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_E 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 0.019 0.000 0.831 2 P HA 0.415 nan 4.420 nan 0.000 0.271 2 P C 0.046 177.352 177.300 0.010 0.000 1.238 2 P CA 0.002 63.109 63.100 0.013 0.000 0.794 2 P CB 0.374 32.088 31.700 0.024 0.000 0.959 3 Q N -1.319 118.485 119.800 0.006 0.000 2.157 3 Q HA 0.191 4.531 4.340 0.001 0.000 0.235 3 Q C -0.537 175.464 176.000 0.001 0.000 0.803 3 Q CA 0.295 56.100 55.803 0.004 0.000 0.967 3 Q CB 0.997 29.735 28.738 0.001 0.000 1.150 3 Q HN 0.438 nan 8.270 nan 0.000 0.482 4 T N -0.306 114.249 114.554 0.001 0.000 2.923 4 T HA 0.252 4.603 4.350 0.001 0.000 0.311 4 T C 0.565 175.263 174.700 -0.003 0.000 1.183 4 T CA -0.577 61.521 62.100 -0.003 0.000 1.020 4 T CB 1.856 70.720 68.868 -0.006 0.000 1.165 4 T HN 0.083 nan 8.240 nan 0.000 0.482 5 I N 1.681 122.245 120.570 -0.010 0.000 2.151 5 I HA -0.250 3.921 4.170 0.001 0.000 0.243 5 I C 2.239 178.347 176.117 -0.015 0.000 1.080 5 I CA 1.916 63.206 61.300 -0.017 0.000 1.339 5 I CB 0.021 38.002 38.000 -0.031 0.000 1.039 5 I HN 0.750 nan 8.210 nan 0.000 0.409 6 T N 0.102 114.646 114.554 -0.016 0.000 2.652 6 T HA -0.299 4.052 4.350 0.001 0.000 0.267 6 T C 1.700 176.398 174.700 -0.005 0.000 1.039 6 T CA 1.934 64.025 62.100 -0.016 0.000 1.153 6 T CB -0.394 68.464 68.868 -0.018 0.000 0.863 6 T HN 0.525 nan 8.240 nan 0.000 0.428 7 E N 0.694 120.893 120.200 -0.002 0.000 2.085 7 E HA -0.144 4.207 4.350 0.001 0.000 0.194 7 E C 2.229 178.838 176.600 0.016 0.000 0.994 7 E CA 0.856 57.256 56.400 0.001 0.000 0.801 7 E CB -0.225 29.474 29.700 -0.001 0.000 0.743 7 E HN 0.317 nan 8.360 nan 0.000 0.453 8 L N 0.962 122.203 121.223 0.031 0.000 2.046 8 L HA -0.170 4.171 4.340 0.001 0.000 0.208 8 L C 2.426 179.380 176.870 0.140 0.000 1.077 8 L CA 1.817 56.705 54.840 0.080 0.000 0.747 8 L CB -1.268 40.833 42.059 0.069 0.000 0.896 8 L HN 0.443 nan 8.230 nan 0.000 0.432 9 c N 0.009 118.651 118.600 0.071 0.000 2.425 9 c HA -0.136 4.434 4.570 0.001 0.000 0.277 9 c C 3.109 177.260 174.090 0.101 0.000 1.280 9 c CA 1.363 57.731 56.329 0.065 0.000 1.744 9 c CB -0.844 41.654 42.510 -0.019 0.000 1.989 9 c HN 0.675 nan 8.230 nan 0.000 0.491 10 S N 0.142 115.870 115.700 0.046 0.000 2.419 10 S HA -0.144 4.327 4.470 0.001 0.000 0.233 10 S C 1.538 176.131 174.600 -0.012 0.000 1.016 10 S CA 1.099 59.309 58.200 0.017 0.000 0.974 10 S CB -0.403 62.795 63.200 -0.005 0.000 0.786 10 S HN 0.710 nan 8.310 nan 0.000 0.492 11 E N -0.489 119.673 120.200 -0.063 0.000 2.401 11 E HA -0.078 4.273 4.350 0.001 0.000 0.199 11 E C -0.540 175.780 176.600 -0.467 0.000 1.023 11 E CA 0.664 56.889 56.400 -0.291 0.000 0.859 11 E CB 0.047 29.462 29.700 -0.475 0.000 0.780 11 E HN 0.557 nan 8.360 nan 0.000 0.523 12 Y N -0.281 120.030 120.300 0.019 0.000 2.509 12 Y HA 0.332 4.883 4.550 0.001 0.000 0.341 12 Y C 0.474 176.413 175.900 0.066 0.000 1.038 12 Y CA -1.095 57.041 58.100 0.059 0.000 1.089 12 Y CB 1.090 39.590 38.460 0.068 0.000 1.241 12 Y HN -0.252 nan 8.280 nan 0.000 0.468 13 R N 1.696 122.355 120.500 0.265 0.000 2.459 13 R HA 0.197 4.537 4.340 0.001 0.000 0.281 13 R C -0.260 176.188 176.300 0.246 0.000 1.050 13 R CA -0.043 56.172 56.100 0.191 0.000 1.055 13 R CB 0.267 30.659 30.300 0.153 0.000 1.045 13 R HN 0.948 nan 8.270 nan 0.000 0.495 14 N N 0.743 119.552 118.700 0.182 0.000 2.741 14 N HA -0.173 4.567 4.740 0.001 0.000 0.250 14 N C -0.685 174.942 175.510 0.196 0.000 1.115 14 N CA 1.633 54.805 53.050 0.203 0.000 0.724 14 N CB -1.392 37.249 38.487 0.256 0.000 1.090 14 N HN 0.843 nan 8.380 nan 0.000 0.558 15 T N -2.656 111.955 114.554 0.095 0.000 2.938 15 T HA 0.690 5.041 4.350 0.001 0.000 0.285 15 T C -0.225 174.480 174.700 0.009 0.000 1.028 15 T CA -0.617 61.463 62.100 -0.033 0.000 1.005 15 T CB 3.261 72.041 68.868 -0.146 0.000 1.157 15 T HN 0.258 nan 8.240 nan 0.000 0.550 16 Q N 0.554 120.351 119.800 -0.004 0.000 2.541 16 Q HA 0.349 4.690 4.340 0.001 0.000 0.259 16 Q C -1.951 174.074 176.000 0.043 0.000 0.974 16 Q CA -0.834 54.978 55.803 0.016 0.000 0.955 16 Q CB 1.668 30.435 28.738 0.050 0.000 1.517 16 Q HN 0.730 nan 8.270 nan 0.000 0.412 17 I N 3.225 123.780 120.570 -0.025 0.000 2.472 17 I HA 0.322 4.493 4.170 0.001 0.000 0.290 17 I C -0.733 175.357 176.117 -0.045 0.000 1.016 17 I CA -0.243 61.054 61.300 -0.005 0.000 1.348 17 I CB 0.545 38.520 38.000 -0.042 0.000 1.417 17 I HN 0.636 nan 8.210 nan 0.000 0.521 18 Y N 2.558 122.820 120.300 -0.064 0.000 2.391 18 Y HA 0.273 4.824 4.550 0.002 0.000 0.341 18 Y C 0.350 176.195 175.900 -0.092 0.000 0.965 18 Y CA -0.606 57.468 58.100 -0.044 0.000 1.067 18 Y CB 2.091 40.553 38.460 0.004 0.000 1.199 18 Y HN 0.384 nan 8.280 nan 0.000 0.450 19 T N 5.454 120.037 114.554 0.048 0.000 2.738 19 T HA 0.275 4.625 4.350 0.001 0.000 0.298 19 T C 0.874 175.553 174.700 -0.035 0.000 0.962 19 T CA -0.259 61.832 62.100 -0.014 0.000 0.972 19 T CB 0.391 69.243 68.868 -0.026 0.000 0.928 19 T HN 0.418 nan 8.240 nan 0.000 0.474 20 I N 2.588 123.090 120.570 -0.114 0.000 2.522 20 I HA 0.155 4.326 4.170 0.001 0.000 0.240 20 I C 1.231 177.258 176.117 -0.149 0.000 1.078 20 I CA 0.226 61.387 61.300 -0.231 0.000 1.422 20 I CB -1.541 36.155 38.000 -0.506 0.000 1.188 20 I HN 0.670 nan 8.210 nan 0.000 0.442 21 N N 1.976 120.616 118.700 -0.101 0.000 2.671 21 N HA -0.217 4.524 4.740 0.001 0.000 0.261 21 N C -0.824 174.677 175.510 -0.015 0.000 1.053 21 N CA 0.859 53.884 53.050 -0.042 0.000 0.732 21 N CB -0.496 37.974 38.487 -0.027 0.000 0.887 21 N HN 0.588 nan 8.380 nan 0.000 0.546 22 D N -1.112 119.295 120.400 0.011 0.000 2.755 22 D HA 0.255 4.895 4.640 0.001 0.000 0.277 22 D C -1.211 175.216 176.300 0.212 0.000 1.261 22 D CA -0.662 53.395 54.000 0.095 0.000 0.759 22 D CB 0.741 41.603 40.800 0.104 0.000 1.279 22 D HN 0.292 nan 8.370 nan 0.000 0.420 23 K N 0.741 121.277 120.400 0.226 0.000 2.090 23 K HA 0.617 4.938 4.320 0.001 0.000 0.250 23 K C 0.055 176.848 176.600 0.321 0.000 1.004 23 K CA -0.762 55.663 56.287 0.230 0.000 0.919 23 K CB 0.948 33.507 32.500 0.098 0.000 1.045 23 K HN 0.368 nan 8.250 nan 0.000 0.471 24 I N 2.917 123.596 120.570 0.181 0.000 2.517 24 I HA -0.081 4.090 4.170 0.001 0.000 0.285 24 I C 1.142 177.299 176.117 0.067 0.000 1.106 24 I CA -0.305 60.939 61.300 -0.093 0.000 1.402 24 I CB 0.671 38.699 38.000 0.047 0.000 1.399 24 I HN 0.668 nan 8.210 nan 0.000 0.535 25 L N 5.918 127.103 121.223 -0.063 0.000 2.023 25 L HA -0.004 4.336 4.340 0.001 0.000 0.205 25 L C 1.044 177.997 176.870 0.138 0.000 1.073 25 L CA 1.484 56.365 54.840 0.068 0.000 0.745 25 L CB 0.038 42.116 42.059 0.031 0.000 0.900 25 L HN 0.722 nan 8.230 nan 0.000 0.435 26 S N -2.232 113.455 115.700 -0.021 0.000 2.569 26 S HA 0.455 4.926 4.470 0.001 0.000 0.280 26 S C -1.385 173.056 174.600 -0.265 0.000 1.111 26 S CA -0.603 57.532 58.200 -0.109 0.000 0.887 26 S CB 1.353 64.504 63.200 -0.082 0.000 1.095 26 S HN 0.166 nan 8.310 nan 0.000 0.476 27 Y N 1.805 121.741 120.300 -0.607 0.000 2.346 27 Y HA 0.612 5.162 4.550 -0.000 0.000 0.332 27 Y C -0.842 174.858 175.900 -0.332 0.000 0.985 27 Y CA -0.167 57.612 58.100 -0.534 0.000 1.112 27 Y CB 1.971 39.916 38.460 -0.858 0.000 1.170 27 Y HN 0.780 nan 8.280 nan 0.000 0.447 28 T N 6.267 120.460 114.554 -0.601 0.000 2.856 28 T HA 0.385 4.735 4.350 0.001 0.000 0.283 28 T C -1.451 172.874 174.700 -0.624 0.000 1.008 28 T CA -0.773 61.064 62.100 -0.439 0.000 0.997 28 T CB 1.522 70.235 68.868 -0.259 0.000 0.992 28 T HN 0.688 nan 8.240 nan 0.000 0.454 29 E N 1.294 121.277 120.200 -0.361 0.000 2.275 29 E HA 0.534 4.885 4.350 0.001 0.000 0.270 29 E C -1.493 175.037 176.600 -0.116 0.000 0.882 29 E CA -0.582 55.665 56.400 -0.255 0.000 0.758 29 E CB 1.641 31.276 29.700 -0.109 0.000 1.195 29 E HN 0.547 nan 8.360 nan 0.000 0.419 30 S N 4.177 119.820 115.700 -0.095 0.000 2.532 30 S HA 0.393 4.864 4.470 0.001 0.000 0.299 30 S C 0.101 174.679 174.600 -0.037 0.000 1.105 30 S CA -0.637 57.529 58.200 -0.058 0.000 1.018 30 S CB 0.880 64.042 63.200 -0.062 0.000 1.021 30 S HN 0.653 nan 8.310 nan 0.000 0.483 31 M N 3.575 123.161 119.600 -0.023 0.000 2.405 31 M HA 0.596 5.076 4.480 0.001 0.000 0.292 31 M C 0.369 176.661 176.300 -0.014 0.000 1.111 31 M CA -0.584 54.708 55.300 -0.014 0.000 0.979 31 M CB 0.359 32.955 32.600 -0.007 0.000 1.426 31 M HN 0.484 nan 8.290 nan 0.000 0.509 32 A N 1.572 124.381 122.820 -0.018 0.000 2.425 32 A HA 0.619 4.940 4.320 0.001 0.000 0.249 32 A C 0.868 178.443 177.584 -0.015 0.000 1.084 32 A CA -0.060 51.967 52.037 -0.016 0.000 0.781 32 A CB -0.165 18.824 19.000 -0.019 0.000 1.019 32 A HN 0.610 nan 8.150 nan 0.000 0.490 33 G N 0.966 109.759 108.800 -0.012 0.000 2.097 33 G HA2 0.277 4.238 3.960 0.001 0.000 0.256 33 G HA3 0.277 4.238 3.960 0.001 0.000 0.256 33 G C 0.573 175.466 174.900 -0.011 0.000 1.082 33 G CA 0.651 45.745 45.100 -0.010 0.000 0.956 33 G HN 1.016 nan 8.290 nan 0.000 0.420 34 K N 0.033 120.427 120.400 -0.010 0.000 3.500 34 K HA -0.203 4.118 4.320 0.001 0.000 0.313 34 K C 1.292 177.885 176.600 -0.012 0.000 1.338 34 K CA 1.406 57.687 56.287 -0.010 0.000 0.963 34 K CB -0.503 31.991 32.500 -0.010 0.000 1.267 34 K HN 0.475 nan 8.250 nan 0.000 0.448 35 R N 1.447 121.937 120.500 -0.016 0.000 2.642 35 R HA 0.117 4.457 4.340 0.001 0.000 0.435 35 R C -1.213 175.070 176.300 -0.027 0.000 1.046 35 R CA -0.129 55.958 56.100 -0.022 0.000 1.103 35 R CB 0.475 30.759 30.300 -0.025 0.000 1.425 35 R HN 0.083 nan 8.270 nan 0.000 0.586 36 E N 1.948 122.135 120.200 -0.022 0.000 1.795 36 E HA 0.130 4.480 4.350 0.001 0.000 0.261 36 E C 0.194 176.777 176.600 -0.030 0.000 1.238 36 E CA 0.347 56.732 56.400 -0.024 0.000 1.001 36 E CB 0.072 29.762 29.700 -0.016 0.000 1.065 36 E HN 0.357 nan 8.360 nan 0.000 0.418 37 M N -1.293 118.279 119.600 -0.047 0.000 2.755 37 M HA 0.662 5.143 4.480 0.001 0.000 0.273 37 M C -1.220 175.016 176.300 -0.107 0.000 1.278 37 M CA -1.301 53.965 55.300 -0.056 0.000 0.819 37 M CB 1.546 34.120 32.600 -0.045 0.000 1.694 37 M HN -0.070 nan 8.290 nan 0.000 0.460 38 V N 1.782 121.625 119.914 -0.118 0.000 2.540 38 V HA 0.625 4.746 4.120 0.001 0.000 0.302 38 V C -0.832 175.148 176.094 -0.191 0.000 1.035 38 V CA -0.502 61.660 62.300 -0.231 0.000 0.873 38 V CB 2.129 33.843 31.823 -0.180 0.000 0.992 38 V HN 0.695 nan 8.190 nan 0.000 0.428 39 I N 6.062 126.465 120.570 -0.279 0.000 2.436 39 I HA 0.563 4.733 4.170 0.001 0.000 0.289 39 I C -0.374 175.623 176.117 -0.200 0.000 1.010 39 I CA -0.543 60.653 61.300 -0.175 0.000 1.098 39 I CB 1.818 39.728 38.000 -0.150 0.000 1.266 39 I HN 0.589 nan 8.210 nan 0.000 0.434 40 I N 1.903 122.425 120.570 -0.081 0.000 2.750 40 I HA 0.782 4.953 4.170 0.001 0.000 0.308 40 I C -0.505 175.551 176.117 -0.103 0.000 1.016 40 I CA -0.324 60.914 61.300 -0.104 0.000 1.098 40 I CB 2.345 40.311 38.000 -0.057 0.000 1.279 40 I HN 0.364 nan 8.210 nan 0.000 0.454 41 T N 3.098 117.491 114.554 -0.268 0.000 2.894 41 T HA 0.662 5.013 4.350 0.001 0.000 0.309 41 T C -1.228 173.214 174.700 -0.431 0.000 1.208 41 T CA -0.281 61.695 62.100 -0.207 0.000 1.016 41 T CB 1.272 70.070 68.868 -0.117 0.000 1.192 41 T HN 0.448 nan 8.240 nan 0.000 0.491 42 F N 1.175 121.181 119.950 0.092 0.000 2.618 42 F HA 0.440 4.968 4.527 0.001 0.000 0.332 42 F C 1.542 177.381 175.800 0.066 0.000 1.061 42 F CA -1.129 56.932 58.000 0.102 0.000 0.974 42 F CB 1.465 40.546 39.000 0.136 0.000 1.310 42 F HN 0.592 nan 8.300 nan 0.000 0.491 43 K N -0.971 119.595 120.400 0.275 0.000 2.209 43 K HA -0.106 4.215 4.320 0.001 0.000 0.204 43 K C 1.391 178.070 176.600 0.130 0.000 1.048 43 K CA 1.837 58.218 56.287 0.157 0.000 0.940 43 K CB -0.380 32.199 32.500 0.131 0.000 0.729 43 K HN 0.546 nan 8.250 nan 0.000 0.451 44 S N -0.339 115.456 115.700 0.158 0.000 2.515 44 S HA 0.106 4.577 4.470 0.001 0.000 0.231 44 S C 1.546 176.198 174.600 0.087 0.000 0.987 44 S CA 0.286 58.551 58.200 0.108 0.000 0.936 44 S CB -0.332 62.931 63.200 0.105 0.000 0.766 44 S HN 0.710 nan 8.310 nan 0.000 0.528 45 G N 0.641 109.500 108.800 0.098 0.000 2.159 45 G HA2 -0.178 3.782 3.960 0.001 0.000 0.227 45 G HA3 -0.178 3.782 3.960 0.001 0.000 0.227 45 G C -0.374 174.526 174.900 0.000 0.000 0.986 45 G CA -0.132 44.993 45.100 0.043 0.000 0.651 45 G HN 0.499 nan 8.290 nan 0.000 0.523 46 E N 1.399 121.624 120.200 0.042 0.000 2.257 46 E HA 0.450 4.800 4.350 0.001 0.000 0.278 46 E C 0.019 176.470 176.600 -0.249 0.000 1.049 46 E CA 0.290 56.600 56.400 -0.149 0.000 0.876 46 E CB 1.104 30.788 29.700 -0.027 0.000 1.035 46 E HN 0.206 nan 8.360 nan 0.000 0.419 47 T N 3.705 117.942 114.554 -0.527 0.000 2.797 47 T HA 0.614 4.964 4.350 0.001 0.000 0.279 47 T C -0.473 173.855 174.700 -0.620 0.000 0.991 47 T CA -0.435 61.441 62.100 -0.375 0.000 0.979 47 T CB 0.297 69.038 68.868 -0.211 0.000 0.943 47 T HN 0.188 nan 8.240 nan 0.000 0.444 48 F N 1.457 121.403 119.950 -0.006 0.000 2.599 48 F HA 0.587 5.114 4.527 0.001 0.000 0.311 48 F C 0.173 175.963 175.800 -0.017 0.000 1.076 48 F CA -1.167 56.828 58.000 -0.008 0.000 0.937 48 F CB 2.033 41.045 39.000 0.020 0.000 1.282 48 F HN 0.497 nan 8.300 nan 0.000 0.460 49 Q N -0.116 119.807 119.800 0.206 0.000 2.496 49 Q HA 0.880 5.221 4.340 0.001 0.000 0.286 49 Q C -2.117 173.951 176.000 0.113 0.000 1.103 49 Q CA -1.127 54.736 55.803 0.100 0.000 0.813 49 Q CB 2.630 31.401 28.738 0.056 0.000 1.444 49 Q HN 0.443 nan 8.270 nan 0.000 0.443 50 V N 1.720 121.672 119.914 0.064 0.000 2.376 50 V HA 0.244 4.364 4.120 0.001 0.000 0.287 50 V C -0.450 175.673 176.094 0.049 0.000 1.015 50 V CA -0.637 61.705 62.300 0.069 0.000 0.834 50 V CB 1.198 33.043 31.823 0.036 0.000 1.001 50 V HN 0.771 nan 8.190 nan 0.000 0.428 51 E N 2.389 122.639 120.200 0.083 0.000 2.438 51 E HA 0.173 4.524 4.350 0.001 0.000 0.261 51 E C -0.340 176.295 176.600 0.059 0.000 1.103 51 E CA -0.278 56.170 56.400 0.080 0.000 0.959 51 E CB 0.950 30.728 29.700 0.131 0.000 0.958 51 E HN 0.467 nan 8.360 nan 0.000 0.447 52 V N 3.403 123.349 119.914 0.054 0.000 2.715 52 V HA 0.063 4.184 4.120 0.001 0.000 0.299 52 V C -2.064 174.082 176.094 0.087 0.000 1.054 52 V CA -1.414 60.907 62.300 0.035 0.000 1.077 52 V CB 0.420 32.255 31.823 0.020 0.000 0.972 52 V HN 0.599 nan 8.190 nan 0.000 0.484 53 P HA 0.261 nan 4.420 nan 0.000 0.262 53 P C 0.202 177.594 177.300 0.152 0.000 1.199 53 P CA 0.665 63.804 63.100 0.066 0.000 0.763 53 P CB 0.466 32.156 31.700 -0.016 0.000 0.790 54 G N 0.951 109.921 108.800 0.282 0.000 3.086 54 G HA2 0.364 4.324 3.960 0.001 0.000 0.282 54 G HA3 0.364 4.324 3.960 0.001 0.000 0.282 54 G C 0.875 175.786 174.900 0.018 0.000 1.343 54 G CA -0.290 44.852 45.100 0.071 0.000 0.895 54 G HN 0.317 nan 8.290 nan 0.000 0.557 55 S N -0.453 115.221 115.700 -0.044 0.000 2.442 55 S HA -0.188 4.283 4.470 0.001 0.000 0.236 55 S C 1.942 176.474 174.600 -0.114 0.000 1.007 55 S CA 1.784 59.951 58.200 -0.055 0.000 0.965 55 S CB -0.241 62.929 63.200 -0.051 0.000 0.773 55 S HN 0.716 nan 8.310 nan 0.000 0.504 56 Q N 1.306 120.965 119.800 -0.236 0.000 2.364 56 Q HA -0.067 4.274 4.340 0.001 0.000 0.207 56 Q C -0.303 175.448 176.000 -0.416 0.000 0.970 56 Q CA 0.945 56.528 55.803 -0.366 0.000 0.888 56 Q CB -0.662 27.765 28.738 -0.518 0.000 0.951 56 Q HN 0.776 nan 8.270 nan 0.000 0.469 57 H N 1.177 120.191 119.070 -0.094 0.000 2.472 57 H HA 0.466 5.023 4.556 0.002 0.000 0.335 57 H C 0.287 175.595 175.328 -0.034 0.000 1.136 57 H CA -0.788 55.217 56.048 -0.072 0.000 1.264 57 H CB 1.326 31.051 29.762 -0.062 0.000 1.486 57 H HN 0.245 nan 8.280 nan 0.000 0.517 58 I N -1.290 119.349 120.570 0.115 0.000 2.797 58 I HA 0.260 4.431 4.170 0.001 0.000 0.310 58 I C 0.294 176.452 176.117 0.068 0.000 0.990 58 I CA -0.606 60.737 61.300 0.071 0.000 1.228 58 I CB 1.176 39.216 38.000 0.066 0.000 1.406 58 I HN 0.512 nan 8.210 nan 0.000 0.534 59 D N 1.397 121.825 120.400 0.046 0.000 2.123 59 D HA -0.203 4.437 4.640 0.001 0.000 0.196 59 D C 2.258 178.577 176.300 0.031 0.000 0.992 59 D CA 2.369 56.390 54.000 0.034 0.000 0.833 59 D CB 0.097 40.913 40.800 0.026 0.000 0.954 59 D HN 0.798 nan 8.370 nan 0.000 0.455 60 S N -0.494 115.229 115.700 0.038 0.000 2.447 60 S HA -0.173 4.298 4.470 0.001 0.000 0.233 60 S C 1.808 176.429 174.600 0.034 0.000 1.006 60 S CA 0.655 58.877 58.200 0.036 0.000 0.957 60 S CB -0.205 63.021 63.200 0.044 0.000 0.773 60 S HN 0.285 nan 8.310 nan 0.000 0.507 61 Q N 0.645 120.470 119.800 0.042 0.000 2.245 61 Q HA 0.019 4.360 4.340 0.001 0.000 0.201 61 Q C 1.826 177.803 176.000 -0.038 0.000 0.955 61 Q CA 0.666 56.485 55.803 0.027 0.000 0.870 61 Q CB 0.004 28.788 28.738 0.076 0.000 0.945 61 Q HN 0.452 nan 8.270 nan 0.000 0.461 62 K N 0.846 121.226 120.400 -0.034 0.000 2.020 62 K HA -0.164 4.156 4.320 0.001 0.000 0.212 62 K C 1.825 178.396 176.600 -0.049 0.000 1.050 62 K CA 1.145 57.396 56.287 -0.059 0.000 0.929 62 K CB -0.178 32.309 32.500 -0.023 0.000 0.714 62 K HN 0.053 nan 8.250 nan 0.000 0.443 63 K N 0.581 120.968 120.400 -0.021 0.000 2.097 63 K HA 0.023 4.344 4.320 0.001 0.000 0.205 63 K C 2.123 178.715 176.600 -0.014 0.000 1.050 63 K CA 1.100 57.379 56.287 -0.013 0.000 0.938 63 K CB -0.370 32.129 32.500 -0.002 0.000 0.718 63 K HN 0.178 nan 8.250 nan 0.000 0.442 64 A N 1.132 123.945 122.820 -0.012 0.000 2.015 64 A HA -0.064 4.256 4.320 0.001 0.000 0.219 64 A C 2.197 179.771 177.584 -0.017 0.000 1.163 64 A CA 0.871 52.906 52.037 -0.004 0.000 0.646 64 A CB -0.477 18.530 19.000 0.011 0.000 0.806 64 A HN 0.178 nan 8.150 nan 0.000 0.448 65 I N -0.381 120.158 120.570 -0.052 0.000 2.252 65 I HA -0.190 3.981 4.170 0.001 0.000 0.245 65 I C 2.359 178.455 176.117 -0.035 0.000 1.102 65 I CA 1.079 62.336 61.300 -0.072 0.000 1.385 65 I CB -0.338 37.560 38.000 -0.170 0.000 1.064 65 I HN 0.272 nan 8.210 nan 0.000 0.414 66 E N 0.725 120.907 120.200 -0.030 0.000 2.085 66 E HA -0.258 4.093 4.350 0.001 0.000 0.194 66 E C 2.145 178.748 176.600 0.005 0.000 0.994 66 E CA 1.126 57.520 56.400 -0.010 0.000 0.801 66 E CB -0.464 29.230 29.700 -0.010 0.000 0.743 66 E HN 0.444 nan 8.360 nan 0.000 0.453 67 R N 0.150 120.653 120.500 0.004 0.000 2.096 67 R HA -0.107 4.233 4.340 0.001 0.000 0.235 67 R C 2.265 178.577 176.300 0.019 0.000 1.127 67 R CA 1.378 57.485 56.100 0.011 0.000 0.968 67 R CB -0.163 30.142 30.300 0.009 0.000 0.861 67 R HN 0.056 nan 8.270 nan 0.000 0.440 68 M N 1.164 120.775 119.600 0.018 0.000 2.159 68 M HA -0.108 4.373 4.480 0.001 0.000 0.263 68 M C 1.586 177.914 176.300 0.046 0.000 1.063 68 M CA 1.789 57.105 55.300 0.028 0.000 1.110 68 M CB 0.053 32.668 32.600 0.025 0.000 1.374 68 M HN 0.013 nan 8.290 nan 0.000 0.411 69 K N -0.386 120.042 120.400 0.046 0.000 2.103 69 K HA -0.118 4.203 4.320 0.001 0.000 0.204 69 K C 1.557 178.215 176.600 0.097 0.000 1.052 69 K CA 1.341 57.674 56.287 0.078 0.000 0.945 69 K CB -0.242 32.292 32.500 0.056 0.000 0.722 69 K HN 0.355 nan 8.250 nan 0.000 0.443 70 D N 0.249 120.684 120.400 0.058 0.000 2.097 70 D HA -0.140 4.500 4.640 0.001 0.000 0.195 70 D C 2.089 178.411 176.300 0.038 0.000 0.989 70 D CA 1.930 55.956 54.000 0.042 0.000 0.827 70 D CB -0.560 40.254 40.800 0.024 0.000 0.966 70 D HN 0.317 nan 8.370 nan 0.000 0.456 71 T N -0.063 114.515 114.554 0.040 0.000 2.684 71 T HA -0.137 4.214 4.350 0.001 0.000 0.267 71 T C 2.340 177.072 174.700 0.054 0.000 1.036 71 T CA 0.854 62.976 62.100 0.037 0.000 1.148 71 T CB -0.777 68.111 68.868 0.033 0.000 0.863 71 T HN 0.130 nan 8.240 nan 0.000 0.436 72 L N 0.696 121.973 121.223 0.090 0.000 2.131 72 L HA -0.027 4.314 4.340 0.001 0.000 0.210 72 L C 3.242 180.180 176.870 0.114 0.000 1.092 72 L CA 1.485 56.408 54.840 0.138 0.000 0.759 72 L CB -0.674 41.500 42.059 0.192 0.000 0.903 72 L HN 0.315 nan 8.230 nan 0.000 0.435 73 R N 0.913 121.433 120.500 0.033 0.000 2.064 73 R HA -0.196 4.145 4.340 0.001 0.000 0.228 73 R C 2.355 178.578 176.300 -0.129 0.000 1.144 73 R CA 1.803 57.740 56.100 -0.272 0.000 0.932 73 R CB -0.446 29.711 30.300 -0.238 0.000 0.833 73 R HN 0.179 nan 8.270 nan 0.000 0.429 74 I N 1.575 122.112 120.570 -0.056 0.000 2.264 74 I HA -0.209 3.962 4.170 0.001 0.000 0.248 74 I C 1.782 177.887 176.117 -0.020 0.000 1.111 74 I CA 1.795 63.073 61.300 -0.037 0.000 1.382 74 I CB -0.426 37.561 38.000 -0.022 0.000 1.060 74 I HN 0.235 nan 8.210 nan 0.000 0.418 75 T N -0.427 114.134 114.554 0.012 0.000 2.788 75 T HA -0.237 4.114 4.350 0.001 0.000 0.268 75 T C 1.684 176.404 174.700 0.033 0.000 1.044 75 T CA 1.937 64.055 62.100 0.030 0.000 1.139 75 T CB -0.509 68.397 68.868 0.064 0.000 0.867 75 T HN 0.536 nan 8.240 nan 0.000 0.454 76 Y N 1.650 121.907 120.300 -0.071 0.000 2.133 76 Y HA 0.006 4.557 4.550 0.000 0.000 0.287 76 Y C 1.984 177.832 175.900 -0.087 0.000 1.134 76 Y CA 1.052 59.104 58.100 -0.080 0.000 1.133 76 Y CB -0.586 37.791 38.460 -0.138 0.000 0.987 76 Y HN 0.090 nan 8.280 nan 0.000 0.502 77 L N -0.020 121.096 121.223 -0.179 0.000 2.127 77 L HA -0.222 4.119 4.340 0.001 0.000 0.211 77 L C 2.256 179.001 176.870 -0.209 0.000 1.089 77 L CA 2.035 56.740 54.840 -0.225 0.000 0.757 77 L CB -0.935 41.071 42.059 -0.087 0.000 0.899 77 L HN 0.448 nan 8.230 nan 0.000 0.434 78 T N -4.406 110.062 114.554 -0.144 0.000 3.129 78 T HA 0.049 4.400 4.350 0.001 0.000 0.251 78 T C 0.680 175.314 174.700 -0.111 0.000 1.117 78 T CA -0.137 61.901 62.100 -0.103 0.000 1.034 78 T CB -0.098 68.735 68.868 -0.058 0.000 0.968 78 T HN 0.367 nan 8.240 nan 0.000 0.526 79 E N 0.815 120.912 120.200 -0.172 0.000 2.539 79 E HA -0.153 4.197 4.350 0.001 0.000 0.253 79 E C -0.668 175.899 176.600 -0.054 0.000 1.145 79 E CA 0.445 56.760 56.400 -0.142 0.000 0.738 79 E CB -2.022 27.601 29.700 -0.128 0.000 1.308 79 E HN 0.557 nan 8.360 nan 0.000 0.409 80 T N 1.017 115.553 114.554 -0.030 0.000 2.913 80 T HA 0.179 4.530 4.350 0.001 0.000 0.297 80 T C 0.445 175.172 174.700 0.045 0.000 1.029 80 T CA -0.206 61.897 62.100 0.006 0.000 1.104 80 T CB 0.944 69.817 68.868 0.008 0.000 0.964 80 T HN 0.025 nan 8.240 nan 0.000 0.532 81 K N 2.582 123.009 120.400 0.045 0.000 2.172 81 K HA 0.356 4.677 4.320 0.001 0.000 0.276 81 K C -0.283 176.354 176.600 0.062 0.000 1.013 81 K CA -0.751 55.577 56.287 0.067 0.000 0.913 81 K CB 0.969 33.496 32.500 0.044 0.000 1.055 81 K HN 0.346 nan 8.250 nan 0.000 0.461 82 I N 2.558 123.180 120.570 0.087 0.000 2.396 82 I HA -0.008 4.162 4.170 0.001 0.000 0.292 82 I C 1.266 177.376 176.117 -0.012 0.000 0.999 82 I CA -0.053 61.275 61.300 0.046 0.000 1.310 82 I CB 1.187 39.232 38.000 0.076 0.000 1.404 82 I HN 0.719 nan 8.210 nan 0.000 0.496 83 D N 5.298 125.684 120.400 -0.024 0.000 2.255 83 D HA 0.066 4.707 4.640 0.001 0.000 0.224 83 D C 0.260 176.524 176.300 -0.060 0.000 0.997 83 D CA 1.487 55.466 54.000 -0.035 0.000 0.906 83 D CB 0.657 41.443 40.800 -0.024 0.000 1.047 83 D HN 0.530 nan 8.370 nan 0.000 0.458 84 K N -1.359 119.005 120.400 -0.060 0.000 2.372 84 K HA 0.645 4.966 4.320 0.001 0.000 0.251 84 K C -1.468 175.074 176.600 -0.097 0.000 1.055 84 K CA -1.071 55.173 56.287 -0.072 0.000 0.879 84 K CB 2.419 34.890 32.500 -0.049 0.000 1.384 84 K HN 0.122 nan 8.250 nan 0.000 0.465 85 L N -2.271 118.887 121.223 -0.107 0.000 2.549 85 L HA 0.508 4.849 4.340 0.001 0.000 0.259 85 L C -1.161 175.639 176.870 -0.118 0.000 0.934 85 L CA -0.839 53.908 54.840 -0.155 0.000 0.865 85 L CB 0.947 42.835 42.059 -0.284 0.000 1.352 85 L HN 0.731 nan 8.230 nan 0.000 0.410 86 c N 3.724 122.236 118.600 -0.147 0.000 2.307 86 c HA 0.958 5.529 4.570 0.001 0.000 0.340 86 c C 0.397 174.339 174.090 -0.248 0.000 1.275 86 c CA 0.165 56.394 56.329 -0.166 0.000 1.811 86 c CB -0.019 42.369 42.510 -0.204 0.000 2.372 86 c HN 1.010 nan 8.230 nan 0.000 0.531 87 V N 3.674 123.479 119.914 -0.181 0.000 3.141 87 V HA 0.717 4.837 4.120 0.001 0.000 0.312 87 V C -1.092 174.888 176.094 -0.190 0.000 1.157 87 V CA -0.885 61.323 62.300 -0.154 0.000 1.041 87 V CB 1.778 33.639 31.823 0.064 0.000 1.071 87 V HN 0.898 nan 8.190 nan 0.000 0.441 88 W N 3.044 124.393 121.300 0.080 0.000 2.291 88 W HA 0.383 5.043 4.660 0.000 0.000 0.312 88 W C 0.441 177.018 176.519 0.098 0.000 1.061 88 W CA -0.355 57.033 57.345 0.072 0.000 1.296 88 W CB 1.527 31.011 29.460 0.040 0.000 1.223 88 W HN 1.022 nan 8.180 nan 0.000 0.421 89 N N 1.102 119.971 118.700 0.282 0.000 2.383 89 N HA -0.159 4.582 4.740 0.001 0.000 0.192 89 N C 0.470 176.085 175.510 0.175 0.000 1.141 89 N CA 0.293 53.476 53.050 0.222 0.000 0.851 89 N CB -0.323 38.286 38.487 0.203 0.000 0.976 89 N HN 0.222 nan 8.380 nan 0.000 0.465 90 N N -0.008 118.805 118.700 0.189 0.000 2.276 90 N HA 0.041 4.782 4.740 0.001 0.000 0.212 90 N C -0.538 175.023 175.510 0.084 0.000 1.127 90 N CA 0.015 53.136 53.050 0.119 0.000 0.834 90 N CB 0.315 38.864 38.487 0.104 0.000 1.014 90 N HN 0.012 nan 8.380 nan 0.000 0.491 91 K N -0.246 120.218 120.400 0.106 0.000 2.444 91 K HA 0.506 4.826 4.320 0.001 0.000 0.252 91 K C -0.889 175.750 176.600 0.065 0.000 0.993 91 K CA -0.423 55.906 56.287 0.070 0.000 0.847 91 K CB 1.761 34.309 32.500 0.079 0.000 1.340 91 K HN -0.078 nan 8.250 nan 0.000 0.446 92 T N 2.562 117.136 114.554 0.034 0.000 2.965 92 T HA 0.375 4.725 4.350 0.001 0.000 0.306 92 T C -2.414 172.286 174.700 -0.000 0.000 0.991 92 T CA -1.172 60.936 62.100 0.013 0.000 1.001 92 T CB 1.503 70.373 68.868 0.003 0.000 0.984 92 T HN 0.264 nan 8.240 nan 0.000 0.446 93 P HA 0.235 nan 4.420 nan 0.000 0.271 93 P C -0.059 177.268 177.300 0.046 0.000 1.233 93 P CA -0.680 62.404 63.100 -0.026 0.000 0.789 93 P CB 0.489 32.161 31.700 -0.046 0.000 0.951 94 N N -0.012 118.721 118.700 0.056 0.000 2.458 94 N HA 0.048 4.788 4.740 0.001 0.000 0.258 94 N C -0.010 175.663 175.510 0.272 0.000 1.219 94 N CA 0.327 53.488 53.050 0.185 0.000 0.902 94 N CB -0.000 38.612 38.487 0.209 0.000 1.076 94 N HN 0.221 nan 8.380 nan 0.000 0.455 95 S N 1.671 117.553 115.700 0.304 0.000 2.489 95 S HA 0.374 4.844 4.470 0.001 0.000 0.277 95 S C 0.402 175.209 174.600 0.345 0.000 1.230 95 S CA -0.733 57.675 58.200 0.347 0.000 1.053 95 S CB 0.090 63.536 63.200 0.410 0.000 0.955 95 S HN 0.308 nan 8.310 nan 0.000 0.488 96 I N 4.250 124.953 120.570 0.222 0.000 2.556 96 I HA 0.164 4.335 4.170 0.001 0.000 0.284 96 I C 1.082 177.238 176.117 0.065 0.000 1.114 96 I CA -0.011 61.325 61.300 0.059 0.000 1.418 96 I CB 1.070 39.079 38.000 0.015 0.000 1.394 96 I HN 0.819 nan 8.210 nan 0.000 0.552 97 A N 5.117 127.800 122.820 -0.228 0.000 2.127 97 A HA 0.778 5.098 4.320 0.001 0.000 0.204 97 A C 0.644 178.080 177.584 -0.247 0.000 1.243 97 A CA 0.609 52.379 52.037 -0.444 0.000 0.887 97 A CB 0.384 18.599 19.000 -1.310 0.000 0.933 97 A HN 0.785 nan 8.150 nan 0.000 0.479 98 A N -0.943 121.757 122.820 -0.199 0.000 2.597 98 A HA 0.648 4.969 4.320 0.001 0.000 0.292 98 A C -1.459 176.059 177.584 -0.110 0.000 1.057 98 A CA -0.164 51.799 52.037 -0.124 0.000 0.674 98 A CB 0.392 19.317 19.000 -0.126 0.000 1.278 98 A HN 0.757 nan 8.150 nan 0.000 0.416 99 I N 0.741 121.269 120.570 -0.069 0.000 2.865 99 I HA 0.776 4.947 4.170 0.001 0.000 0.302 99 I C -0.367 175.727 176.117 -0.038 0.000 1.140 99 I CA -0.281 60.983 61.300 -0.060 0.000 1.021 99 I CB 2.319 40.298 38.000 -0.034 0.000 1.233 99 I HN 1.092 nan 8.210 nan 0.000 0.427 100 S N 6.628 122.307 115.700 -0.035 0.000 2.541 100 S HA 0.781 5.252 4.470 0.001 0.000 0.280 100 S C -1.028 173.564 174.600 -0.014 0.000 1.112 100 S CA -0.807 57.380 58.200 -0.022 0.000 0.925 100 S CB 1.908 65.092 63.200 -0.026 0.000 1.067 100 S HN 0.626 nan 8.310 nan 0.000 0.479 101 M N 2.340 121.937 119.600 -0.005 0.000 2.591 101 M HA 0.611 5.092 4.480 0.001 0.000 0.306 101 M C -0.650 175.649 176.300 -0.001 0.000 1.190 101 M CA -0.435 54.866 55.300 0.001 0.000 0.889 101 M CB 2.663 35.268 32.600 0.009 0.000 1.728 101 M HN 0.861 nan 8.290 nan 0.000 0.458 102 K N 1.326 121.725 120.400 -0.000 0.000 2.482 102 K HA 0.587 4.908 4.320 0.001 0.000 0.257 102 K C -1.144 175.456 176.600 -0.000 0.000 0.969 102 K CA -0.518 55.768 56.287 -0.002 0.000 0.842 102 K CB 1.391 33.888 32.500 -0.005 0.000 1.359 102 K HN 0.865 nan 8.250 nan 0.000 0.441 103 N N 0.000 118.699 118.700 -0.001 0.000 1.763 103 N HA 0.000 4.741 4.740 0.001 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667