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 3fiv_1_B DATA FIRST_RESID 6 DATA SEQUENCE TTTTLEKRPE ILIFVNGYPI KFLLNTGADI TILNRRDFQV KNSIENGRQN DATA SEQUENCE MIGVGGGKRG TNYINVHLEI RDENYKTQXI FGNVCVLEDN SLIQPLLGRD DATA SEQUENCE NMIKFNIRLV M 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.677 174.700 -0.038 0.000 1.109 6 T CA 0.000 62.056 62.100 -0.074 0.000 1.349 6 T CB 0.000 68.768 68.868 -0.167 0.000 0.612 7 T N 0.139 114.664 114.554 -0.049 0.000 2.829 7 T HA 0.778 5.129 4.350 0.000 0.000 0.280 7 T C -0.551 174.132 174.700 -0.028 0.000 0.999 7 T CA -0.636 61.456 62.100 -0.014 0.000 0.983 7 T CB 1.705 70.569 68.868 -0.007 0.000 0.968 7 T HN 0.419 nan 8.240 nan 0.000 0.446 8 T N 3.416 117.977 114.554 0.013 0.000 2.815 8 T HA 0.558 4.908 4.350 0.000 0.000 0.289 8 T C 0.415 175.134 174.700 0.031 0.000 1.000 8 T CA -0.713 61.401 62.100 0.024 0.000 0.958 8 T CB 1.210 70.138 68.868 0.100 0.000 0.944 8 T HN 0.993 nan 8.240 nan 0.000 0.442 9 T N 1.259 115.823 114.554 0.017 0.000 2.882 9 T HA 0.465 4.815 4.350 0.000 0.000 0.287 9 T C 0.935 175.650 174.700 0.026 0.000 1.014 9 T CA -0.854 61.257 62.100 0.018 0.000 1.049 9 T CB 0.593 69.467 68.868 0.010 0.000 1.001 9 T HN 0.448 nan 8.240 nan 0.000 0.525 10 L N 1.305 122.542 121.223 0.024 0.000 2.728 10 L HA 0.171 4.511 4.340 0.000 0.000 0.235 10 L C 2.293 179.175 176.870 0.021 0.000 1.197 10 L CA -0.239 54.617 54.840 0.026 0.000 0.992 10 L CB -0.340 41.734 42.059 0.025 0.000 1.263 10 L HN 0.801 nan 8.230 nan 0.000 0.484 11 E N 0.755 120.966 120.200 0.018 0.000 2.409 11 E HA -0.079 4.271 4.350 0.000 0.000 0.198 11 E C 0.185 176.795 176.600 0.016 0.000 1.024 11 E CA 0.667 57.075 56.400 0.014 0.000 0.861 11 E CB 0.166 29.872 29.700 0.011 0.000 0.788 11 E HN 0.415 nan 8.360 nan 0.000 0.521 12 K N 0.569 120.981 120.400 0.021 0.000 2.395 12 K HA 0.450 4.770 4.320 0.000 0.000 0.247 12 K C -0.365 176.252 176.600 0.029 0.000 0.973 12 K CA -1.047 55.253 56.287 0.022 0.000 0.828 12 K CB 1.956 34.471 32.500 0.024 0.000 1.272 12 K HN -0.161 nan 8.250 nan 0.000 0.439 13 R N 2.393 122.910 120.500 0.028 0.000 2.502 13 R HA 0.035 4.375 4.340 0.000 0.000 0.292 13 R C -2.074 174.252 176.300 0.044 0.000 0.998 13 R CA -1.055 55.064 56.100 0.032 0.000 1.056 13 R CB -0.129 30.188 30.300 0.028 0.000 0.939 13 R HN 0.276 nan 8.270 nan 0.000 0.411 14 P HA 0.065 nan 4.420 nan 0.000 0.279 14 P C -0.985 176.356 177.300 0.067 0.000 1.318 14 P CA 0.066 63.208 63.100 0.070 0.000 0.819 14 P CB 0.832 32.575 31.700 0.073 0.000 0.927 15 E N 3.313 123.560 120.200 0.078 0.000 2.235 15 E HA 0.665 5.015 4.350 0.000 0.000 0.265 15 E C -0.439 176.201 176.600 0.067 0.000 0.940 15 E CA -1.100 55.341 56.400 0.068 0.000 0.819 15 E CB 2.555 32.289 29.700 0.056 0.000 1.206 15 E HN 0.394 nan 8.360 nan 0.000 0.409 16 I N 1.585 122.180 120.570 0.041 0.000 2.644 16 I HA 0.163 4.333 4.170 0.000 0.000 0.291 16 I C -1.636 174.511 176.117 0.049 0.000 1.180 16 I CA -0.894 60.393 61.300 -0.021 0.000 1.040 16 I CB 1.720 39.551 38.000 -0.282 0.000 1.255 16 I HN 0.325 nan 8.210 nan 0.000 0.422 17 L N 8.513 129.768 121.223 0.053 0.000 2.281 17 L HA 0.561 4.901 4.340 0.000 0.000 0.285 17 L C -1.015 175.923 176.870 0.115 0.000 1.074 17 L CA 0.032 54.910 54.840 0.064 0.000 0.817 17 L CB 0.799 42.899 42.059 0.069 0.000 1.168 17 L HN 0.550 nan 8.230 nan 0.000 0.434 18 I N 4.743 125.408 120.570 0.157 0.000 2.582 18 I HA 0.273 4.443 4.170 0.000 0.000 0.292 18 I C -0.961 175.285 176.117 0.216 0.000 1.066 18 I CA -0.605 60.845 61.300 0.251 0.000 1.053 18 I CB 2.376 40.563 38.000 0.312 0.000 1.241 18 I HN 0.330 nan 8.210 nan 0.000 0.421 19 F N 5.230 125.253 119.950 0.123 0.000 2.421 19 F HA 0.319 4.846 4.527 -0.000 0.000 0.358 19 F C 0.222 176.121 175.800 0.165 0.000 1.115 19 F CA -0.473 57.594 58.000 0.111 0.000 1.160 19 F CB 1.180 40.210 39.000 0.050 0.000 1.123 19 F HN -0.026 nan 8.300 nan 0.000 0.508 20 V N 5.092 125.167 119.914 0.268 0.000 2.311 20 V HA 0.216 4.336 4.120 0.000 0.000 0.275 20 V C -0.076 176.166 176.094 0.248 0.000 1.022 20 V CA -0.927 61.548 62.300 0.292 0.000 0.830 20 V CB 0.569 32.591 31.823 0.332 0.000 1.012 20 V HN 0.815 nan 8.190 nan 0.000 0.452 21 N N 4.411 123.236 118.700 0.208 0.000 2.740 21 N HA -0.209 4.531 4.740 0.000 0.000 0.248 21 N C 1.169 176.779 175.510 0.166 0.000 1.062 21 N CA 1.598 54.712 53.050 0.106 0.000 0.704 21 N CB -1.118 37.379 38.487 0.017 0.000 0.968 21 N HN 1.399 nan 8.380 nan 0.000 0.547 22 G N -2.577 106.329 108.800 0.176 0.000 2.176 22 G HA2 -0.340 3.620 3.960 0.000 0.000 0.253 22 G HA3 -0.340 3.620 3.960 0.000 0.000 0.253 22 G C -0.368 174.516 174.900 -0.027 0.000 0.979 22 G CA 0.476 45.636 45.100 0.101 0.000 0.641 22 G HN 0.442 nan 8.290 nan 0.000 0.530 23 Y N 1.085 121.418 120.300 0.055 0.000 2.376 23 Y HA 0.550 5.100 4.550 -0.000 0.000 0.340 23 Y C -2.086 173.582 175.900 -0.387 0.000 0.965 23 Y CA -2.538 55.489 58.100 -0.121 0.000 1.078 23 Y CB 2.355 40.752 38.460 -0.107 0.000 1.193 23 Y HN -0.046 nan 8.280 nan 0.000 0.452 24 P HA 0.185 nan 4.420 nan 0.000 0.276 24 P C -0.760 176.316 177.300 -0.374 0.000 1.243 24 P CA 0.358 62.956 63.100 -0.838 0.000 0.768 24 P CB 1.050 32.254 31.700 -0.827 0.000 0.856 25 I N 2.773 123.148 120.570 -0.325 0.000 2.569 25 I HA 0.319 4.489 4.170 0.000 0.000 0.290 25 I C 0.364 176.280 176.117 -0.334 0.000 1.088 25 I CA -1.060 60.022 61.300 -0.363 0.000 1.047 25 I CB 2.248 39.895 38.000 -0.589 0.000 1.237 25 I HN 0.338 nan 8.210 nan 0.000 0.421 26 K N 5.921 126.150 120.400 -0.285 0.000 2.264 26 K HA 0.495 4.815 4.320 0.000 0.000 0.277 26 K C -1.338 175.145 176.600 -0.194 0.000 1.067 26 K CA -0.163 56.033 56.287 -0.150 0.000 0.900 26 K CB 0.587 33.036 32.500 -0.085 0.000 1.124 26 K HN 0.229 nan 8.250 nan 0.000 0.469 27 F N 3.379 123.307 119.950 -0.037 0.000 2.377 27 F HA 0.319 4.847 4.527 0.002 0.000 0.328 27 F C 0.024 175.807 175.800 -0.028 0.000 1.094 27 F CA -0.965 57.018 58.000 -0.029 0.000 1.093 27 F CB 1.007 39.988 39.000 -0.031 0.000 1.214 27 F HN 0.360 nan 8.300 nan 0.000 0.518 28 L N 3.856 125.208 121.223 0.215 0.000 2.264 28 L HA 0.403 4.743 4.340 0.000 0.000 0.289 28 L C -0.817 176.113 176.870 0.101 0.000 1.044 28 L CA -0.195 54.714 54.840 0.116 0.000 0.807 28 L CB 0.349 42.456 42.059 0.080 0.000 1.192 28 L HN 0.414 nan 8.230 nan 0.000 0.425 29 L N 6.021 127.275 121.223 0.052 0.000 2.530 29 L HA 0.167 4.507 4.340 0.000 0.000 0.273 29 L C 0.334 177.217 176.870 0.023 0.000 1.141 29 L CA 0.417 55.264 54.840 0.010 0.000 0.905 29 L CB -0.221 41.832 42.059 -0.010 0.000 1.202 29 L HN 0.737 nan 8.230 nan 0.000 0.473 30 N N 1.694 120.405 118.700 0.018 0.000 2.573 30 N HA 0.095 4.835 4.740 0.000 0.000 0.262 30 N C 0.975 176.492 175.510 0.012 0.000 1.029 30 N CA -0.251 52.811 53.050 0.021 0.000 0.882 30 N CB 1.165 39.670 38.487 0.030 0.000 1.204 30 N HN 0.625 nan 8.380 nan 0.000 0.519 31 T N -0.411 114.151 114.554 0.013 0.000 3.051 31 T HA -0.007 4.343 4.350 0.000 0.000 0.269 31 T C 1.507 176.212 174.700 0.009 0.000 1.127 31 T CA 0.715 62.821 62.100 0.011 0.000 1.107 31 T CB -0.038 68.838 68.868 0.014 0.000 0.898 31 T HN 0.430 nan 8.240 nan 0.000 0.517 32 G N 0.357 109.164 108.800 0.011 0.000 3.141 32 G HA2 0.550 4.510 3.960 0.000 0.000 0.218 32 G HA3 0.550 4.510 3.960 0.000 0.000 0.218 32 G C 0.278 175.183 174.900 0.008 0.000 1.170 32 G CA -0.026 45.080 45.100 0.009 0.000 0.769 32 G HN 0.801 nan 8.290 nan 0.000 0.546 33 A N 0.153 122.978 122.820 0.007 0.000 2.318 33 A HA 0.557 4.877 4.320 0.000 0.000 0.317 33 A C 0.500 178.083 177.584 -0.002 0.000 1.159 33 A CA -0.525 51.515 52.037 0.005 0.000 0.799 33 A CB 1.118 20.125 19.000 0.011 0.000 1.194 33 A HN 0.021 nan 8.150 nan 0.000 0.479 34 D N 1.119 121.516 120.400 -0.004 0.000 2.183 34 D HA 0.003 4.643 4.640 0.000 0.000 0.203 34 D C 0.849 177.140 176.300 -0.015 0.000 0.969 34 D CA 1.817 55.811 54.000 -0.009 0.000 0.842 34 D CB 0.047 40.842 40.800 -0.009 0.000 0.957 34 D HN 0.752 nan 8.370 nan 0.000 0.484 35 I N -3.145 117.417 120.570 -0.013 0.000 3.042 35 I HA 0.372 4.542 4.170 0.000 0.000 0.310 35 I C -0.534 175.572 176.117 -0.017 0.000 1.117 35 I CA -0.917 60.371 61.300 -0.020 0.000 1.003 35 I CB 2.272 40.262 38.000 -0.017 0.000 1.228 35 I HN -0.446 nan 8.210 nan 0.000 0.443 36 T N 5.283 119.818 114.554 -0.030 0.000 2.794 36 T HA 0.602 4.952 4.350 0.000 0.000 0.296 36 T C -0.086 174.627 174.700 0.022 0.000 0.949 36 T CA -0.131 61.953 62.100 -0.027 0.000 1.101 36 T CB 0.305 69.114 68.868 -0.097 0.000 0.905 36 T HN 0.556 nan 8.240 nan 0.000 0.516 37 I N 2.176 122.793 120.570 0.078 0.000 2.730 37 I HA 0.875 5.045 4.170 0.000 0.000 0.298 37 I C -1.094 175.090 176.117 0.113 0.000 1.089 37 I CA -1.531 59.808 61.300 0.065 0.000 1.041 37 I CB 2.132 40.152 38.000 0.034 0.000 1.235 37 I HN 0.638 nan 8.210 nan 0.000 0.423 38 L N 1.553 122.803 121.223 0.046 0.000 2.540 38 L HA 0.667 5.007 4.340 0.000 0.000 0.256 38 L C -1.343 175.521 176.870 -0.010 0.000 1.001 38 L CA -0.884 53.970 54.840 0.023 0.000 0.843 38 L CB 2.077 44.156 42.059 0.035 0.000 1.436 38 L HN 0.552 nan 8.230 nan 0.000 0.410 39 N N 1.155 119.847 118.700 -0.013 0.000 2.482 39 N HA 0.114 4.854 4.740 0.000 0.000 0.260 39 N C 0.647 176.168 175.510 0.019 0.000 1.236 39 N CA -0.335 52.713 53.050 -0.003 0.000 0.938 39 N CB 1.312 39.792 38.487 -0.012 0.000 1.128 39 N HN 0.680 nan 8.380 nan 0.000 0.448 40 R N 2.302 122.821 120.500 0.032 0.000 2.127 40 R HA -0.139 4.201 4.340 0.000 0.000 0.238 40 R C 1.871 178.203 176.300 0.052 0.000 1.134 40 R CA 1.631 57.773 56.100 0.070 0.000 0.975 40 R CB -0.201 30.137 30.300 0.064 0.000 0.865 40 R HN 0.705 nan 8.270 nan 0.000 0.447 41 R N -0.683 119.824 120.500 0.011 0.000 2.193 41 R HA -0.051 4.289 4.340 0.000 0.000 0.229 41 R C 0.424 176.696 176.300 -0.046 0.000 1.110 41 R CA 1.709 57.796 56.100 -0.022 0.000 0.988 41 R CB -0.245 30.038 30.300 -0.028 0.000 0.871 41 R HN 0.164 nan 8.270 nan 0.000 0.458 42 D N -0.246 120.141 120.400 -0.021 0.000 2.349 42 D HA 0.038 4.678 4.640 0.000 0.000 0.214 42 D C -0.691 175.608 176.300 -0.003 0.000 1.063 42 D CA 0.235 54.206 54.000 -0.047 0.000 0.847 42 D CB 0.126 40.891 40.800 -0.058 0.000 0.933 42 D HN 0.101 nan 8.370 nan 0.000 0.513 43 F N 2.232 122.080 119.950 -0.168 0.000 2.415 43 F HA 0.290 4.817 4.527 0.000 0.000 0.348 43 F C -0.269 175.385 175.800 -0.244 0.000 1.119 43 F CA -0.768 57.120 58.000 -0.188 0.000 1.069 43 F CB 1.025 39.921 39.000 -0.173 0.000 1.124 43 F HN -0.358 nan 8.300 nan 0.000 0.472 44 Q N 5.923 125.149 119.800 -0.955 0.000 2.368 44 Q HA 0.253 4.593 4.340 0.000 0.000 0.256 44 Q C 0.976 176.251 176.000 -1.208 0.000 0.980 44 Q CA -0.243 55.044 55.803 -0.860 0.000 0.887 44 Q CB 1.645 30.023 28.738 -0.600 0.000 1.221 44 Q HN 0.696 nan 8.270 nan 0.000 0.458 45 V N 2.639 121.940 119.914 -1.021 0.000 2.343 45 V HA -0.315 3.805 4.120 0.000 0.000 0.247 45 V C 1.251 177.135 176.094 -0.350 0.000 1.051 45 V CA 1.639 63.471 62.300 -0.780 0.000 1.036 45 V CB -0.545 31.077 31.823 -0.335 0.000 0.654 45 V HN 0.868 nan 8.190 nan 0.000 0.451 46 K N -0.727 119.531 120.400 -0.237 0.000 1.691 46 K HA -0.335 3.986 4.320 0.000 0.000 0.123 46 K C 0.926 177.520 176.600 -0.010 0.000 1.045 46 K CA 1.963 58.191 56.287 -0.100 0.000 0.330 46 K CB -1.232 31.211 32.500 -0.096 0.000 0.652 46 K HN 0.393 nan 8.250 nan 0.000 0.869 47 N N 1.275 120.003 118.700 0.047 0.000 2.322 47 N HA 0.055 4.795 4.740 0.000 0.000 0.194 47 N C -0.444 175.183 175.510 0.195 0.000 1.126 47 N CA 0.230 53.355 53.050 0.124 0.000 0.845 47 N CB 0.397 38.980 38.487 0.160 0.000 0.976 47 N HN 0.199 nan 8.380 nan 0.000 0.475 48 S N 1.094 116.922 115.700 0.213 0.000 2.576 48 S HA 0.334 4.804 4.470 0.000 0.000 0.276 48 S C 0.595 175.418 174.600 0.370 0.000 1.339 48 S CA -0.306 58.091 58.200 0.327 0.000 1.039 48 S CB 0.848 64.299 63.200 0.420 0.000 0.902 48 S HN 0.117 nan 8.310 nan 0.000 0.516 49 I N 0.847 121.622 120.570 0.341 0.000 2.412 49 I HA 0.405 4.575 4.170 0.000 0.000 0.296 49 I C 0.454 176.645 176.117 0.123 0.000 0.987 49 I CA -0.726 60.715 61.300 0.235 0.000 1.180 49 I CB 0.968 39.042 38.000 0.123 0.000 1.340 49 I HN 0.498 nan 8.210 nan 0.000 0.455 50 E N 4.980 125.148 120.200 -0.053 0.000 2.413 50 E HA -0.024 4.326 4.350 0.000 0.000 0.263 50 E C -0.336 176.124 176.600 -0.233 0.000 1.015 50 E CA 0.250 56.381 56.400 -0.449 0.000 0.916 50 E CB 0.609 30.113 29.700 -0.327 0.000 0.947 50 E HN 0.740 nan 8.360 nan 0.000 0.440 51 N N 2.774 121.313 118.700 -0.269 0.000 2.536 51 N HA 0.159 4.899 4.740 0.000 0.000 0.286 51 N C -0.379 175.057 175.510 -0.124 0.000 1.577 51 N CA 0.507 53.475 53.050 -0.136 0.000 0.883 51 N CB 0.409 38.845 38.487 -0.086 0.000 1.390 51 N HN 0.727 nan 8.380 nan 0.000 0.491 52 G N 1.213 109.926 108.800 -0.145 0.000 2.631 52 G HA2 -0.176 3.784 3.960 0.000 0.000 0.504 52 G HA3 -0.176 3.784 3.960 0.000 0.000 0.504 52 G C -1.205 173.632 174.900 -0.105 0.000 1.306 52 G CA -0.853 44.185 45.100 -0.103 0.000 0.897 52 G HN 0.219 nan 8.290 nan 0.000 0.520 53 R N -0.116 120.344 120.500 -0.067 0.000 2.573 53 R HA 0.754 5.094 4.340 0.000 0.000 0.272 53 R C 0.072 176.348 176.300 -0.040 0.000 1.009 53 R CA -0.626 55.444 56.100 -0.050 0.000 1.059 53 R CB 1.485 31.765 30.300 -0.033 0.000 1.112 53 R HN 0.885 nan 8.270 nan 0.000 0.517 54 Q N 0.981 120.763 119.800 -0.030 0.000 2.315 54 Q HA 0.337 4.677 4.340 0.000 0.000 0.273 54 Q C -1.646 174.344 176.000 -0.015 0.000 1.053 54 Q CA -0.477 55.312 55.803 -0.024 0.000 0.817 54 Q CB 1.646 30.368 28.738 -0.026 0.000 1.326 54 Q HN 0.486 nan 8.270 nan 0.000 0.423 55 N N 2.897 121.589 118.700 -0.013 0.000 2.473 55 N HA 0.721 5.461 4.740 0.000 0.000 0.291 55 N C -0.879 174.626 175.510 -0.007 0.000 1.083 55 N CA -0.392 52.653 53.050 -0.009 0.000 0.951 55 N CB 1.162 39.644 38.487 -0.008 0.000 1.164 55 N HN 0.698 nan 8.380 nan 0.000 0.480 56 M N 0.082 119.680 119.600 -0.004 0.000 2.575 56 M HA 0.622 5.103 4.480 0.000 0.000 0.284 56 M C -1.844 174.455 176.300 -0.001 0.000 1.253 56 M CA -0.825 54.473 55.300 -0.003 0.000 0.861 56 M CB 1.996 34.595 32.600 -0.001 0.000 1.733 56 M HN 0.124 nan 8.290 nan 0.000 0.462 57 I N 1.304 121.874 120.570 0.000 0.000 2.533 57 I HA 0.805 4.975 4.170 0.000 0.000 0.290 57 I C 0.065 176.184 176.117 0.003 0.000 1.056 57 I CA -0.168 61.133 61.300 0.001 0.000 1.057 57 I CB 1.517 39.517 38.000 0.000 0.000 1.240 57 I HN 1.029 nan 8.210 nan 0.000 0.423 58 G N 3.755 112.558 108.800 0.004 0.000 3.105 58 G HA2 0.509 4.469 3.960 0.000 0.000 0.277 58 G HA3 0.509 4.469 3.960 0.000 0.000 0.277 58 G C 0.465 175.368 174.900 0.005 0.000 1.375 58 G CA -0.356 44.747 45.100 0.005 0.000 0.962 58 G HN 0.265 nan 8.290 nan 0.000 0.541 59 V N 0.548 120.465 119.914 0.005 0.000 2.759 59 V HA 0.031 4.151 4.120 0.000 0.000 0.256 59 V C 2.528 178.624 176.094 0.004 0.000 1.080 59 V CA 2.318 64.621 62.300 0.005 0.000 1.101 59 V CB -0.126 31.700 31.823 0.006 0.000 0.698 59 V HN 0.818 nan 8.190 nan 0.000 0.477 60 G N -1.544 107.259 108.800 0.004 0.000 3.088 60 G HA2 0.515 4.475 3.960 0.000 0.000 0.217 60 G HA3 0.515 4.475 3.960 0.000 0.000 0.217 60 G C 0.569 175.471 174.900 0.003 0.000 1.159 60 G CA 0.735 45.837 45.100 0.003 0.000 0.760 60 G HN 0.822 nan 8.290 nan 0.000 0.550 61 G N -1.499 107.302 108.800 0.003 0.000 2.288 61 G HA2 0.488 4.448 3.960 0.000 0.000 0.227 61 G HA3 0.488 4.448 3.960 0.000 0.000 0.227 61 G C -0.256 174.645 174.900 0.002 0.000 1.339 61 G CA -0.006 45.095 45.100 0.002 0.000 1.057 61 G HN 0.902 nan 8.290 nan 0.000 0.470 62 G N -0.718 108.082 108.800 0.001 0.000 2.568 62 G HA2 0.725 4.685 3.960 0.000 0.000 0.313 62 G HA3 0.725 4.685 3.960 0.000 0.000 0.313 62 G C -1.176 173.725 174.900 0.001 0.000 1.227 62 G CA -0.384 44.717 45.100 0.001 0.000 0.979 62 G HN 0.500 nan 8.290 nan 0.000 0.486 63 K N -0.572 119.829 120.400 0.001 0.000 2.533 63 K HA 0.488 4.808 4.320 0.000 0.000 0.272 63 K C -1.042 175.558 176.600 -0.000 0.000 0.985 63 K CA -0.879 55.409 56.287 0.002 0.000 0.876 63 K CB 3.052 35.554 32.500 0.003 0.000 1.452 63 K HN 0.678 nan 8.250 nan 0.000 0.439 64 R N -0.214 120.286 120.500 0.001 0.000 2.670 64 R HA 0.716 5.056 4.340 0.000 0.000 0.289 64 R C -0.498 175.803 176.300 0.000 0.000 0.965 64 R CA -0.467 55.632 56.100 -0.002 0.000 0.899 64 R CB 1.638 31.937 30.300 -0.002 0.000 1.173 64 R HN 0.755 nan 8.270 nan 0.000 0.456 65 G N 0.481 109.278 108.800 -0.004 0.000 2.798 65 G HA2 0.465 4.425 3.960 0.000 0.000 0.286 65 G HA3 0.465 4.425 3.960 0.000 0.000 0.286 65 G C -1.390 173.505 174.900 -0.009 0.000 1.389 65 G CA -0.535 44.566 45.100 0.000 0.000 0.894 65 G HN 0.470 nan 8.290 nan 0.000 0.488 66 T N 1.700 116.255 114.554 0.003 0.000 2.779 66 T HA 0.435 4.785 4.350 0.000 0.000 0.280 66 T C -0.276 174.380 174.700 -0.073 0.000 0.987 66 T CA -0.667 61.407 62.100 -0.044 0.000 0.966 66 T CB 1.074 69.946 68.868 0.007 0.000 0.933 66 T HN 0.383 nan 8.240 nan 0.000 0.442 67 N N 1.885 120.489 118.700 -0.160 0.000 2.524 67 N HA 0.416 5.157 4.740 0.000 0.000 0.283 67 N C -1.225 174.098 175.510 -0.311 0.000 1.142 67 N CA -0.201 52.770 53.050 -0.132 0.000 0.984 67 N CB 0.963 39.392 38.487 -0.096 0.000 1.155 67 N HN 0.546 nan 8.380 nan 0.000 0.467 68 Y N 0.246 120.516 120.300 -0.050 0.000 2.442 68 Y HA 0.470 5.020 4.550 -0.000 0.000 0.344 68 Y C 0.415 176.338 175.900 0.038 0.000 0.976 68 Y CA -0.972 57.140 58.100 0.020 0.000 1.040 68 Y CB 1.420 39.908 38.460 0.047 0.000 1.228 68 Y HN 0.361 nan 8.280 nan 0.000 0.451 69 I N -0.869 119.822 120.570 0.202 0.000 3.133 69 I HA 0.679 4.849 4.170 0.000 0.000 0.311 69 I C 0.058 176.303 176.117 0.214 0.000 1.072 69 I CA -1.292 60.099 61.300 0.152 0.000 1.015 69 I CB 1.824 39.873 38.000 0.081 0.000 1.233 69 I HN 0.687 nan 8.210 nan 0.000 0.473 70 N N 0.924 119.740 118.700 0.193 0.000 2.758 70 N HA -0.132 4.609 4.740 0.000 0.000 0.248 70 N C -1.348 174.350 175.510 0.314 0.000 1.076 70 N CA 0.619 53.828 53.050 0.265 0.000 0.696 70 N CB -0.999 37.629 38.487 0.236 0.000 0.979 70 N HN 0.538 nan 8.380 nan 0.000 0.550 71 V N 1.745 121.804 119.914 0.241 0.000 2.439 71 V HA 0.273 4.393 4.120 0.000 0.000 0.282 71 V C 0.482 176.606 176.094 0.050 0.000 1.039 71 V CA -0.526 61.925 62.300 0.252 0.000 0.913 71 V CB 1.173 33.158 31.823 0.271 0.000 0.983 71 V HN 0.315 nan 8.190 nan 0.000 0.460 72 H N 4.890 123.896 119.070 -0.107 0.000 2.742 72 H HA 0.521 5.077 4.556 0.001 0.000 0.302 72 H C -0.382 174.898 175.328 -0.081 0.000 1.069 72 H CA -0.080 55.765 56.048 -0.338 0.000 1.446 72 H CB 0.374 29.952 29.762 -0.307 0.000 1.462 72 H HN 0.434 nan 8.280 nan 0.000 0.499 73 L N 3.285 124.518 121.223 0.016 0.000 2.343 73 L HA 0.359 4.699 4.340 0.000 0.000 0.278 73 L C -0.110 176.913 176.870 0.254 0.000 0.996 73 L CA -0.433 54.525 54.840 0.196 0.000 0.831 73 L CB 1.587 43.779 42.059 0.221 0.000 1.232 73 L HN 0.615 nan 8.230 nan 0.000 0.413 74 E N 4.307 124.662 120.200 0.259 0.000 2.191 74 E HA 0.459 4.809 4.350 0.000 0.000 0.263 74 E C -1.021 175.683 176.600 0.174 0.000 0.881 74 E CA -0.676 55.843 56.400 0.199 0.000 0.757 74 E CB 1.645 31.407 29.700 0.103 0.000 1.147 74 E HN 0.495 nan 8.360 nan 0.000 0.414 75 I N 4.348 124.945 120.570 0.044 0.000 2.416 75 I HA 0.236 4.406 4.170 0.000 0.000 0.288 75 I C 0.432 176.575 176.117 0.043 0.000 1.051 75 I CA -0.211 61.061 61.300 -0.046 0.000 1.375 75 I CB 0.520 38.376 38.000 -0.241 0.000 1.407 75 I HN 0.311 nan 8.210 nan 0.000 0.516 76 R N 4.938 125.514 120.500 0.127 0.000 2.644 76 R HA 0.265 4.605 4.340 0.000 0.000 0.271 76 R C -1.342 175.049 176.300 0.152 0.000 1.687 76 R CA -0.366 55.793 56.100 0.098 0.000 1.655 76 R CB 0.460 30.771 30.300 0.017 0.000 1.285 76 R HN 0.592 nan 8.270 nan 0.000 0.643 77 D N 0.021 120.495 120.400 0.123 0.000 2.649 77 D HA 0.205 4.845 4.640 0.000 0.000 0.249 77 D C 0.969 177.346 176.300 0.129 0.000 1.112 77 D CA 0.143 54.234 54.000 0.151 0.000 0.850 77 D CB 1.779 42.707 40.800 0.213 0.000 1.399 77 D HN 0.362 nan 8.370 nan 0.000 0.503 78 E N 2.985 123.240 120.200 0.091 0.000 2.130 78 E HA -0.250 4.100 4.350 0.000 0.000 0.196 78 E C 1.357 177.964 176.600 0.010 0.000 0.998 78 E CA 1.825 58.252 56.400 0.045 0.000 0.806 78 E CB -0.924 28.795 29.700 0.031 0.000 0.738 78 E HN 0.682 nan 8.360 nan 0.000 0.459 79 N N -1.546 117.157 118.700 0.005 0.000 2.461 79 N HA 0.170 4.910 4.740 0.000 0.000 0.188 79 N C -0.536 174.705 175.510 -0.448 0.000 1.134 79 N CA 0.219 53.148 53.050 -0.201 0.000 0.878 79 N CB 0.153 38.479 38.487 -0.269 0.000 0.972 79 N HN 0.509 nan 8.380 nan 0.000 0.456 80 Y N 0.066 120.354 120.300 -0.019 0.000 2.605 80 Y HA 0.297 4.847 4.550 -0.001 0.000 0.343 80 Y C 0.070 175.952 175.900 -0.029 0.000 1.036 80 Y CA -1.358 56.722 58.100 -0.033 0.000 1.065 80 Y CB 1.071 39.493 38.460 -0.064 0.000 1.288 80 Y HN -0.318 nan 8.280 nan 0.000 0.481 81 K N 1.043 121.531 120.400 0.148 0.000 2.350 81 K HA 0.123 4.444 4.320 0.000 0.000 0.279 81 K C -0.083 176.559 176.600 0.071 0.000 1.027 81 K CA -0.074 56.262 56.287 0.082 0.000 0.969 81 K CB 0.821 33.365 32.500 0.075 0.000 0.954 81 K HN 0.773 nan 8.250 nan 0.000 0.474 82 T N 3.212 117.796 114.554 0.049 0.000 2.851 82 T HA 0.163 4.513 4.350 0.000 0.000 0.298 82 T C -0.594 174.140 174.700 0.056 0.000 0.977 82 T CA 0.033 62.155 62.100 0.036 0.000 1.126 82 T CB 0.601 69.479 68.868 0.017 0.000 0.916 82 T HN 0.710 nan 8.240 nan 0.000 0.529 86 F N 2.306 122.164 119.950 -0.152 0.000 2.415 86 F HA 0.881 5.408 4.527 -0.001 0.000 0.348 86 F C 0.905 176.629 175.800 -0.128 0.000 1.119 86 F CA 0.158 58.060 58.000 -0.164 0.000 1.069 86 F CB 1.761 40.642 39.000 -0.198 0.000 1.124 86 F HN 0.796 nan 8.300 nan 0.000 0.472 87 G N 2.105 110.924 108.800 0.030 0.000 3.021 87 G HA2 0.432 4.392 3.960 0.000 0.000 0.290 87 G HA3 0.432 4.392 3.960 0.000 0.000 0.290 87 G C -1.368 173.554 174.900 0.037 0.000 1.291 87 G CA -0.889 44.203 45.100 -0.014 0.000 0.834 87 G HN 0.382 nan 8.290 nan 0.000 0.564 88 N N -0.534 118.170 118.700 0.006 0.000 2.384 88 N HA 0.689 5.429 4.740 0.000 0.000 0.301 88 N C -0.609 174.908 175.510 0.012 0.000 1.133 88 N CA -0.374 52.693 53.050 0.029 0.000 0.853 88 N CB 2.204 40.694 38.487 0.004 0.000 1.241 88 N HN 0.846 nan 8.380 nan 0.000 0.502 89 V N -2.607 117.314 119.914 0.012 0.000 2.971 89 V HA 0.628 4.749 4.120 0.000 0.000 0.309 89 V C -0.864 175.195 176.094 -0.059 0.000 1.130 89 V CA -0.893 61.378 62.300 -0.048 0.000 0.964 89 V CB 1.447 33.194 31.823 -0.126 0.000 1.029 89 V HN 0.774 nan 8.190 nan 0.000 0.427 90 C N 4.086 123.352 119.300 -0.056 0.000 2.345 90 C HA 0.843 5.303 4.460 0.000 0.000 0.323 90 C C -0.145 174.808 174.990 -0.061 0.000 1.276 90 C CA -0.084 58.912 59.018 -0.036 0.000 1.543 90 C CB 0.375 28.104 27.740 -0.020 0.000 2.211 90 C HN 0.953 nan 8.230 nan 0.000 0.493 91 V N 7.489 127.373 119.914 -0.050 0.000 2.472 91 V HA 0.400 4.520 4.120 0.000 0.000 0.290 91 V C 0.009 176.107 176.094 0.006 0.000 1.037 91 V CA -0.376 61.891 62.300 -0.056 0.000 0.908 91 V CB 1.674 33.448 31.823 -0.082 0.000 0.985 91 V HN 0.739 nan 8.190 nan 0.000 0.454 92 L N 4.557 125.782 121.223 0.004 0.000 2.255 92 L HA 0.399 4.739 4.340 0.000 0.000 0.289 92 L C 1.211 178.095 176.870 0.022 0.000 1.046 92 L CA -0.482 54.366 54.840 0.013 0.000 0.816 92 L CB 1.205 43.268 42.059 0.007 0.000 1.197 92 L HN 0.652 nan 8.230 nan 0.000 0.427 93 E N 1.724 121.941 120.200 0.030 0.000 2.338 93 E HA -0.166 4.184 4.350 0.000 0.000 0.197 93 E C 0.976 177.589 176.600 0.022 0.000 1.007 93 E CA 0.807 57.227 56.400 0.034 0.000 0.849 93 E CB 0.074 29.797 29.700 0.038 0.000 0.774 93 E HN 0.719 nan 8.360 nan 0.000 0.506 94 D N -0.233 120.176 120.400 0.015 0.000 2.339 94 D HA -0.069 4.571 4.640 0.000 0.000 0.217 94 D C 0.015 176.318 176.300 0.005 0.000 1.050 94 D CA -0.166 53.839 54.000 0.009 0.000 0.856 94 D CB -0.319 40.486 40.800 0.007 0.000 0.922 94 D HN -0.174 nan 8.370 nan 0.000 0.518 95 N N 0.168 118.871 118.700 0.005 0.000 2.721 95 N HA -0.196 4.544 4.740 0.000 0.000 0.249 95 N C 0.482 175.990 175.510 -0.004 0.000 1.072 95 N CA 1.066 54.115 53.050 -0.001 0.000 0.710 95 N CB -1.710 36.775 38.487 -0.004 0.000 0.993 95 N HN 0.520 nan 8.380 nan 0.000 0.547 96 S N -1.645 114.054 115.700 -0.001 0.000 2.575 96 S HA 0.147 4.617 4.470 0.000 0.000 0.215 96 S C 0.829 175.427 174.600 -0.003 0.000 0.966 96 S CA -0.375 57.824 58.200 -0.002 0.000 0.911 96 S CB 0.660 63.860 63.200 0.001 0.000 0.780 96 S HN 0.360 nan 8.310 nan 0.000 0.514 97 L N 2.625 123.845 121.223 -0.004 0.000 2.462 97 L HA 0.185 4.525 4.340 0.000 0.000 0.272 97 L C 1.277 178.142 176.870 -0.009 0.000 1.166 97 L CA -0.276 54.562 54.840 -0.003 0.000 0.880 97 L CB 0.535 42.593 42.059 -0.001 0.000 1.142 97 L HN 0.256 nan 8.230 nan 0.000 0.473 98 I N 2.076 122.643 120.570 -0.005 0.000 2.353 98 I HA -0.132 4.038 4.170 0.000 0.000 0.248 98 I C 0.783 176.891 176.117 -0.016 0.000 1.119 98 I CA 1.099 62.394 61.300 -0.009 0.000 1.417 98 I CB -0.219 37.779 38.000 -0.003 0.000 1.078 98 I HN 0.696 nan 8.210 nan 0.000 0.421 99 Q N 0.052 119.845 119.800 -0.011 0.000 2.353 99 Q HA 0.417 4.757 4.340 0.000 0.000 0.275 99 Q C -2.802 173.194 176.000 -0.007 0.000 1.029 99 Q CA -1.404 54.387 55.803 -0.020 0.000 0.848 99 Q CB 2.967 31.703 28.738 -0.002 0.000 1.390 99 Q HN -0.188 nan 8.270 nan 0.000 0.401 100 P HA 0.186 nan 4.420 nan 0.000 0.271 100 P C -1.144 176.291 177.300 0.225 0.000 1.216 100 P CA 0.124 63.216 63.100 -0.013 0.000 0.776 100 P CB 0.471 31.913 31.700 -0.431 0.000 0.881 101 L N 3.305 124.723 121.223 0.325 0.000 2.333 101 L HA 0.450 4.790 4.340 0.000 0.000 0.280 101 L C -0.246 176.745 176.870 0.201 0.000 1.004 101 L CA -0.999 53.992 54.840 0.251 0.000 0.820 101 L CB 1.516 43.643 42.059 0.114 0.000 1.247 101 L HN 0.213 nan 8.230 nan 0.000 0.416 102 L N 2.984 124.236 121.223 0.048 0.000 2.255 102 L HA 0.604 4.944 4.340 0.000 0.000 0.289 102 L C 0.532 177.355 176.870 -0.080 0.000 1.046 102 L CA 0.280 54.990 54.840 -0.218 0.000 0.816 102 L CB 0.964 42.812 42.059 -0.352 0.000 1.197 102 L HN 0.616 nan 8.230 nan 0.000 0.427 103 G N 3.650 112.408 108.800 -0.069 0.000 2.537 103 G HA2 0.270 4.230 3.960 0.000 0.000 0.297 103 G HA3 0.270 4.230 3.960 0.000 0.000 0.297 103 G C 0.620 175.500 174.900 -0.033 0.000 1.310 103 G CA -0.578 44.502 45.100 -0.034 0.000 1.027 103 G HN 0.679 nan 8.290 nan 0.000 0.505 104 R N -0.263 120.225 120.500 -0.021 0.000 2.127 104 R HA -0.115 4.225 4.340 0.000 0.000 0.238 104 R C 2.259 178.540 176.300 -0.032 0.000 1.134 104 R CA 1.634 57.724 56.100 -0.018 0.000 0.975 104 R CB -0.222 30.071 30.300 -0.011 0.000 0.865 104 R HN 0.739 nan 8.270 nan 0.000 0.447 105 D N 0.652 121.027 120.400 -0.041 0.000 2.133 105 D HA -0.225 4.416 4.640 0.000 0.000 0.192 105 D C 1.202 177.449 176.300 -0.088 0.000 1.001 105 D CA 1.529 55.496 54.000 -0.056 0.000 0.844 105 D CB -0.597 40.173 40.800 -0.051 0.000 0.944 105 D HN 0.141 nan 8.370 nan 0.000 0.447 106 N N -0.598 118.041 118.700 -0.102 0.000 2.409 106 N HA 0.114 4.854 4.740 0.000 0.000 0.174 106 N C 1.982 177.429 175.510 -0.105 0.000 1.037 106 N CA 0.276 53.221 53.050 -0.175 0.000 0.898 106 N CB -0.064 38.321 38.487 -0.170 0.000 1.010 106 N HN 0.289 nan 8.380 nan 0.000 0.445 107 M N 0.545 120.154 119.600 0.014 0.000 2.159 107 M HA -0.063 4.417 4.480 0.000 0.000 0.263 107 M C 1.919 178.252 176.300 0.056 0.000 1.063 107 M CA 1.216 56.575 55.300 0.098 0.000 1.110 107 M CB -0.333 32.296 32.600 0.048 0.000 1.374 107 M HN 0.045 nan 8.290 nan 0.000 0.411 108 I N 0.409 120.975 120.570 -0.008 0.000 2.163 108 I HA -0.332 3.838 4.170 0.000 0.000 0.243 108 I C 2.310 178.403 176.117 -0.040 0.000 1.085 108 I CA 1.538 62.828 61.300 -0.017 0.000 1.347 108 I CB -0.376 37.604 38.000 -0.032 0.000 1.044 108 I HN 0.287 nan 8.210 nan 0.000 0.408 109 K N -0.054 120.272 120.400 -0.125 0.000 2.211 109 K HA -0.110 4.210 4.320 0.000 0.000 0.203 109 K C 1.593 178.084 176.600 -0.181 0.000 1.050 109 K CA 1.247 57.413 56.287 -0.202 0.000 0.945 109 K CB -0.080 32.209 32.500 -0.351 0.000 0.732 109 K HN 0.193 nan 8.250 nan 0.000 0.451 110 F N 0.822 120.758 119.950 -0.024 0.000 2.765 110 F HA 0.105 4.632 4.527 -0.000 0.000 0.302 110 F C 0.504 176.302 175.800 -0.003 0.000 1.111 110 F CA -0.196 57.792 58.000 -0.020 0.000 1.359 110 F CB -0.563 38.407 39.000 -0.051 0.000 1.097 110 F HN 0.140 nan 8.300 nan 0.000 0.577 111 N N 1.272 120.062 118.700 0.150 0.000 2.756 111 N HA -0.217 4.523 4.740 0.000 0.000 0.248 111 N C -0.498 175.072 175.510 0.101 0.000 1.062 111 N CA -0.148 52.961 53.050 0.098 0.000 0.696 111 N CB -0.968 37.569 38.487 0.083 0.000 0.946 111 N HN 0.169 nan 8.380 nan 0.000 0.548 112 I N 1.194 121.825 120.570 0.103 0.000 2.365 112 I HA 0.317 4.487 4.170 0.000 0.000 0.291 112 I C 0.701 176.854 176.117 0.060 0.000 1.004 112 I CA -0.121 61.229 61.300 0.083 0.000 1.311 112 I CB 1.310 39.352 38.000 0.069 0.000 1.401 112 I HN 0.150 nan 8.210 nan 0.000 0.491 113 R N 4.890 125.423 120.500 0.055 0.000 2.837 113 R HA 0.672 5.012 4.340 0.000 0.000 0.271 113 R C -1.367 174.956 176.300 0.039 0.000 0.993 113 R CA -0.744 55.381 56.100 0.041 0.000 0.931 113 R CB 2.035 32.358 30.300 0.038 0.000 1.206 113 R HN 0.473 nan 8.270 nan 0.000 0.474 114 L N 1.478 122.719 121.223 0.030 0.000 2.325 114 L HA 0.628 4.968 4.340 0.000 0.000 0.279 114 L C -0.835 176.049 176.870 0.024 0.000 1.054 114 L CA -0.842 54.014 54.840 0.028 0.000 0.804 114 L CB 1.714 43.786 42.059 0.022 0.000 1.200 114 L HN 0.261 nan 8.230 nan 0.000 0.436 115 V N 4.166 124.095 119.914 0.024 0.000 2.623 115 V HA 0.448 4.568 4.120 0.000 0.000 0.304 115 V C -0.194 175.910 176.094 0.016 0.000 1.054 115 V CA -0.430 61.882 62.300 0.020 0.000 0.882 115 V CB 1.962 33.798 31.823 0.021 0.000 1.002 115 V HN 0.763 nan 8.190 nan 0.000 0.424 116 M N 0.000 119.608 119.600 0.013 0.000 2.572 116 M HA 0.000 4.480 4.480 0.000 0.000 0.227 116 M CA 0.000 55.307 55.300 0.011 0.000 0.988 116 M CB 0.000 32.606 32.600 0.010 0.000 1.302 116 M HN 0.000 nan 8.290 nan 0.000 0.411