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 1no5_1_B DATA FIRST_RESID 4 DATA SEQUENCE FAQLDIKSEE LAIVKTILQQ LVPDYTVWAF GSRVKGKAKK YSDLDLAIIS DATA SEQUENCE EEPLDFLARD RLKEAFSESD LPWRVDLLDW ATTSEDFREI IRKVYVVIQE DATA SEQUENCE KE 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.784 175.800 -0.026 0.000 0.967 4 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 4 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 5 A N -0.003 122.835 122.820 0.031 0.000 2.067 5 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 5 A C 1.742 179.327 177.584 0.002 0.000 1.156 5 A CA 1.688 53.689 52.037 -0.061 0.000 0.683 5 A CB -0.799 18.074 19.000 -0.212 0.000 0.808 5 A HN 0.760 nan 8.150 nan 0.000 0.455 6 Q N -0.496 119.386 119.800 0.137 0.000 2.369 6 Q HA 0.021 4.361 4.340 -0.000 0.000 0.206 6 Q C 0.609 176.701 176.000 0.154 0.000 0.963 6 Q CA 0.362 56.274 55.803 0.181 0.000 0.894 6 Q CB -0.604 28.340 28.738 0.343 0.000 0.965 6 Q HN 0.435 nan 8.270 nan 0.000 0.475 7 L N 2.078 123.413 121.223 0.187 0.000 2.462 7 L HA 0.128 4.467 4.340 -0.000 0.000 0.272 7 L C -0.633 176.255 176.870 0.029 0.000 1.166 7 L CA 0.415 55.295 54.840 0.067 0.000 0.880 7 L CB 0.656 42.753 42.059 0.063 0.000 1.142 7 L HN 0.091 nan 8.230 nan 0.000 0.473 8 D N 6.331 126.715 120.400 -0.027 0.000 2.551 8 D HA 0.240 4.880 4.640 -0.000 0.000 0.223 8 D C -0.659 175.627 176.300 -0.023 0.000 1.144 8 D CA 0.335 54.313 54.000 -0.038 0.000 1.025 8 D CB -0.406 40.340 40.800 -0.089 0.000 1.085 8 D HN 0.549 nan 8.370 nan 0.000 0.506 9 I N 1.187 121.790 120.570 0.054 0.000 2.775 9 I HA 0.300 4.470 4.170 -0.000 0.000 0.295 9 I C -0.878 175.322 176.117 0.139 0.000 1.287 9 I CA -0.906 60.486 61.300 0.152 0.000 1.029 9 I CB 1.550 39.645 38.000 0.157 0.000 1.282 9 I HN -0.118 nan 8.210 nan 0.000 0.426 10 K N 3.088 123.585 120.400 0.163 0.000 2.126 10 K HA 0.263 4.582 4.320 -0.000 0.000 0.257 10 K C 1.187 177.840 176.600 0.088 0.000 1.007 10 K CA 0.212 56.560 56.287 0.102 0.000 0.928 10 K CB 1.232 33.784 32.500 0.087 0.000 1.013 10 K HN 0.703 nan 8.250 nan 0.000 0.473 11 S N 0.459 116.195 115.700 0.061 0.000 2.382 11 S HA -0.236 4.234 4.470 -0.000 0.000 0.228 11 S C 1.821 176.453 174.600 0.054 0.000 1.027 11 S CA 1.394 59.627 58.200 0.056 0.000 0.991 11 S CB -0.179 63.045 63.200 0.039 0.000 0.823 11 S HN 0.748 nan 8.310 nan 0.000 0.469 12 E N 1.281 121.505 120.200 0.041 0.000 2.152 12 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 12 E C 1.981 178.602 176.600 0.034 0.000 0.983 12 E CA 0.955 57.373 56.400 0.030 0.000 0.818 12 E CB -0.095 29.611 29.700 0.010 0.000 0.758 12 E HN 0.737 nan 8.360 nan 0.000 0.467 13 E N 0.297 120.524 120.200 0.045 0.000 2.077 13 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 13 E C 2.080 178.752 176.600 0.120 0.000 0.989 13 E CA 0.929 57.359 56.400 0.050 0.000 0.800 13 E CB -0.076 29.681 29.700 0.096 0.000 0.746 13 E HN 0.194 nan 8.360 nan 0.000 0.452 14 L N 0.890 122.192 121.223 0.132 0.000 2.083 14 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 14 L C 2.172 179.108 176.870 0.109 0.000 1.083 14 L CA 1.812 56.732 54.840 0.133 0.000 0.752 14 L CB -0.562 41.566 42.059 0.115 0.000 0.899 14 L HN 0.053 nan 8.230 nan 0.000 0.433 15 A N -0.148 122.721 122.820 0.081 0.000 1.908 15 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 15 A C 2.277 179.903 177.584 0.069 0.000 1.181 15 A CA 2.212 54.288 52.037 0.065 0.000 0.627 15 A CB -0.909 18.118 19.000 0.044 0.000 0.818 15 A HN 0.504 nan 8.150 nan 0.000 0.445 16 I N -0.580 120.031 120.570 0.068 0.000 2.163 16 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 16 I C 2.401 178.599 176.117 0.136 0.000 1.085 16 I CA 1.413 62.756 61.300 0.072 0.000 1.347 16 I CB -0.370 37.659 38.000 0.048 0.000 1.044 16 I HN 0.177 nan 8.210 nan 0.000 0.408 17 V N 0.786 120.819 119.914 0.199 0.000 2.295 17 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 17 V C 2.418 178.655 176.094 0.238 0.000 1.049 17 V CA 1.871 64.365 62.300 0.322 0.000 1.024 17 V CB -0.672 31.316 31.823 0.275 0.000 0.648 17 V HN 0.379 nan 8.190 nan 0.000 0.447 18 K N -0.353 120.142 120.400 0.159 0.000 2.097 18 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 18 K C 2.183 178.835 176.600 0.086 0.000 1.049 18 K CA 1.871 58.230 56.287 0.120 0.000 0.933 18 K CB -0.423 32.134 32.500 0.095 0.000 0.717 18 K HN 0.476 nan 8.250 nan 0.000 0.442 19 T N 1.589 116.184 114.554 0.068 0.000 2.821 19 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 19 T C 1.892 176.594 174.700 0.002 0.000 1.046 19 T CA 0.874 62.993 62.100 0.032 0.000 1.139 19 T CB -0.088 68.792 68.868 0.020 0.000 0.871 19 T HN 0.129 nan 8.240 nan 0.000 0.454 20 I N 0.670 121.231 120.570 -0.015 0.000 2.315 20 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 20 I C 2.154 178.214 176.117 -0.095 0.000 1.117 20 I CA 1.063 62.284 61.300 -0.133 0.000 1.404 20 I CB -0.275 37.510 38.000 -0.359 0.000 1.071 20 I HN 0.205 nan 8.210 nan 0.000 0.419 21 L N 0.133 121.368 121.223 0.020 0.000 2.046 21 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 21 L C 2.668 179.563 176.870 0.042 0.000 1.077 21 L CA 1.555 56.431 54.840 0.060 0.000 0.747 21 L CB -0.617 41.524 42.059 0.137 0.000 0.896 21 L HN 0.386 nan 8.230 nan 0.000 0.432 22 Q N 0.371 120.197 119.800 0.042 0.000 2.230 22 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 22 Q C 2.152 178.164 176.000 0.021 0.000 0.963 22 Q CA 1.409 57.237 55.803 0.041 0.000 0.866 22 Q CB -0.037 28.726 28.738 0.042 0.000 0.931 22 Q HN 0.643 nan 8.270 nan 0.000 0.452 23 Q N 0.051 119.849 119.800 -0.003 0.000 2.083 23 Q HA -0.120 4.220 4.340 -0.000 0.000 0.198 23 Q C 1.665 177.649 176.000 -0.026 0.000 0.969 23 Q CA 1.351 57.142 55.803 -0.020 0.000 0.838 23 Q CB -0.031 28.682 28.738 -0.041 0.000 0.900 23 Q HN 0.501 nan 8.270 nan 0.000 0.436 24 L N 0.650 121.846 121.223 -0.044 0.000 2.537 24 L HA 0.189 4.529 4.340 -0.000 0.000 0.224 24 L C 0.628 177.486 176.870 -0.020 0.000 1.065 24 L CA -0.057 54.752 54.840 -0.052 0.000 0.860 24 L CB 1.457 43.449 42.059 -0.112 0.000 1.086 24 L HN 0.183 nan 8.230 nan 0.000 0.482 25 V N -4.119 115.803 119.914 0.013 0.000 2.502 25 V HA 0.316 4.436 4.120 -0.000 0.000 0.261 25 V C -2.041 174.160 176.094 0.178 0.000 0.996 25 V CA -1.025 61.325 62.300 0.084 0.000 1.095 25 V CB 0.286 32.065 31.823 -0.072 0.000 1.325 25 V HN -0.085 nan 8.190 nan 0.000 0.574 26 P HA -0.058 nan 4.420 nan 0.000 0.222 26 P C 0.692 178.049 177.300 0.095 0.000 1.147 26 P CA 1.158 64.314 63.100 0.094 0.000 0.790 26 P CB 0.450 32.185 31.700 0.058 0.000 0.780 27 D N -1.867 118.604 120.400 0.118 0.000 2.340 27 D HA 0.066 4.706 4.640 -0.000 0.000 0.217 27 D C -0.181 176.050 176.300 -0.116 0.000 1.081 27 D CA -0.061 53.929 54.000 -0.015 0.000 0.842 27 D CB 0.118 40.859 40.800 -0.098 0.000 0.934 27 D HN 0.193 nan 8.370 nan 0.000 0.511 28 Y N 0.342 120.633 120.300 -0.015 0.000 2.342 28 Y HA 0.189 4.738 4.550 -0.001 0.000 0.334 28 Y C 0.972 176.843 175.900 -0.049 0.000 1.067 28 Y CA -0.486 57.590 58.100 -0.040 0.000 1.128 28 Y CB 1.539 39.977 38.460 -0.035 0.000 1.200 28 Y HN -0.350 nan 8.280 nan 0.000 0.464 29 T N 3.463 118.025 114.554 0.013 0.000 2.907 29 T HA 0.419 4.769 4.350 -0.000 0.000 0.298 29 T C -0.656 173.999 174.700 -0.075 0.000 1.017 29 T CA -0.330 61.754 62.100 -0.027 0.000 1.118 29 T CB 0.322 69.125 68.868 -0.110 0.000 0.948 29 T HN 0.325 nan 8.240 nan 0.000 0.531 30 V N 3.773 123.698 119.914 0.018 0.000 2.577 30 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 30 V C -1.011 175.232 176.094 0.248 0.000 1.042 30 V CA -1.115 61.206 62.300 0.036 0.000 0.872 30 V CB 1.666 33.555 31.823 0.110 0.000 0.998 30 V HN 0.784 nan 8.190 nan 0.000 0.423 31 W N 1.993 123.278 121.300 -0.026 0.000 2.578 31 W HA 0.845 5.505 4.660 0.001 0.000 0.346 31 W C 0.199 176.795 176.519 0.128 0.000 1.075 31 W CA -1.424 55.938 57.345 0.028 0.000 1.233 31 W CB 1.912 31.293 29.460 -0.132 0.000 1.358 31 W HN 0.642 nan 8.180 nan 0.000 0.574 32 A N 3.027 126.063 122.820 0.359 0.000 2.312 32 A HA 0.903 5.223 4.320 -0.000 0.000 0.326 32 A C -1.166 176.606 177.584 0.313 0.000 1.172 32 A CA -0.317 51.857 52.037 0.228 0.000 0.821 32 A CB 0.542 19.585 19.000 0.071 0.000 1.166 32 A HN 0.591 nan 8.150 nan 0.000 0.493 33 F N 0.190 120.187 119.950 0.078 0.000 2.950 33 F HA 0.868 5.394 4.527 -0.001 0.000 0.327 33 F C 0.461 176.274 175.800 0.022 0.000 1.197 33 F CA -0.326 57.715 58.000 0.069 0.000 0.954 33 F CB 0.462 39.536 39.000 0.122 0.000 1.442 33 F HN 1.792 nan 8.300 nan 0.000 0.509 34 G N 0.824 109.654 108.800 0.050 0.000 2.632 34 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.224 34 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.224 34 G C 0.568 175.411 174.900 -0.095 0.000 1.341 34 G CA 0.530 45.572 45.100 -0.097 0.000 0.880 34 G HN 1.988 nan 8.290 nan 0.000 0.566 35 S N -0.494 115.130 115.700 -0.126 0.000 2.447 35 S HA -0.035 4.435 4.470 -0.000 0.000 0.233 35 S C 2.036 176.551 174.600 -0.143 0.000 1.006 35 S CA 1.615 59.748 58.200 -0.111 0.000 0.957 35 S CB -0.117 63.011 63.200 -0.120 0.000 0.773 35 S HN 0.742 nan 8.310 nan 0.000 0.507 36 R N 0.275 120.655 120.500 -0.201 0.000 2.235 36 R HA 0.130 4.470 4.340 -0.000 0.000 0.213 36 R C 1.666 177.893 176.300 -0.120 0.000 1.059 36 R CA 0.968 56.945 56.100 -0.204 0.000 0.997 36 R CB -0.247 29.866 30.300 -0.313 0.000 0.884 36 R HN 0.385 nan 8.270 nan 0.000 0.462 37 V N 0.317 120.178 119.914 -0.088 0.000 2.992 37 V HA 0.051 4.171 4.120 -0.000 0.000 0.250 37 V C 0.618 176.700 176.094 -0.020 0.000 1.090 37 V CA 1.542 63.820 62.300 -0.037 0.000 1.101 37 V CB 0.219 32.030 31.823 -0.020 0.000 0.743 37 V HN 0.336 nan 8.190 nan 0.000 0.468 38 K N -0.018 120.364 120.400 -0.031 0.000 2.651 38 K HA 0.678 4.998 4.320 -0.000 0.000 0.259 38 K C -0.395 176.187 176.600 -0.030 0.000 1.017 38 K CA 0.123 56.399 56.287 -0.019 0.000 0.897 38 K CB 1.151 33.651 32.500 -0.002 0.000 1.262 38 K HN 0.774 nan 8.250 nan 0.000 0.460 39 G N 0.429 109.206 108.800 -0.039 0.000 2.321 39 G HA2 0.396 4.356 3.960 -0.000 0.000 0.298 39 G HA3 0.396 4.356 3.960 -0.000 0.000 0.298 39 G C -1.372 173.493 174.900 -0.058 0.000 1.385 39 G CA -0.547 44.524 45.100 -0.048 0.000 0.856 39 G HN 0.786 nan 8.290 nan 0.000 0.584 40 K N 0.517 120.881 120.400 -0.060 0.000 2.447 40 K HA 0.536 4.856 4.320 -0.000 0.000 0.281 40 K C 0.770 177.306 176.600 -0.107 0.000 1.031 40 K CA 0.525 56.771 56.287 -0.068 0.000 1.019 40 K CB 0.494 32.959 32.500 -0.058 0.000 0.918 40 K HN 1.122 nan 8.250 nan 0.000 0.476 41 A N 5.341 128.106 122.820 -0.093 0.000 2.515 41 A HA 0.092 4.412 4.320 -0.000 0.000 0.263 41 A C -0.479 177.011 177.584 -0.157 0.000 1.096 41 A CA 0.320 52.287 52.037 -0.118 0.000 0.769 41 A CB -0.046 18.910 19.000 -0.074 0.000 1.040 41 A HN 0.769 nan 8.150 nan 0.000 0.505 42 K N 2.005 122.249 120.400 -0.260 0.000 2.316 42 K HA 0.346 4.666 4.320 -0.000 0.000 0.251 42 K C 0.332 176.699 176.600 -0.388 0.000 0.934 42 K CA -0.965 55.076 56.287 -0.410 0.000 0.802 42 K CB 1.733 33.787 32.500 -0.743 0.000 1.171 42 K HN 0.498 nan 8.250 nan 0.000 0.426 43 K N 0.947 121.214 120.400 -0.222 0.000 2.228 43 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 43 K C 1.603 178.264 176.600 0.103 0.000 1.051 43 K CA 1.346 57.639 56.287 0.010 0.000 0.960 43 K CB 0.121 32.692 32.500 0.119 0.000 0.743 43 K HN 0.631 nan 8.250 nan 0.000 0.458 44 Y N -0.363 119.985 120.300 0.079 0.000 2.490 44 Y HA 0.299 4.849 4.550 0.000 0.000 0.281 44 Y C 0.571 176.491 175.900 0.034 0.000 1.174 44 Y CA -0.642 57.513 58.100 0.091 0.000 1.295 44 Y CB -0.327 38.167 38.460 0.057 0.000 1.062 44 Y HN -0.289 nan 8.280 nan 0.000 0.522 45 S N 2.403 117.939 115.700 -0.273 0.000 2.579 45 S HA 0.012 4.482 4.470 -0.000 0.000 0.275 45 S C 0.170 174.641 174.600 -0.215 0.000 1.345 45 S CA -0.468 57.598 58.200 -0.223 0.000 1.031 45 S CB 0.211 63.210 63.200 -0.335 0.000 0.892 45 S HN 0.573 nan 8.310 nan 0.000 0.529 46 D N 0.500 120.811 120.400 -0.148 0.000 2.372 46 D HA 0.180 4.819 4.640 -0.000 0.000 0.243 46 D C -0.226 175.820 176.300 -0.423 0.000 1.297 46 D CA -0.562 53.336 54.000 -0.171 0.000 0.958 46 D CB 0.205 40.950 40.800 -0.091 0.000 1.114 46 D HN 0.267 nan 8.370 nan 0.000 0.496 47 L N -0.220 120.763 121.223 -0.401 0.000 2.325 47 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 47 L C -1.335 175.331 176.870 -0.341 0.000 1.004 47 L CA -0.510 54.037 54.840 -0.489 0.000 0.823 47 L CB 1.447 43.159 42.059 -0.579 0.000 1.236 47 L HN 0.188 nan 8.230 nan 0.000 0.415 48 D N 6.564 126.709 120.400 -0.424 0.000 2.274 48 D HA 0.399 5.039 4.640 -0.000 0.000 0.239 48 D C -0.693 175.390 176.300 -0.361 0.000 1.104 48 D CA 0.111 53.795 54.000 -0.526 0.000 0.840 48 D CB 1.829 41.949 40.800 -1.134 0.000 1.100 48 D HN 0.481 nan 8.370 nan 0.000 0.477 49 L N 1.433 122.617 121.223 -0.067 0.000 2.341 49 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 49 L C 0.102 177.181 176.870 0.348 0.000 1.005 49 L CA -1.039 53.891 54.840 0.149 0.000 0.818 49 L CB 1.886 43.980 42.059 0.057 0.000 1.259 49 L HN 0.284 nan 8.230 nan 0.000 0.418 50 A N 4.711 127.774 122.820 0.405 0.000 2.249 50 A HA 0.630 4.950 4.320 -0.000 0.000 0.314 50 A C -0.305 177.265 177.584 -0.024 0.000 1.290 50 A CA -0.523 51.640 52.037 0.210 0.000 0.893 50 A CB 0.283 19.313 19.000 0.051 0.000 1.165 50 A HN 0.492 nan 8.150 nan 0.000 0.530 51 I N 4.487 125.058 120.570 0.001 0.000 2.322 51 I HA 0.113 4.282 4.170 -0.000 0.000 0.292 51 I C -0.101 175.939 176.117 -0.129 0.000 1.060 51 I CA -0.673 60.591 61.300 -0.059 0.000 1.309 51 I CB 0.366 38.339 38.000 -0.045 0.000 1.415 51 I HN 0.361 nan 8.210 nan 0.000 0.492 52 I N 5.526 125.882 120.570 -0.357 0.000 2.294 52 I HA 0.210 4.380 4.170 -0.000 0.000 0.295 52 I C 0.708 176.704 176.117 -0.203 0.000 1.098 52 I CA 0.246 61.168 61.300 -0.629 0.000 1.277 52 I CB -0.082 37.192 38.000 -1.211 0.000 1.434 52 I HN 0.521 nan 8.210 nan 0.000 0.498 53 S N 4.593 120.303 115.700 0.017 0.000 2.618 53 S HA 0.473 4.943 4.470 -0.000 0.000 0.277 53 S C 0.560 175.253 174.600 0.155 0.000 1.138 53 S CA -0.423 57.836 58.200 0.098 0.000 0.844 53 S CB 1.834 65.191 63.200 0.261 0.000 1.127 53 S HN 0.512 nan 8.310 nan 0.000 0.474 54 E N 0.908 121.169 120.200 0.101 0.000 2.472 54 E HA 0.285 4.635 4.350 -0.000 0.000 0.196 54 E C -0.459 176.185 176.600 0.074 0.000 1.033 54 E CA 0.306 56.767 56.400 0.101 0.000 0.886 54 E CB 0.447 30.186 29.700 0.065 0.000 0.944 54 E HN 0.506 nan 8.360 nan 0.000 0.492 55 E N 1.034 121.287 120.200 0.087 0.000 2.183 55 E HA 0.267 4.617 4.350 -0.000 0.000 0.271 55 E C -2.565 174.107 176.600 0.119 0.000 0.919 55 E CA -2.783 53.668 56.400 0.085 0.000 0.781 55 E CB 1.788 31.531 29.700 0.073 0.000 1.140 55 E HN -0.171 nan 8.360 nan 0.000 0.402 56 P HA 0.003 nan 4.420 nan 0.000 0.271 56 P C -0.402 176.954 177.300 0.094 0.000 1.216 56 P CA -0.521 62.631 63.100 0.086 0.000 0.771 56 P CB 0.500 32.237 31.700 0.062 0.000 0.864 57 L N 3.925 125.182 121.223 0.056 0.000 2.640 57 L HA -0.046 4.294 4.340 -0.000 0.000 0.280 57 L C 0.496 177.380 176.870 0.023 0.000 1.229 57 L CA 0.913 55.740 54.840 -0.021 0.000 0.919 57 L CB -0.921 41.053 42.059 -0.142 0.000 1.168 57 L HN 0.326 nan 8.230 nan 0.000 0.496 58 D N 3.215 123.642 120.400 0.046 0.000 2.478 58 D HA -0.164 4.476 4.640 -0.000 0.000 0.234 58 D C 0.914 177.265 176.300 0.086 0.000 1.154 58 D CA 0.309 54.358 54.000 0.081 0.000 0.874 58 D CB 0.263 41.113 40.800 0.084 0.000 1.198 58 D HN 0.546 nan 8.370 nan 0.000 0.455 59 F N 1.917 121.869 119.950 0.003 0.000 2.126 59 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 59 F C 1.911 177.709 175.800 -0.003 0.000 1.096 59 F CA 1.196 59.197 58.000 0.002 0.000 1.255 59 F CB -0.122 38.881 39.000 0.005 0.000 0.997 59 F HN 0.325 nan 8.300 nan 0.000 0.479 60 L N 0.816 122.084 121.223 0.075 0.000 2.056 60 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 60 L C 2.453 179.231 176.870 -0.154 0.000 1.078 60 L CA 1.979 56.783 54.840 -0.059 0.000 0.749 60 L CB -1.248 40.862 42.059 0.086 0.000 0.901 60 L HN 0.197 nan 8.230 nan 0.000 0.433 61 A N -0.737 122.023 122.820 -0.100 0.000 1.898 61 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 61 A C 2.480 179.969 177.584 -0.160 0.000 1.181 61 A CA 1.453 53.420 52.037 -0.117 0.000 0.620 61 A CB -0.553 18.385 19.000 -0.104 0.000 0.819 61 A HN 0.431 nan 8.150 nan 0.000 0.442 62 R N -0.769 119.624 120.500 -0.178 0.000 2.096 62 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 62 R C 1.687 177.855 176.300 -0.221 0.000 1.127 62 R CA 1.764 57.763 56.100 -0.169 0.000 0.968 62 R CB -0.287 29.926 30.300 -0.145 0.000 0.861 62 R HN 0.580 nan 8.270 nan 0.000 0.440 63 D N -0.284 119.880 120.400 -0.392 0.000 2.162 63 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 63 D C 1.851 178.019 176.300 -0.219 0.000 0.967 63 D CA 0.950 54.710 54.000 -0.399 0.000 0.840 63 D CB 0.251 40.622 40.800 -0.715 0.000 0.972 63 D HN 0.087 nan 8.370 nan 0.000 0.482 64 R N -0.259 120.124 120.500 -0.195 0.000 2.090 64 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 64 R C 2.422 178.629 176.300 -0.155 0.000 1.110 64 R CA 0.498 56.512 56.100 -0.144 0.000 0.973 64 R CB -0.278 29.947 30.300 -0.124 0.000 0.869 64 R HN 0.264 nan 8.270 nan 0.000 0.440 65 L N 1.064 122.197 121.223 -0.151 0.000 2.046 65 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 65 L C 2.703 179.543 176.870 -0.051 0.000 1.077 65 L CA 1.439 56.175 54.840 -0.173 0.000 0.747 65 L CB -0.351 41.683 42.059 -0.042 0.000 0.896 65 L HN 0.185 nan 8.230 nan 0.000 0.432 66 K N 0.253 120.665 120.400 0.021 0.000 2.026 66 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 66 K C 2.059 178.686 176.600 0.046 0.000 1.048 66 K CA 1.711 58.050 56.287 0.086 0.000 0.929 66 K CB -0.019 32.495 32.500 0.024 0.000 0.713 66 K HN 0.245 nan 8.250 nan 0.000 0.439 67 E N -0.215 119.968 120.200 -0.028 0.000 2.072 67 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 67 E C 1.812 178.381 176.600 -0.053 0.000 0.985 67 E CA 0.942 57.324 56.400 -0.030 0.000 0.801 67 E CB -0.106 29.566 29.700 -0.047 0.000 0.750 67 E HN 0.432 nan 8.360 nan 0.000 0.452 68 A N 0.594 123.334 122.820 -0.134 0.000 1.865 68 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 68 A C 1.908 179.381 177.584 -0.186 0.000 1.191 68 A CA 1.518 53.426 52.037 -0.215 0.000 0.623 68 A CB -0.992 17.786 19.000 -0.369 0.000 0.826 68 A HN 0.324 nan 8.150 nan 0.000 0.444 69 F N 0.240 120.182 119.950 -0.013 0.000 2.134 69 F HA -0.135 4.392 4.527 0.000 0.000 0.299 69 F C 2.985 178.777 175.800 -0.014 0.000 1.097 69 F CA 1.420 59.418 58.000 -0.004 0.000 1.264 69 F CB -0.882 38.133 39.000 0.024 0.000 1.001 69 F HN 0.253 nan 8.300 nan 0.000 0.479 70 S N -0.463 115.339 115.700 0.170 0.000 2.400 70 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 70 S C 1.659 176.285 174.600 0.043 0.000 1.025 70 S CA 1.465 59.721 58.200 0.094 0.000 0.993 70 S CB -0.339 62.900 63.200 0.065 0.000 0.808 70 S HN 0.506 nan 8.310 nan 0.000 0.478 71 E N 1.153 121.365 120.200 0.020 0.000 2.474 71 E HA 0.105 4.455 4.350 -0.000 0.000 0.195 71 E C 0.653 177.244 176.600 -0.014 0.000 1.039 71 E CA -0.032 56.364 56.400 -0.005 0.000 0.881 71 E CB 0.517 30.206 29.700 -0.019 0.000 0.970 71 E HN 0.589 nan 8.360 nan 0.000 0.486 72 S N 0.121 115.820 115.700 -0.002 0.000 2.655 72 S HA 0.099 4.569 4.470 -0.000 0.000 0.265 72 S C 0.647 175.222 174.600 -0.042 0.000 1.240 72 S CA -0.700 57.492 58.200 -0.014 0.000 0.986 72 S CB 1.027 64.242 63.200 0.026 0.000 0.985 72 S HN -0.128 nan 8.310 nan 0.000 0.562 73 D N 0.252 120.614 120.400 -0.063 0.000 2.363 73 D HA 0.190 4.829 4.640 -0.000 0.000 0.226 73 D C 0.257 176.451 176.300 -0.177 0.000 1.020 73 D CA 0.164 54.107 54.000 -0.095 0.000 0.892 73 D CB -0.487 40.265 40.800 -0.080 0.000 0.900 73 D HN 0.437 nan 8.370 nan 0.000 0.531 74 L N 2.119 123.204 121.223 -0.231 0.000 2.525 74 L HA 0.019 4.359 4.340 -0.000 0.000 0.278 74 L C -0.905 175.649 176.870 -0.526 0.000 1.218 74 L CA -0.738 53.790 54.840 -0.520 0.000 0.878 74 L CB 0.286 42.001 42.059 -0.574 0.000 1.127 74 L HN -0.100 nan 8.230 nan 0.000 0.492 75 P HA 0.019 nan 4.420 nan 0.000 0.255 75 P C -0.670 176.472 177.300 -0.264 0.000 1.248 75 P CA 0.462 63.314 63.100 -0.412 0.000 0.807 75 P CB 0.195 31.709 31.700 -0.310 0.000 1.150 76 W N -0.842 120.468 121.300 0.016 0.000 3.032 76 W HA 0.549 5.209 4.660 0.001 0.000 0.341 76 W C -0.350 176.164 176.519 -0.008 0.000 1.202 76 W CA -1.410 55.941 57.345 0.011 0.000 1.132 76 W CB 0.442 29.901 29.460 -0.001 0.000 1.465 76 W HN -0.367 nan 8.180 nan 0.000 0.576 77 R N 1.163 121.874 120.500 0.352 0.000 2.537 77 R HA 0.320 4.659 4.340 -0.000 0.000 0.280 77 R C -0.850 175.558 176.300 0.181 0.000 1.058 77 R CA -0.122 56.100 56.100 0.203 0.000 1.057 77 R CB 0.872 31.243 30.300 0.118 0.000 0.973 77 R HN 0.353 nan 8.270 nan 0.000 0.438 78 V N 4.163 124.106 119.914 0.048 0.000 2.394 78 V HA 0.130 4.250 4.120 -0.000 0.000 0.282 78 V C -0.347 175.675 176.094 -0.120 0.000 1.031 78 V CA -0.446 61.759 62.300 -0.159 0.000 0.881 78 V CB 1.499 32.920 31.823 -0.670 0.000 0.982 78 V HN 0.736 nan 8.190 nan 0.000 0.451 79 D N 4.719 125.046 120.400 -0.123 0.000 2.414 79 D HA 0.433 5.073 4.640 -0.000 0.000 0.232 79 D C -0.660 175.629 176.300 -0.018 0.000 1.070 79 D CA -0.259 53.711 54.000 -0.050 0.000 0.839 79 D CB 1.152 41.919 40.800 -0.055 0.000 1.079 79 D HN 0.377 nan 8.370 nan 0.000 0.521 80 L N 4.001 125.245 121.223 0.035 0.000 2.275 80 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 80 L C 0.071 177.023 176.870 0.137 0.000 1.046 80 L CA -0.919 53.970 54.840 0.083 0.000 0.805 80 L CB 1.471 43.577 42.059 0.078 0.000 1.193 80 L HN 0.294 nan 8.230 nan 0.000 0.426 81 L N 2.799 124.154 121.223 0.220 0.000 2.317 81 L HA 0.464 4.804 4.340 -0.000 0.000 0.281 81 L C -0.584 176.393 176.870 0.179 0.000 1.024 81 L CA -0.440 54.547 54.840 0.245 0.000 0.810 81 L CB 1.592 43.899 42.059 0.414 0.000 1.240 81 L HN 0.451 nan 8.230 nan 0.000 0.427 82 D N 3.999 124.479 120.400 0.133 0.000 2.347 82 D HA 0.016 4.655 4.640 -0.000 0.000 0.235 82 D C 0.460 176.850 176.300 0.150 0.000 1.149 82 D CA -0.039 54.031 54.000 0.116 0.000 0.850 82 D CB 0.708 41.552 40.800 0.072 0.000 1.061 82 D HN 0.649 nan 8.370 nan 0.000 0.487 83 W N 3.630 124.887 121.300 -0.071 0.000 2.342 83 W HA -0.276 4.383 4.660 -0.002 0.000 0.297 83 W C 1.455 177.934 176.519 -0.067 0.000 1.213 83 W CA 1.288 58.564 57.345 -0.114 0.000 1.251 83 W CB 0.251 29.587 29.460 -0.207 0.000 1.136 83 W HN 0.530 nan 8.180 nan 0.000 0.526 84 A N -0.035 122.855 122.820 0.116 0.000 1.972 84 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 84 A C 1.556 179.114 177.584 -0.042 0.000 1.169 84 A CA 2.261 54.319 52.037 0.034 0.000 0.635 84 A CB -1.098 17.945 19.000 0.072 0.000 0.810 84 A HN 0.313 nan 8.150 nan 0.000 0.446 85 T N -3.235 111.296 114.554 -0.039 0.000 3.248 85 T HA 0.338 4.688 4.350 -0.000 0.000 0.271 85 T C 0.068 174.711 174.700 -0.095 0.000 1.005 85 T CA 0.004 62.070 62.100 -0.057 0.000 0.902 85 T CB -0.122 68.734 68.868 -0.020 0.000 1.102 85 T HN 0.075 nan 8.240 nan 0.000 0.548 86 T N 3.137 117.586 114.554 -0.174 0.000 2.829 86 T HA 0.548 4.898 4.350 -0.000 0.000 0.282 86 T C 0.477 175.022 174.700 -0.258 0.000 0.990 86 T CA -0.599 61.378 62.100 -0.205 0.000 1.028 86 T CB 1.475 70.177 68.868 -0.275 0.000 0.951 86 T HN 0.573 nan 8.240 nan 0.000 0.460 87 S N 2.072 117.680 115.700 -0.153 0.000 2.584 87 S HA 0.111 4.581 4.470 -0.000 0.000 0.270 87 S C 1.320 175.820 174.600 -0.166 0.000 1.346 87 S CA -0.472 57.651 58.200 -0.129 0.000 1.018 87 S CB 0.822 63.982 63.200 -0.067 0.000 0.899 87 S HN 0.736 nan 8.310 nan 0.000 0.542 88 E N 1.161 121.277 120.200 -0.140 0.000 2.070 88 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 88 E C 1.306 177.853 176.600 -0.089 0.000 1.004 88 E CA 2.081 58.401 56.400 -0.133 0.000 0.805 88 E CB -0.345 29.309 29.700 -0.078 0.000 0.744 88 E HN 0.761 nan 8.360 nan 0.000 0.451 89 D N -0.825 119.553 120.400 -0.037 0.000 2.123 89 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 89 D C 1.644 177.970 176.300 0.043 0.000 0.992 89 D CA 0.925 54.929 54.000 0.007 0.000 0.833 89 D CB -0.348 40.472 40.800 0.034 0.000 0.954 89 D HN 0.227 nan 8.370 nan 0.000 0.455 90 F N 1.437 121.317 119.950 -0.116 0.000 2.367 90 F HA 0.038 4.565 4.527 0.000 0.000 0.298 90 F C 2.242 177.952 175.800 -0.151 0.000 1.094 90 F CA 0.687 58.622 58.000 -0.108 0.000 1.409 90 F CB 0.074 39.008 39.000 -0.109 0.000 1.064 90 F HN -0.210 nan 8.300 nan 0.000 0.528 91 R N 0.117 120.478 120.500 -0.233 0.000 2.091 91 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 91 R C 1.982 178.248 176.300 -0.057 0.000 1.136 91 R CA 1.617 57.490 56.100 -0.379 0.000 0.959 91 R CB -0.402 29.509 30.300 -0.648 0.000 0.856 91 R HN 0.276 nan 8.270 nan 0.000 0.437 92 E N 0.443 120.613 120.200 -0.050 0.000 2.216 92 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 92 E C 2.032 178.618 176.600 -0.023 0.000 0.988 92 E CA 0.580 56.989 56.400 0.014 0.000 0.834 92 E CB 0.024 29.733 29.700 0.015 0.000 0.772 92 E HN 0.373 nan 8.360 nan 0.000 0.479 93 I N 1.060 121.566 120.570 -0.108 0.000 2.127 93 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 93 I C 2.387 178.385 176.117 -0.198 0.000 1.075 93 I CA 1.196 62.394 61.300 -0.169 0.000 1.334 93 I CB -0.200 37.644 38.000 -0.260 0.000 1.040 93 I HN 0.043 nan 8.210 nan 0.000 0.405 94 I N 0.035 120.417 120.570 -0.313 0.000 2.286 94 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 94 I C 2.560 178.718 176.117 0.068 0.000 1.115 94 I CA 1.205 62.405 61.300 -0.167 0.000 1.392 94 I CB -0.411 37.427 38.000 -0.269 0.000 1.065 94 I HN 0.151 nan 8.210 nan 0.000 0.418 95 R N 0.668 121.243 120.500 0.126 0.000 2.193 95 R HA -0.177 4.163 4.340 -0.000 0.000 0.229 95 R C 2.168 178.569 176.300 0.169 0.000 1.110 95 R CA 0.965 57.164 56.100 0.166 0.000 0.988 95 R CB -0.206 30.210 30.300 0.193 0.000 0.871 95 R HN 0.239 nan 8.270 nan 0.000 0.458 96 K N 0.025 120.472 120.400 0.078 0.000 2.097 96 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 96 K C 0.212 176.813 176.600 0.002 0.000 1.049 96 K CA 0.822 57.127 56.287 0.029 0.000 0.933 96 K CB 0.325 32.830 32.500 0.008 0.000 0.717 96 K HN -0.087 nan 8.250 nan 0.000 0.442 97 V N 0.886 120.828 119.914 0.047 0.000 2.671 97 V HA 0.323 4.443 4.120 -0.000 0.000 0.292 97 V C -1.977 174.156 176.094 0.065 0.000 1.115 97 V CA -0.806 61.474 62.300 -0.033 0.000 0.918 97 V CB 1.108 32.910 31.823 -0.036 0.000 1.036 97 V HN 0.289 nan 8.190 nan 0.000 0.445 98 Y N 4.917 125.081 120.300 -0.227 0.000 2.655 98 Y HA 0.908 5.458 4.550 -0.000 0.000 0.336 98 Y C -1.119 174.543 175.900 -0.397 0.000 1.154 98 Y CA -1.053 56.904 58.100 -0.238 0.000 1.055 98 Y CB 1.990 40.263 38.460 -0.311 0.000 1.295 98 Y HN 0.588 nan 8.280 nan 0.000 0.465 99 V N -0.396 119.373 119.914 -0.241 0.000 2.656 99 V HA 0.748 4.868 4.120 -0.000 0.000 0.307 99 V C -0.855 175.173 176.094 -0.110 0.000 1.051 99 V CA -1.123 60.935 62.300 -0.402 0.000 0.893 99 V CB 0.992 32.604 31.823 -0.353 0.000 0.999 99 V HN 0.823 nan 8.190 nan 0.000 0.426 100 V N 5.984 125.810 119.914 -0.146 0.000 2.508 100 V HA 0.224 4.344 4.120 -0.000 0.000 0.281 100 V C 1.123 177.281 176.094 0.105 0.000 1.041 100 V CA 0.036 62.380 62.300 0.073 0.000 1.016 100 V CB 1.000 32.857 31.823 0.058 0.000 0.984 100 V HN 0.847 nan 8.190 nan 0.000 0.478 101 I N 2.771 123.452 120.570 0.186 0.000 2.810 101 I HA 0.156 4.326 4.170 -0.000 0.000 0.262 101 I C 0.856 177.052 176.117 0.132 0.000 1.131 101 I CA 0.957 62.341 61.300 0.141 0.000 1.453 101 I CB 0.122 38.213 38.000 0.152 0.000 1.161 101 I HN 0.688 nan 8.210 nan 0.000 0.444 102 Q N 1.203 121.094 119.800 0.152 0.000 2.305 102 Q HA 0.265 4.605 4.340 -0.000 0.000 0.271 102 Q C -1.056 175.021 176.000 0.127 0.000 1.046 102 Q CA -0.445 55.433 55.803 0.124 0.000 0.798 102 Q CB 2.463 31.271 28.738 0.118 0.000 1.286 102 Q HN 0.041 nan 8.270 nan 0.000 0.435 103 E N 2.976 123.235 120.200 0.098 0.000 2.151 103 E HA 0.193 4.543 4.350 -0.000 0.000 0.275 103 E C -0.920 175.712 176.600 0.053 0.000 0.936 103 E CA -0.504 55.947 56.400 0.084 0.000 0.777 103 E CB 1.593 31.338 29.700 0.077 0.000 1.108 103 E HN 0.602 nan 8.360 nan 0.000 0.401 104 K N 0.638 121.055 120.400 0.028 0.000 2.258 104 K HA 0.348 4.668 4.320 -0.000 0.000 0.264 104 K C 0.430 177.030 176.600 0.000 0.000 1.007 104 K CA -0.422 55.868 56.287 0.005 0.000 0.941 104 K CB 0.452 32.923 32.500 -0.048 0.000 0.966 104 K HN 0.400 nan 8.250 nan 0.000 0.480 105 E N 0.000 120.199 120.200 -0.002 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 105 E CB 0.000 29.701 29.700 0.002 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440