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 3bjw_1_D DATA FIRST_RESID 1 DATA SEQUENCE SVVELGKMII QETGXKSPFP SYTSYGcFCG GGERGPPLDA TDRCCLAHSC DATA SEQUENCE CYDTLPXXDX CXXXXXSPKT DRYKYKRENG EIICENSTSX CKKRICECDK DATA SEQUENCE AVAVCLRKNL NTYNKKYTYY PNXFWcKGDI EKC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.648 174.600 0.081 0.000 1.055 1 S CA 0.000 58.233 58.200 0.056 0.000 1.107 1 S CB 0.000 63.385 63.200 0.308 0.000 0.593 2 V N 2.598 122.589 119.914 0.128 0.000 2.357 2 V HA -0.214 3.905 4.120 -0.002 0.000 0.257 2 V C 2.396 178.536 176.094 0.077 0.000 1.082 2 V CA 2.581 64.961 62.300 0.133 0.000 1.078 2 V CB -0.617 31.279 31.823 0.122 0.000 0.663 2 V HN 0.590 nan 8.190 nan 0.000 0.455 3 V N -0.722 119.209 119.914 0.028 0.000 2.307 3 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 3 V C 2.368 178.466 176.094 0.007 0.000 1.045 3 V CA 2.117 64.423 62.300 0.009 0.000 1.024 3 V CB -0.634 31.177 31.823 -0.020 0.000 0.651 3 V HN 0.556 nan 8.190 nan 0.000 0.449 4 E N 0.175 120.340 120.200 -0.058 0.000 2.110 4 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 4 E C 1.866 178.539 176.600 0.121 0.000 0.988 4 E CA 1.014 57.409 56.400 -0.007 0.000 0.804 4 E CB -0.518 28.956 29.700 -0.377 0.000 0.745 4 E HN 0.467 nan 8.360 nan 0.000 0.458 5 L N 0.285 121.571 121.223 0.105 0.000 2.017 5 L HA -0.002 4.337 4.340 -0.002 0.000 0.208 5 L C 2.095 178.992 176.870 0.044 0.000 1.073 5 L CA 2.373 57.268 54.840 0.093 0.000 0.745 5 L CB -1.091 41.038 42.059 0.116 0.000 0.894 5 L HN 0.165 nan 8.230 nan 0.000 0.432 6 G N -0.391 108.444 108.800 0.058 0.000 2.476 6 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 6 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 6 G C 1.643 176.583 174.900 0.065 0.000 1.164 6 G CA 1.049 46.184 45.100 0.059 0.000 0.768 6 G HN 0.474 nan 8.290 nan 0.000 0.560 7 K N -0.372 120.080 120.400 0.086 0.000 2.147 7 K HA 0.049 4.368 4.320 -0.002 0.000 0.205 7 K C 2.638 179.310 176.600 0.120 0.000 1.049 7 K CA 1.013 57.365 56.287 0.107 0.000 0.936 7 K CB -0.220 32.357 32.500 0.129 0.000 0.722 7 K HN 0.321 nan 8.250 nan 0.000 0.446 8 M N 0.596 120.256 119.600 0.100 0.000 2.067 8 M HA -0.172 4.307 4.480 -0.002 0.000 0.260 8 M C 2.094 178.389 176.300 -0.008 0.000 1.069 8 M CA 1.339 56.650 55.300 0.018 0.000 1.117 8 M CB -0.274 32.273 32.600 -0.089 0.000 1.334 8 M HN 0.072 nan 8.290 nan 0.000 0.407 9 I N 0.616 121.170 120.570 -0.027 0.000 2.118 9 I HA -0.323 3.847 4.170 -0.002 0.000 0.241 9 I C 2.402 178.528 176.117 0.015 0.000 1.070 9 I CA 1.945 63.216 61.300 -0.047 0.000 1.327 9 I CB -1.278 36.691 38.000 -0.051 0.000 1.034 9 I HN 0.354 nan 8.210 nan 0.000 0.405 10 I N 0.483 121.080 120.570 0.045 0.000 2.151 10 I HA -0.359 3.810 4.170 -0.002 0.000 0.243 10 I C 2.679 178.820 176.117 0.041 0.000 1.080 10 I CA 1.617 62.948 61.300 0.052 0.000 1.339 10 I CB -0.327 37.709 38.000 0.060 0.000 1.039 10 I HN 0.382 nan 8.210 nan 0.000 0.409 11 Q N -0.157 119.671 119.800 0.047 0.000 2.187 11 Q HA -0.130 4.209 4.340 -0.002 0.000 0.199 11 Q C 2.062 178.077 176.000 0.025 0.000 0.957 11 Q CA 0.845 56.675 55.803 0.045 0.000 0.857 11 Q CB 0.055 28.839 28.738 0.076 0.000 0.929 11 Q HN 0.440 nan 8.270 nan 0.000 0.453 12 E N 0.098 120.303 120.200 0.009 0.000 2.060 12 E HA -0.079 4.270 4.350 -0.002 0.000 0.189 12 E C 2.159 178.755 176.600 -0.008 0.000 0.974 12 E CA 1.818 58.212 56.400 -0.009 0.000 0.808 12 E CB -0.075 29.603 29.700 -0.037 0.000 0.768 12 E HN 0.459 nan 8.360 nan 0.000 0.453 13 T N -2.205 112.349 114.554 -0.000 0.000 3.051 13 T HA 0.347 4.696 4.350 -0.002 0.000 0.255 13 T C 1.103 175.804 174.700 0.001 0.000 1.085 13 T CA 0.635 62.744 62.100 0.014 0.000 1.109 13 T CB 0.385 69.302 68.868 0.082 0.000 0.921 13 T HN 0.303 nan 8.240 nan 0.000 0.488 17 S N 0.531 116.263 115.700 0.053 0.000 2.525 17 S HA 0.319 4.788 4.470 -0.002 0.000 0.278 17 S C -2.076 172.620 174.600 0.160 0.000 1.234 17 S CA -1.211 57.049 58.200 0.101 0.000 1.058 17 S CB 1.400 64.650 63.200 0.084 0.000 0.983 17 S HN 0.293 nan 8.310 nan 0.000 0.495 18 P HA -0.147 nan 4.420 nan 0.000 0.217 18 P C 0.061 177.532 177.300 0.285 0.000 1.158 18 P CA 1.242 64.511 63.100 0.281 0.000 0.887 18 P CB 0.022 31.850 31.700 0.213 0.000 0.792 19 F N 0.458 120.481 119.950 0.121 0.000 2.415 19 F HA 0.414 4.940 4.527 -0.000 0.000 0.348 19 F C -2.066 173.779 175.800 0.076 0.000 1.119 19 F CA -2.842 55.218 58.000 0.099 0.000 1.069 19 F CB 1.412 40.457 39.000 0.075 0.000 1.124 19 F HN -0.108 nan 8.300 nan 0.000 0.472 20 P HA 0.130 nan 4.420 nan 0.000 0.272 20 P C 0.478 177.682 177.300 -0.160 0.000 1.408 20 P CA 0.222 62.901 63.100 -0.702 0.000 0.996 20 P CB 0.629 31.727 31.700 -1.003 0.000 1.481 21 S N -0.611 115.031 115.700 -0.097 0.000 2.399 21 S HA -0.086 4.383 4.470 -0.002 0.000 0.231 21 S C 0.996 175.524 174.600 -0.120 0.000 1.022 21 S CA 1.290 59.422 58.200 -0.113 0.000 0.983 21 S CB -0.568 62.451 63.200 -0.302 0.000 0.803 21 S HN 0.356 nan 8.310 nan 0.000 0.480 22 Y N -0.457 119.978 120.300 0.225 0.000 2.435 22 Y HA 0.080 4.628 4.550 -0.002 0.000 0.270 22 Y C 2.366 178.407 175.900 0.236 0.000 1.093 22 Y CA 0.274 58.520 58.100 0.244 0.000 1.226 22 Y CB -0.235 38.303 38.460 0.129 0.000 1.289 22 Y HN 0.206 nan 8.280 nan 0.000 0.529 23 T N -1.413 113.358 114.554 0.361 0.000 3.026 23 T HA -0.152 4.197 4.350 -0.002 0.000 0.271 23 T C 1.186 176.054 174.700 0.280 0.000 1.149 23 T CA 1.355 63.639 62.100 0.306 0.000 1.088 23 T CB -0.411 68.660 68.868 0.339 0.000 0.857 23 T HN 0.315 nan 8.240 nan 0.000 0.551 24 S N -1.510 114.371 115.700 0.302 0.000 3.101 24 S HA 0.254 4.723 4.470 -0.002 0.000 0.252 24 S C -0.402 174.401 174.600 0.339 0.000 0.920 24 S CA -1.023 57.344 58.200 0.279 0.000 1.158 24 S CB -0.737 62.591 63.200 0.214 0.000 1.125 24 S HN 0.456 nan 8.310 nan 0.000 0.608 25 Y N 3.299 123.741 120.300 0.237 0.000 2.402 25 Y HA 0.451 5.000 4.550 -0.002 0.000 0.333 25 Y C 1.341 177.318 175.900 0.129 0.000 1.076 25 Y CA 1.479 59.699 58.100 0.199 0.000 1.299 25 Y CB 0.085 38.679 38.460 0.224 0.000 1.197 25 Y HN 0.692 nan 8.280 nan 0.000 0.517 26 G N 3.351 112.046 108.800 -0.174 0.000 2.578 26 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.284 26 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.284 26 G C 0.857 175.476 174.900 -0.469 0.000 1.283 26 G CA 0.083 44.910 45.100 -0.455 0.000 0.944 26 G HN 0.876 nan 8.290 nan 0.000 0.558 27 c N -1.054 117.319 118.600 -0.378 0.000 2.533 27 c HA 0.403 4.972 4.570 -0.002 0.000 0.272 27 c C 2.156 175.871 174.090 -0.626 0.000 1.371 27 c CA 1.316 57.351 56.329 -0.491 0.000 1.758 27 c CB -1.291 40.849 42.510 -0.616 0.000 1.972 27 c HN 0.447 nan 8.230 nan 0.000 0.522 28 F N -0.892 119.070 119.950 0.021 0.000 2.789 28 F HA 0.249 4.775 4.527 -0.001 0.000 0.320 28 F C 1.280 177.134 175.800 0.090 0.000 1.079 28 F CA -0.637 57.395 58.000 0.053 0.000 1.205 28 F CB -0.660 38.356 39.000 0.027 0.000 1.046 28 F HN -0.015 nan 8.300 nan 0.000 0.586 29 C N 1.660 121.133 119.300 0.288 0.000 2.632 29 C HA 0.478 4.937 4.460 -0.002 0.000 0.415 29 C C 1.797 176.920 174.990 0.222 0.000 1.332 29 C CA 0.423 59.591 59.018 0.250 0.000 1.874 29 C CB -0.237 27.713 27.740 0.349 0.000 2.596 29 C HN 0.942 nan 8.230 nan 0.000 0.590 30 G N 2.152 111.058 108.800 0.177 0.000 2.245 30 G HA2 0.217 4.176 3.960 -0.002 0.000 0.264 30 G HA3 0.217 4.176 3.960 -0.002 0.000 0.264 30 G C 0.491 175.477 174.900 0.142 0.000 0.985 30 G CA 0.214 45.414 45.100 0.167 0.000 0.625 30 G HN 2.312 nan 8.290 nan 0.000 0.536 31 G N -2.218 106.666 108.800 0.139 0.000 2.347 31 G HA2 0.662 4.621 3.960 -0.002 0.000 0.321 31 G HA3 0.662 4.621 3.960 -0.002 0.000 0.321 31 G C 0.384 175.315 174.900 0.051 0.000 1.412 31 G CA 1.240 46.405 45.100 0.108 0.000 0.990 31 G HN 2.566 nan 8.290 nan 0.000 0.637 32 G N -0.997 107.811 108.800 0.013 0.000 2.453 32 G HA2 0.451 4.410 3.960 -0.002 0.000 0.665 32 G HA3 0.451 4.410 3.960 -0.002 0.000 0.665 32 G C -0.157 174.674 174.900 -0.115 0.000 1.411 32 G CA 0.566 45.589 45.100 -0.129 0.000 0.889 32 G HN 0.882 nan 8.290 nan 0.000 0.651 33 E N -0.274 119.853 120.200 -0.122 0.000 2.441 33 E HA 0.092 4.441 4.350 -0.002 0.000 0.212 33 E C 0.928 177.557 176.600 0.049 0.000 0.840 33 E CA 0.022 56.450 56.400 0.048 0.000 1.143 33 E CB 0.855 30.593 29.700 0.064 0.000 1.153 33 E HN 0.467 nan 8.360 nan 0.000 0.539 34 R N 0.514 120.931 120.500 -0.139 0.000 2.407 34 R HA 0.460 4.799 4.340 -0.002 0.000 0.303 34 R C 0.190 176.382 176.300 -0.181 0.000 0.981 34 R CA -0.307 55.757 56.100 -0.061 0.000 0.905 34 R CB 1.819 32.102 30.300 -0.028 0.000 1.099 34 R HN -0.005 nan 8.270 nan 0.000 0.459 35 G N 2.656 111.515 108.800 0.098 0.000 3.194 35 G HA2 0.401 4.360 3.960 -0.002 0.000 0.160 35 G HA3 0.401 4.360 3.960 -0.002 0.000 0.160 35 G C -2.366 172.553 174.900 0.031 0.000 1.267 35 G CA -0.711 44.474 45.100 0.142 0.000 0.962 35 G HN 0.381 nan 8.290 nan 0.000 0.612 36 P HA 0.231 nan 4.420 nan 0.000 0.272 36 P C -2.582 174.767 177.300 0.080 0.000 1.230 36 P CA -0.823 62.306 63.100 0.048 0.000 0.788 36 P CB 0.706 32.381 31.700 -0.040 0.000 0.949 37 P HA 0.084 nan 4.420 nan 0.000 0.269 37 P C 0.945 178.201 177.300 -0.074 0.000 1.215 37 P CA 0.074 63.263 63.100 0.147 0.000 0.780 37 P CB 0.905 32.588 31.700 -0.027 0.000 0.898 38 L N 0.290 121.418 121.223 -0.159 0.000 2.162 38 L HA 0.033 4.372 4.340 -0.002 0.000 0.205 38 L C 1.026 177.792 176.870 -0.173 0.000 1.086 38 L CA 1.270 55.888 54.840 -0.371 0.000 0.778 38 L CB -0.544 41.028 42.059 -0.813 0.000 0.928 38 L HN 0.517 nan 8.230 nan 0.000 0.446 39 D N -3.097 117.298 120.400 -0.008 0.000 2.970 39 D HA 0.209 4.848 4.640 -0.002 0.000 0.344 39 D C 0.532 176.876 176.300 0.072 0.000 1.365 39 D CA 0.032 54.083 54.000 0.084 0.000 0.910 39 D CB 0.770 41.715 40.800 0.241 0.000 1.445 39 D HN -0.174 nan 8.370 nan 0.000 0.532 40 A N -0.284 122.581 122.820 0.074 0.000 1.908 40 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 40 A C 1.980 179.585 177.584 0.034 0.000 1.181 40 A CA 2.725 54.785 52.037 0.038 0.000 0.627 40 A CB -1.396 17.628 19.000 0.039 0.000 0.818 40 A HN 0.592 nan 8.150 nan 0.000 0.445 41 T N -0.388 114.204 114.554 0.064 0.000 2.708 41 T HA -0.144 4.205 4.350 -0.002 0.000 0.266 41 T C 1.762 176.479 174.700 0.029 0.000 1.037 41 T CA 1.656 63.757 62.100 0.002 0.000 1.146 41 T CB -0.413 68.363 68.868 -0.153 0.000 0.865 41 T HN 0.563 nan 8.240 nan 0.000 0.435 42 D N 0.774 121.266 120.400 0.153 0.000 2.144 42 D HA -0.062 4.577 4.640 -0.002 0.000 0.199 42 D C 2.339 178.672 176.300 0.054 0.000 0.984 42 D CA 0.989 55.110 54.000 0.202 0.000 0.834 42 D CB -0.065 40.868 40.800 0.222 0.000 0.955 42 D HN 0.262 nan 8.370 nan 0.000 0.465 43 R N -0.532 119.955 120.500 -0.021 0.000 2.148 43 R HA -0.050 4.289 4.340 -0.002 0.000 0.227 43 R C 2.539 178.773 176.300 -0.109 0.000 1.103 43 R CA 0.940 56.968 56.100 -0.120 0.000 0.983 43 R CB -0.448 29.795 30.300 -0.094 0.000 0.874 43 R HN 0.318 nan 8.270 nan 0.000 0.451 44 C N -0.283 118.978 119.300 -0.065 0.000 2.425 44 C HA -0.119 4.340 4.460 -0.002 0.000 0.277 44 C C 2.828 177.779 174.990 -0.065 0.000 1.280 44 C CA 0.208 59.182 59.018 -0.073 0.000 1.744 44 C CB -0.813 26.872 27.740 -0.092 0.000 1.989 44 C HN 0.594 nan 8.230 nan 0.000 0.491 45 C N 0.119 119.395 119.300 -0.041 0.000 2.450 45 C HA -0.019 4.440 4.460 -0.002 0.000 0.279 45 C C 2.546 177.548 174.990 0.020 0.000 1.335 45 C CA 0.619 59.649 59.018 0.020 0.000 1.749 45 C CB -1.516 26.287 27.740 0.105 0.000 1.963 45 C HN 0.664 nan 8.230 nan 0.000 0.501 46 L N 2.228 123.352 121.223 -0.164 0.000 2.056 46 L HA 0.048 4.388 4.340 -0.002 0.000 0.207 46 L C 2.502 179.252 176.870 -0.199 0.000 1.078 46 L CA 2.363 56.958 54.840 -0.408 0.000 0.749 46 L CB -0.937 40.588 42.059 -0.891 0.000 0.901 46 L HN 0.211 nan 8.230 nan 0.000 0.433 47 A N -1.341 121.394 122.820 -0.142 0.000 1.969 47 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 47 A C 2.263 179.820 177.584 -0.044 0.000 1.169 47 A CA 1.664 53.650 52.037 -0.086 0.000 0.635 47 A CB -1.030 17.929 19.000 -0.068 0.000 0.810 47 A HN 0.749 nan 8.150 nan 0.000 0.445 48 H N -0.448 118.539 119.070 -0.139 0.000 2.357 48 H HA -0.047 4.507 4.556 -0.002 0.000 0.301 48 H C 2.398 177.587 175.328 -0.231 0.000 1.082 48 H CA 1.878 57.809 56.048 -0.195 0.000 1.342 48 H CB -0.183 29.433 29.762 -0.244 0.000 1.389 48 H HN 0.393 nan 8.280 nan 0.000 0.511 49 S N -0.961 114.649 115.700 -0.150 0.000 2.356 49 S HA -0.193 4.276 4.470 -0.002 0.000 0.223 49 S C 2.426 176.985 174.600 -0.068 0.000 1.032 49 S CA 1.401 59.529 58.200 -0.121 0.000 1.005 49 S CB -0.912 62.318 63.200 0.049 0.000 0.867 49 S HN 0.667 nan 8.310 nan 0.000 0.449 50 C N 0.583 119.849 119.300 -0.056 0.000 2.413 50 C HA -0.077 4.382 4.460 -0.002 0.000 0.276 50 C C 3.029 178.010 174.990 -0.014 0.000 1.248 50 C CA 0.650 59.651 59.018 -0.029 0.000 1.742 50 C CB -1.786 25.926 27.740 -0.047 0.000 2.017 50 C HN 0.837 nan 8.230 nan 0.000 0.481 51 C N -0.312 118.967 119.300 -0.036 0.000 2.413 51 C HA -0.147 4.312 4.460 -0.002 0.000 0.276 51 C C 2.626 177.667 174.990 0.086 0.000 1.248 51 C CA 1.000 60.020 59.018 0.005 0.000 1.742 51 C CB -1.542 26.194 27.740 -0.006 0.000 2.017 51 C HN 0.652 nan 8.230 nan 0.000 0.481 52 Y N 1.222 121.410 120.300 -0.188 0.000 2.224 52 Y HA -0.098 4.451 4.550 -0.002 0.000 0.289 52 Y C 2.285 178.137 175.900 -0.080 0.000 1.146 52 Y CA 1.764 59.771 58.100 -0.155 0.000 1.182 52 Y CB -0.928 37.415 38.460 -0.195 0.000 0.983 52 Y HN 0.394 nan 8.280 nan 0.000 0.524 53 D N -0.995 119.465 120.400 0.100 0.000 2.351 53 D HA -0.102 4.537 4.640 -0.002 0.000 0.216 53 D C 1.815 178.126 176.300 0.019 0.000 0.968 53 D CA 1.504 55.533 54.000 0.049 0.000 0.899 53 D CB -0.407 40.416 40.800 0.039 0.000 0.907 53 D HN 0.450 nan 8.370 nan 0.000 0.514 54 T N -2.078 112.484 114.554 0.013 0.000 3.169 54 T HA 0.145 4.494 4.350 -0.002 0.000 0.250 54 T C 1.022 175.711 174.700 -0.019 0.000 1.111 54 T CA -0.127 61.971 62.100 -0.003 0.000 1.010 54 T CB -0.260 68.605 68.868 -0.004 0.000 0.984 54 T HN 0.058 nan 8.240 nan 0.000 0.537 55 L N 1.732 122.937 121.223 -0.031 0.000 2.960 55 L HA 0.412 4.751 4.340 -0.002 0.000 0.274 55 L C -2.427 174.410 176.870 -0.054 0.000 1.327 55 L CA -2.133 52.673 54.840 -0.058 0.000 0.860 55 L CB 0.284 42.278 42.059 -0.109 0.000 1.239 55 L HN 0.037 nan 8.230 nan 0.000 0.551 68 P HA -0.214 nan 4.420 nan 0.000 0.219 68 P C 1.229 178.376 177.300 -0.256 0.000 1.161 68 P CA 1.582 64.353 63.100 -0.549 0.000 0.909 68 P CB 0.144 31.050 31.700 -1.322 0.000 0.793 69 K N -1.630 118.730 120.400 -0.067 0.000 2.217 69 K HA -0.010 4.309 4.320 -0.002 0.000 0.202 69 K C 1.574 178.223 176.600 0.081 0.000 1.051 69 K CA 1.772 58.129 56.287 0.118 0.000 0.952 69 K CB -0.405 32.191 32.500 0.161 0.000 0.736 69 K HN 0.342 nan 8.250 nan 0.000 0.453 70 T N -2.802 111.775 114.554 0.037 0.000 3.043 70 T HA 0.060 4.409 4.350 -0.002 0.000 0.272 70 T C -0.154 174.562 174.700 0.027 0.000 0.990 70 T CA -0.477 61.642 62.100 0.033 0.000 0.897 70 T CB 0.195 69.078 68.868 0.026 0.000 1.111 70 T HN -0.153 nan 8.240 nan 0.000 0.529 71 D N 2.946 123.367 120.400 0.035 0.000 2.380 71 D HA 0.225 4.864 4.640 -0.002 0.000 0.230 71 D C 0.400 176.755 176.300 0.092 0.000 1.154 71 D CA -0.625 53.405 54.000 0.052 0.000 0.859 71 D CB 0.726 41.553 40.800 0.045 0.000 1.045 71 D HN 0.314 nan 8.370 nan 0.000 0.495 72 R N 2.728 123.251 120.500 0.039 0.000 2.641 72 R HA 0.374 4.713 4.340 -0.002 0.000 0.269 72 R C -0.330 176.009 176.300 0.065 0.000 1.074 72 R CA -0.361 55.721 56.100 -0.029 0.000 1.133 72 R CB 0.201 30.470 30.300 -0.052 0.000 1.029 72 R HN 0.516 nan 8.270 nan 0.000 0.488 73 Y N -2.126 118.207 120.300 0.056 0.000 2.744 73 Y HA 0.591 5.140 4.550 -0.001 0.000 0.330 73 Y C -1.297 174.648 175.900 0.075 0.000 1.263 73 Y CA -1.569 56.568 58.100 0.061 0.000 1.065 73 Y CB 1.231 39.735 38.460 0.072 0.000 1.306 73 Y HN 0.402 nan 8.280 nan 0.000 0.459 74 K N 0.442 121.068 120.400 0.377 0.000 2.295 74 K HA 0.682 5.001 4.320 -0.002 0.000 0.239 74 K C -1.952 174.883 176.600 0.391 0.000 0.991 74 K CA -0.992 55.425 56.287 0.217 0.000 0.845 74 K CB 2.555 35.103 32.500 0.080 0.000 1.197 74 K HN 0.797 nan 8.250 nan 0.000 0.441 75 Y N -1.852 118.549 120.300 0.169 0.000 2.604 75 Y HA 0.491 5.040 4.550 -0.002 0.000 0.331 75 Y C -1.525 174.423 175.900 0.080 0.000 1.158 75 Y CA -1.229 56.953 58.100 0.136 0.000 1.056 75 Y CB 1.106 39.680 38.460 0.191 0.000 1.330 75 Y HN 0.326 nan 8.280 nan 0.000 0.457 76 K N 1.902 122.454 120.400 0.254 0.000 2.346 76 K HA 0.678 4.997 4.320 -0.002 0.000 0.238 76 K C -1.169 175.563 176.600 0.220 0.000 1.039 76 K CA -1.427 54.944 56.287 0.140 0.000 0.861 76 K CB 2.367 34.910 32.500 0.071 0.000 1.278 76 K HN 0.795 nan 8.250 nan 0.000 0.460 77 R N 1.478 122.058 120.500 0.133 0.000 2.480 77 R HA 0.301 4.640 4.340 -0.002 0.000 0.306 77 R C -0.993 175.348 176.300 0.068 0.000 0.958 77 R CA -0.574 55.595 56.100 0.116 0.000 0.861 77 R CB 1.841 32.209 30.300 0.114 0.000 1.171 77 R HN 0.587 nan 8.270 nan 0.000 0.445 78 E N 1.659 121.893 120.200 0.056 0.000 2.263 78 E HA 0.210 4.559 4.350 -0.002 0.000 0.268 78 E C -0.702 175.915 176.600 0.029 0.000 0.884 78 E CA -0.705 55.718 56.400 0.037 0.000 0.766 78 E CB 1.941 31.661 29.700 0.034 0.000 1.196 78 E HN 0.603 nan 8.360 nan 0.000 0.416 79 N N 1.840 120.554 118.700 0.023 0.000 2.714 79 N HA -0.266 4.473 4.740 -0.002 0.000 0.250 79 N C 0.589 176.111 175.510 0.019 0.000 1.117 79 N CA 0.375 53.435 53.050 0.018 0.000 0.719 79 N CB -0.609 37.887 38.487 0.015 0.000 1.081 79 N HN 0.945 nan 8.380 nan 0.000 0.557 80 G N -0.123 108.692 108.800 0.025 0.000 2.136 80 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.242 80 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.242 80 G C -0.259 174.657 174.900 0.026 0.000 0.989 80 G CA 0.674 45.790 45.100 0.026 0.000 0.682 80 G HN 0.633 nan 8.290 nan 0.000 0.522 81 E N -0.600 119.618 120.200 0.030 0.000 2.256 81 E HA 0.642 4.991 4.350 -0.002 0.000 0.267 81 E C 0.372 176.996 176.600 0.040 0.000 0.892 81 E CA -1.196 55.218 56.400 0.023 0.000 0.775 81 E CB 1.128 30.836 29.700 0.013 0.000 1.207 81 E HN 0.219 nan 8.360 nan 0.000 0.420 82 I N 3.907 124.486 120.570 0.016 0.000 2.556 82 I HA 0.091 4.260 4.170 -0.002 0.000 0.284 82 I C -0.233 175.902 176.117 0.030 0.000 1.114 82 I CA -0.087 61.222 61.300 0.014 0.000 1.418 82 I CB 0.467 38.395 38.000 -0.121 0.000 1.394 82 I HN 0.370 nan 8.210 nan 0.000 0.552 83 I N 6.143 126.772 120.570 0.099 0.000 2.439 83 I HA 0.226 4.395 4.170 -0.002 0.000 0.283 83 I C -0.083 176.107 176.117 0.122 0.000 1.023 83 I CA -0.381 60.968 61.300 0.082 0.000 1.100 83 I CB 1.189 39.238 38.000 0.081 0.000 1.238 83 I HN 0.543 nan 8.210 nan 0.000 0.445 84 C N 5.272 124.605 119.300 0.056 0.000 2.605 84 C HA 0.341 4.800 4.460 -0.002 0.000 0.404 84 C C 1.117 176.139 174.990 0.053 0.000 1.284 84 C CA -0.453 58.594 59.018 0.049 0.000 2.199 84 C CB 0.276 27.978 27.740 -0.064 0.000 2.647 84 C HN 0.846 nan 8.230 nan 0.000 0.604 85 E N 1.017 121.260 120.200 0.072 0.000 2.602 85 E HA 0.254 4.603 4.350 -0.002 0.000 0.255 85 E C -0.329 176.278 176.600 0.013 0.000 1.268 85 E CA -0.528 55.907 56.400 0.058 0.000 1.007 85 E CB 0.483 30.241 29.700 0.096 0.000 1.208 85 E HN 0.703 nan 8.360 nan 0.000 0.584 86 N N -1.066 117.644 118.700 0.016 0.000 2.471 86 N HA 0.017 4.756 4.740 -0.002 0.000 0.270 86 N C 0.395 175.910 175.510 0.008 0.000 1.490 86 N CA 0.469 53.519 53.050 -0.000 0.000 0.850 86 N CB 0.377 38.861 38.487 -0.005 0.000 1.411 86 N HN 0.526 nan 8.380 nan 0.000 0.488 87 S N -0.816 114.896 115.700 0.022 0.000 2.365 87 S HA -0.145 4.324 4.470 -0.002 0.000 0.225 87 S C 1.105 175.713 174.600 0.014 0.000 1.039 87 S CA 1.651 59.864 58.200 0.022 0.000 1.033 87 S CB -0.551 62.669 63.200 0.033 0.000 0.887 87 S HN 0.401 nan 8.310 nan 0.000 0.447 88 T N -1.412 113.150 114.554 0.012 0.000 2.930 88 T HA 0.661 5.010 4.350 -0.002 0.000 0.290 88 T C -0.097 174.597 174.700 -0.010 0.000 1.052 88 T CA -0.446 61.656 62.100 0.004 0.000 1.017 88 T CB 1.736 70.609 68.868 0.009 0.000 1.137 88 T HN 0.197 nan 8.240 nan 0.000 0.511 92 K N 1.616 121.993 120.400 -0.039 0.000 2.089 92 K HA -0.284 4.035 4.320 -0.002 0.000 0.210 92 K C 1.733 178.204 176.600 -0.215 0.000 1.048 92 K CA 2.257 58.508 56.287 -0.059 0.000 0.926 92 K CB -0.174 32.352 32.500 0.044 0.000 0.714 92 K HN 0.397 nan 8.250 nan 0.000 0.448 93 K N 1.567 121.887 120.400 -0.133 0.000 2.001 93 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 93 K C 1.962 178.465 176.600 -0.161 0.000 1.048 93 K CA 1.458 57.660 56.287 -0.140 0.000 0.932 93 K CB -0.070 32.386 32.500 -0.074 0.000 0.715 93 K HN 0.056 nan 8.250 nan 0.000 0.437 94 R N 0.427 120.856 120.500 -0.120 0.000 2.096 94 R HA -0.048 4.291 4.340 -0.002 0.000 0.235 94 R C 2.241 178.471 176.300 -0.117 0.000 1.127 94 R CA 1.350 57.391 56.100 -0.098 0.000 0.968 94 R CB -0.586 29.671 30.300 -0.071 0.000 0.861 94 R HN 0.233 nan 8.270 nan 0.000 0.440 95 I N 1.014 121.484 120.570 -0.166 0.000 2.142 95 I HA -0.318 3.851 4.170 -0.002 0.000 0.240 95 I C 2.789 178.802 176.117 -0.173 0.000 1.078 95 I CA 1.041 62.247 61.300 -0.157 0.000 1.343 95 I CB -1.364 36.557 38.000 -0.132 0.000 1.046 95 I HN 0.270 nan 8.210 nan 0.000 0.405 96 C N 1.480 120.451 119.300 -0.547 0.000 2.403 96 C HA -0.184 4.275 4.460 -0.002 0.000 0.277 96 C C 2.806 177.664 174.990 -0.221 0.000 1.248 96 C CA 1.114 59.729 59.018 -0.671 0.000 1.762 96 C CB -0.914 26.258 27.740 -0.946 0.000 2.014 96 C HN 0.446 nan 8.230 nan 0.000 0.486 97 E N -0.133 119.973 120.200 -0.157 0.000 2.110 97 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 97 E C 2.289 178.885 176.600 -0.007 0.000 0.988 97 E CA 1.534 57.890 56.400 -0.074 0.000 0.804 97 E CB -0.742 28.922 29.700 -0.061 0.000 0.745 97 E HN 0.772 nan 8.360 nan 0.000 0.458 98 C N 1.392 120.721 119.300 0.049 0.000 2.413 98 C HA -0.143 4.316 4.460 -0.002 0.000 0.277 98 C C 2.247 177.374 174.990 0.229 0.000 1.228 98 C CA 0.800 59.909 59.018 0.151 0.000 1.731 98 C CB -0.825 27.076 27.740 0.268 0.000 2.042 98 C HN 0.416 nan 8.230 nan 0.000 0.468 99 D N 0.592 121.146 120.400 0.257 0.000 2.117 99 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 99 D C 2.097 178.405 176.300 0.013 0.000 0.987 99 D CA 1.152 55.269 54.000 0.195 0.000 0.829 99 D CB -0.574 40.381 40.800 0.259 0.000 0.961 99 D HN 0.560 nan 8.370 nan 0.000 0.460 100 K N 0.890 121.272 120.400 -0.031 0.000 2.063 100 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 100 K C 2.029 178.589 176.600 -0.065 0.000 1.048 100 K CA 1.441 57.673 56.287 -0.092 0.000 0.928 100 K CB -0.076 32.361 32.500 -0.105 0.000 0.713 100 K HN 0.035 nan 8.250 nan 0.000 0.442 101 A N 0.854 123.657 122.820 -0.028 0.000 1.883 101 A HA -0.146 4.174 4.320 -0.002 0.000 0.217 101 A C 2.274 179.829 177.584 -0.049 0.000 1.186 101 A CA 1.792 53.814 52.037 -0.026 0.000 0.624 101 A CB -0.917 18.084 19.000 0.002 0.000 0.822 101 A HN 0.269 nan 8.150 nan 0.000 0.444 102 V N -0.256 119.624 119.914 -0.057 0.000 2.358 102 V HA -0.138 3.981 4.120 -0.002 0.000 0.246 102 V C 2.811 178.788 176.094 -0.195 0.000 1.047 102 V CA 2.278 64.486 62.300 -0.153 0.000 1.035 102 V CB -0.784 30.837 31.823 -0.336 0.000 0.658 102 V HN 0.613 nan 8.190 nan 0.000 0.452 103 A N -0.564 122.147 122.820 -0.181 0.000 1.908 103 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 103 A C 2.330 179.839 177.584 -0.125 0.000 1.181 103 A CA 2.277 54.211 52.037 -0.173 0.000 0.627 103 A CB -0.804 18.113 19.000 -0.139 0.000 0.818 103 A HN 0.455 nan 8.150 nan 0.000 0.445 104 V N -1.354 118.503 119.914 -0.095 0.000 2.358 104 V HA -0.277 3.843 4.120 -0.002 0.000 0.246 104 V C 2.636 178.693 176.094 -0.062 0.000 1.047 104 V CA 1.856 64.116 62.300 -0.067 0.000 1.035 104 V CB -1.028 30.763 31.823 -0.053 0.000 0.658 104 V HN 0.781 nan 8.190 nan 0.000 0.452 105 C N -0.362 118.894 119.300 -0.074 0.000 2.440 105 C HA -0.070 4.389 4.460 -0.002 0.000 0.278 105 C C 2.610 177.559 174.990 -0.068 0.000 1.295 105 C CA 0.792 59.772 59.018 -0.064 0.000 1.738 105 C CB -1.076 26.623 27.740 -0.068 0.000 1.987 105 C HN 0.548 nan 8.230 nan 0.000 0.492 106 L N 0.333 121.486 121.223 -0.117 0.000 2.017 106 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 106 L C 2.932 179.784 176.870 -0.030 0.000 1.073 106 L CA 1.926 56.694 54.840 -0.121 0.000 0.745 106 L CB -0.919 40.949 42.059 -0.319 0.000 0.894 106 L HN 0.370 nan 8.230 nan 0.000 0.432 107 R N 1.003 121.476 120.500 -0.044 0.000 2.083 107 R HA -0.238 4.101 4.340 -0.002 0.000 0.237 107 R C 2.398 178.697 176.300 -0.001 0.000 1.137 107 R CA 1.962 58.054 56.100 -0.014 0.000 0.951 107 R CB -0.203 30.082 30.300 -0.025 0.000 0.851 107 R HN 0.205 nan 8.270 nan 0.000 0.434 108 K N -0.024 120.370 120.400 -0.010 0.000 2.211 108 K HA -0.128 4.191 4.320 -0.002 0.000 0.204 108 K C 0.695 177.302 176.600 0.013 0.000 1.047 108 K CA 1.625 57.910 56.287 -0.002 0.000 0.935 108 K CB 0.003 32.496 32.500 -0.011 0.000 0.728 108 K HN 0.274 nan 8.250 nan 0.000 0.452 109 N N 0.829 119.544 118.700 0.024 0.000 2.235 109 N HA 0.042 4.781 4.740 -0.002 0.000 0.209 109 N C 1.146 176.709 175.510 0.089 0.000 1.122 109 N CA 0.010 53.090 53.050 0.049 0.000 0.845 109 N CB 0.396 38.910 38.487 0.044 0.000 1.004 109 N HN 0.210 nan 8.380 nan 0.000 0.499 110 L N 1.436 122.707 121.223 0.079 0.000 2.187 110 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 110 L C 2.158 179.090 176.870 0.104 0.000 1.100 110 L CA 0.952 55.849 54.840 0.094 0.000 0.765 110 L CB -0.357 41.719 42.059 0.027 0.000 0.904 110 L HN 0.274 nan 8.230 nan 0.000 0.437 111 N N -0.518 118.226 118.700 0.073 0.000 2.443 111 N HA -0.170 4.569 4.740 -0.002 0.000 0.184 111 N C 1.302 176.860 175.510 0.081 0.000 1.037 111 N CA 1.786 54.875 53.050 0.064 0.000 0.896 111 N CB -0.604 37.908 38.487 0.042 0.000 0.959 111 N HN 0.416 nan 8.380 nan 0.000 0.442 112 T N -5.030 109.588 114.554 0.107 0.000 3.132 112 T HA 0.105 4.454 4.350 -0.002 0.000 0.274 112 T C 0.017 174.809 174.700 0.153 0.000 1.011 112 T CA -0.818 61.347 62.100 0.108 0.000 0.899 112 T CB -0.981 67.943 68.868 0.093 0.000 1.089 112 T HN 0.165 nan 8.240 nan 0.000 0.543 113 Y N 3.386 123.727 120.300 0.068 0.000 2.729 113 Y HA 0.293 4.842 4.550 -0.002 0.000 0.331 113 Y C 0.118 176.085 175.900 0.112 0.000 1.208 113 Y CA -0.345 57.816 58.100 0.102 0.000 1.521 113 Y CB 0.190 38.662 38.460 0.020 0.000 1.233 113 Y HN 0.174 nan 8.280 nan 0.000 0.539 114 N N 5.764 124.347 118.700 -0.195 0.000 2.469 114 N HA 0.082 4.821 4.740 -0.002 0.000 0.253 114 N C 0.618 175.839 175.510 -0.482 0.000 0.970 114 N CA -0.385 52.443 53.050 -0.371 0.000 0.940 114 N CB 1.493 39.495 38.487 -0.807 0.000 1.128 114 N HN 0.736 nan 8.380 nan 0.000 0.503 115 K N 3.636 123.901 120.400 -0.224 0.000 2.103 115 K HA -0.054 4.265 4.320 -0.002 0.000 0.207 115 K C 1.080 177.511 176.600 -0.280 0.000 1.048 115 K CA 1.677 57.918 56.287 -0.076 0.000 0.930 115 K CB 0.144 32.706 32.500 0.104 0.000 0.716 115 K HN 0.484 nan 8.250 nan 0.000 0.444 116 K N -0.768 119.338 120.400 -0.489 0.000 2.280 116 K HA -0.128 4.191 4.320 -0.002 0.000 0.202 116 K C 1.211 177.401 176.600 -0.683 0.000 1.047 116 K CA 0.927 56.703 56.287 -0.852 0.000 0.942 116 K CB -0.132 32.032 32.500 -0.561 0.000 0.739 116 K HN 0.199 nan 8.250 nan 0.000 0.457 117 Y N 0.445 120.388 120.300 -0.596 0.000 2.578 117 Y HA -0.031 4.518 4.550 -0.002 0.000 0.297 117 Y C 2.051 177.634 175.900 -0.528 0.000 1.176 117 Y CA 0.278 58.020 58.100 -0.597 0.000 1.315 117 Y CB -0.443 37.430 38.460 -0.979 0.000 1.031 117 Y HN -0.055 nan 8.280 nan 0.000 0.524 118 T N -0.611 113.777 114.554 -0.276 0.000 3.067 118 T HA -0.051 4.298 4.350 -0.002 0.000 0.261 118 T C -0.084 174.723 174.700 0.178 0.000 1.110 118 T CA 0.770 62.885 62.100 0.025 0.000 1.113 118 T CB -0.270 68.693 68.868 0.158 0.000 0.917 118 T HN 0.518 nan 8.240 nan 0.000 0.499 119 Y N -0.393 119.881 120.300 -0.043 0.000 2.712 119 Y HA 0.473 5.023 4.550 -0.001 0.000 0.287 119 Y C -0.313 175.434 175.900 -0.254 0.000 0.944 119 Y CA -2.562 55.436 58.100 -0.171 0.000 1.122 119 Y CB -1.239 37.135 38.460 -0.145 0.000 1.182 119 Y HN 0.101 nan 8.280 nan 0.000 0.632 120 Y N -0.537 119.588 120.300 -0.293 0.000 2.385 120 Y HA 0.681 5.231 4.550 -0.001 0.000 0.346 120 Y C -2.430 173.075 175.900 -0.659 0.000 1.270 120 Y CA -3.330 54.467 58.100 -0.505 0.000 1.472 120 Y CB -0.270 37.999 38.460 -0.317 0.000 1.354 120 Y HN 0.066 nan 8.280 nan 0.000 0.611 121 P HA 0.023 nan 4.420 nan 0.000 0.266 121 P C -0.419 176.270 177.300 -1.018 0.000 1.195 121 P CA 0.067 62.382 63.100 -1.309 0.000 0.768 121 P CB 0.520 30.843 31.700 -2.295 0.000 0.838 125 W N 1.333 122.724 121.300 0.152 0.000 2.260 125 W HA 0.543 5.202 4.660 -0.001 0.000 0.366 125 W C 1.029 177.594 176.519 0.078 0.000 1.315 125 W CA -1.153 56.273 57.345 0.135 0.000 1.458 125 W CB 0.423 29.911 29.460 0.047 0.000 1.255 125 W HN 0.183 nan 8.180 nan 0.000 0.671 126 c N 1.350 120.066 118.600 0.193 0.000 4.300 126 c HA -0.198 4.371 4.570 -0.002 0.000 0.304 126 c C 0.789 174.911 174.090 0.054 0.000 1.367 126 c CA -0.143 56.203 56.329 0.028 0.000 2.032 126 c CB -2.634 39.857 42.510 -0.031 0.000 1.285 126 c HN 0.704 nan 8.230 nan 0.000 0.737 127 K N -0.339 120.112 120.400 0.084 0.000 2.536 127 K HA 0.350 4.669 4.320 -0.002 0.000 0.203 127 K C 1.206 177.838 176.600 0.052 0.000 1.063 127 K CA 0.476 56.808 56.287 0.075 0.000 1.063 127 K CB 1.038 33.606 32.500 0.114 0.000 0.843 127 K HN 0.645 nan 8.250 nan 0.000 0.521 128 G N 0.425 109.247 108.800 0.037 0.000 2.531 128 G HA2 0.098 4.057 3.960 -0.002 0.000 0.281 128 G HA3 0.098 4.057 3.960 -0.002 0.000 0.281 128 G C -0.311 174.611 174.900 0.036 0.000 1.382 128 G CA -0.533 44.586 45.100 0.032 0.000 1.045 128 G HN 0.002 nan 8.290 nan 0.000 0.533 129 D N -0.529 119.893 120.400 0.036 0.000 2.390 129 D HA 0.025 4.664 4.640 -0.002 0.000 0.236 129 D C 0.447 176.786 176.300 0.064 0.000 1.189 129 D CA 0.575 54.599 54.000 0.041 0.000 0.887 129 D CB 1.118 41.937 40.800 0.033 0.000 1.198 129 D HN 0.063 nan 8.370 nan 0.000 0.444 130 I N 1.839 122.447 120.570 0.063 0.000 2.416 130 I HA -0.033 4.136 4.170 -0.002 0.000 0.288 130 I C 1.054 177.225 176.117 0.091 0.000 1.051 130 I CA -0.357 60.997 61.300 0.090 0.000 1.375 130 I CB 0.500 38.542 38.000 0.070 0.000 1.407 130 I HN 0.008 nan 8.210 nan 0.000 0.516 131 E N 6.653 126.933 120.200 0.134 0.000 2.384 131 E HA 0.106 4.455 4.350 -0.002 0.000 0.266 131 E C -0.405 176.214 176.600 0.033 0.000 1.012 131 E CA -0.171 56.268 56.400 0.065 0.000 0.901 131 E CB 0.744 30.454 29.700 0.017 0.000 0.967 131 E HN 0.246 nan 8.360 nan 0.000 0.435 132 K N 1.523 121.926 120.400 0.005 0.000 2.143 132 K HA 0.282 4.601 4.320 -0.002 0.000 0.272 132 K C 0.066 176.653 176.600 -0.021 0.000 1.001 132 K CA -0.513 55.773 56.287 -0.001 0.000 0.915 132 K CB 1.064 33.564 32.500 -0.001 0.000 1.047 132 K HN 0.508 nan 8.250 nan 0.000 0.458 133 C N 0.000 119.290 119.300 -0.017 0.000 2.653 133 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 133 C CA 0.000 59.001 59.018 -0.029 0.000 1.963 133 C CB 0.000 27.729 27.740 -0.019 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568