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 1lt5_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 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.412 nan 4.420 nan 0.000 0.270 2 P C 0.096 177.404 177.300 0.012 0.000 1.223 2 P CA -0.123 62.987 63.100 0.017 0.000 0.785 2 P CB 0.459 32.177 31.700 0.030 0.000 0.923 3 Q N -0.801 119.002 119.800 0.006 0.000 2.245 3 Q HA 0.131 4.470 4.340 -0.002 0.000 0.236 3 Q C 0.195 176.195 176.000 -0.001 0.000 0.842 3 Q CA 0.311 56.116 55.803 0.003 0.000 0.945 3 Q CB 0.649 29.387 28.738 0.000 0.000 1.122 3 Q HN 0.673 nan 8.270 nan 0.000 0.506 4 T N -3.324 111.229 114.554 -0.002 0.000 2.883 4 T HA 0.414 4.763 4.350 -0.002 0.000 0.296 4 T C 0.582 175.276 174.700 -0.010 0.000 1.117 4 T CA -0.812 61.284 62.100 -0.008 0.000 1.006 4 T CB 1.415 70.277 68.868 -0.011 0.000 1.191 4 T HN 0.069 nan 8.240 nan 0.000 0.508 5 I N 0.588 121.146 120.570 -0.021 0.000 2.493 5 I HA -0.109 4.060 4.170 -0.002 0.000 0.254 5 I C 2.062 178.159 176.117 -0.033 0.000 1.160 5 I CA 1.408 62.688 61.300 -0.033 0.000 1.445 5 I CB -0.133 37.838 38.000 -0.048 0.000 1.086 5 I HN 0.850 nan 8.210 nan 0.000 0.433 6 T N 0.030 114.567 114.554 -0.027 0.000 2.812 6 T HA -0.199 4.150 4.350 -0.002 0.000 0.264 6 T C 1.722 176.416 174.700 -0.011 0.000 1.042 6 T CA 1.460 63.545 62.100 -0.026 0.000 1.140 6 T CB -0.160 68.692 68.868 -0.027 0.000 0.870 6 T HN 0.458 nan 8.240 nan 0.000 0.445 7 E N 0.636 120.833 120.200 -0.005 0.000 2.110 7 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 7 E C 2.174 178.787 176.600 0.023 0.000 0.988 7 E CA 0.681 57.083 56.400 0.003 0.000 0.804 7 E CB -0.154 29.547 29.700 0.002 0.000 0.745 7 E HN 0.414 nan 8.360 nan 0.000 0.458 8 L N 0.200 121.443 121.223 0.033 0.000 2.027 8 L HA -0.175 4.164 4.340 -0.002 0.000 0.206 8 L C 2.635 179.594 176.870 0.149 0.000 1.074 8 L CA 1.361 56.252 54.840 0.085 0.000 0.745 8 L CB -0.355 41.737 42.059 0.055 0.000 0.898 8 L HN 0.342 nan 8.230 nan 0.000 0.433 9 c N -0.502 118.130 118.600 0.054 0.000 2.413 9 c HA -0.148 4.421 4.570 -0.002 0.000 0.277 9 c C 2.997 177.149 174.090 0.104 0.000 1.265 9 c CA 1.482 57.830 56.329 0.030 0.000 1.752 9 c CB -0.806 41.668 42.510 -0.060 0.000 1.998 9 c HN 0.648 nan 8.230 nan 0.000 0.489 10 S N 0.206 115.941 115.700 0.059 0.000 2.474 10 S HA -0.108 4.361 4.470 -0.002 0.000 0.235 10 S C 1.398 176.011 174.600 0.022 0.000 0.997 10 S CA 0.878 59.100 58.200 0.037 0.000 0.949 10 S CB -0.414 62.791 63.200 0.008 0.000 0.766 10 S HN 0.728 nan 8.310 nan 0.000 0.517 11 E N -0.323 119.882 120.200 0.009 0.000 2.482 11 E HA 0.010 4.359 4.350 -0.002 0.000 0.196 11 E C -0.650 175.701 176.600 -0.415 0.000 1.047 11 E CA 0.473 56.749 56.400 -0.206 0.000 0.869 11 E CB 0.144 29.652 29.700 -0.319 0.000 0.836 11 E HN 0.537 nan 8.360 nan 0.000 0.520 12 Y N -0.264 120.054 120.300 0.029 0.000 2.549 12 Y HA 0.422 4.971 4.550 -0.002 0.000 0.339 12 Y C 0.371 176.319 175.900 0.079 0.000 1.053 12 Y CA -1.150 56.998 58.100 0.080 0.000 1.105 12 Y CB 1.181 39.708 38.460 0.112 0.000 1.258 12 Y HN -0.296 nan 8.280 nan 0.000 0.478 13 R N 0.263 120.929 120.500 0.278 0.000 2.532 13 R HA 0.335 4.674 4.340 -0.002 0.000 0.272 13 R C -0.276 176.181 176.300 0.262 0.000 1.032 13 R CA -0.580 55.637 56.100 0.196 0.000 1.089 13 R CB 0.240 30.625 30.300 0.143 0.000 1.098 13 R HN 0.843 nan 8.270 nan 0.000 0.526 14 N N -1.500 117.316 118.700 0.194 0.000 2.741 14 N HA -0.204 4.535 4.740 -0.002 0.000 0.250 14 N C -1.096 174.552 175.510 0.230 0.000 1.115 14 N CA 1.180 54.362 53.050 0.220 0.000 0.724 14 N CB -1.056 37.594 38.487 0.272 0.000 1.090 14 N HN 0.762 nan 8.380 nan 0.000 0.558 15 T N -2.920 111.706 114.554 0.120 0.000 2.932 15 T HA 0.646 4.995 4.350 -0.002 0.000 0.289 15 T C -0.514 174.190 174.700 0.008 0.000 1.039 15 T CA -0.784 61.311 62.100 -0.008 0.000 1.024 15 T CB 2.988 71.770 68.868 -0.143 0.000 1.090 15 T HN 0.207 nan 8.240 nan 0.000 0.496 16 Q N 0.886 120.683 119.800 -0.005 0.000 2.340 16 Q HA 0.534 4.873 4.340 -0.002 0.000 0.276 16 Q C -1.689 174.297 176.000 -0.024 0.000 1.048 16 Q CA -0.979 54.814 55.803 -0.016 0.000 0.832 16 Q CB 1.938 30.688 28.738 0.020 0.000 1.373 16 Q HN 0.667 nan 8.270 nan 0.000 0.409 17 I N 3.396 123.914 120.570 -0.086 0.000 2.385 17 I HA 0.298 4.467 4.170 -0.002 0.000 0.294 17 I C -0.939 175.107 176.117 -0.118 0.000 0.988 17 I CA -0.275 60.983 61.300 -0.069 0.000 1.265 17 I CB 0.788 38.742 38.000 -0.077 0.000 1.388 17 I HN 0.696 nan 8.210 nan 0.000 0.480 18 Y N 3.324 123.563 120.300 -0.102 0.000 2.341 18 Y HA 0.272 4.821 4.550 -0.003 0.000 0.338 18 Y C 0.521 176.348 175.900 -0.122 0.000 0.965 18 Y CA -0.513 57.540 58.100 -0.079 0.000 1.108 18 Y CB 1.959 40.382 38.460 -0.063 0.000 1.180 18 Y HN 0.382 nan 8.280 nan 0.000 0.458 19 T N 5.678 120.249 114.554 0.028 0.000 2.762 19 T HA 0.259 4.608 4.350 -0.002 0.000 0.303 19 T C 1.045 175.719 174.700 -0.044 0.000 0.977 19 T CA -0.201 61.882 62.100 -0.027 0.000 0.961 19 T CB 0.251 69.099 68.868 -0.034 0.000 0.944 19 T HN 0.467 nan 8.240 nan 0.000 0.481 20 I N 2.579 123.068 120.570 -0.134 0.000 2.499 20 I HA 0.097 4.266 4.170 -0.002 0.000 0.243 20 I C 1.420 177.441 176.117 -0.160 0.000 1.085 20 I CA 0.507 61.654 61.300 -0.256 0.000 1.422 20 I CB -1.157 36.481 38.000 -0.604 0.000 1.165 20 I HN 0.664 nan 8.210 nan 0.000 0.440 21 N N 2.406 121.036 118.700 -0.117 0.000 2.714 21 N HA -0.226 4.512 4.740 -0.002 0.000 0.253 21 N C -0.756 174.737 175.510 -0.029 0.000 1.024 21 N CA 0.823 53.840 53.050 -0.054 0.000 0.726 21 N CB -0.825 37.642 38.487 -0.034 0.000 0.908 21 N HN 0.549 nan 8.380 nan 0.000 0.542 22 D N -1.059 119.327 120.400 -0.023 0.000 2.653 22 D HA 0.315 4.954 4.640 -0.002 0.000 0.258 22 D C -0.921 175.493 176.300 0.189 0.000 1.252 22 D CA -0.561 53.482 54.000 0.071 0.000 0.777 22 D CB 0.855 41.711 40.800 0.094 0.000 1.339 22 D HN 0.383 nan 8.370 nan 0.000 0.422 23 K N 0.940 121.468 120.400 0.212 0.000 2.107 23 K HA 0.544 4.863 4.320 -0.002 0.000 0.251 23 K C 0.134 176.952 176.600 0.363 0.000 1.012 23 K CA -0.674 55.751 56.287 0.230 0.000 0.920 23 K CB 0.893 33.449 32.500 0.093 0.000 1.033 23 K HN 0.362 nan 8.250 nan 0.000 0.478 24 I N 2.522 123.240 120.570 0.247 0.000 2.556 24 I HA -0.096 4.073 4.170 -0.002 0.000 0.284 24 I C 1.194 177.376 176.117 0.109 0.000 1.114 24 I CA -0.336 60.961 61.300 -0.006 0.000 1.418 24 I CB 0.691 38.745 38.000 0.090 0.000 1.394 24 I HN 0.660 nan 8.210 nan 0.000 0.552 25 L N 6.006 127.220 121.223 -0.015 0.000 2.084 25 L HA 0.059 4.398 4.340 -0.002 0.000 0.202 25 L C 0.961 177.920 176.870 0.148 0.000 1.074 25 L CA 1.388 56.280 54.840 0.087 0.000 0.757 25 L CB -0.034 42.050 42.059 0.041 0.000 0.918 25 L HN 0.772 nan 8.230 nan 0.000 0.444 26 S N -2.144 113.550 115.700 -0.010 0.000 2.569 26 S HA 0.482 4.951 4.470 -0.002 0.000 0.280 26 S C -1.226 173.224 174.600 -0.250 0.000 1.111 26 S CA -0.607 57.530 58.200 -0.105 0.000 0.887 26 S CB 1.453 64.598 63.200 -0.091 0.000 1.095 26 S HN 0.190 nan 8.310 nan 0.000 0.476 27 Y N 1.089 121.026 120.300 -0.605 0.000 2.391 27 Y HA 0.660 5.210 4.550 0.000 0.000 0.341 27 Y C -1.015 174.679 175.900 -0.343 0.000 0.965 27 Y CA -0.181 57.591 58.100 -0.546 0.000 1.067 27 Y CB 2.184 40.092 38.460 -0.920 0.000 1.199 27 Y HN 0.863 nan 8.280 nan 0.000 0.450 28 T N 6.383 120.473 114.554 -0.773 0.000 2.881 28 T HA 0.321 4.669 4.350 -0.002 0.000 0.290 28 T C -1.554 172.717 174.700 -0.715 0.000 1.000 28 T CA -0.801 60.962 62.100 -0.561 0.000 0.978 28 T CB 1.414 70.096 68.868 -0.310 0.000 0.997 28 T HN 0.685 nan 8.240 nan 0.000 0.443 29 E N 1.829 121.738 120.200 -0.486 0.000 2.256 29 E HA 0.559 4.908 4.350 -0.002 0.000 0.268 29 E C -1.332 175.175 176.600 -0.155 0.000 0.877 29 E CA -0.572 55.631 56.400 -0.327 0.000 0.757 29 E CB 1.550 31.132 29.700 -0.197 0.000 1.183 29 E HN 0.529 nan 8.360 nan 0.000 0.418 30 S N 4.124 119.754 115.700 -0.117 0.000 2.500 30 S HA 0.419 4.888 4.470 -0.002 0.000 0.301 30 S C 0.194 174.767 174.600 -0.045 0.000 1.092 30 S CA -0.668 57.488 58.200 -0.072 0.000 1.030 30 S CB 0.969 64.126 63.200 -0.072 0.000 1.031 30 S HN 0.675 nan 8.310 nan 0.000 0.483 31 M N 3.390 122.972 119.600 -0.030 0.000 2.412 31 M HA 0.591 5.070 4.480 -0.002 0.000 0.315 31 M C 0.345 176.634 176.300 -0.018 0.000 1.092 31 M CA -0.594 54.694 55.300 -0.019 0.000 0.974 31 M CB 0.326 32.919 32.600 -0.011 0.000 1.437 31 M HN 0.484 nan 8.290 nan 0.000 0.524 32 A N 1.776 124.582 122.820 -0.023 0.000 2.477 32 A HA 0.579 4.898 4.320 -0.002 0.000 0.246 32 A C 0.878 178.452 177.584 -0.017 0.000 1.078 32 A CA 0.095 52.120 52.037 -0.020 0.000 0.770 32 A CB -0.283 18.703 19.000 -0.024 0.000 1.011 32 A HN 0.627 nan 8.150 nan 0.000 0.494 33 G N 1.468 110.260 108.800 -0.013 0.000 2.265 33 G HA2 0.348 4.307 3.960 -0.002 0.000 0.240 33 G HA3 0.348 4.307 3.960 -0.002 0.000 0.240 33 G C 0.598 175.491 174.900 -0.011 0.000 1.270 33 G CA 0.347 45.440 45.100 -0.011 0.000 0.901 33 G HN 0.995 nan 8.290 nan 0.000 0.507 34 K N 0.508 120.902 120.400 -0.009 0.000 3.587 34 K HA -0.152 4.167 4.320 -0.002 0.000 0.294 34 K C 0.800 177.393 176.600 -0.010 0.000 1.279 34 K CA 1.342 57.624 56.287 -0.008 0.000 1.004 34 K CB -0.939 31.556 32.500 -0.008 0.000 1.276 34 K HN 0.605 nan 8.250 nan 0.000 0.459 35 R N 1.181 121.672 120.500 -0.015 0.000 2.734 35 R HA 0.150 4.489 4.340 -0.002 0.000 0.395 35 R C -0.723 175.561 176.300 -0.026 0.000 1.096 35 R CA -0.258 55.830 56.100 -0.020 0.000 1.071 35 R CB 0.448 30.732 30.300 -0.026 0.000 1.348 35 R HN 0.143 nan 8.270 nan 0.000 0.600 36 E N 2.452 122.640 120.200 -0.020 0.000 1.791 36 E HA 0.149 4.498 4.350 -0.002 0.000 0.263 36 E C 0.589 177.173 176.600 -0.026 0.000 1.213 36 E CA 0.216 56.602 56.400 -0.022 0.000 0.991 36 E CB 0.230 29.921 29.700 -0.015 0.000 1.068 36 E HN 0.302 nan 8.360 nan 0.000 0.417 37 M N -1.262 118.313 119.600 -0.042 0.000 2.924 37 M HA 0.684 5.162 4.480 -0.002 0.000 0.271 37 M C -1.329 174.915 176.300 -0.093 0.000 1.280 37 M CA -1.232 54.040 55.300 -0.047 0.000 0.813 37 M CB 1.571 34.150 32.600 -0.035 0.000 1.658 37 M HN -0.056 nan 8.290 nan 0.000 0.467 38 V N 1.525 121.379 119.914 -0.099 0.000 2.709 38 V HA 0.662 4.781 4.120 -0.002 0.000 0.308 38 V C -0.961 175.039 176.094 -0.157 0.000 1.062 38 V CA -0.521 61.659 62.300 -0.200 0.000 0.901 38 V CB 2.287 34.020 31.823 -0.150 0.000 1.003 38 V HN 0.729 nan 8.190 nan 0.000 0.425 39 I N 5.636 126.063 120.570 -0.238 0.000 2.498 39 I HA 0.608 4.776 4.170 -0.002 0.000 0.290 39 I C -0.635 175.366 176.117 -0.193 0.000 1.032 39 I CA -0.628 60.579 61.300 -0.155 0.000 1.073 39 I CB 1.967 39.877 38.000 -0.150 0.000 1.251 39 I HN 0.583 nan 8.210 nan 0.000 0.426 40 I N 2.241 122.750 120.570 -0.103 0.000 2.689 40 I HA 0.813 4.981 4.170 -0.002 0.000 0.299 40 I C -0.310 175.683 176.117 -0.208 0.000 1.059 40 I CA -0.387 60.821 61.300 -0.154 0.000 1.055 40 I CB 2.362 40.295 38.000 -0.111 0.000 1.243 40 I HN 0.580 nan 8.210 nan 0.000 0.425 41 T N 0.598 114.960 114.554 -0.320 0.000 2.916 41 T HA 0.734 5.083 4.350 -0.002 0.000 0.292 41 T C -0.948 173.457 174.700 -0.492 0.000 1.055 41 T CA -0.551 61.376 62.100 -0.289 0.000 1.009 41 T CB 1.793 70.572 68.868 -0.148 0.000 1.118 41 T HN 0.451 nan 8.240 nan 0.000 0.497 42 F N 0.252 120.237 119.950 0.058 0.000 2.561 42 F HA 0.598 5.123 4.527 -0.004 0.000 0.321 42 F C 1.611 177.441 175.800 0.051 0.000 1.065 42 F CA -1.427 56.623 58.000 0.083 0.000 0.934 42 F CB 2.265 41.336 39.000 0.119 0.000 1.215 42 F HN 0.689 nan 8.300 nan 0.000 0.471 43 K N 0.407 120.958 120.400 0.251 0.000 2.160 43 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 43 K C 1.901 178.580 176.600 0.131 0.000 1.047 43 K CA 1.853 58.229 56.287 0.149 0.000 0.930 43 K CB -0.079 32.502 32.500 0.134 0.000 0.720 43 K HN 0.731 nan 8.250 nan 0.000 0.450 44 S N -1.220 114.582 115.700 0.171 0.000 2.469 44 S HA -0.046 4.423 4.470 -0.002 0.000 0.238 44 S C 1.467 176.124 174.600 0.096 0.000 0.998 44 S CA 1.065 59.339 58.200 0.124 0.000 0.957 44 S CB -0.189 63.090 63.200 0.132 0.000 0.764 44 S HN 0.565 nan 8.310 nan 0.000 0.514 45 G N -0.026 108.830 108.800 0.094 0.000 2.195 45 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.224 45 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.224 45 G C -0.216 174.676 174.900 -0.012 0.000 0.990 45 G CA 0.014 45.135 45.100 0.035 0.000 0.639 45 G HN 0.488 nan 8.290 nan 0.000 0.514 46 E N 1.306 121.511 120.200 0.009 0.000 2.313 46 E HA 0.543 4.892 4.350 -0.002 0.000 0.276 46 E C -0.083 176.312 176.600 -0.340 0.000 1.031 46 E CA 0.257 56.537 56.400 -0.199 0.000 0.857 46 E CB 1.209 30.771 29.700 -0.230 0.000 1.040 46 E HN 0.207 nan 8.360 nan 0.000 0.408 47 T N 3.291 117.480 114.554 -0.608 0.000 2.829 47 T HA 0.611 4.960 4.350 -0.002 0.000 0.280 47 T C -0.642 173.574 174.700 -0.807 0.000 0.999 47 T CA -0.445 61.352 62.100 -0.505 0.000 0.983 47 T CB 0.346 69.050 68.868 -0.273 0.000 0.968 47 T HN 0.165 nan 8.240 nan 0.000 0.446 48 F N 1.490 121.421 119.950 -0.032 0.000 2.603 48 F HA 0.589 5.116 4.527 -0.000 0.000 0.317 48 F C 0.077 175.864 175.800 -0.021 0.000 1.066 48 F CA -1.066 56.924 58.000 -0.016 0.000 0.941 48 F CB 2.093 41.106 39.000 0.022 0.000 1.291 48 F HN 0.509 nan 8.300 nan 0.000 0.472 49 Q N -0.062 119.865 119.800 0.211 0.000 2.484 49 Q HA 0.848 5.187 4.340 -0.002 0.000 0.285 49 Q C -2.134 173.945 176.000 0.133 0.000 1.097 49 Q CA -1.141 54.728 55.803 0.111 0.000 0.802 49 Q CB 2.580 31.357 28.738 0.065 0.000 1.444 49 Q HN 0.410 nan 8.270 nan 0.000 0.429 50 V N 1.968 121.932 119.914 0.083 0.000 2.347 50 V HA 0.226 4.345 4.120 -0.002 0.000 0.280 50 V C -0.229 175.910 176.094 0.074 0.000 1.021 50 V CA -0.557 61.799 62.300 0.093 0.000 0.847 50 V CB 1.065 32.924 31.823 0.060 0.000 0.990 50 V HN 0.767 nan 8.190 nan 0.000 0.444 51 E N 2.581 122.848 120.200 0.112 0.000 2.422 51 E HA 0.195 4.544 4.350 -0.002 0.000 0.260 51 E C -0.420 176.222 176.600 0.070 0.000 1.108 51 E CA -0.356 56.105 56.400 0.102 0.000 0.943 51 E CB 1.059 30.852 29.700 0.154 0.000 0.961 51 E HN 0.453 nan 8.360 nan 0.000 0.443 52 V N 3.864 123.815 119.914 0.062 0.000 2.637 52 V HA 0.063 4.182 4.120 -0.002 0.000 0.296 52 V C -2.003 174.143 176.094 0.087 0.000 1.046 52 V CA -1.373 60.949 62.300 0.037 0.000 1.066 52 V CB 0.468 32.306 31.823 0.025 0.000 0.968 52 V HN 0.603 nan 8.190 nan 0.000 0.483 53 P HA 0.308 nan 4.420 nan 0.000 0.265 53 P C 0.206 177.614 177.300 0.180 0.000 1.193 53 P CA 0.591 63.712 63.100 0.035 0.000 0.765 53 P CB 0.566 32.234 31.700 -0.054 0.000 0.823 54 G N 0.127 109.149 108.800 0.369 0.000 2.782 54 G HA2 0.277 4.236 3.960 -0.002 0.000 0.304 54 G HA3 0.277 4.236 3.960 -0.002 0.000 0.304 54 G C 0.795 175.721 174.900 0.044 0.000 1.315 54 G CA -0.131 45.036 45.100 0.113 0.000 0.791 54 G HN 0.285 nan 8.290 nan 0.000 0.519 55 S N -0.770 114.913 115.700 -0.028 0.000 2.374 55 S HA -0.203 4.266 4.470 -0.002 0.000 0.227 55 S C 2.313 176.863 174.600 -0.083 0.000 1.037 55 S CA 2.824 60.997 58.200 -0.044 0.000 1.024 55 S CB -0.214 62.956 63.200 -0.050 0.000 0.861 55 S HN 0.568 nan 8.310 nan 0.000 0.456 56 Q N 0.085 119.774 119.800 -0.185 0.000 2.435 56 Q HA 0.176 4.515 4.340 -0.002 0.000 0.207 56 Q C 0.083 175.927 176.000 -0.259 0.000 0.956 56 Q CA 0.761 56.418 55.803 -0.243 0.000 0.917 56 Q CB -0.871 27.668 28.738 -0.332 0.000 0.997 56 Q HN 0.660 nan 8.270 nan 0.000 0.497 57 H N -0.282 118.733 119.070 -0.091 0.000 2.582 57 H HA 0.339 4.894 4.556 -0.001 0.000 0.345 57 H C -0.629 174.677 175.328 -0.035 0.000 1.104 57 H CA -0.895 55.108 56.048 -0.076 0.000 1.390 57 H CB 0.897 30.620 29.762 -0.065 0.000 1.461 57 H HN 0.141 nan 8.280 nan 0.000 0.551 58 I N 1.253 121.896 120.570 0.122 0.000 2.577 58 I HA 0.024 4.193 4.170 -0.002 0.000 0.300 58 I C 0.899 177.057 176.117 0.069 0.000 0.990 58 I CA -0.135 61.211 61.300 0.076 0.000 1.283 58 I CB 1.173 39.216 38.000 0.072 0.000 1.411 58 I HN 0.677 nan 8.210 nan 0.000 0.515 59 D N 1.927 122.355 120.400 0.047 0.000 2.133 59 D HA -0.238 4.401 4.640 -0.002 0.000 0.192 59 D C 2.038 178.355 176.300 0.028 0.000 1.001 59 D CA 2.424 56.444 54.000 0.032 0.000 0.844 59 D CB 0.099 40.914 40.800 0.025 0.000 0.944 59 D HN 0.737 nan 8.370 nan 0.000 0.447 60 S N -0.444 115.279 115.700 0.038 0.000 2.440 60 S HA -0.240 4.229 4.470 -0.002 0.000 0.238 60 S C 1.724 176.344 174.600 0.034 0.000 1.010 60 S CA 0.877 59.099 58.200 0.037 0.000 0.972 60 S CB -0.346 62.883 63.200 0.049 0.000 0.774 60 S HN 0.368 nan 8.310 nan 0.000 0.501 61 Q N 0.344 120.165 119.800 0.035 0.000 2.331 61 Q HA 0.135 4.474 4.340 -0.002 0.000 0.203 61 Q C 1.952 177.922 176.000 -0.050 0.000 0.944 61 Q CA 0.324 56.134 55.803 0.013 0.000 0.892 61 Q CB -0.001 28.760 28.738 0.038 0.000 0.983 61 Q HN 0.392 nan 8.270 nan 0.000 0.482 62 K N 1.348 121.719 120.400 -0.048 0.000 2.020 62 K HA -0.174 4.145 4.320 -0.002 0.000 0.212 62 K C 1.804 178.377 176.600 -0.045 0.000 1.050 62 K CA 1.411 57.658 56.287 -0.066 0.000 0.929 62 K CB -0.091 32.387 32.500 -0.036 0.000 0.714 62 K HN 0.164 nan 8.250 nan 0.000 0.443 63 K N 0.116 120.504 120.400 -0.020 0.000 2.097 63 K HA -0.059 4.260 4.320 -0.002 0.000 0.205 63 K C 2.162 178.758 176.600 -0.008 0.000 1.050 63 K CA 1.061 57.342 56.287 -0.010 0.000 0.938 63 K CB -0.097 32.404 32.500 0.001 0.000 0.718 63 K HN 0.125 nan 8.250 nan 0.000 0.442 64 A N 1.352 124.168 122.820 -0.005 0.000 1.930 64 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 64 A C 2.065 179.647 177.584 -0.004 0.000 1.175 64 A CA 1.168 53.208 52.037 0.004 0.000 0.627 64 A CB -0.497 18.515 19.000 0.020 0.000 0.815 64 A HN 0.166 nan 8.150 nan 0.000 0.443 65 I N -0.253 120.295 120.570 -0.036 0.000 2.226 65 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 65 I C 2.374 178.479 176.117 -0.020 0.000 1.100 65 I CA 1.235 62.505 61.300 -0.050 0.000 1.374 65 I CB -0.240 37.676 38.000 -0.139 0.000 1.057 65 I HN 0.272 nan 8.210 nan 0.000 0.413 66 E N 0.416 120.604 120.200 -0.019 0.000 2.106 66 E HA -0.228 4.121 4.350 -0.002 0.000 0.192 66 E C 2.137 178.744 176.600 0.012 0.000 0.984 66 E CA 0.929 57.327 56.400 -0.002 0.000 0.806 66 E CB -0.383 29.314 29.700 -0.005 0.000 0.750 66 E HN 0.449 nan 8.360 nan 0.000 0.458 67 R N 0.254 120.760 120.500 0.010 0.000 2.081 67 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 67 R C 2.327 178.642 176.300 0.025 0.000 1.131 67 R CA 1.580 57.689 56.100 0.016 0.000 0.960 67 R CB -0.199 30.109 30.300 0.013 0.000 0.856 67 R HN 0.062 nan 8.270 nan 0.000 0.436 68 M N 1.304 120.920 119.600 0.027 0.000 2.108 68 M HA -0.144 4.335 4.480 -0.002 0.000 0.261 68 M C 1.618 177.953 176.300 0.058 0.000 1.066 68 M CA 1.852 57.175 55.300 0.039 0.000 1.107 68 M CB -0.038 32.587 32.600 0.041 0.000 1.356 68 M HN 0.032 nan 8.290 nan 0.000 0.406 69 K N -0.258 120.177 120.400 0.059 0.000 2.057 69 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 69 K C 1.682 178.342 176.600 0.101 0.000 1.049 69 K CA 1.519 57.861 56.287 0.092 0.000 0.931 69 K CB -0.384 32.159 32.500 0.072 0.000 0.714 69 K HN 0.372 nan 8.250 nan 0.000 0.440 70 D N 0.238 120.674 120.400 0.060 0.000 2.097 70 D HA -0.123 4.516 4.640 -0.002 0.000 0.195 70 D C 1.900 178.220 176.300 0.033 0.000 0.989 70 D CA 1.384 55.408 54.000 0.040 0.000 0.827 70 D CB -0.447 40.367 40.800 0.025 0.000 0.966 70 D HN 0.107 nan 8.370 nan 0.000 0.456 71 T N 1.086 115.663 114.554 0.038 0.000 2.684 71 T HA -0.089 4.260 4.350 -0.002 0.000 0.267 71 T C 2.190 176.920 174.700 0.050 0.000 1.036 71 T CA 0.640 62.761 62.100 0.035 0.000 1.148 71 T CB -0.326 68.562 68.868 0.034 0.000 0.863 71 T HN 0.124 nan 8.240 nan 0.000 0.436 72 L N 0.483 121.758 121.223 0.086 0.000 2.083 72 L HA -0.080 4.259 4.340 -0.002 0.000 0.209 72 L C 2.836 179.751 176.870 0.074 0.000 1.083 72 L CA 1.294 56.212 54.840 0.129 0.000 0.752 72 L CB -0.520 41.658 42.059 0.199 0.000 0.899 72 L HN 0.187 nan 8.230 nan 0.000 0.433 73 R N 0.389 120.878 120.500 -0.018 0.000 2.066 73 R HA -0.191 4.148 4.340 -0.002 0.000 0.232 73 R C 2.306 178.503 176.300 -0.172 0.000 1.131 73 R CA 1.576 57.471 56.100 -0.342 0.000 0.955 73 R CB -0.215 29.924 30.300 -0.267 0.000 0.851 73 R HN 0.179 nan 8.270 nan 0.000 0.432 74 I N 0.955 121.482 120.570 -0.071 0.000 2.439 74 I HA -0.141 4.028 4.170 -0.002 0.000 0.251 74 I C 1.574 177.672 176.117 -0.032 0.000 1.139 74 I CA 1.642 62.913 61.300 -0.048 0.000 1.438 74 I CB -0.353 37.630 38.000 -0.028 0.000 1.085 74 I HN 0.152 nan 8.210 nan 0.000 0.427 75 T N -0.395 114.159 114.554 0.001 0.000 2.821 75 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 75 T C 1.723 176.430 174.700 0.012 0.000 1.046 75 T CA 1.821 63.934 62.100 0.021 0.000 1.139 75 T CB -0.471 68.436 68.868 0.064 0.000 0.871 75 T HN 0.480 nan 8.240 nan 0.000 0.454 76 Y N 1.655 121.905 120.300 -0.083 0.000 2.163 76 Y HA 0.023 4.572 4.550 -0.002 0.000 0.288 76 Y C 1.946 177.788 175.900 -0.096 0.000 1.136 76 Y CA 1.043 59.087 58.100 -0.093 0.000 1.147 76 Y CB -0.487 37.870 38.460 -0.172 0.000 0.987 76 Y HN 0.098 nan 8.280 nan 0.000 0.509 77 L N -0.227 120.874 121.223 -0.204 0.000 2.131 77 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 77 L C 2.213 178.950 176.870 -0.221 0.000 1.092 77 L CA 1.917 56.619 54.840 -0.229 0.000 0.759 77 L CB -0.880 41.126 42.059 -0.087 0.000 0.903 77 L HN 0.406 nan 8.230 nan 0.000 0.435 78 T N -4.493 109.965 114.554 -0.160 0.000 3.107 78 T HA 0.065 4.414 4.350 -0.002 0.000 0.249 78 T C 0.630 175.257 174.700 -0.122 0.000 1.096 78 T CA -0.149 61.883 62.100 -0.114 0.000 1.012 78 T CB -0.044 68.784 68.868 -0.067 0.000 0.977 78 T HN 0.382 nan 8.240 nan 0.000 0.527 79 E N 0.801 120.889 120.200 -0.186 0.000 2.586 79 E HA -0.148 4.201 4.350 -0.002 0.000 0.259 79 E C -0.734 175.831 176.600 -0.058 0.000 1.107 79 E CA 0.420 56.731 56.400 -0.149 0.000 0.754 79 E CB -2.333 27.287 29.700 -0.134 0.000 1.335 79 E HN 0.517 nan 8.360 nan 0.000 0.411 80 T N 1.255 115.787 114.554 -0.036 0.000 2.901 80 T HA 0.127 4.476 4.350 -0.002 0.000 0.301 80 T C 0.500 175.222 174.700 0.037 0.000 1.012 80 T CA -0.205 61.895 62.100 -0.001 0.000 1.135 80 T CB 0.863 69.732 68.868 0.002 0.000 0.936 80 T HN 0.055 nan 8.240 nan 0.000 0.539 81 K N 2.973 123.393 120.400 0.034 0.000 2.350 81 K HA 0.276 4.595 4.320 -0.002 0.000 0.279 81 K C -0.089 176.541 176.600 0.051 0.000 1.027 81 K CA -0.099 56.219 56.287 0.052 0.000 0.969 81 K CB 0.647 33.163 32.500 0.028 0.000 0.954 81 K HN 0.526 nan 8.250 nan 0.000 0.474 82 I N 2.655 123.269 120.570 0.072 0.000 2.353 82 I HA -0.034 4.135 4.170 -0.002 0.000 0.293 82 I C 1.110 177.206 176.117 -0.034 0.000 0.992 82 I CA -0.196 61.126 61.300 0.038 0.000 1.268 82 I CB 1.444 39.504 38.000 0.101 0.000 1.387 82 I HN 0.721 nan 8.210 nan 0.000 0.478 83 D N 5.856 126.234 120.400 -0.038 0.000 2.128 83 D HA 0.054 4.693 4.640 -0.002 0.000 0.213 83 D C 0.241 176.494 176.300 -0.079 0.000 0.983 83 D CA 1.583 55.553 54.000 -0.050 0.000 0.889 83 D CB 0.504 41.283 40.800 -0.035 0.000 1.018 83 D HN 0.378 nan 8.370 nan 0.000 0.448 84 K N -0.553 119.800 120.400 -0.078 0.000 2.395 84 K HA 0.593 4.912 4.320 -0.002 0.000 0.247 84 K C -1.044 175.485 176.600 -0.119 0.000 0.973 84 K CA -0.787 55.445 56.287 -0.091 0.000 0.828 84 K CB 2.583 35.043 32.500 -0.067 0.000 1.272 84 K HN 0.062 nan 8.250 nan 0.000 0.439 85 L N 1.215 122.349 121.223 -0.149 0.000 2.385 85 L HA 0.422 4.761 4.340 -0.002 0.000 0.273 85 L C -0.860 175.907 176.870 -0.172 0.000 0.990 85 L CA -0.999 53.709 54.840 -0.219 0.000 0.821 85 L CB 1.983 43.771 42.059 -0.452 0.000 1.279 85 L HN 0.691 nan 8.230 nan 0.000 0.412 86 c N 5.294 123.777 118.600 -0.196 0.000 2.285 86 c HA 0.782 5.351 4.570 -0.002 0.000 0.335 86 c C 0.084 173.998 174.090 -0.294 0.000 1.267 86 c CA -0.423 55.779 56.329 -0.212 0.000 1.762 86 c CB 0.005 42.360 42.510 -0.259 0.000 2.365 86 c HN 0.607 nan 8.230 nan 0.000 0.527 87 V N 4.554 124.348 119.914 -0.201 0.000 2.962 87 V HA 0.695 4.813 4.120 -0.002 0.000 0.313 87 V C -0.840 175.191 176.094 -0.104 0.000 1.099 87 V CA -0.880 61.331 62.300 -0.148 0.000 0.971 87 V CB 1.696 33.552 31.823 0.054 0.000 1.028 87 V HN 0.914 nan 8.190 nan 0.000 0.430 88 W N 3.578 124.924 121.300 0.078 0.000 2.322 88 W HA 0.346 5.005 4.660 -0.002 0.000 0.307 88 W C 0.513 177.099 176.519 0.113 0.000 1.220 88 W CA -0.089 57.301 57.345 0.075 0.000 1.210 88 W CB 1.363 30.848 29.460 0.042 0.000 1.223 88 W HN 1.019 nan 8.180 nan 0.000 0.511 89 N N 1.192 120.075 118.700 0.304 0.000 2.270 89 N HA -0.140 4.599 4.740 -0.002 0.000 0.198 89 N C 0.362 175.982 175.510 0.185 0.000 1.117 89 N CA 0.063 53.258 53.050 0.242 0.000 0.845 89 N CB -0.474 38.142 38.487 0.216 0.000 0.980 89 N HN 0.266 nan 8.380 nan 0.000 0.486 90 N N 0.234 119.045 118.700 0.186 0.000 2.276 90 N HA 0.042 4.781 4.740 -0.002 0.000 0.212 90 N C -0.525 175.036 175.510 0.086 0.000 1.127 90 N CA 0.026 53.145 53.050 0.115 0.000 0.834 90 N CB 0.319 38.862 38.487 0.094 0.000 1.014 90 N HN -0.014 nan 8.380 nan 0.000 0.491 91 K N -0.183 120.284 120.400 0.112 0.000 2.435 91 K HA 0.476 4.795 4.320 -0.002 0.000 0.251 91 K C -0.946 175.702 176.600 0.080 0.000 0.954 91 K CA -0.402 55.934 56.287 0.081 0.000 0.820 91 K CB 2.035 34.591 32.500 0.094 0.000 1.292 91 K HN -0.075 nan 8.250 nan 0.000 0.436 92 T N 3.329 117.910 114.554 0.046 0.000 2.890 92 T HA 0.373 4.721 4.350 -0.002 0.000 0.295 92 T C -2.269 172.435 174.700 0.007 0.000 0.993 92 T CA -1.177 60.937 62.100 0.024 0.000 0.979 92 T CB 1.640 70.515 68.868 0.012 0.000 0.967 92 T HN 0.392 nan 8.240 nan 0.000 0.441 93 P HA 0.198 nan 4.420 nan 0.000 0.272 93 P C -0.231 177.100 177.300 0.050 0.000 1.240 93 P CA -0.565 62.516 63.100 -0.032 0.000 0.791 93 P CB 0.666 32.310 31.700 -0.094 0.000 0.978 94 N N -0.470 118.277 118.700 0.078 0.000 2.345 94 N HA 0.061 4.800 4.740 -0.002 0.000 0.243 94 N C 0.192 175.896 175.510 0.324 0.000 1.246 94 N CA 0.248 53.444 53.050 0.244 0.000 0.863 94 N CB 0.156 38.857 38.487 0.357 0.000 1.096 94 N HN 0.324 nan 8.380 nan 0.000 0.446 95 S N 1.903 117.801 115.700 0.330 0.000 2.457 95 S HA 0.329 4.798 4.470 -0.002 0.000 0.289 95 S C -0.036 174.770 174.600 0.343 0.000 1.163 95 S CA -0.818 57.593 58.200 0.353 0.000 1.078 95 S CB 0.211 63.648 63.200 0.393 0.000 0.987 95 S HN 0.310 nan 8.310 nan 0.000 0.482 96 I N 4.773 125.477 120.570 0.224 0.000 2.598 96 I HA 0.125 4.294 4.170 -0.002 0.000 0.284 96 I C 1.181 177.330 176.117 0.052 0.000 1.140 96 I CA -0.158 61.174 61.300 0.054 0.000 1.420 96 I CB 0.921 38.940 38.000 0.031 0.000 1.387 96 I HN 0.836 nan 8.210 nan 0.000 0.553 97 A N 5.531 128.177 122.820 -0.290 0.000 1.963 97 A HA 0.691 5.010 4.320 -0.002 0.000 0.207 97 A C 0.845 178.253 177.584 -0.294 0.000 1.243 97 A CA 0.768 52.455 52.037 -0.584 0.000 0.728 97 A CB 0.257 18.409 19.000 -1.413 0.000 0.895 97 A HN 0.743 nan 8.150 nan 0.000 0.467 98 A N -1.112 121.555 122.820 -0.255 0.000 2.609 98 A HA 0.724 5.043 4.320 -0.002 0.000 0.291 98 A C -1.227 176.281 177.584 -0.127 0.000 1.096 98 A CA -0.286 51.659 52.037 -0.155 0.000 0.684 98 A CB 0.867 19.774 19.000 -0.155 0.000 1.282 98 A HN 0.707 nan 8.150 nan 0.000 0.412 99 I N 0.641 121.164 120.570 -0.079 0.000 2.769 99 I HA 0.703 4.872 4.170 -0.002 0.000 0.298 99 I C -0.621 175.470 176.117 -0.043 0.000 1.128 99 I CA -0.363 60.900 61.300 -0.062 0.000 1.031 99 I CB 2.350 40.334 38.000 -0.025 0.000 1.235 99 I HN 0.941 nan 8.210 nan 0.000 0.423 100 S N 6.618 122.293 115.700 -0.042 0.000 2.548 100 S HA 0.792 5.261 4.470 -0.002 0.000 0.286 100 S C -0.973 173.615 174.600 -0.019 0.000 1.098 100 S CA -0.860 57.323 58.200 -0.029 0.000 0.930 100 S CB 2.063 65.242 63.200 -0.035 0.000 1.070 100 S HN 0.620 nan 8.310 nan 0.000 0.480 101 M N 2.348 121.942 119.600 -0.010 0.000 2.393 101 M HA 0.544 5.023 4.480 -0.002 0.000 0.299 101 M C -0.769 175.528 176.300 -0.006 0.000 1.103 101 M CA -0.449 54.849 55.300 -0.002 0.000 0.910 101 M CB 2.593 35.198 32.600 0.007 0.000 1.659 101 M HN 0.616 nan 8.290 nan 0.000 0.445 102 K N 2.928 123.324 120.400 -0.006 0.000 2.324 102 K HA 0.620 4.939 4.320 -0.002 0.000 0.253 102 K C -0.973 175.624 176.600 -0.004 0.000 0.932 102 K CA -0.196 56.087 56.287 -0.007 0.000 0.799 102 K CB 1.507 34.001 32.500 -0.011 0.000 1.154 102 K HN 0.989 nan 8.250 nan 0.000 0.425 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.002 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