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 2vtx_1_H DATA FIRST_RESID 16 DATA SEQUENCE DLIWGCELNE QNKTFEFKVX XXXXXXEHQL ALRTVCLGDK AKDEFHIVEI DATA SEQUENCE VDQEEGAEKS VPIATLKPSI LPMATMVGIE LDPPVTFRLK AGSGPLYISG DATA SEQUENCE QH 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 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.362 176.300 0.103 0.000 2.045 16 D CA 0.000 54.046 54.000 0.076 0.000 0.868 16 D CB 0.000 40.831 40.800 0.052 0.000 0.688 17 L N 2.647 123.967 121.223 0.163 0.000 2.416 17 L HA 0.357 4.697 4.340 0.000 0.000 0.272 17 L C 0.805 177.828 176.870 0.255 0.000 1.161 17 L CA -0.499 54.477 54.840 0.227 0.000 0.845 17 L CB -0.071 42.169 42.059 0.301 0.000 1.119 17 L HN 0.406 nan 8.230 nan 0.000 0.464 18 I N 1.074 121.751 120.570 0.178 0.000 2.720 18 I HA 0.480 4.650 4.170 0.000 0.000 0.287 18 I C -0.551 175.683 176.117 0.195 0.000 1.090 18 I CA -0.941 60.437 61.300 0.130 0.000 1.384 18 I CB 0.580 38.611 38.000 0.051 0.000 1.420 18 I HN 0.653 nan 8.210 nan 0.000 0.575 19 W N 4.477 125.694 121.300 -0.138 0.000 3.217 19 W HA 0.780 5.440 4.660 0.000 0.000 0.323 19 W C -0.953 175.442 176.519 -0.207 0.000 1.216 19 W CA -0.463 56.766 57.345 -0.194 0.000 1.194 19 W CB 1.875 31.027 29.460 -0.513 0.000 1.397 19 W HN 0.933 nan 8.180 nan 0.000 0.537 20 G N 1.627 109.567 108.800 -1.433 0.000 2.720 20 G HA2 0.654 4.614 3.960 0.000 0.000 0.295 20 G HA3 0.654 4.614 3.960 0.000 0.000 0.295 20 G C -1.561 172.387 174.900 -1.586 0.000 1.437 20 G CA -0.348 43.932 45.100 -1.365 0.000 0.886 20 G HN 1.302 nan 8.290 nan 0.000 0.509 21 C N -0.351 118.230 119.300 -1.198 0.000 2.994 21 C HA 0.892 5.352 4.460 0.000 0.000 0.305 21 C C -0.584 174.169 174.990 -0.396 0.000 1.251 21 C CA -1.063 57.397 59.018 -0.931 0.000 1.478 21 C CB 1.472 28.403 27.740 -1.349 0.000 1.922 21 C HN 0.971 nan 8.230 nan 0.000 0.472 22 E N 1.425 121.498 120.200 -0.211 0.000 2.166 22 E HA 0.676 5.026 4.350 0.000 0.000 0.275 22 E C -1.446 175.120 176.600 -0.057 0.000 0.941 22 E CA -0.511 55.870 56.400 -0.033 0.000 0.784 22 E CB 1.104 30.872 29.700 0.113 0.000 1.115 22 E HN 0.759 nan 8.360 nan 0.000 0.399 23 L N 4.616 125.797 121.223 -0.070 0.000 2.329 23 L HA 0.499 4.839 4.340 0.000 0.000 0.279 23 L C -0.314 176.545 176.870 -0.019 0.000 1.014 23 L CA -0.716 54.131 54.840 0.011 0.000 0.814 23 L CB 1.369 43.456 42.059 0.046 0.000 1.257 23 L HN 0.701 nan 8.230 nan 0.000 0.424 24 N N -0.140 118.572 118.700 0.021 0.000 3.344 24 N HA 0.129 4.869 4.740 0.000 0.000 0.296 24 N C 0.167 175.695 175.510 0.030 0.000 1.571 24 N CA -0.823 52.235 53.050 0.013 0.000 0.844 24 N CB 0.549 39.032 38.487 -0.008 0.000 1.718 24 N HN 0.383 nan 8.380 nan 0.000 0.589 25 E N -0.852 119.361 120.200 0.022 0.000 2.153 25 E HA -0.172 4.178 4.350 0.000 0.000 0.194 25 E C 1.114 177.729 176.600 0.025 0.000 0.988 25 E CA 1.808 58.219 56.400 0.019 0.000 0.811 25 E CB -0.033 29.673 29.700 0.010 0.000 0.746 25 E HN 0.577 nan 8.360 nan 0.000 0.466 26 Q N -0.125 119.692 119.800 0.028 0.000 2.389 26 Q HA 0.047 4.387 4.340 0.000 0.000 0.204 26 Q C -0.028 176.000 176.000 0.047 0.000 0.944 26 Q CA 0.609 56.432 55.803 0.033 0.000 0.908 26 Q CB -0.027 28.729 28.738 0.030 0.000 1.002 26 Q HN 0.300 nan 8.270 nan 0.000 0.493 27 N N 1.272 120.007 118.700 0.058 0.000 2.791 27 N HA 0.192 4.932 4.740 0.000 0.000 0.265 27 N C -0.381 175.190 175.510 0.102 0.000 1.580 27 N CA -0.127 52.974 53.050 0.086 0.000 0.809 27 N CB 0.877 39.424 38.487 0.099 0.000 1.178 27 N HN 0.096 nan 8.380 nan 0.000 0.499 28 K N 0.130 120.585 120.400 0.091 0.000 2.487 28 K HA 0.075 4.395 4.320 0.000 0.000 0.192 28 K C 0.124 176.807 176.600 0.138 0.000 1.027 28 K CA 0.674 57.019 56.287 0.097 0.000 1.054 28 K CB 0.373 32.915 32.500 0.071 0.000 0.824 28 K HN 0.134 nan 8.250 nan 0.000 0.510 29 T N 0.219 114.875 114.554 0.171 0.000 2.993 29 T HA 0.446 4.796 4.350 0.000 0.000 0.312 29 T C -1.953 172.926 174.700 0.298 0.000 1.115 29 T CA -0.617 61.605 62.100 0.203 0.000 1.027 29 T CB 1.125 70.064 68.868 0.117 0.000 1.116 29 T HN 0.074 nan 8.240 nan 0.000 0.464 30 F N 2.139 122.215 119.950 0.211 0.000 2.596 30 F HA 0.611 5.138 4.527 0.000 0.000 0.311 30 F C -0.944 175.048 175.800 0.321 0.000 1.116 30 F CA -0.658 57.493 58.000 0.251 0.000 0.957 30 F CB 1.657 40.820 39.000 0.272 0.000 1.250 30 F HN 0.472 nan 8.300 nan 0.000 0.444 31 E N 5.723 125.609 120.200 -0.524 0.000 2.165 31 E HA 0.243 4.593 4.350 0.000 0.000 0.266 31 E C -1.775 174.741 176.600 -0.140 0.000 0.889 31 E CA -0.865 55.429 56.400 -0.177 0.000 0.756 31 E CB 1.232 30.829 29.700 -0.172 0.000 1.131 31 E HN 0.569 nan 8.360 nan 0.000 0.411 32 F N 4.479 124.521 119.950 0.154 0.000 2.421 32 F HA 0.315 4.842 4.527 0.000 0.000 0.358 32 F C -0.363 175.466 175.800 0.047 0.000 1.115 32 F CA -0.084 58.041 58.000 0.208 0.000 1.160 32 F CB 0.448 39.563 39.000 0.191 0.000 1.123 32 F HN 0.260 nan 8.300 nan 0.000 0.508 33 K N 5.478 125.584 120.400 -0.490 0.000 2.259 33 K HA 0.740 5.060 4.320 0.000 0.000 0.249 33 K C -0.095 176.239 176.600 -0.444 0.000 0.942 33 K CA -0.808 55.273 56.287 -0.343 0.000 0.816 33 K CB 1.823 34.198 32.500 -0.209 0.000 1.155 33 K HN 0.579 nan 8.250 nan 0.000 0.428 43 H N 0.863 119.971 119.070 0.062 0.000 3.026 43 H HA 0.541 5.097 4.556 0.000 0.000 0.289 43 H C 0.441 175.845 175.328 0.127 0.000 1.022 43 H CA 0.846 56.957 56.048 0.106 0.000 1.477 43 H CB -0.144 29.712 29.762 0.156 0.000 1.510 43 H HN 0.533 nan 8.280 nan 0.000 0.535 44 Q N 1.531 121.382 119.800 0.085 0.000 2.259 44 Q HA 0.381 4.721 4.340 0.000 0.000 0.246 44 Q C -0.199 175.791 176.000 -0.015 0.000 0.920 44 Q CA -0.512 55.322 55.803 0.051 0.000 0.895 44 Q CB 1.973 30.722 28.738 0.019 0.000 1.220 44 Q HN 0.715 nan 8.270 nan 0.000 0.439 45 L N 1.719 122.860 121.223 -0.137 0.000 2.275 45 L HA 0.514 4.854 4.340 0.000 0.000 0.288 45 L C -0.889 175.841 176.870 -0.233 0.000 1.046 45 L CA -0.436 54.169 54.840 -0.392 0.000 0.805 45 L CB 1.006 42.565 42.059 -0.833 0.000 1.193 45 L HN 0.675 nan 8.230 nan 0.000 0.426 46 A N 6.845 129.553 122.820 -0.186 0.000 2.256 46 A HA 0.497 4.817 4.320 0.000 0.000 0.317 46 A C -0.373 177.162 177.584 -0.081 0.000 1.318 46 A CA -0.610 51.372 52.037 -0.092 0.000 0.894 46 A CB 0.502 19.473 19.000 -0.048 0.000 1.165 46 A HN 0.738 nan 8.150 nan 0.000 0.525 47 L N 2.646 123.843 121.223 -0.044 0.000 2.461 47 L HA 0.219 4.559 4.340 0.000 0.000 0.272 47 L C 1.257 178.126 176.870 -0.001 0.000 1.197 47 L CA -0.335 54.499 54.840 -0.010 0.000 0.836 47 L CB 0.535 42.611 42.059 0.027 0.000 1.105 47 L HN 0.825 nan 8.230 nan 0.000 0.477 48 R N 0.577 121.080 120.500 0.005 0.000 2.276 48 R HA 0.192 4.532 4.340 0.000 0.000 0.195 48 R C 0.307 176.605 176.300 -0.003 0.000 0.908 48 R CA 0.689 56.789 56.100 -0.000 0.000 1.083 48 R CB 0.708 31.006 30.300 -0.003 0.000 1.182 48 R HN 0.820 nan 8.270 nan 0.000 0.608 49 T N -2.285 112.263 114.554 -0.010 0.000 2.821 49 T HA 0.590 4.940 4.350 0.000 0.000 0.306 49 T C -0.956 173.732 174.700 -0.020 0.000 1.313 49 T CA -0.693 61.399 62.100 -0.012 0.000 1.012 49 T CB 2.326 71.184 68.868 -0.017 0.000 1.298 49 T HN -0.190 nan 8.240 nan 0.000 0.502 50 V N 1.176 121.083 119.914 -0.012 0.000 2.577 50 V HA 0.757 4.877 4.120 0.000 0.000 0.303 50 V C 0.051 176.139 176.094 -0.012 0.000 1.042 50 V CA -0.673 61.617 62.300 -0.016 0.000 0.872 50 V CB 1.092 32.913 31.823 -0.004 0.000 0.998 50 V HN 1.509 nan 8.190 nan 0.000 0.423 51 C N 4.598 123.894 119.300 -0.007 0.000 3.086 51 C HA 0.838 5.298 4.460 0.000 0.000 0.311 51 C C -0.881 174.079 174.990 -0.050 0.000 1.260 51 C CA -1.014 58.002 59.018 -0.004 0.000 1.426 51 C CB 0.765 28.524 27.740 0.031 0.000 1.826 51 C HN 0.793 nan 8.230 nan 0.000 0.474 52 L N 2.510 123.669 121.223 -0.105 0.000 2.360 52 L HA 0.696 5.036 4.340 0.000 0.000 0.271 52 L C 1.201 177.992 176.870 -0.132 0.000 1.057 52 L CA 0.001 54.699 54.840 -0.237 0.000 0.803 52 L CB 0.981 42.852 42.059 -0.312 0.000 1.207 52 L HN 1.076 nan 8.230 nan 0.000 0.445 53 G N -0.164 108.500 108.800 -0.227 0.000 2.634 53 G HA2 0.114 4.074 3.960 0.000 0.000 0.255 53 G HA3 0.114 4.074 3.960 0.000 0.000 0.255 53 G C 0.373 175.248 174.900 -0.041 0.000 1.205 53 G CA -0.239 44.849 45.100 -0.020 0.000 0.884 53 G HN 0.852 nan 8.290 nan 0.000 0.549 54 D N -0.954 119.449 120.400 0.004 0.000 2.363 54 D HA -0.016 4.624 4.640 0.000 0.000 0.220 54 D C 1.164 177.450 176.300 -0.022 0.000 0.994 54 D CA 0.548 54.539 54.000 -0.014 0.000 0.890 54 D CB 0.302 41.100 40.800 -0.003 0.000 0.906 54 D HN 0.209 nan 8.370 nan 0.000 0.530 55 K N 0.321 120.707 120.400 -0.023 0.000 2.373 55 K HA 0.383 4.703 4.320 0.000 0.000 0.202 55 K C 0.457 177.042 176.600 -0.025 0.000 1.025 55 K CA -0.323 55.952 56.287 -0.020 0.000 1.115 55 K CB 0.691 33.186 32.500 -0.009 0.000 0.858 55 K HN 0.190 nan 8.250 nan 0.000 0.525 56 A N 2.210 125.000 122.820 -0.051 0.000 2.531 56 A HA 0.060 4.380 4.320 0.000 0.000 0.236 56 A C 0.469 178.063 177.584 0.017 0.000 1.062 56 A CA 0.123 52.142 52.037 -0.031 0.000 0.760 56 A CB 0.304 19.195 19.000 -0.181 0.000 0.995 56 A HN 0.046 nan 8.150 nan 0.000 0.501 57 K N 1.016 121.457 120.400 0.068 0.000 2.230 57 K HA 0.036 4.356 4.320 0.000 0.000 0.253 57 K C -0.524 176.102 176.600 0.044 0.000 1.008 57 K CA -0.280 56.028 56.287 0.035 0.000 0.910 57 K CB 0.443 32.951 32.500 0.013 0.000 0.994 57 K HN 0.681 nan 8.250 nan 0.000 0.495 58 D N 2.683 123.071 120.400 -0.019 0.000 2.558 58 D HA 0.023 4.663 4.640 0.000 0.000 0.221 58 D C -0.367 175.858 176.300 -0.125 0.000 1.143 58 D CA 0.051 54.008 54.000 -0.072 0.000 1.010 58 D CB -0.199 40.554 40.800 -0.079 0.000 1.068 58 D HN 0.432 nan 8.370 nan 0.000 0.511 59 E N -0.045 120.085 120.200 -0.116 0.000 2.449 59 E HA 0.331 4.681 4.350 0.000 0.000 0.278 59 E C -0.856 175.606 176.600 -0.231 0.000 0.992 59 E CA -1.003 55.268 56.400 -0.214 0.000 0.807 59 E CB 0.487 30.110 29.700 -0.127 0.000 1.350 59 E HN -0.058 nan 8.360 nan 0.000 0.462 60 F N 1.196 121.146 119.950 0.001 0.000 2.504 60 F HA 0.214 4.741 4.527 0.000 0.000 0.369 60 F C 0.214 175.983 175.800 -0.051 0.000 1.082 60 F CA 0.093 58.115 58.000 0.036 0.000 1.216 60 F CB 0.463 39.469 39.000 0.010 0.000 1.108 60 F HN 0.365 nan 8.300 nan 0.000 0.554 61 H N 3.910 123.067 119.070 0.144 0.000 2.488 61 H HA 0.501 5.057 4.556 0.000 0.000 0.322 61 H C -0.299 175.090 175.328 0.103 0.000 1.078 61 H CA -0.455 55.644 56.048 0.085 0.000 1.260 61 H CB 0.939 30.714 29.762 0.021 0.000 1.425 61 H HN 0.395 nan 8.280 nan 0.000 0.471 62 I N 3.563 124.226 120.570 0.155 0.000 2.406 62 I HA 0.252 4.422 4.170 0.000 0.000 0.290 62 I C -0.547 175.638 176.117 0.113 0.000 0.999 62 I CA -0.974 60.396 61.300 0.116 0.000 1.124 62 I CB 1.824 39.869 38.000 0.075 0.000 1.289 62 I HN 0.275 nan 8.210 nan 0.000 0.441 63 V N 7.443 127.428 119.914 0.117 0.000 2.459 63 V HA 0.529 4.649 4.120 0.000 0.000 0.295 63 V C -0.485 175.694 176.094 0.143 0.000 1.029 63 V CA -0.046 62.337 62.300 0.139 0.000 0.874 63 V CB 1.857 33.767 31.823 0.145 0.000 0.985 63 V HN 0.914 nan 8.190 nan 0.000 0.438 64 E N 6.188 126.479 120.200 0.150 0.000 2.288 64 E HA 0.582 4.932 4.350 0.000 0.000 0.268 64 E C -1.156 175.515 176.600 0.119 0.000 0.885 64 E CA -1.034 55.436 56.400 0.116 0.000 0.767 64 E CB 2.608 32.349 29.700 0.069 0.000 1.220 64 E HN 0.612 nan 8.360 nan 0.000 0.427 65 I N 2.160 122.764 120.570 0.056 0.000 2.395 65 I HA 0.169 4.339 4.170 0.000 0.000 0.289 65 I C -0.720 175.346 176.117 -0.085 0.000 1.023 65 I CA -0.895 60.353 61.300 -0.086 0.000 1.350 65 I CB 1.411 39.354 38.000 -0.095 0.000 1.409 65 I HN 0.349 nan 8.210 nan 0.000 0.507 66 V N 6.196 126.033 119.914 -0.129 0.000 2.350 66 V HA 0.366 4.486 4.120 0.000 0.000 0.285 66 V C -0.303 175.738 176.094 -0.088 0.000 1.014 66 V CA -0.540 61.716 62.300 -0.073 0.000 0.831 66 V CB 1.465 33.263 31.823 -0.042 0.000 1.000 66 V HN 0.654 nan 8.190 nan 0.000 0.433 67 D N 2.415 122.776 120.400 -0.064 0.000 2.414 67 D HA 0.466 5.106 4.640 0.000 0.000 0.241 67 D C -0.820 175.459 176.300 -0.036 0.000 1.008 67 D CA -0.504 53.462 54.000 -0.056 0.000 1.001 67 D CB 2.381 43.151 40.800 -0.051 0.000 1.277 67 D HN 0.405 nan 8.370 nan 0.000 0.538 68 Q N 0.804 120.586 119.800 -0.030 0.000 2.394 68 Q HA 0.369 4.709 4.340 0.000 0.000 0.259 68 Q C -0.494 175.494 176.000 -0.019 0.000 1.021 68 Q CA -0.237 55.553 55.803 -0.022 0.000 0.805 68 Q CB 1.197 29.924 28.738 -0.020 0.000 1.226 68 Q HN 0.755 nan 8.270 nan 0.000 0.476 69 E N 1.863 122.053 120.200 -0.016 0.000 2.230 69 E HA -0.218 4.132 4.350 0.000 0.000 0.206 69 E C -0.350 176.243 176.600 -0.011 0.000 1.309 69 E CA 1.027 57.419 56.400 -0.014 0.000 0.697 69 E CB -2.478 27.213 29.700 -0.015 0.000 1.146 69 E HN 0.746 nan 8.360 nan 0.000 0.363 70 E N -2.137 118.057 120.200 -0.010 0.000 1.651 70 E HA -0.024 4.326 4.350 0.000 0.000 0.209 70 E C 1.547 178.142 176.600 -0.008 0.000 1.313 70 E CA 1.902 58.297 56.400 -0.008 0.000 0.660 70 E CB -1.789 27.907 29.700 -0.007 0.000 0.983 70 E HN 2.165 nan 8.360 nan 0.000 0.283 71 G N 0.208 109.003 108.800 -0.008 0.000 2.347 71 G HA2 -0.243 3.717 3.960 0.000 0.000 0.247 71 G HA3 -0.243 3.717 3.960 0.000 0.000 0.247 71 G C 0.446 175.341 174.900 -0.008 0.000 1.037 71 G CA 0.037 45.132 45.100 -0.008 0.000 0.622 71 G HN 1.492 nan 8.290 nan 0.000 0.521 72 A N -0.144 122.671 122.820 -0.008 0.000 2.384 72 A HA 0.724 5.044 4.320 0.000 0.000 0.312 72 A C 0.116 177.694 177.584 -0.010 0.000 1.113 72 A CA 0.217 52.249 52.037 -0.008 0.000 0.779 72 A CB 1.218 20.214 19.000 -0.007 0.000 1.307 72 A HN 0.498 nan 8.150 nan 0.000 0.436 73 E N 1.115 121.309 120.200 -0.010 0.000 2.104 73 E HA 0.363 4.713 4.350 0.000 0.000 0.278 73 E C 0.034 176.628 176.600 -0.011 0.000 1.127 73 E CA -0.069 56.325 56.400 -0.011 0.000 0.897 73 E CB 0.154 29.849 29.700 -0.009 0.000 1.043 73 E HN 0.640 nan 8.360 nan 0.000 0.410 74 K N 3.055 123.447 120.400 -0.014 0.000 2.316 74 K HA 0.190 4.510 4.320 0.000 0.000 0.289 74 K C -0.188 176.403 176.600 -0.014 0.000 1.070 74 K CA -0.469 55.810 56.287 -0.013 0.000 0.928 74 K CB 1.010 33.502 32.500 -0.014 0.000 1.039 74 K HN 0.411 nan 8.250 nan 0.000 0.480 75 S N 1.278 116.974 115.700 -0.006 0.000 2.457 75 S HA 0.541 5.011 4.470 0.000 0.000 0.289 75 S C -0.567 174.035 174.600 0.003 0.000 1.163 75 S CA -0.581 57.618 58.200 -0.002 0.000 1.078 75 S CB 1.032 64.236 63.200 0.006 0.000 0.987 75 S HN 0.485 nan 8.310 nan 0.000 0.482 76 V N 6.738 126.656 119.914 0.006 0.000 2.357 76 V HA 0.320 4.440 4.120 0.000 0.000 0.281 76 V C -2.496 173.618 176.094 0.032 0.000 1.015 76 V CA -2.137 60.171 62.300 0.014 0.000 0.827 76 V CB 1.228 33.056 31.823 0.009 0.000 1.018 76 V HN 0.607 nan 8.190 nan 0.000 0.432 77 P HA 0.153 nan 4.420 nan 0.000 0.264 77 P C 0.767 178.098 177.300 0.053 0.000 1.183 77 P CA 0.408 63.537 63.100 0.048 0.000 0.763 77 P CB 0.533 32.253 31.700 0.032 0.000 0.807 78 I N 0.368 120.983 120.570 0.075 0.000 4.456 78 I HA 0.600 4.770 4.170 0.000 0.000 0.329 78 I C 0.134 176.293 176.117 0.070 0.000 1.313 78 I CA -0.128 61.217 61.300 0.074 0.000 1.205 78 I CB 0.717 38.776 38.000 0.098 0.000 1.179 78 I HN 0.147 nan 8.210 nan 0.000 0.419 79 A N 0.888 123.753 122.820 0.076 0.000 2.488 79 A HA 0.781 5.101 4.320 0.000 0.000 0.298 79 A C -0.691 176.943 177.584 0.083 0.000 1.044 79 A CA -0.329 51.750 52.037 0.071 0.000 0.693 79 A CB 1.351 20.391 19.000 0.067 0.000 1.272 79 A HN 0.140 nan 8.150 nan 0.000 0.402 80 T N 2.818 117.423 114.554 0.086 0.000 2.792 80 T HA 0.693 5.043 4.350 0.000 0.000 0.280 80 T C -0.531 174.270 174.700 0.169 0.000 0.990 80 T CA -0.213 61.965 62.100 0.129 0.000 0.960 80 T CB 0.583 69.504 68.868 0.089 0.000 0.939 80 T HN 0.509 nan 8.240 nan 0.000 0.439 81 L N 2.246 123.601 121.223 0.220 0.000 2.376 81 L HA 0.749 5.089 4.340 0.000 0.000 0.258 81 L C -0.631 176.342 176.870 0.172 0.000 1.013 81 L CA -1.076 53.860 54.840 0.160 0.000 0.822 81 L CB 2.711 44.802 42.059 0.054 0.000 1.388 81 L HN 0.479 nan 8.230 nan 0.000 0.413 82 K N 1.473 121.894 120.400 0.036 0.000 2.570 82 K HA 0.321 4.641 4.320 0.000 0.000 0.256 82 K C -2.515 174.018 176.600 -0.112 0.000 0.939 82 K CA -1.175 55.051 56.287 -0.101 0.000 0.833 82 K CB 2.876 35.115 32.500 -0.435 0.000 1.318 82 K HN 0.039 nan 8.250 nan 0.000 0.433 83 P HA -0.218 nan 4.420 nan 0.000 0.216 83 P C 0.809 178.064 177.300 -0.075 0.000 1.157 83 P CA 1.614 64.656 63.100 -0.097 0.000 0.880 83 P CB 0.215 31.862 31.700 -0.089 0.000 0.791 84 S N -2.767 112.881 115.700 -0.087 0.000 2.593 84 S HA 0.091 4.561 4.470 0.000 0.000 0.217 84 S C 1.501 176.072 174.600 -0.048 0.000 0.966 84 S CA 0.205 58.367 58.200 -0.063 0.000 0.914 84 S CB -0.659 62.500 63.200 -0.067 0.000 0.776 84 S HN -0.043 nan 8.310 nan 0.000 0.523 85 I N -0.366 120.174 120.570 -0.051 0.000 3.570 85 I HA 0.476 4.646 4.170 0.000 0.000 0.270 85 I C -0.124 176.002 176.117 0.015 0.000 1.162 85 I CA 0.281 61.579 61.300 -0.004 0.000 1.413 85 I CB -0.228 37.794 38.000 0.036 0.000 1.437 85 I HN 0.347 nan 8.210 nan 0.000 0.457 86 L N 3.576 124.806 121.223 0.012 0.000 2.680 86 L HA 0.450 4.790 4.340 0.000 0.000 0.260 86 L C -2.620 174.250 176.870 -0.001 0.000 0.975 86 L CA -0.798 54.054 54.840 0.019 0.000 0.920 86 L CB 2.050 44.138 42.059 0.049 0.000 1.234 86 L HN -0.229 nan 8.230 nan 0.000 0.429 87 P HA 0.157 nan 4.420 nan 0.000 0.262 87 P C -0.461 176.817 177.300 -0.037 0.000 1.304 87 P CA 0.176 63.249 63.100 -0.045 0.000 0.859 87 P CB 0.037 31.708 31.700 -0.048 0.000 1.310 88 M N -3.216 116.375 119.600 -0.014 0.000 2.956 88 M HA 0.778 5.258 4.480 0.000 0.000 0.272 88 M C -2.340 173.962 176.300 0.004 0.000 1.132 88 M CA -1.106 54.188 55.300 -0.009 0.000 0.805 88 M CB 1.825 34.420 32.600 -0.009 0.000 1.639 88 M HN -0.251 nan 8.290 nan 0.000 0.520 89 A N 0.696 123.519 122.820 0.006 0.000 2.488 89 A HA 0.769 5.089 4.320 0.000 0.000 0.298 89 A C -0.916 176.673 177.584 0.008 0.000 1.044 89 A CA -0.645 51.399 52.037 0.012 0.000 0.693 89 A CB 1.835 20.848 19.000 0.022 0.000 1.272 89 A HN 0.771 nan 8.150 nan 0.000 0.402 90 T N 4.497 119.056 114.554 0.008 0.000 2.761 90 T HA 0.398 4.748 4.350 0.000 0.000 0.296 90 T C 0.314 175.021 174.700 0.011 0.000 0.934 90 T CA 0.026 62.129 62.100 0.006 0.000 1.091 90 T CB 0.003 68.874 68.868 0.005 0.000 0.896 90 T HN 0.522 nan 8.240 nan 0.000 0.515 91 M N 3.826 123.433 119.600 0.012 0.000 2.233 91 M HA 0.445 4.925 4.480 0.000 0.000 0.355 91 M C -0.566 175.741 176.300 0.013 0.000 1.191 91 M CA -0.654 54.657 55.300 0.017 0.000 1.101 91 M CB 1.085 33.697 32.600 0.021 0.000 1.592 91 M HN 0.236 nan 8.290 nan 0.000 0.461 92 V N 1.091 121.013 119.914 0.014 0.000 2.623 92 V HA 0.630 4.750 4.120 0.000 0.000 0.304 92 V C 0.802 176.902 176.094 0.011 0.000 1.054 92 V CA -0.220 62.086 62.300 0.010 0.000 0.882 92 V CB 1.493 33.322 31.823 0.009 0.000 1.002 92 V HN 1.099 nan 8.190 nan 0.000 0.424 93 G N 4.362 113.167 108.800 0.008 0.000 2.168 93 G HA2 -0.244 3.716 3.960 0.000 0.000 0.263 93 G HA3 -0.244 3.716 3.960 0.000 0.000 0.263 93 G C 0.145 175.051 174.900 0.009 0.000 0.977 93 G CA 0.330 45.434 45.100 0.007 0.000 0.659 93 G HN 0.697 nan 8.290 nan 0.000 0.533 94 I N 1.564 122.141 120.570 0.013 0.000 2.329 94 I HA 0.266 4.436 4.170 0.000 0.000 0.295 94 I C 0.314 176.433 176.117 0.004 0.000 1.109 94 I CA 0.232 61.543 61.300 0.018 0.000 1.297 94 I CB 0.384 38.408 38.000 0.040 0.000 1.433 94 I HN 0.154 nan 8.210 nan 0.000 0.509 95 E N 7.022 127.221 120.200 -0.002 0.000 2.171 95 E HA 0.669 5.019 4.350 0.000 0.000 0.271 95 E C -1.032 175.560 176.600 -0.012 0.000 0.916 95 E CA -0.611 55.780 56.400 -0.015 0.000 0.774 95 E CB 2.390 32.085 29.700 -0.009 0.000 1.128 95 E HN 0.456 nan 8.360 nan 0.000 0.403 96 L N 2.190 123.398 121.223 -0.025 0.000 2.401 96 L HA 0.416 4.756 4.340 0.000 0.000 0.266 96 L C -0.632 176.238 176.870 -0.000 0.000 0.991 96 L CA -0.966 53.863 54.840 -0.019 0.000 0.818 96 L CB 2.089 44.131 42.059 -0.029 0.000 1.321 96 L HN 0.422 nan 8.230 nan 0.000 0.413 97 D N 4.017 124.425 120.400 0.013 0.000 2.249 97 D HA 0.260 4.900 4.640 0.000 0.000 0.246 97 D C -2.222 174.116 176.300 0.062 0.000 1.114 97 D CA -0.914 53.108 54.000 0.037 0.000 0.854 97 D CB 1.774 42.585 40.800 0.019 0.000 1.132 97 D HN 0.187 nan 8.370 nan 0.000 0.461 98 P HA 0.171 nan 4.420 nan 0.000 0.271 98 P C -2.509 174.810 177.300 0.032 0.000 1.218 98 P CA -1.078 62.095 63.100 0.121 0.000 0.780 98 P CB 0.061 31.826 31.700 0.107 0.000 0.901 99 P HA 0.268 nan 4.420 nan 0.000 0.294 99 P C -1.051 176.254 177.300 0.008 0.000 1.294 99 P CA -0.534 62.573 63.100 0.011 0.000 0.827 99 P CB 1.341 33.023 31.700 -0.030 0.000 0.992 100 V N -0.419 119.514 119.914 0.033 0.000 2.789 100 V HA 0.670 4.790 4.120 0.000 0.000 0.311 100 V C -0.133 175.883 176.094 -0.130 0.000 1.073 100 V CA -0.559 61.679 62.300 -0.102 0.000 0.921 100 V CB 1.667 33.356 31.823 -0.225 0.000 1.009 100 V HN 0.511 nan 8.190 nan 0.000 0.426 101 T N 3.578 118.011 114.554 -0.201 0.000 2.895 101 T HA 0.746 5.096 4.350 0.000 0.000 0.283 101 T C -0.901 173.607 174.700 -0.319 0.000 1.014 101 T CA 0.000 62.028 62.100 -0.120 0.000 1.037 101 T CB 1.210 70.061 68.868 -0.028 0.000 1.006 101 T HN 0.493 nan 8.240 nan 0.000 0.468 102 F N 1.737 121.811 119.950 0.205 0.000 2.449 102 F HA 0.596 5.123 4.527 0.000 0.000 0.342 102 F C 0.538 176.436 175.800 0.164 0.000 1.127 102 F CA -0.984 57.132 58.000 0.194 0.000 0.975 102 F CB 1.594 40.754 39.000 0.267 0.000 1.146 102 F HN 0.242 nan 8.300 nan 0.000 0.444 103 R N 3.072 123.724 120.500 0.253 0.000 2.599 103 R HA 0.607 4.947 4.340 0.000 0.000 0.295 103 R C -1.564 174.831 176.300 0.159 0.000 0.963 103 R CA -1.037 55.170 56.100 0.179 0.000 0.883 103 R CB 1.432 31.796 30.300 0.106 0.000 1.171 103 R HN 0.667 nan 8.270 nan 0.000 0.450 104 L N 5.035 126.338 121.223 0.133 0.000 2.375 104 L HA 0.205 4.545 4.340 0.000 0.000 0.276 104 L C 1.096 178.009 176.870 0.072 0.000 1.162 104 L CA 0.522 55.425 54.840 0.104 0.000 0.991 104 L CB 0.313 42.427 42.059 0.091 0.000 1.315 104 L HN 0.778 nan 8.230 nan 0.000 0.431 105 K N 3.093 123.533 120.400 0.068 0.000 2.148 105 K HA 0.098 4.418 4.320 0.000 0.000 0.204 105 K C 0.337 176.951 176.600 0.024 0.000 1.050 105 K CA 1.086 57.400 56.287 0.044 0.000 0.942 105 K CB 0.215 32.742 32.500 0.044 0.000 0.724 105 K HN 0.676 nan 8.250 nan 0.000 0.446 106 A N -0.451 122.378 122.820 0.016 0.000 2.539 106 A HA 0.629 4.949 4.320 0.000 0.000 0.296 106 A C -0.626 176.887 177.584 -0.118 0.000 1.073 106 A CA -0.222 51.800 52.037 -0.026 0.000 0.700 106 A CB 1.693 20.695 19.000 0.003 0.000 1.296 106 A HN 0.360 nan 8.150 nan 0.000 0.405 107 G N -0.416 108.247 108.800 -0.228 0.000 2.650 107 G HA2 0.214 4.174 3.960 0.000 0.000 0.686 107 G HA3 0.214 4.174 3.960 0.000 0.000 0.686 107 G C 0.237 174.978 174.900 -0.265 0.000 1.205 107 G CA 0.058 44.822 45.100 -0.560 0.000 0.781 107 G HN 1.405 nan 8.290 nan 0.000 0.648 108 S N 0.563 116.147 115.700 -0.194 0.000 2.540 108 S HA 0.496 4.966 4.470 0.000 0.000 0.218 108 S C 1.630 176.280 174.600 0.083 0.000 0.977 108 S CA 1.511 59.703 58.200 -0.013 0.000 0.918 108 S CB -0.324 62.870 63.200 -0.010 0.000 0.806 108 S HN 2.539 nan 8.310 nan 0.000 0.496 109 G N 2.322 111.281 108.800 0.266 0.000 2.750 109 G HA2 -0.198 3.762 3.960 0.000 0.000 0.228 109 G HA3 -0.198 3.762 3.960 0.000 0.000 0.228 109 G C -3.202 171.699 174.900 0.001 0.000 1.367 109 G CA -1.133 44.030 45.100 0.104 0.000 0.871 109 G HN 0.236 nan 8.290 nan 0.000 0.560 110 P HA 0.464 nan 4.420 nan 0.000 0.271 110 P C -0.103 176.857 177.300 -0.567 0.000 1.220 110 P CA -0.092 62.803 63.100 -0.343 0.000 0.768 110 P CB 0.921 32.379 31.700 -0.404 0.000 0.848 111 L N 4.640 125.546 121.223 -0.527 0.000 2.365 111 L HA 0.562 4.902 4.340 0.000 0.000 0.273 111 L C -1.479 175.085 176.870 -0.510 0.000 1.000 111 L CA -0.768 53.781 54.840 -0.486 0.000 0.819 111 L CB 1.087 43.031 42.059 -0.193 0.000 1.284 111 L HN 0.282 nan 8.230 nan 0.000 0.418 112 Y N 4.774 124.990 120.300 -0.141 0.000 2.429 112 Y HA 0.616 5.166 4.550 0.000 0.000 0.342 112 Y C -0.153 175.620 175.900 -0.212 0.000 1.004 112 Y CA -0.786 57.196 58.100 -0.197 0.000 1.075 112 Y CB 1.950 40.295 38.460 -0.192 0.000 1.214 112 Y HN 0.401 nan 8.280 nan 0.000 0.455 113 I N 2.386 122.867 120.570 -0.148 0.000 2.603 113 I HA 0.534 4.704 4.170 0.000 0.000 0.300 113 I C -0.498 175.454 176.117 -0.275 0.000 1.017 113 I CA -0.592 60.586 61.300 -0.205 0.000 1.098 113 I CB 2.136 39.945 38.000 -0.318 0.000 1.279 113 I HN 0.638 nan 8.210 nan 0.000 0.437 114 S N 2.876 118.493 115.700 -0.138 0.000 2.599 114 S HA 0.991 5.461 4.470 0.000 0.000 0.287 114 S C -0.565 174.085 174.600 0.083 0.000 1.105 114 S CA -0.652 57.482 58.200 -0.109 0.000 0.899 114 S CB 2.379 65.519 63.200 -0.101 0.000 1.100 114 S HN 1.014 nan 8.310 nan 0.000 0.482 115 G N 0.183 109.101 108.800 0.196 0.000 2.600 115 G HA2 0.584 4.544 3.960 0.000 0.000 0.293 115 G HA3 0.584 4.544 3.960 0.000 0.000 0.293 115 G C -2.284 172.655 174.900 0.065 0.000 1.408 115 G CA -0.786 44.403 45.100 0.147 0.000 0.782 115 G HN 0.728 nan 8.290 nan 0.000 0.482 116 Q N 0.227 119.995 119.800 -0.054 0.000 2.337 116 Q HA 0.352 4.692 4.340 0.000 0.000 0.270 116 Q C -0.612 175.324 176.000 -0.107 0.000 1.043 116 Q CA -0.858 54.920 55.803 -0.041 0.000 0.794 116 Q CB 2.250 30.995 28.738 0.013 0.000 1.281 116 Q HN 0.687 nan 8.270 nan 0.000 0.446 117 H N 0.000 119.072 119.070 0.003 0.000 2.539 117 H HA 0.000 4.556 4.556 0.000 0.000 0.296 117 H CA 0.000 56.049 56.048 0.001 0.000 1.023 117 H CB 0.000 29.830 29.762 0.113 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496