L CB 1.157 43.079 42.059 -0.229 0.000 1.193 77 L HN 0.751 nan 8.230 nan 0.000 0.425 78 G N 4.903 113.797 108.800 0.157 0.000 2.380 78 G HA2 0.528 4.488 3.960 -0.001 0.000 0.262 78 G HA3 0.528 4.488 3.960 -0.001 0.000 0.262 78 G C -0.346 174.613 174.900 0.098 0.000 1.243 78 G CA -0.304 44.900 45.100 0.174 0.000 0.865 78 G HN 0.664 nan 8.290 nan 0.000 0.513 79 I N -1.035 119.573 120.570 0.063 0.000 2.689 79 I HA 0.699 4.868 4.170 -0.001 0.000 0.299 79 I C -0.839 175.270 176.117 -0.012 0.000 1.059 79 I CA -1.172 60.129 61.300 0.002 0.000 1.055 79 I CB 2.884 40.858 38.000 -0.042 0.000 1.243 79 I HN 0.422 nan 8.210 nan 0.000 0.425 80 E N 4.656 124.830 120.200 -0.044 0.000 2.145 80 E HA 0.369 4.718 4.350 -0.001 0.000 0.262 80 E C -1.371 175.150 176.600 -0.131 0.000 0.883 80 E CA -0.991 55.386 56.400 -0.038 0.000 0.748 80 E CB 1.880 31.594 29.700 0.024 0.000 1.140 80 E HN 0.689 nan 8.360 nan 0.000 0.417 81 L N 4.890 126.063 121.223 -0.084 0.000 2.453 81 L HA 0.163 4.503 4.340 -0.001 0.000 0.272 81 L C -0.594 176.280 176.870 0.007 0.000 1.182 81 L CA 0.691 55.474 54.840 -0.095 0.000 0.858 81 L CB 0.310 42.334 42.059 -0.059 0.000 1.120 81 L HN 0.665 nan 8.230 nan 0.000 0.474 82 H N 0.000 119.075 119.070 0.008 0.000 2.539 82 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 82 H CA 0.000 56.055 56.048 0.011 0.000 1.023 82 H CB 0.000 29.774 29.762 0.020 0.000 1.292 82 H HN 0.000 nan 8.280 nan 0.000 0.496