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 1lt6_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.387 nan 4.420 nan 0.000 0.274 2 P C -0.473 176.832 177.300 0.009 0.000 1.237 2 P CA -0.030 63.077 63.100 0.011 0.000 0.793 2 P CB 0.846 32.558 31.700 0.020 0.000 0.977 3 Q N -0.503 119.299 119.800 0.004 0.000 2.246 3 Q HA 0.130 4.434 4.340 -0.060 0.000 0.222 3 Q C 0.338 176.338 176.000 -0.001 0.000 0.851 3 Q CA 0.326 56.129 55.803 0.001 0.000 0.945 3 Q CB 0.755 29.492 28.738 -0.001 0.000 1.122 3 Q HN 0.717 nan 8.270 nan 0.000 0.508 4 T N -3.455 111.098 114.554 -0.002 0.000 2.864 4 T HA 0.369 4.683 4.350 -0.060 0.000 0.299 4 T C 0.628 175.323 174.700 -0.008 0.000 1.166 4 T CA -0.810 61.286 62.100 -0.007 0.000 1.007 4 T CB 1.250 70.112 68.868 -0.011 0.000 1.219 4 T HN 0.064 nan 8.240 nan 0.000 0.506 5 I N 0.847 121.407 120.570 -0.017 0.000 2.208 5 I HA -0.194 3.941 4.170 -0.060 0.000 0.245 5 I C 2.180 178.284 176.117 -0.023 0.000 1.097 5 I CA 1.954 63.239 61.300 -0.025 0.000 1.363 5 I CB -0.322 37.653 38.000 -0.041 0.000 1.051 5 I HN 0.874 nan 8.210 nan 0.000 0.413 6 T N 0.256 114.797 114.554 -0.023 0.000 2.652 6 T HA -0.278 4.036 4.350 -0.060 0.000 0.267 6 T C 1.741 176.436 174.700 -0.009 0.000 1.039 6 T CA 1.898 63.985 62.100 -0.021 0.000 1.153 6 T CB -0.343 68.511 68.868 -0.023 0.000 0.863 6 T HN 0.503 nan 8.240 nan 0.000 0.428 7 E N 0.498 120.695 120.200 -0.005 0.000 2.085 7 E HA -0.135 4.179 4.350 -0.060 0.000 0.194 7 E C 2.201 178.809 176.600 0.015 0.000 0.994 7 E CA 0.917 57.316 56.400 -0.000 0.000 0.801 7 E CB -0.217 29.482 29.700 -0.002 0.000 0.743 7 E HN 0.432 nan 8.360 nan 0.000 0.453 8 L N 0.110 121.351 121.223 0.030 0.000 2.056 8 L HA -0.163 4.141 4.340 -0.060 0.000 0.207 8 L C 2.632 179.590 176.870 0.147 0.000 1.078 8 L CA 1.250 56.140 54.840 0.083 0.000 0.749 8 L CB -0.318 41.784 42.059 0.071 0.000 0.901 8 L HN 0.358 nan 8.230 nan 0.000 0.433 9 c N -0.387 118.256 118.600 0.070 0.000 2.413 9 c HA -0.159 4.375 4.570 -0.060 0.000 0.276 9 c C 2.942 177.102 174.090 0.116 0.000 1.248 9 c CA 1.529 57.894 56.329 0.061 0.000 1.742 9 c CB -0.834 41.658 42.510 -0.031 0.000 2.017 9 c HN 0.651 nan 8.230 nan 0.000 0.481 10 S N 0.229 115.961 115.700 0.053 0.000 2.547 10 S HA -0.095 4.340 4.470 -0.060 0.000 0.235 10 S C 1.349 175.939 174.600 -0.018 0.000 0.980 10 S CA 0.752 58.965 58.200 0.022 0.000 0.941 10 S CB -0.446 62.752 63.200 -0.002 0.000 0.763 10 S HN 0.729 nan 8.310 nan 0.000 0.532 11 E N -0.222 119.937 120.200 -0.069 0.000 2.481 11 E HA 0.034 4.348 4.350 -0.060 0.000 0.195 11 E C -0.683 175.584 176.600 -0.556 0.000 1.047 11 E CA 0.441 56.649 56.400 -0.321 0.000 0.867 11 E CB 0.191 29.616 29.700 -0.458 0.000 0.858 11 E HN 0.552 nan 8.360 nan 0.000 0.513 12 Y N -0.111 120.209 120.300 0.033 0.000 2.524 12 Y HA 0.408 4.926 4.550 -0.054 0.000 0.344 12 Y C 0.345 176.298 175.900 0.090 0.000 1.012 12 Y CA -1.186 56.967 58.100 0.089 0.000 1.068 12 Y CB 1.137 39.668 38.460 0.119 0.000 1.249 12 Y HN -0.299 nan 8.280 nan 0.000 0.468 13 R N 1.060 121.727 120.500 0.278 0.000 2.500 13 R HA 0.291 4.595 4.340 -0.060 0.000 0.277 13 R C -0.040 176.425 176.300 0.274 0.000 1.026 13 R CA -0.562 55.660 56.100 0.203 0.000 1.058 13 R CB 0.344 30.735 30.300 0.150 0.000 1.078 13 R HN 0.799 nan 8.270 nan 0.000 0.509 14 N N -0.385 118.436 118.700 0.201 0.000 2.782 14 N HA -0.159 4.546 4.740 -0.060 0.000 0.251 14 N C -0.650 174.998 175.510 0.229 0.000 1.101 14 N CA 1.713 54.900 53.050 0.227 0.000 0.764 14 N CB -1.046 37.607 38.487 0.277 0.000 1.122 14 N HN 0.840 nan 8.380 nan 0.000 0.561 15 T N -2.216 112.414 114.554 0.127 0.000 2.952 15 T HA 0.656 4.971 4.350 -0.060 0.000 0.286 15 T C -0.181 174.535 174.700 0.027 0.000 1.024 15 T CA -0.630 61.469 62.100 -0.000 0.000 1.029 15 T CB 3.182 71.959 68.868 -0.150 0.000 1.094 15 T HN 0.233 nan 8.240 nan 0.000 0.515 16 Q N 0.717 120.530 119.800 0.023 0.000 2.353 16 Q HA 0.483 4.787 4.340 -0.060 0.000 0.275 16 Q C -1.708 174.294 176.000 0.003 0.000 1.029 16 Q CA -0.935 54.871 55.803 0.005 0.000 0.848 16 Q CB 1.955 30.709 28.738 0.026 0.000 1.390 16 Q HN 0.672 nan 8.270 nan 0.000 0.401 17 I N 3.240 123.766 120.570 -0.073 0.000 2.440 17 I HA 0.288 4.422 4.170 -0.060 0.000 0.294 17 I C -0.797 175.241 176.117 -0.131 0.000 0.995 17 I CA -0.166 61.100 61.300 -0.055 0.000 1.306 17 I CB 0.664 38.624 38.000 -0.067 0.000 1.407 17 I HN 0.683 nan 8.210 nan 0.000 0.501 18 Y N 2.855 123.099 120.300 -0.093 0.000 2.376 18 Y HA 0.288 4.803 4.550 -0.059 0.000 0.340 18 Y C 0.364 176.190 175.900 -0.122 0.000 0.965 18 Y CA -0.609 57.444 58.100 -0.079 0.000 1.078 18 Y CB 1.983 40.400 38.460 -0.072 0.000 1.193 18 Y HN 0.380 nan 8.280 nan 0.000 0.452 19 T N 5.362 119.931 114.554 0.025 0.000 2.910 19 T HA 0.270 4.584 4.350 -0.060 0.000 0.323 19 T C 1.163 175.834 174.700 -0.048 0.000 1.091 19 T CA -0.359 61.724 62.100 -0.030 0.000 0.960 19 T CB 0.172 69.018 68.868 -0.037 0.000 1.024 19 T HN 0.434 nan 8.240 nan 0.000 0.509 20 I N 2.197 122.686 120.570 -0.135 0.000 2.188 20 I HA 0.038 4.172 4.170 -0.060 0.000 0.237 20 I C 1.078 177.114 176.117 -0.135 0.000 1.073 20 I CA 0.559 61.711 61.300 -0.247 0.000 1.359 20 I CB -1.349 36.310 38.000 -0.568 0.000 1.083 20 I HN 0.624 nan 8.210 nan 0.000 0.412 21 N N 1.928 120.570 118.700 -0.097 0.000 2.714 21 N HA -0.215 4.489 4.740 -0.060 0.000 0.253 21 N C -0.768 174.737 175.510 -0.007 0.000 1.024 21 N CA 0.990 54.017 53.050 -0.038 0.000 0.726 21 N CB -0.575 37.897 38.487 -0.025 0.000 0.908 21 N HN 0.620 nan 8.380 nan 0.000 0.542 22 D N -1.418 118.992 120.400 0.017 0.000 2.798 22 D HA 0.193 4.797 4.640 -0.060 0.000 0.265 22 D C -1.234 175.179 176.300 0.189 0.000 1.223 22 D CA -0.812 53.242 54.000 0.091 0.000 0.743 22 D CB 0.808 41.675 40.800 0.112 0.000 1.276 22 D HN 0.187 nan 8.370 nan 0.000 0.421 23 K N 1.019 121.539 120.400 0.200 0.000 2.102 23 K HA 0.515 4.799 4.320 -0.060 0.000 0.244 23 K C 0.124 176.925 176.600 0.335 0.000 1.021 23 K CA -0.753 55.670 56.287 0.227 0.000 0.913 23 K CB 0.761 33.315 32.500 0.089 0.000 1.062 23 K HN 0.420 nan 8.250 nan 0.000 0.485 24 I N 2.720 123.421 120.570 0.219 0.000 2.505 24 I HA -0.100 4.034 4.170 -0.060 0.000 0.287 24 I C 1.347 177.533 176.117 0.116 0.000 1.104 24 I CA -0.303 60.991 61.300 -0.010 0.000 1.387 24 I CB 0.555 38.629 38.000 0.122 0.000 1.404 24 I HN 0.634 nan 8.210 nan 0.000 0.528 25 L N 5.535 126.764 121.223 0.009 0.000 2.044 25 L HA 0.067 4.371 4.340 -0.060 0.000 0.205 25 L C 0.940 177.907 176.870 0.161 0.000 1.075 25 L CA 1.702 56.603 54.840 0.102 0.000 0.747 25 L CB 0.011 42.107 42.059 0.061 0.000 0.903 25 L HN 0.536 nan 8.230 nan 0.000 0.435 26 S N -2.162 113.537 115.700 -0.002 0.000 2.542 26 S HA 0.493 4.928 4.470 -0.060 0.000 0.293 26 S C -1.777 172.696 174.600 -0.210 0.000 1.089 26 S CA -0.494 57.656 58.200 -0.084 0.000 0.961 26 S CB 1.068 64.215 63.200 -0.089 0.000 1.062 26 S HN 0.203 nan 8.310 nan 0.000 0.483 27 Y N 1.887 121.871 120.300 -0.527 0.000 2.354 27 Y HA 0.557 5.069 4.550 -0.063 0.000 0.330 27 Y C -0.896 174.805 175.900 -0.331 0.000 1.011 27 Y CA -0.245 57.544 58.100 -0.517 0.000 1.099 27 Y CB 1.713 39.625 38.460 -0.913 0.000 1.179 27 Y HN 0.542 nan 8.280 nan 0.000 0.442 28 T N 6.297 120.393 114.554 -0.763 0.000 2.841 28 T HA 0.308 4.622 4.350 -0.060 0.000 0.285 28 T C -1.383 172.897 174.700 -0.699 0.000 0.991 28 T CA -0.747 61.025 62.100 -0.547 0.000 0.966 28 T CB 1.418 70.104 68.868 -0.304 0.000 0.962 28 T HN 0.697 nan 8.240 nan 0.000 0.438 29 E N 1.808 121.718 120.200 -0.484 0.000 2.238 29 E HA 0.626 4.940 4.350 -0.060 0.000 0.267 29 E C -1.285 175.223 176.600 -0.153 0.000 0.887 29 E CA -0.665 55.544 56.400 -0.318 0.000 0.769 29 E CB 1.480 31.091 29.700 -0.147 0.000 1.187 29 E HN 0.515 nan 8.360 nan 0.000 0.416 30 S N 4.026 119.659 115.700 -0.111 0.000 2.614 30 S HA 0.276 4.710 4.470 -0.060 0.000 0.288 30 S C 0.183 174.756 174.600 -0.044 0.000 1.137 30 S CA -0.661 57.496 58.200 -0.071 0.000 0.992 30 S CB 0.938 64.092 63.200 -0.076 0.000 1.026 30 S HN 0.694 nan 8.310 nan 0.000 0.486 31 M N 3.833 123.414 119.600 -0.030 0.000 2.428 31 M HA 0.561 5.005 4.480 -0.060 0.000 0.239 31 M C 0.689 176.978 176.300 -0.019 0.000 1.121 31 M CA -0.304 54.985 55.300 -0.019 0.000 1.019 31 M CB -0.084 32.510 32.600 -0.011 0.000 1.485 31 M HN 0.525 nan 8.290 nan 0.000 0.484 32 A N 2.077 124.883 122.820 -0.023 0.000 2.540 32 A HA 0.464 4.748 4.320 -0.060 0.000 0.239 32 A C 0.905 178.479 177.584 -0.017 0.000 1.061 32 A CA 0.261 52.286 52.037 -0.020 0.000 0.758 32 A CB -0.488 18.497 19.000 -0.024 0.000 0.991 32 A HN 0.624 nan 8.150 nan 0.000 0.502 33 G N 1.141 109.933 108.800 -0.014 0.000 2.202 33 G HA2 0.332 4.256 3.960 -0.060 0.000 0.251 33 G HA3 0.332 4.256 3.960 -0.060 0.000 0.251 33 G C 0.612 175.505 174.900 -0.011 0.000 1.219 33 G CA 0.483 45.576 45.100 -0.011 0.000 0.943 33 G HN 1.046 nan 8.290 nan 0.000 0.465 34 K N 0.356 120.750 120.400 -0.010 0.000 3.547 34 K HA -0.156 4.128 4.320 -0.060 0.000 0.309 34 K C 0.959 177.553 176.600 -0.011 0.000 1.324 34 K CA 1.270 57.552 56.287 -0.008 0.000 0.988 34 K CB -0.527 31.968 32.500 -0.009 0.000 1.261 34 K HN 0.467 nan 8.250 nan 0.000 0.444 35 R N 0.936 121.427 120.500 -0.016 0.000 2.668 35 R HA 0.103 4.408 4.340 -0.060 0.000 0.435 35 R C -0.969 175.314 176.300 -0.028 0.000 1.059 35 R CA -0.114 55.972 56.100 -0.022 0.000 1.073 35 R CB 0.580 30.864 30.300 -0.027 0.000 1.401 35 R HN 0.182 nan 8.270 nan 0.000 0.590 36 E N 2.557 122.744 120.200 -0.022 0.000 1.791 36 E HA 0.140 4.454 4.350 -0.060 0.000 0.263 36 E C 0.665 177.248 176.600 -0.028 0.000 1.213 36 E CA 0.222 56.608 56.400 -0.024 0.000 0.991 36 E CB 0.212 29.902 29.700 -0.017 0.000 1.068 36 E HN 0.258 nan 8.360 nan 0.000 0.417 37 M N -1.207 118.367 119.600 -0.043 0.000 2.924 37 M HA 0.652 5.096 4.480 -0.060 0.000 0.271 37 M C -1.391 174.855 176.300 -0.090 0.000 1.280 37 M CA -1.183 54.088 55.300 -0.048 0.000 0.813 37 M CB 1.410 33.988 32.600 -0.035 0.000 1.658 37 M HN -0.040 nan 8.290 nan 0.000 0.467 38 V N 1.361 121.218 119.914 -0.095 0.000 2.769 38 V HA 0.698 4.782 4.120 -0.060 0.000 0.312 38 V C -0.743 175.259 176.094 -0.154 0.000 1.061 38 V CA -0.592 61.598 62.300 -0.183 0.000 0.931 38 V CB 2.196 33.943 31.823 -0.127 0.000 1.010 38 V HN 0.738 nan 8.190 nan 0.000 0.433 39 I N 4.728 125.153 120.570 -0.241 0.000 2.569 39 I HA 0.572 4.706 4.170 -0.060 0.000 0.290 39 I C -0.833 175.168 176.117 -0.192 0.000 1.088 39 I CA -0.522 60.684 61.300 -0.158 0.000 1.047 39 I CB 2.063 39.971 38.000 -0.153 0.000 1.237 39 I HN 0.607 nan 8.210 nan 0.000 0.421 40 I N 1.504 122.018 120.570 -0.093 0.000 2.785 40 I HA 0.758 4.893 4.170 -0.060 0.000 0.302 40 I C -0.790 175.217 176.117 -0.183 0.000 1.069 40 I CA -0.370 60.846 61.300 -0.140 0.000 1.045 40 I CB 2.453 40.398 38.000 -0.092 0.000 1.236 40 I HN 0.330 nan 8.210 nan 0.000 0.429 41 T N 3.846 118.207 114.554 -0.322 0.000 2.900 41 T HA 0.671 4.986 4.350 -0.060 0.000 0.295 41 T C -1.078 173.348 174.700 -0.456 0.000 1.044 41 T CA -0.258 61.677 62.100 -0.275 0.000 0.995 41 T CB 1.364 70.146 68.868 -0.143 0.000 1.072 41 T HN 0.393 nan 8.240 nan 0.000 0.473 42 F N 1.139 121.137 119.950 0.080 0.000 2.538 42 F HA 0.455 4.945 4.527 -0.062 0.000 0.325 42 F C 1.558 177.397 175.800 0.064 0.000 1.066 42 F CA -1.093 56.968 58.000 0.101 0.000 0.946 42 F CB 1.484 40.571 39.000 0.144 0.000 1.199 42 F HN 0.474 nan 8.300 nan 0.000 0.473 43 K N -0.171 120.381 120.400 0.253 0.000 2.281 43 K HA -0.137 4.147 4.320 -0.060 0.000 0.203 43 K C 1.833 178.514 176.600 0.136 0.000 1.046 43 K CA 1.539 57.916 56.287 0.150 0.000 0.938 43 K CB -0.298 32.279 32.500 0.128 0.000 0.737 43 K HN 0.647 nan 8.250 nan 0.000 0.458 44 S N -0.307 115.501 115.700 0.180 0.000 2.474 44 S HA -0.014 4.420 4.470 -0.060 0.000 0.235 44 S C 1.628 176.290 174.600 0.105 0.000 0.997 44 S CA 0.886 59.166 58.200 0.132 0.000 0.949 44 S CB -0.110 63.172 63.200 0.137 0.000 0.766 44 S HN 0.527 nan 8.310 nan 0.000 0.517 45 G N 0.417 109.279 108.800 0.104 0.000 2.307 45 G HA2 -0.198 3.727 3.960 -0.060 0.000 0.210 45 G HA3 -0.198 3.727 3.960 -0.060 0.000 0.210 45 G C -0.254 174.649 174.900 0.005 0.000 1.005 45 G CA -0.150 44.978 45.100 0.047 0.000 0.634 45 G HN 0.581 nan 8.290 nan 0.000 0.496 46 E N 1.500 121.716 120.200 0.026 0.000 2.360 46 E HA 0.501 4.815 4.350 -0.060 0.000 0.269 46 E C -0.234 176.203 176.600 -0.272 0.000 1.022 46 E CA 0.580 56.882 56.400 -0.165 0.000 0.887 46 E CB 0.854 30.464 29.700 -0.150 0.000 0.990 46 E HN 0.178 nan 8.360 nan 0.000 0.426 47 T N 2.872 117.069 114.554 -0.595 0.000 2.863 47 T HA 0.600 4.914 4.350 -0.060 0.000 0.285 47 T C -0.960 173.243 174.700 -0.828 0.000 1.009 47 T CA -0.614 61.195 62.100 -0.485 0.000 0.989 47 T CB 0.503 69.215 68.868 -0.261 0.000 1.004 47 T HN 0.217 nan 8.240 nan 0.000 0.455 48 F N 1.192 121.139 119.950 -0.005 0.000 2.613 48 F HA 0.573 5.063 4.527 -0.062 0.000 0.310 48 F C -0.035 175.759 175.800 -0.011 0.000 1.085 48 F CA -1.057 56.942 58.000 -0.001 0.000 0.945 48 F CB 2.126 41.151 39.000 0.042 0.000 1.298 48 F HN 0.518 nan 8.300 nan 0.000 0.455 49 Q N 0.401 120.322 119.800 0.202 0.000 2.484 49 Q HA 0.856 5.160 4.340 -0.060 0.000 0.285 49 Q C -2.230 173.844 176.000 0.124 0.000 1.097 49 Q CA -1.009 54.857 55.803 0.105 0.000 0.802 49 Q CB 2.685 31.459 28.738 0.061 0.000 1.444 49 Q HN 0.494 nan 8.270 nan 0.000 0.429 50 V N 2.230 122.189 119.914 0.075 0.000 2.350 50 V HA 0.235 4.319 4.120 -0.060 0.000 0.285 50 V C -0.373 175.755 176.094 0.056 0.000 1.014 50 V CA -0.606 61.740 62.300 0.077 0.000 0.831 50 V CB 1.173 33.023 31.823 0.045 0.000 1.000 50 V HN 0.800 nan 8.190 nan 0.000 0.433 51 E N 2.507 122.762 120.200 0.092 0.000 2.438 51 E HA 0.140 4.455 4.350 -0.060 0.000 0.261 51 E C -0.274 176.357 176.600 0.050 0.000 1.103 51 E CA -0.295 56.158 56.400 0.089 0.000 0.959 51 E CB 0.926 30.723 29.700 0.162 0.000 0.958 51 E HN 0.426 nan 8.360 nan 0.000 0.447 52 V N 4.053 123.998 119.914 0.050 0.000 2.585 52 V HA 0.023 4.107 4.120 -0.060 0.000 0.296 52 V C -1.971 174.162 176.094 0.066 0.000 1.035 52 V CA -1.154 61.163 62.300 0.029 0.000 1.084 52 V CB 0.312 32.149 31.823 0.023 0.000 0.953 52 V HN 0.583 nan 8.190 nan 0.000 0.483 53 P HA 0.334 nan 4.420 nan 0.000 0.266 53 P C 0.212 177.609 177.300 0.161 0.000 1.195 53 P CA 0.535 63.636 63.100 0.003 0.000 0.768 53 P CB 0.628 32.290 31.700 -0.062 0.000 0.838 54 G N 0.048 109.077 108.800 0.381 0.000 2.682 54 G HA2 0.279 4.203 3.960 -0.060 0.000 0.303 54 G HA3 0.279 4.203 3.960 -0.060 0.000 0.303 54 G C 0.598 175.538 174.900 0.067 0.000 1.341 54 G CA -0.427 44.759 45.100 0.144 0.000 0.784 54 G HN 0.230 nan 8.290 nan 0.000 0.497 55 S N 0.421 116.109 115.700 -0.019 0.000 2.419 55 S HA -0.172 4.262 4.470 -0.060 0.000 0.235 55 S C 2.277 176.810 174.600 -0.111 0.000 1.019 55 S CA 1.888 60.060 58.200 -0.047 0.000 0.982 55 S CB -0.160 63.011 63.200 -0.048 0.000 0.789 55 S HN 0.713 nan 8.310 nan 0.000 0.490 56 Q N 1.412 121.070 119.800 -0.236 0.000 2.436 56 Q HA -0.045 4.259 4.340 -0.060 0.000 0.209 56 Q C -0.438 175.312 176.000 -0.417 0.000 0.965 56 Q CA 0.959 56.548 55.803 -0.356 0.000 0.910 56 Q CB -0.548 27.893 28.738 -0.494 0.000 0.980 56 Q HN 0.636 nan 8.270 nan 0.000 0.491 57 H N 0.484 119.503 119.070 -0.085 0.000 2.473 57 H HA 0.471 5.031 4.556 0.007 0.000 0.327 57 H C -0.476 174.836 175.328 -0.027 0.000 1.105 57 H CA -0.767 55.244 56.048 -0.062 0.000 1.280 57 H CB 1.808 31.541 29.762 -0.047 0.000 1.450 57 H HN 0.162 nan 8.280 nan 0.000 0.492 58 I N 1.404 122.044 120.570 0.117 0.000 2.713 58 I HA -0.002 4.133 4.170 -0.060 0.000 0.300 58 I C 0.581 176.744 176.117 0.077 0.000 1.009 58 I CA -0.376 60.970 61.300 0.077 0.000 1.305 58 I CB 1.096 39.137 38.000 0.068 0.000 1.430 58 I HN 0.676 nan 8.210 nan 0.000 0.546 59 D N 2.185 122.616 120.400 0.052 0.000 2.190 59 D HA -0.177 4.427 4.640 -0.060 0.000 0.200 59 D C 2.032 178.354 176.300 0.037 0.000 0.992 59 D CA 1.709 55.732 54.000 0.039 0.000 0.854 59 D CB 0.166 40.984 40.800 0.030 0.000 0.936 59 D HN 0.598 nan 8.370 nan 0.000 0.462 60 S N -0.044 115.684 115.700 0.046 0.000 2.382 60 S HA -0.190 4.244 4.470 -0.060 0.000 0.228 60 S C 1.824 176.448 174.600 0.041 0.000 1.027 60 S CA 0.859 59.086 58.200 0.044 0.000 0.991 60 S CB -0.248 62.987 63.200 0.058 0.000 0.823 60 S HN 0.415 nan 8.310 nan 0.000 0.469 61 Q N 0.477 120.308 119.800 0.052 0.000 2.245 61 Q HA 0.042 4.346 4.340 -0.060 0.000 0.201 61 Q C 1.959 177.943 176.000 -0.026 0.000 0.955 61 Q CA 0.614 56.438 55.803 0.035 0.000 0.870 61 Q CB -0.098 28.692 28.738 0.088 0.000 0.945 61 Q HN 0.245 nan 8.270 nan 0.000 0.461 62 K N 1.391 121.778 120.400 -0.022 0.000 2.059 62 K HA -0.198 4.086 4.320 -0.060 0.000 0.212 62 K C 1.915 178.491 176.600 -0.040 0.000 1.050 62 K CA 1.532 57.791 56.287 -0.047 0.000 0.927 62 K CB 0.043 32.534 32.500 -0.014 0.000 0.714 62 K HN 0.122 nan 8.250 nan 0.000 0.447 63 K N -0.611 119.780 120.400 -0.016 0.000 2.167 63 K HA 0.087 4.371 4.320 -0.060 0.000 0.203 63 K C 2.045 178.641 176.600 -0.007 0.000 1.052 63 K CA 1.336 57.618 56.287 -0.008 0.000 0.956 63 K CB -0.364 32.137 32.500 0.002 0.000 0.735 63 K HN 0.104 nan 8.250 nan 0.000 0.451 64 A N 2.003 124.820 122.820 -0.005 0.000 1.968 64 A HA 0.040 4.324 4.320 -0.060 0.000 0.217 64 A C 2.284 179.863 177.584 -0.009 0.000 1.169 64 A CA 0.657 52.695 52.037 0.002 0.000 0.638 64 A CB -0.536 18.474 19.000 0.017 0.000 0.812 64 A HN 0.223 nan 8.150 nan 0.000 0.446 65 I N -0.253 120.294 120.570 -0.039 0.000 2.226 65 I HA -0.207 3.927 4.170 -0.060 0.000 0.245 65 I C 2.316 178.416 176.117 -0.028 0.000 1.100 65 I CA 1.162 62.428 61.300 -0.057 0.000 1.374 65 I CB -0.384 37.530 38.000 -0.143 0.000 1.057 65 I HN 0.246 nan 8.210 nan 0.000 0.413 66 E N 0.679 120.864 120.200 -0.025 0.000 2.110 66 E HA -0.241 4.073 4.350 -0.060 0.000 0.193 66 E C 2.127 178.731 176.600 0.007 0.000 0.988 66 E CA 1.058 57.454 56.400 -0.008 0.000 0.804 66 E CB -0.420 29.276 29.700 -0.007 0.000 0.745 66 E HN 0.457 nan 8.360 nan 0.000 0.458 67 R N 0.076 120.580 120.500 0.006 0.000 2.075 67 R HA -0.088 4.216 4.340 -0.060 0.000 0.232 67 R C 2.301 178.613 176.300 0.020 0.000 1.126 67 R CA 1.379 57.486 56.100 0.012 0.000 0.963 67 R CB -0.192 30.114 30.300 0.010 0.000 0.858 67 R HN 0.064 nan 8.270 nan 0.000 0.435 68 M N 1.365 120.977 119.600 0.020 0.000 2.108 68 M HA -0.154 4.290 4.480 -0.060 0.000 0.261 68 M C 1.619 177.949 176.300 0.049 0.000 1.066 68 M CA 1.892 57.210 55.300 0.030 0.000 1.107 68 M CB -0.055 32.561 32.600 0.028 0.000 1.356 68 M HN 0.005 nan 8.290 nan 0.000 0.406 69 K N -0.101 120.329 120.400 0.049 0.000 2.057 69 K HA -0.139 4.145 4.320 -0.060 0.000 0.207 69 K C 1.734 178.389 176.600 0.091 0.000 1.049 69 K CA 1.628 57.962 56.287 0.080 0.000 0.931 69 K CB -0.345 32.189 32.500 0.057 0.000 0.714 69 K HN 0.351 nan 8.250 nan 0.000 0.440 70 D N 0.008 120.441 120.400 0.055 0.000 2.104 70 D HA -0.135 4.469 4.640 -0.060 0.000 0.194 70 D C 1.859 178.180 176.300 0.034 0.000 0.994 70 D CA 1.468 55.492 54.000 0.039 0.000 0.830 70 D CB -0.400 40.414 40.800 0.024 0.000 0.959 70 D HN 0.163 nan 8.370 nan 0.000 0.452 71 T N 1.272 115.849 114.554 0.037 0.000 2.674 71 T HA -0.077 4.237 4.350 -0.060 0.000 0.265 71 T C 2.255 176.983 174.700 0.048 0.000 1.039 71 T CA 0.608 62.728 62.100 0.033 0.000 1.150 71 T CB -0.369 68.517 68.868 0.031 0.000 0.864 71 T HN 0.124 nan 8.240 nan 0.000 0.427 72 L N 0.573 121.845 121.223 0.082 0.000 2.079 72 L HA -0.134 4.170 4.340 -0.060 0.000 0.210 72 L C 2.936 179.852 176.870 0.076 0.000 1.081 72 L CA 1.380 56.294 54.840 0.124 0.000 0.752 72 L CB -0.611 41.564 42.059 0.193 0.000 0.896 72 L HN 0.182 nan 8.230 nan 0.000 0.433 73 R N 0.707 121.216 120.500 0.015 0.000 2.080 73 R HA -0.189 4.115 4.340 -0.060 0.000 0.236 73 R C 2.248 178.466 176.300 -0.137 0.000 1.137 73 R CA 1.717 57.678 56.100 -0.232 0.000 0.943 73 R CB -0.101 30.115 30.300 -0.140 0.000 0.846 73 R HN 0.263 nan 8.270 nan 0.000 0.431 74 I N 0.506 121.045 120.570 -0.053 0.000 2.394 74 I HA -0.147 3.987 4.170 -0.060 0.000 0.251 74 I C 2.142 178.242 176.117 -0.029 0.000 1.136 74 I CA 1.264 62.541 61.300 -0.039 0.000 1.425 74 I CB -1.767 36.221 38.000 -0.021 0.000 1.079 74 I HN 0.142 nan 8.210 nan 0.000 0.425 75 T N 0.764 115.319 114.554 0.002 0.000 2.746 75 T HA -0.228 4.086 4.350 -0.060 0.000 0.267 75 T C 1.872 176.575 174.700 0.006 0.000 1.039 75 T CA 1.606 63.718 62.100 0.019 0.000 1.142 75 T CB -0.491 68.413 68.868 0.060 0.000 0.866 75 T HN 0.383 nan 8.240 nan 0.000 0.444 76 Y N 1.581 121.825 120.300 -0.092 0.000 2.163 76 Y HA 0.014 4.528 4.550 -0.059 0.000 0.288 76 Y C 1.987 177.822 175.900 -0.109 0.000 1.136 76 Y CA 1.081 59.116 58.100 -0.108 0.000 1.147 76 Y CB -0.467 37.874 38.460 -0.197 0.000 0.987 76 Y HN 0.097 nan 8.280 nan 0.000 0.509 77 L N -0.762 120.349 121.223 -0.186 0.000 2.083 77 L HA -0.208 4.096 4.340 -0.060 0.000 0.209 77 L C 2.182 178.929 176.870 -0.205 0.000 1.083 77 L CA 1.813 56.524 54.840 -0.215 0.000 0.752 77 L CB -0.782 41.229 42.059 -0.081 0.000 0.899 77 L HN 0.211 nan 8.230 nan 0.000 0.433 78 T N -1.305 113.163 114.554 -0.144 0.000 3.023 78 T HA -0.072 4.242 4.350 -0.060 0.000 0.266 78 T C 0.495 175.121 174.700 -0.122 0.000 1.093 78 T CA 0.376 62.413 62.100 -0.104 0.000 1.129 78 T CB -0.086 68.746 68.868 -0.061 0.000 0.899 78 T HN 0.385 nan 8.240 nan 0.000 0.491 79 E N 0.842 120.938 120.200 -0.174 0.000 2.442 79 E HA -0.122 4.192 4.350 -0.060 0.000 0.256 79 E C -0.721 175.841 176.600 -0.064 0.000 1.095 79 E CA -0.007 56.301 56.400 -0.155 0.000 0.747 79 E CB -2.036 27.574 29.700 -0.150 0.000 1.310 79 E HN 0.358 nan 8.360 nan 0.000 0.396 80 T N 1.136 115.667 114.554 -0.037 0.000 2.869 80 T HA 0.202 4.516 4.350 -0.060 0.000 0.295 80 T C 0.447 175.165 174.700 0.031 0.000 0.987 80 T CA -0.322 61.776 62.100 -0.003 0.000 1.109 80 T CB 1.004 69.872 68.868 -0.000 0.000 0.932 80 T HN 0.056 nan 8.240 nan 0.000 0.518 81 K N 2.807 123.225 120.400 0.030 0.000 2.322 81 K HA 0.319 4.604 4.320 -0.060 0.000 0.283 81 K C -0.122 176.506 176.600 0.047 0.000 1.042 81 K CA -0.181 56.135 56.287 0.047 0.000 0.958 81 K CB 0.649 33.166 32.500 0.029 0.000 0.984 81 K HN 0.514 nan 8.250 nan 0.000 0.473 82 I N 2.515 123.127 120.570 0.070 0.000 2.396 82 I HA -0.033 4.101 4.170 -0.060 0.000 0.292 82 I C 1.148 177.251 176.117 -0.023 0.000 0.999 82 I CA -0.159 61.163 61.300 0.036 0.000 1.310 82 I CB 1.354 39.402 38.000 0.081 0.000 1.404 82 I HN 0.736 nan 8.210 nan 0.000 0.496 83 D N 5.579 125.959 120.400 -0.033 0.000 2.191 83 D HA 0.010 4.614 4.640 -0.060 0.000 0.221 83 D C 0.346 176.602 176.300 -0.073 0.000 1.006 83 D CA 1.285 55.258 54.000 -0.044 0.000 0.910 83 D CB 0.423 41.203 40.800 -0.032 0.000 1.031 83 D HN 0.565 nan 8.370 nan 0.000 0.447 84 K N -0.854 119.501 120.400 -0.076 0.000 2.509 84 K HA 0.537 4.822 4.320 -0.060 0.000 0.266 84 K C -1.534 174.997 176.600 -0.115 0.000 0.987 84 K CA -0.880 55.352 56.287 -0.092 0.000 0.868 84 K CB 1.463 33.926 32.500 -0.062 0.000 1.421 84 K HN 0.187 nan 8.250 nan 0.000 0.444 85 L N 0.686 121.828 121.223 -0.136 0.000 2.354 85 L HA 0.555 4.859 4.340 -0.060 0.000 0.264 85 L C -1.169 175.626 176.870 -0.125 0.000 1.008 85 L CA -1.147 53.579 54.840 -0.189 0.000 0.819 85 L CB 2.282 44.099 42.059 -0.402 0.000 1.339 85 L HN 0.858 nan 8.230 nan 0.000 0.420 86 c N 3.653 122.153 118.600 -0.167 0.000 2.293 86 c HA 0.791 5.325 4.570 -0.060 0.000 0.323 86 c C -0.325 173.614 174.090 -0.252 0.000 1.240 86 c CA -0.488 55.737 56.329 -0.174 0.000 1.497 86 c CB -0.025 42.357 42.510 -0.215 0.000 2.171 86 c HN 0.568 nan 8.230 nan 0.000 0.465 87 V N 4.271 124.103 119.914 -0.137 0.000 2.823 87 V HA 0.703 4.787 4.120 -0.060 0.000 0.312 87 V C -0.718 175.344 176.094 -0.052 0.000 1.072 87 V CA -0.808 61.428 62.300 -0.107 0.000 0.937 87 V CB 1.673 33.538 31.823 0.069 0.000 1.013 87 V HN 0.885 nan 8.190 nan 0.000 0.430 88 W N 4.071 125.423 121.300 0.086 0.000 2.345 88 W HA 0.317 4.937 4.660 -0.066 0.000 0.308 88 W C 0.581 177.164 176.519 0.108 0.000 1.273 88 W CA -0.037 57.356 57.345 0.081 0.000 1.243 88 W CB 1.111 30.600 29.460 0.048 0.000 1.260 88 W HN 1.026 nan 8.180 nan 0.000 0.509 89 N N 0.849 119.732 118.700 0.305 0.000 2.235 89 N HA -0.121 4.583 4.740 -0.060 0.000 0.209 89 N C 0.242 175.858 175.510 0.177 0.000 1.122 89 N CA -0.083 53.107 53.050 0.233 0.000 0.845 89 N CB -0.754 37.864 38.487 0.218 0.000 1.004 89 N HN 0.514 nan 8.380 nan 0.000 0.499 90 N N -1.104 117.706 118.700 0.183 0.000 2.295 90 N HA 0.110 4.814 4.740 -0.060 0.000 0.221 90 N C -0.385 175.173 175.510 0.080 0.000 1.129 90 N CA -0.460 52.657 53.050 0.112 0.000 0.836 90 N CB 0.280 38.824 38.487 0.094 0.000 1.040 90 N HN -0.011 nan 8.380 nan 0.000 0.494 91 K N -0.333 120.130 120.400 0.105 0.000 2.508 91 K HA 0.392 4.676 4.320 -0.060 0.000 0.260 91 K C -1.722 174.921 176.600 0.072 0.000 0.949 91 K CA -0.659 55.672 56.287 0.073 0.000 0.834 91 K CB 2.556 35.108 32.500 0.087 0.000 1.365 91 K HN -0.042 nan 8.250 nan 0.000 0.437 92 T N 3.141 117.720 114.554 0.041 0.000 2.949 92 T HA 0.471 4.785 4.350 -0.060 0.000 0.300 92 T C -2.580 172.123 174.700 0.005 0.000 0.988 92 T CA -1.480 60.633 62.100 0.022 0.000 0.993 92 T CB 0.780 69.655 68.868 0.012 0.000 0.984 92 T HN 0.456 nan 8.240 nan 0.000 0.442 93 P HA 0.315 nan 4.420 nan 0.000 0.272 93 P C -0.376 176.952 177.300 0.047 0.000 1.240 93 P CA -0.620 62.466 63.100 -0.023 0.000 0.791 93 P CB 0.579 32.233 31.700 -0.077 0.000 0.978 94 N N 0.131 118.871 118.700 0.067 0.000 2.356 94 N HA -0.010 4.694 4.740 -0.060 0.000 0.252 94 N C 0.278 175.947 175.510 0.265 0.000 1.241 94 N CA 0.442 53.606 53.050 0.190 0.000 0.861 94 N CB -0.067 38.559 38.487 0.232 0.000 1.075 94 N HN 0.318 nan 8.380 nan 0.000 0.461 95 S N 1.563 117.444 115.700 0.301 0.000 2.545 95 S HA 0.372 4.807 4.470 -0.060 0.000 0.275 95 S C 0.351 175.151 174.600 0.333 0.000 1.299 95 S CA -0.722 57.688 58.200 0.350 0.000 1.048 95 S CB 0.210 63.678 63.200 0.446 0.000 0.938 95 S HN 0.300 nan 8.310 nan 0.000 0.496 96 I N 4.252 124.962 120.570 0.232 0.000 2.396 96 I HA 0.236 4.370 4.170 -0.060 0.000 0.289 96 I C 1.028 177.153 176.117 0.015 0.000 1.056 96 I CA -0.297 61.039 61.300 0.060 0.000 1.365 96 I CB 1.232 39.249 38.000 0.029 0.000 1.407 96 I HN 0.810 nan 8.210 nan 0.000 0.509 97 A N 5.350 127.990 122.820 -0.300 0.000 2.035 97 A HA 0.718 5.002 4.320 -0.060 0.000 0.208 97 A C 0.830 178.239 177.584 -0.291 0.000 1.206 97 A CA 0.669 52.384 52.037 -0.538 0.000 0.773 97 A CB 0.305 18.510 19.000 -1.325 0.000 0.878 97 A HN 0.757 nan 8.150 nan 0.000 0.469 98 A N -1.172 121.511 122.820 -0.229 0.000 2.601 98 A HA 0.695 4.979 4.320 -0.060 0.000 0.291 98 A C -1.312 176.201 177.584 -0.119 0.000 1.075 98 A CA -0.189 51.762 52.037 -0.143 0.000 0.671 98 A CB 0.598 19.513 19.000 -0.142 0.000 1.277 98 A HN 0.743 nan 8.150 nan 0.000 0.417 99 I N 0.408 120.932 120.570 -0.077 0.000 2.894 99 I HA 0.735 4.869 4.170 -0.060 0.000 0.302 99 I C -0.860 175.231 176.117 -0.044 0.000 1.188 99 I CA -0.339 60.922 61.300 -0.065 0.000 1.014 99 I CB 2.372 40.351 38.000 -0.035 0.000 1.242 99 I HN 1.075 nan 8.210 nan 0.000 0.430 100 S N 6.470 122.146 115.700 -0.041 0.000 2.548 100 S HA 0.713 5.147 4.470 -0.060 0.000 0.276 100 S C -1.061 173.528 174.600 -0.020 0.000 1.129 100 S CA -0.862 57.321 58.200 -0.028 0.000 0.931 100 S CB 1.816 64.996 63.200 -0.032 0.000 1.068 100 S HN 0.617 nan 8.310 nan 0.000 0.480 101 M N 2.673 122.267 119.600 -0.009 0.000 2.456 101 M HA 0.574 5.018 4.480 -0.060 0.000 0.324 101 M C -0.543 175.753 176.300 -0.005 0.000 1.124 101 M CA -0.386 54.913 55.300 -0.002 0.000 0.959 101 M CB 2.440 35.043 32.600 0.006 0.000 1.692 101 M HN 0.776 nan 8.290 nan 0.000 0.444 102 K N 2.366 122.763 120.400 -0.005 0.000 2.464 102 K HA 0.524 4.808 4.320 -0.060 0.000 0.253 102 K C -0.927 175.670 176.600 -0.004 0.000 0.933 102 K CA -0.387 55.896 56.287 -0.006 0.000 0.801 102 K CB 1.800 34.294 32.500 -0.010 0.000 1.271 102 K HN 0.948 nan 8.250 nan 0.000 0.430 103 N N 0.000 118.697 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.704 4.740 -0.060 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667