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_A 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 0.000 174.642 174.600 0.070 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.433 63.200 0.388 0.000 0.593 2 V N 2.356 122.344 119.914 0.123 0.000 2.357 2 V HA -0.240 3.879 4.120 -0.001 0.000 0.257 2 V C 2.447 178.585 176.094 0.074 0.000 1.082 2 V CA 2.658 65.036 62.300 0.131 0.000 1.078 2 V CB -0.662 31.233 31.823 0.119 0.000 0.663 2 V HN 0.612 nan 8.190 nan 0.000 0.455 3 V N -0.827 119.104 119.914 0.027 0.000 2.307 3 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 3 V C 2.376 178.473 176.094 0.004 0.000 1.045 3 V CA 2.119 64.425 62.300 0.010 0.000 1.024 3 V CB -0.578 31.235 31.823 -0.016 0.000 0.651 3 V HN 0.556 nan 8.190 nan 0.000 0.449 4 E N 0.057 120.216 120.200 -0.068 0.000 2.110 4 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 4 E C 1.885 178.529 176.600 0.074 0.000 0.988 4 E CA 1.027 57.406 56.400 -0.036 0.000 0.804 4 E CB -0.515 28.887 29.700 -0.495 0.000 0.745 4 E HN 0.440 nan 8.360 nan 0.000 0.458 5 L N 0.255 121.521 121.223 0.072 0.000 2.046 5 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 5 L C 2.083 178.966 176.870 0.022 0.000 1.077 5 L CA 2.339 57.218 54.840 0.064 0.000 0.747 5 L CB -1.028 41.094 42.059 0.106 0.000 0.896 5 L HN 0.181 nan 8.230 nan 0.000 0.432 6 G N -0.748 108.081 108.800 0.048 0.000 2.418 6 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 6 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 6 G C 1.672 176.607 174.900 0.058 0.000 1.158 6 G CA 0.909 46.041 45.100 0.053 0.000 0.771 6 G HN 0.442 nan 8.290 nan 0.000 0.545 7 K N -0.434 120.016 120.400 0.082 0.000 2.211 7 K HA 0.132 4.452 4.320 -0.001 0.000 0.203 7 K C 2.536 179.211 176.600 0.125 0.000 1.050 7 K CA 0.823 57.178 56.287 0.113 0.000 0.945 7 K CB -0.148 32.443 32.500 0.152 0.000 0.732 7 K HN 0.299 nan 8.250 nan 0.000 0.451 8 M N 0.192 119.840 119.600 0.080 0.000 2.288 8 M HA -0.084 4.396 4.480 -0.001 0.000 0.266 8 M C 1.715 177.996 176.300 -0.033 0.000 1.072 8 M CA 0.917 56.216 55.300 -0.002 0.000 1.132 8 M CB -0.018 32.500 32.600 -0.137 0.000 1.386 8 M HN 0.068 nan 8.290 nan 0.000 0.432 9 I N 0.564 121.107 120.570 -0.045 0.000 2.202 9 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 9 I C 2.317 178.431 176.117 -0.005 0.000 1.091 9 I CA 1.703 62.959 61.300 -0.075 0.000 1.368 9 I CB -1.070 36.880 38.000 -0.083 0.000 1.058 9 I HN 0.290 nan 8.210 nan 0.000 0.410 10 I N 0.390 120.979 120.570 0.031 0.000 2.163 10 I HA -0.344 3.826 4.170 -0.001 0.000 0.243 10 I C 2.664 178.800 176.117 0.032 0.000 1.085 10 I CA 1.415 62.740 61.300 0.042 0.000 1.347 10 I CB -0.354 37.677 38.000 0.053 0.000 1.044 10 I HN 0.314 nan 8.210 nan 0.000 0.408 11 Q N 0.272 120.095 119.800 0.039 0.000 1.990 11 Q HA -0.194 4.146 4.340 -0.001 0.000 0.200 11 Q C 2.291 178.301 176.000 0.017 0.000 0.980 11 Q CA 1.362 57.189 55.803 0.041 0.000 0.832 11 Q CB -0.018 28.767 28.738 0.078 0.000 0.897 11 Q HN 0.367 nan 8.270 nan 0.000 0.427 12 E N -0.357 119.841 120.200 -0.002 0.000 2.106 12 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 12 E C 2.075 178.660 176.600 -0.025 0.000 0.984 12 E CA 1.841 58.227 56.400 -0.023 0.000 0.806 12 E CB -0.111 29.556 29.700 -0.055 0.000 0.750 12 E HN 0.529 nan 8.360 nan 0.000 0.458 13 T N -2.853 111.688 114.554 -0.022 0.000 3.034 13 T HA 0.370 4.719 4.350 -0.001 0.000 0.248 13 T C 1.094 175.789 174.700 -0.008 0.000 1.040 13 T CA 0.629 62.724 62.100 -0.007 0.000 1.107 13 T CB 0.528 69.423 68.868 0.044 0.000 0.932 13 T HN 0.296 nan 8.240 nan 0.000 0.474 17 S N 0.560 116.294 115.700 0.057 0.000 2.586 17 S HA 0.305 4.775 4.470 -0.001 0.000 0.274 17 S C -2.069 172.634 174.600 0.172 0.000 1.281 17 S CA -1.165 57.097 58.200 0.104 0.000 1.035 17 S CB 1.297 64.549 63.200 0.086 0.000 0.962 17 S HN 0.306 nan 8.310 nan 0.000 0.512 18 P HA -0.052 nan 4.420 nan 0.000 0.216 18 P C -0.065 177.422 177.300 0.312 0.000 1.150 18 P CA 1.048 64.320 63.100 0.286 0.000 0.843 18 P CB 0.045 31.872 31.700 0.211 0.000 0.787 19 F N 0.874 120.900 119.950 0.126 0.000 2.426 19 F HA 0.439 4.965 4.527 -0.001 0.000 0.348 19 F C -2.190 173.660 175.800 0.084 0.000 1.124 19 F CA -3.017 55.046 58.000 0.105 0.000 1.008 19 F CB 1.574 40.623 39.000 0.081 0.000 1.139 19 F HN -0.144 nan 8.300 nan 0.000 0.452 20 P HA 0.147 nan 4.420 nan 0.000 0.280 20 P C 0.471 177.714 177.300 -0.096 0.000 1.431 20 P CA 0.209 62.963 63.100 -0.577 0.000 1.058 20 P CB 0.678 31.797 31.700 -0.969 0.000 1.521 21 S N -0.610 115.051 115.700 -0.064 0.000 2.399 21 S HA -0.090 4.380 4.470 -0.001 0.000 0.231 21 S C 0.916 175.427 174.600 -0.148 0.000 1.022 21 S CA 1.303 59.441 58.200 -0.104 0.000 0.983 21 S CB -0.568 62.454 63.200 -0.298 0.000 0.803 21 S HN 0.352 nan 8.310 nan 0.000 0.480 22 Y N -0.533 119.904 120.300 0.228 0.000 2.437 22 Y HA 0.085 4.635 4.550 -0.001 0.000 0.266 22 Y C 2.392 178.444 175.900 0.253 0.000 1.077 22 Y CA 0.286 58.533 58.100 0.245 0.000 1.235 22 Y CB -0.213 38.318 38.460 0.118 0.000 1.303 22 Y HN 0.233 nan 8.280 nan 0.000 0.536 23 T N -1.741 113.041 114.554 0.380 0.000 2.996 23 T HA -0.149 4.201 4.350 -0.001 0.000 0.271 23 T C 1.273 176.152 174.700 0.298 0.000 1.126 23 T CA 1.414 63.708 62.100 0.324 0.000 1.103 23 T CB -0.368 68.711 68.868 0.352 0.000 0.870 23 T HN 0.293 nan 8.240 nan 0.000 0.528 24 S N -1.406 114.488 115.700 0.322 0.000 3.031 24 S HA 0.276 4.745 4.470 -0.001 0.000 0.253 24 S C -0.365 174.450 174.600 0.358 0.000 0.996 24 S CA -1.021 57.362 58.200 0.304 0.000 1.098 24 S CB -0.716 62.633 63.200 0.248 0.000 1.042 24 S HN 0.461 nan 8.310 nan 0.000 0.593 25 Y N 3.405 123.846 120.300 0.235 0.000 2.496 25 Y HA 0.442 4.992 4.550 -0.001 0.000 0.334 25 Y C 1.294 177.244 175.900 0.083 0.000 1.080 25 Y CA 1.427 59.634 58.100 0.178 0.000 1.355 25 Y CB -0.035 38.551 38.460 0.210 0.000 1.193 25 Y HN 0.690 nan 8.280 nan 0.000 0.523 26 G N 3.383 111.977 108.800 -0.343 0.000 2.591 26 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.278 26 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.278 26 G C 0.812 175.381 174.900 -0.550 0.000 1.293 26 G CA -0.057 44.696 45.100 -0.578 0.000 0.930 26 G HN 0.893 nan 8.290 nan 0.000 0.562 27 C N -1.050 118.027 119.300 -0.371 0.000 2.514 27 C HA 0.387 4.846 4.460 -0.001 0.000 0.271 27 C C 2.168 176.879 174.990 -0.465 0.000 1.399 27 C CA 1.301 60.103 59.018 -0.360 0.000 1.765 27 C CB -1.351 26.190 27.740 -0.331 0.000 1.893 27 C HN 0.451 nan 8.230 nan 0.000 0.531 28 F N -0.678 119.272 119.950 0.001 0.000 2.711 28 F HA 0.234 4.760 4.527 -0.001 0.000 0.296 28 F C 1.438 177.297 175.800 0.097 0.000 1.096 28 F CA -0.618 57.412 58.000 0.049 0.000 1.280 28 F CB -0.651 38.366 39.000 0.028 0.000 1.060 28 F HN -0.007 nan 8.300 nan 0.000 0.608 29 C N 1.634 121.115 119.300 0.302 0.000 2.648 29 C HA 0.445 4.905 4.460 -0.001 0.000 0.419 29 C C 1.829 176.960 174.990 0.236 0.000 1.352 29 C CA 0.470 59.653 59.018 0.275 0.000 1.816 29 C CB -0.327 27.644 27.740 0.384 0.000 2.598 29 C HN 0.944 nan 8.230 nan 0.000 0.598 30 G N 2.088 111.007 108.800 0.199 0.000 2.284 30 G HA2 0.203 4.163 3.960 -0.001 0.000 0.261 30 G HA3 0.203 4.163 3.960 -0.001 0.000 0.261 30 G C 0.482 175.470 174.900 0.147 0.000 0.997 30 G CA 0.228 45.436 45.100 0.180 0.000 0.621 30 G HN 2.288 nan 8.290 nan 0.000 0.534 31 G N -2.229 106.650 108.800 0.131 0.000 2.353 31 G HA2 0.670 4.629 3.960 -0.001 0.000 0.308 31 G HA3 0.670 4.629 3.960 -0.001 0.000 0.308 31 G C 0.369 175.267 174.900 -0.003 0.000 1.418 31 G CA 1.291 46.441 45.100 0.083 0.000 0.966 31 G HN 2.551 nan 8.290 nan 0.000 0.638 32 G N -1.006 107.754 108.800 -0.067 0.000 2.592 32 G HA2 0.466 4.425 3.960 -0.001 0.000 0.685 32 G HA3 0.466 4.425 3.960 -0.001 0.000 0.685 32 G C -0.139 174.554 174.900 -0.344 0.000 1.278 32 G CA 0.548 45.495 45.100 -0.255 0.000 0.822 32 G HN 1.192 nan 8.290 nan 0.000 0.652 33 E N -0.107 119.912 120.200 -0.302 0.000 2.571 33 E HA 0.134 4.483 4.350 -0.001 0.000 0.222 33 E C 0.806 177.368 176.600 -0.065 0.000 0.904 33 E CA -0.244 56.108 56.400 -0.079 0.000 1.157 33 E CB 1.172 30.888 29.700 0.028 0.000 1.158 33 E HN 0.459 nan 8.360 nan 0.000 0.540 34 R N 1.336 121.687 120.500 -0.248 0.000 2.338 34 R HA 0.484 4.823 4.340 -0.001 0.000 0.317 34 R C 0.142 176.381 176.300 -0.102 0.000 0.968 34 R CA -0.326 55.723 56.100 -0.085 0.000 0.849 34 R CB 1.771 32.041 30.300 -0.050 0.000 1.128 34 R HN 0.020 nan 8.270 nan 0.000 0.448 35 G N 3.069 111.960 108.800 0.152 0.000 2.849 35 G HA2 0.406 4.366 3.960 -0.001 0.000 0.174 35 G HA3 0.406 4.366 3.960 -0.001 0.000 0.174 35 G C -2.363 172.560 174.900 0.037 0.000 1.370 35 G CA -0.896 44.323 45.100 0.197 0.000 1.040 35 G HN 0.350 nan 8.290 nan 0.000 0.582 36 P HA 0.239 nan 4.420 nan 0.000 0.274 36 P C -2.632 174.664 177.300 -0.006 0.000 1.231 36 P CA -1.021 62.077 63.100 -0.004 0.000 0.790 36 P CB 0.850 32.505 31.700 -0.076 0.000 0.951 37 P HA 0.095 nan 4.420 nan 0.000 0.271 37 P C 1.292 178.511 177.300 -0.135 0.000 1.216 37 P CA 0.026 63.136 63.100 0.016 0.000 0.771 37 P CB 0.897 32.536 31.700 -0.101 0.000 0.864 38 L N 1.193 122.278 121.223 -0.231 0.000 2.017 38 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 38 L C 1.092 177.854 176.870 -0.181 0.000 1.073 38 L CA 1.724 56.319 54.840 -0.408 0.000 0.745 38 L CB -0.760 40.814 42.059 -0.808 0.000 0.894 38 L HN 0.506 nan 8.230 nan 0.000 0.432 39 D N -3.430 116.957 120.400 -0.021 0.000 2.946 39 D HA 0.272 4.911 4.640 -0.001 0.000 0.337 39 D C 0.538 176.880 176.300 0.070 0.000 1.332 39 D CA 0.029 54.072 54.000 0.072 0.000 0.935 39 D CB 0.716 41.644 40.800 0.214 0.000 1.440 39 D HN -0.158 nan 8.370 nan 0.000 0.540 40 A N -0.212 122.654 122.820 0.076 0.000 1.883 40 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 40 A C 2.012 179.626 177.584 0.049 0.000 1.186 40 A CA 2.772 54.834 52.037 0.042 0.000 0.624 40 A CB -1.499 17.526 19.000 0.041 0.000 0.822 40 A HN 0.589 nan 8.150 nan 0.000 0.444 41 T N -0.196 114.415 114.554 0.095 0.000 2.684 41 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 41 T C 1.776 176.522 174.700 0.075 0.000 1.036 41 T CA 1.760 63.889 62.100 0.049 0.000 1.148 41 T CB -0.454 68.378 68.868 -0.060 0.000 0.863 41 T HN 0.555 nan 8.240 nan 0.000 0.436 42 D N 0.638 121.163 120.400 0.209 0.000 2.104 42 D HA -0.069 4.571 4.640 -0.001 0.000 0.194 42 D C 2.365 178.696 176.300 0.052 0.000 0.994 42 D CA 1.089 55.221 54.000 0.221 0.000 0.830 42 D CB -0.220 40.702 40.800 0.204 0.000 0.959 42 D HN 0.202 nan 8.370 nan 0.000 0.452 43 R N -0.579 119.908 120.500 -0.022 0.000 2.170 43 R HA -0.129 4.211 4.340 -0.001 0.000 0.242 43 R C 2.471 178.709 176.300 -0.104 0.000 1.145 43 R CA 1.128 57.157 56.100 -0.118 0.000 0.984 43 R CB -0.305 29.940 30.300 -0.092 0.000 0.869 43 R HN 0.324 nan 8.270 nan 0.000 0.455 44 C N -1.008 118.258 119.300 -0.056 0.000 2.453 44 C HA -0.124 4.336 4.460 -0.001 0.000 0.277 44 C C 2.813 177.769 174.990 -0.057 0.000 1.262 44 C CA 0.193 59.171 59.018 -0.067 0.000 1.718 44 C CB -0.838 26.851 27.740 -0.085 0.000 2.031 44 C HN 0.632 nan 8.230 nan 0.000 0.480 45 C N 0.252 119.538 119.300 -0.023 0.000 2.429 45 C HA -0.100 4.360 4.460 -0.001 0.000 0.277 45 C C 2.580 177.596 174.990 0.043 0.000 1.262 45 C CA 0.996 60.042 59.018 0.046 0.000 1.733 45 C CB -1.588 26.238 27.740 0.145 0.000 2.010 45 C HN 0.657 nan 8.230 nan 0.000 0.483 46 L N 2.301 123.443 121.223 -0.136 0.000 2.012 46 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 46 L C 2.577 179.342 176.870 -0.176 0.000 1.073 46 L CA 2.476 57.085 54.840 -0.384 0.000 0.748 46 L CB -1.136 40.405 42.059 -0.864 0.000 0.891 46 L HN 0.264 nan 8.230 nan 0.000 0.431 47 A N -1.499 121.241 122.820 -0.133 0.000 1.940 47 A HA -0.310 4.009 4.320 -0.001 0.000 0.219 47 A C 2.284 179.849 177.584 -0.033 0.000 1.176 47 A CA 1.867 53.857 52.037 -0.078 0.000 0.631 47 A CB -1.054 17.908 19.000 -0.064 0.000 0.814 47 A HN 0.760 nan 8.150 nan 0.000 0.446 48 H N -0.242 118.747 119.070 -0.136 0.000 2.326 48 H HA -0.071 4.485 4.556 -0.001 0.000 0.301 48 H C 2.455 177.655 175.328 -0.212 0.000 1.081 48 H CA 1.959 57.887 56.048 -0.200 0.000 1.334 48 H CB -0.326 29.281 29.762 -0.258 0.000 1.385 48 H HN 0.400 nan 8.280 nan 0.000 0.504 49 S N -0.953 114.664 115.700 -0.138 0.000 2.359 49 S HA -0.205 4.264 4.470 -0.001 0.000 0.224 49 S C 2.444 177.019 174.600 -0.042 0.000 1.035 49 S CA 1.513 59.658 58.200 -0.092 0.000 1.018 49 S CB -0.962 62.302 63.200 0.107 0.000 0.876 49 S HN 0.659 nan 8.310 nan 0.000 0.448 50 C N 0.428 119.707 119.300 -0.036 0.000 2.425 50 C HA -0.032 4.428 4.460 -0.001 0.000 0.277 50 C C 3.009 177.993 174.990 -0.010 0.000 1.280 50 C CA 0.514 59.522 59.018 -0.016 0.000 1.744 50 C CB -1.814 25.905 27.740 -0.035 0.000 1.989 50 C HN 0.830 nan 8.230 nan 0.000 0.491 51 C N -0.383 118.894 119.300 -0.039 0.000 2.429 51 C HA -0.117 4.342 4.460 -0.001 0.000 0.277 51 C C 2.611 177.648 174.990 0.078 0.000 1.262 51 C CA 0.889 59.904 59.018 -0.004 0.000 1.733 51 C CB -1.463 26.263 27.740 -0.024 0.000 2.010 51 C HN 0.654 nan 8.230 nan 0.000 0.483 52 Y N 1.236 121.420 120.300 -0.193 0.000 2.274 52 Y HA -0.093 4.457 4.550 -0.001 0.000 0.290 52 Y C 2.247 178.099 175.900 -0.081 0.000 1.145 52 Y CA 1.598 59.601 58.100 -0.162 0.000 1.203 52 Y CB -0.879 37.455 38.460 -0.211 0.000 0.984 52 Y HN 0.416 nan 8.280 nan 0.000 0.533 53 D N -1.137 119.321 120.400 0.096 0.000 2.264 53 D HA -0.096 4.544 4.640 -0.001 0.000 0.208 53 D C 1.812 178.125 176.300 0.022 0.000 0.966 53 D CA 1.552 55.581 54.000 0.048 0.000 0.864 53 D CB -0.427 40.398 40.800 0.041 0.000 0.933 53 D HN 0.397 nan 8.370 nan 0.000 0.499 54 T N -1.616 112.949 114.554 0.019 0.000 3.317 54 T HA 0.155 4.505 4.350 -0.001 0.000 0.250 54 T C 0.992 175.688 174.700 -0.007 0.000 1.106 54 T CA -0.059 62.044 62.100 0.004 0.000 0.986 54 T CB -0.452 68.418 68.868 0.003 0.000 1.010 54 T HN 0.066 nan 8.240 nan 0.000 0.560 55 L N 1.138 122.351 121.223 -0.017 0.000 3.193 55 L HA 0.373 4.712 4.340 -0.001 0.000 0.305 55 L C -2.353 174.490 176.870 -0.046 0.000 1.299 55 L CA -2.057 52.758 54.840 -0.042 0.000 0.904 55 L CB 0.372 42.383 42.059 -0.080 0.000 1.331 55 L HN 0.063 nan 8.230 nan 0.000 0.588 68 P HA -0.239 nan 4.420 nan 0.000 0.217 68 P C 1.128 178.252 177.300 -0.294 0.000 1.158 68 P CA 1.534 64.333 63.100 -0.501 0.000 0.887 68 P CB 0.117 31.030 31.700 -1.312 0.000 0.792 69 K N -0.768 119.520 120.400 -0.187 0.000 2.147 69 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 69 K C 2.051 178.677 176.600 0.043 0.000 1.049 69 K CA 2.033 58.343 56.287 0.039 0.000 0.936 69 K CB -0.453 32.099 32.500 0.087 0.000 0.722 69 K HN 0.389 nan 8.250 nan 0.000 0.446 70 T N -2.899 111.659 114.554 0.006 0.000 2.959 70 T HA 0.014 4.363 4.350 -0.001 0.000 0.254 70 T C 0.310 175.020 174.700 0.016 0.000 1.003 70 T CA -0.409 61.700 62.100 0.015 0.000 0.950 70 T CB 0.134 69.008 68.868 0.010 0.000 1.090 70 T HN -0.126 nan 8.240 nan 0.000 0.503 71 D N 3.211 123.623 120.400 0.020 0.000 2.346 71 D HA 0.121 4.760 4.640 -0.001 0.000 0.260 71 D C 0.067 176.415 176.300 0.079 0.000 1.252 71 D CA -0.306 53.720 54.000 0.044 0.000 0.895 71 D CB 0.589 41.415 40.800 0.042 0.000 1.097 71 D HN 0.158 nan 8.370 nan 0.000 0.489 72 R N 3.528 124.052 120.500 0.039 0.000 2.438 72 R HA 0.290 4.630 4.340 -0.001 0.000 0.287 72 R C -0.168 176.169 176.300 0.062 0.000 1.077 72 R CA -0.327 55.763 56.100 -0.016 0.000 1.034 72 R CB -0.074 30.207 30.300 -0.032 0.000 0.993 72 R HN 0.522 nan 8.270 nan 0.000 0.459 73 Y N -1.594 118.746 120.300 0.067 0.000 2.705 73 Y HA 0.665 5.214 4.550 -0.001 0.000 0.332 73 Y C -0.780 175.181 175.900 0.102 0.000 1.157 73 Y CA -1.488 56.658 58.100 0.076 0.000 1.091 73 Y CB 1.377 39.887 38.460 0.082 0.000 1.301 73 Y HN 0.318 nan 8.280 nan 0.000 0.488 74 K N 0.564 121.198 120.400 0.390 0.000 2.281 74 K HA 0.627 4.947 4.320 -0.001 0.000 0.242 74 K C -1.861 174.995 176.600 0.428 0.000 0.971 74 K CA -0.923 55.511 56.287 0.245 0.000 0.834 74 K CB 2.508 35.071 32.500 0.104 0.000 1.181 74 K HN 0.840 nan 8.250 nan 0.000 0.435 75 Y N -1.809 118.595 120.300 0.173 0.000 2.677 75 Y HA 0.544 5.093 4.550 -0.001 0.000 0.334 75 Y C -1.721 174.227 175.900 0.081 0.000 1.196 75 Y CA -1.381 56.804 58.100 0.142 0.000 1.059 75 Y CB 1.149 39.730 38.460 0.203 0.000 1.315 75 Y HN 0.265 nan 8.280 nan 0.000 0.455 76 K N 1.315 121.847 120.400 0.220 0.000 2.433 76 K HA 0.592 4.912 4.320 -0.001 0.000 0.252 76 K C -1.401 175.317 176.600 0.197 0.000 1.015 76 K CA -1.124 55.217 56.287 0.089 0.000 0.860 76 K CB 2.483 35.015 32.500 0.054 0.000 1.359 76 K HN 0.865 nan 8.250 nan 0.000 0.452 77 R N 1.283 121.851 120.500 0.113 0.000 2.360 77 R HA 0.319 4.658 4.340 -0.001 0.000 0.318 77 R C -0.759 175.579 176.300 0.064 0.000 0.950 77 R CA -0.422 55.747 56.100 0.114 0.000 0.837 77 R CB 1.429 31.794 30.300 0.108 0.000 1.165 77 R HN 0.551 nan 8.270 nan 0.000 0.458 78 E N 2.234 122.469 120.200 0.057 0.000 2.216 78 E HA 0.184 4.533 4.350 -0.001 0.000 0.260 78 E C -0.818 175.800 176.600 0.029 0.000 0.880 78 E CA -0.855 55.568 56.400 0.037 0.000 0.765 78 E CB 1.354 31.075 29.700 0.034 0.000 1.174 78 E HN 0.425 nan 8.360 nan 0.000 0.417 79 N N 2.327 121.041 118.700 0.023 0.000 2.727 79 N HA -0.226 4.514 4.740 -0.001 0.000 0.249 79 N C 0.613 176.134 175.510 0.018 0.000 1.048 79 N CA 1.391 54.452 53.050 0.017 0.000 0.714 79 N CB -1.207 37.288 38.487 0.014 0.000 0.959 79 N HN 0.991 nan 8.380 nan 0.000 0.544 80 G N -1.366 107.448 108.800 0.023 0.000 2.184 80 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.264 80 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.264 80 G C -0.124 174.790 174.900 0.023 0.000 0.975 80 G CA 0.693 45.806 45.100 0.021 0.000 0.642 80 G HN 0.756 nan 8.290 nan 0.000 0.536 81 E N -0.261 119.956 120.200 0.029 0.000 2.227 81 E HA 0.643 4.992 4.350 -0.001 0.000 0.268 81 E C 0.204 176.833 176.600 0.049 0.000 0.907 81 E CA -1.205 55.211 56.400 0.027 0.000 0.786 81 E CB 1.042 30.752 29.700 0.016 0.000 1.191 81 E HN 0.232 nan 8.360 nan 0.000 0.411 82 I N 3.969 124.559 120.570 0.034 0.000 2.441 82 I HA 0.153 4.323 4.170 -0.001 0.000 0.287 82 I C -0.267 175.882 176.117 0.053 0.000 1.049 82 I CA -0.410 60.922 61.300 0.053 0.000 1.381 82 I CB 0.635 38.596 38.000 -0.066 0.000 1.409 82 I HN 0.411 nan 8.210 nan 0.000 0.523 83 I N 6.152 126.793 120.570 0.119 0.000 2.448 83 I HA 0.212 4.382 4.170 -0.001 0.000 0.281 83 I C 0.186 176.377 176.117 0.124 0.000 1.027 83 I CA -0.413 60.941 61.300 0.089 0.000 1.111 83 I CB 1.007 39.056 38.000 0.081 0.000 1.236 83 I HN 0.587 nan 8.210 nan 0.000 0.452 84 C N 4.991 124.325 119.300 0.057 0.000 2.705 84 C HA 0.210 4.669 4.460 -0.001 0.000 0.382 84 C C 1.290 176.312 174.990 0.053 0.000 1.322 84 C CA -0.353 58.688 59.018 0.040 0.000 2.290 84 C CB 0.093 27.785 27.740 -0.081 0.000 2.650 84 C HN 0.852 nan 8.230 nan 0.000 0.695 85 E N 0.926 121.162 120.200 0.059 0.000 2.330 85 E HA 0.331 4.681 4.350 -0.001 0.000 0.256 85 E C -0.476 176.133 176.600 0.016 0.000 1.146 85 E CA -0.483 55.954 56.400 0.061 0.000 0.945 85 E CB 0.493 30.259 29.700 0.111 0.000 1.182 85 E HN 0.607 nan 8.360 nan 0.000 0.480 86 N N -1.312 117.402 118.700 0.022 0.000 2.036 86 N HA -0.013 4.726 4.740 -0.001 0.000 0.228 86 N C 0.750 176.268 175.510 0.013 0.000 1.368 86 N CA 0.601 53.656 53.050 0.007 0.000 0.846 86 N CB 0.887 39.377 38.487 0.004 0.000 1.145 86 N HN 0.541 nan 8.380 nan 0.000 0.502 87 S N -0.346 115.370 115.700 0.026 0.000 2.409 87 S HA -0.205 4.264 4.470 -0.001 0.000 0.237 87 S C 0.982 175.592 174.600 0.017 0.000 1.060 87 S CA 1.749 59.964 58.200 0.024 0.000 1.052 87 S CB -0.654 62.567 63.200 0.035 0.000 0.871 87 S HN 0.401 nan 8.310 nan 0.000 0.465 88 T N -2.224 112.339 114.554 0.015 0.000 2.864 88 T HA 0.628 4.977 4.350 -0.001 0.000 0.299 88 T C -0.263 174.434 174.700 -0.005 0.000 1.166 88 T CA -0.171 61.933 62.100 0.007 0.000 1.007 88 T CB 1.481 70.355 68.868 0.011 0.000 1.219 88 T HN 0.233 nan 8.240 nan 0.000 0.506 92 K N 1.705 122.093 120.400 -0.020 0.000 2.063 92 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 92 K C 1.789 178.296 176.600 -0.155 0.000 1.048 92 K CA 2.087 58.361 56.287 -0.022 0.000 0.928 92 K CB -0.132 32.402 32.500 0.057 0.000 0.713 92 K HN 0.396 nan 8.250 nan 0.000 0.442 93 K N 1.632 121.969 120.400 -0.105 0.000 2.001 93 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 93 K C 1.956 178.469 176.600 -0.145 0.000 1.048 93 K CA 1.507 57.720 56.287 -0.124 0.000 0.932 93 K CB -0.094 32.368 32.500 -0.063 0.000 0.715 93 K HN -0.031 nan 8.250 nan 0.000 0.437 94 R N 0.083 120.523 120.500 -0.101 0.000 2.081 94 R HA 0.030 4.369 4.340 -0.001 0.000 0.235 94 R C 2.427 178.677 176.300 -0.084 0.000 1.131 94 R CA 1.792 57.846 56.100 -0.077 0.000 0.960 94 R CB -0.488 29.781 30.300 -0.051 0.000 0.856 94 R HN 0.234 nan 8.270 nan 0.000 0.436 95 I N -0.184 120.315 120.570 -0.117 0.000 2.127 95 I HA -0.395 3.774 4.170 -0.001 0.000 0.241 95 I C 2.654 178.697 176.117 -0.124 0.000 1.075 95 I CA 1.152 62.403 61.300 -0.082 0.000 1.334 95 I CB -0.415 37.544 38.000 -0.068 0.000 1.040 95 I HN 0.345 nan 8.210 nan 0.000 0.405 96 C N 1.132 120.121 119.300 -0.519 0.000 2.401 96 C HA -0.178 4.282 4.460 -0.001 0.000 0.276 96 C C 2.830 177.667 174.990 -0.255 0.000 1.233 96 C CA 1.242 59.812 59.018 -0.747 0.000 1.753 96 C CB -1.022 26.095 27.740 -1.038 0.000 2.029 96 C HN 0.446 nan 8.230 nan 0.000 0.478 97 E N -0.218 119.884 120.200 -0.163 0.000 2.106 97 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 97 E C 2.268 178.863 176.600 -0.009 0.000 0.984 97 E CA 1.395 57.748 56.400 -0.077 0.000 0.806 97 E CB -0.669 28.996 29.700 -0.059 0.000 0.750 97 E HN 0.762 nan 8.360 nan 0.000 0.458 98 C N 1.243 120.576 119.300 0.056 0.000 2.432 98 C HA -0.127 4.333 4.460 -0.001 0.000 0.277 98 C C 2.254 177.376 174.990 0.220 0.000 1.249 98 C CA 0.687 59.800 59.018 0.159 0.000 1.725 98 C CB -0.762 27.139 27.740 0.268 0.000 2.028 98 C HN 0.404 nan 8.230 nan 0.000 0.477 99 D N 0.690 121.231 120.400 0.236 0.000 2.097 99 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 99 D C 2.091 178.358 176.300 -0.054 0.000 0.989 99 D CA 1.231 55.306 54.000 0.125 0.000 0.827 99 D CB -0.556 40.375 40.800 0.218 0.000 0.966 99 D HN 0.559 nan 8.370 nan 0.000 0.456 100 K N 0.830 121.187 120.400 -0.073 0.000 2.044 100 K HA -0.163 4.156 4.320 -0.001 0.000 0.210 100 K C 2.003 178.546 176.600 -0.096 0.000 1.049 100 K CA 1.641 57.856 56.287 -0.119 0.000 0.927 100 K CB -0.137 32.294 32.500 -0.115 0.000 0.713 100 K HN 0.048 nan 8.250 nan 0.000 0.443 101 A N 0.718 123.501 122.820 -0.061 0.000 1.933 101 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 101 A C 2.247 179.779 177.584 -0.087 0.000 1.175 101 A CA 1.610 53.613 52.037 -0.056 0.000 0.628 101 A CB -0.637 18.349 19.000 -0.024 0.000 0.814 101 A HN 0.277 nan 8.150 nan 0.000 0.444 102 V N -0.481 119.357 119.914 -0.128 0.000 2.407 102 V HA -0.055 4.065 4.120 -0.001 0.000 0.245 102 V C 2.787 178.733 176.094 -0.246 0.000 1.041 102 V CA 1.945 64.111 62.300 -0.223 0.000 1.040 102 V CB -0.614 30.926 31.823 -0.472 0.000 0.671 102 V HN 0.591 nan 8.190 nan 0.000 0.455 103 A N -0.332 122.348 122.820 -0.233 0.000 1.865 103 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 103 A C 2.341 179.830 177.584 -0.159 0.000 1.191 103 A CA 2.443 54.353 52.037 -0.212 0.000 0.623 103 A CB -0.949 17.947 19.000 -0.172 0.000 0.826 103 A HN 0.420 nan 8.150 nan 0.000 0.444 104 V N -1.201 118.640 119.914 -0.120 0.000 2.343 104 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 104 V C 2.674 178.718 176.094 -0.083 0.000 1.051 104 V CA 1.895 64.144 62.300 -0.085 0.000 1.036 104 V CB -1.084 30.699 31.823 -0.066 0.000 0.654 104 V HN 0.795 nan 8.190 nan 0.000 0.451 105 C N -0.231 119.011 119.300 -0.097 0.000 2.413 105 C HA -0.163 4.296 4.460 -0.001 0.000 0.276 105 C C 2.655 177.591 174.990 -0.090 0.000 1.236 105 C CA 1.267 60.234 59.018 -0.085 0.000 1.735 105 C CB -1.111 26.574 27.740 -0.091 0.000 2.031 105 C HN 0.563 nan 8.230 nan 0.000 0.474 106 L N 0.306 121.440 121.223 -0.148 0.000 2.042 106 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 106 L C 2.922 179.754 176.870 -0.065 0.000 1.076 106 L CA 2.048 56.792 54.840 -0.159 0.000 0.749 106 L CB -0.858 40.963 42.059 -0.397 0.000 0.893 106 L HN 0.421 nan 8.230 nan 0.000 0.432 107 R N 1.027 121.483 120.500 -0.074 0.000 2.080 107 R HA -0.236 4.103 4.340 -0.001 0.000 0.236 107 R C 2.401 178.691 176.300 -0.017 0.000 1.137 107 R CA 1.987 58.064 56.100 -0.038 0.000 0.943 107 R CB -0.252 30.022 30.300 -0.044 0.000 0.846 107 R HN 0.222 nan 8.270 nan 0.000 0.431 108 K N -0.063 120.323 120.400 -0.024 0.000 2.286 108 K HA -0.142 4.177 4.320 -0.001 0.000 0.203 108 K C 0.403 177.005 176.600 0.004 0.000 1.045 108 K CA 1.671 57.950 56.287 -0.012 0.000 0.935 108 K CB -0.029 32.459 32.500 -0.020 0.000 0.737 108 K HN 0.278 nan 8.250 nan 0.000 0.460 109 N N 0.789 119.498 118.700 0.015 0.000 2.234 109 N HA 0.071 4.811 4.740 -0.001 0.000 0.227 109 N C 0.986 176.544 175.510 0.080 0.000 1.151 109 N CA -0.036 53.040 53.050 0.043 0.000 0.865 109 N CB 0.482 38.995 38.487 0.043 0.000 1.066 109 N HN 0.192 nan 8.380 nan 0.000 0.515 110 L N 1.257 122.518 121.223 0.063 0.000 2.261 110 L HA -0.168 4.171 4.340 -0.001 0.000 0.216 110 L C 2.034 178.955 176.870 0.086 0.000 1.114 110 L CA 0.862 55.745 54.840 0.071 0.000 0.777 110 L CB -0.300 41.763 42.059 0.008 0.000 0.910 110 L HN 0.243 nan 8.230 nan 0.000 0.440 111 N N -0.514 118.224 118.700 0.064 0.000 2.573 111 N HA -0.140 4.599 4.740 -0.001 0.000 0.187 111 N C 1.106 176.659 175.510 0.072 0.000 1.107 111 N CA 1.566 54.650 53.050 0.056 0.000 0.918 111 N CB -0.405 38.103 38.487 0.036 0.000 0.966 111 N HN 0.392 nan 8.380 nan 0.000 0.448 112 T N -5.273 109.343 114.554 0.103 0.000 3.275 112 T HA 0.108 4.458 4.350 -0.001 0.000 0.298 112 T C -0.219 174.570 174.700 0.149 0.000 0.988 112 T CA -0.790 61.372 62.100 0.103 0.000 0.936 112 T CB -1.097 67.824 68.868 0.089 0.000 1.159 112 T HN 0.141 nan 8.240 nan 0.000 0.519 113 Y N 3.245 123.576 120.300 0.052 0.000 2.632 113 Y HA 0.398 4.948 4.550 -0.001 0.000 0.329 113 Y C 0.043 175.984 175.900 0.068 0.000 1.174 113 Y CA -0.278 57.871 58.100 0.082 0.000 1.469 113 Y CB 0.338 38.800 38.460 0.003 0.000 1.242 113 Y HN 0.212 nan 8.280 nan 0.000 0.540 114 N N 5.660 124.165 118.700 -0.324 0.000 2.443 114 N HA 0.102 4.841 4.740 -0.001 0.000 0.269 114 N C 0.466 175.601 175.510 -0.625 0.000 0.985 114 N CA -0.453 52.301 53.050 -0.494 0.000 0.921 114 N CB 1.607 39.541 38.487 -0.921 0.000 1.195 114 N HN 0.763 nan 8.380 nan 0.000 0.492 115 K N 3.321 123.512 120.400 -0.348 0.000 2.147 115 K HA -0.017 4.303 4.320 -0.001 0.000 0.205 115 K C 1.113 177.471 176.600 -0.403 0.000 1.049 115 K CA 1.579 57.752 56.287 -0.191 0.000 0.936 115 K CB 0.191 32.724 32.500 0.053 0.000 0.722 115 K HN 0.478 nan 8.250 nan 0.000 0.446 116 K N -0.721 119.337 120.400 -0.570 0.000 2.280 116 K HA -0.129 4.190 4.320 -0.001 0.000 0.202 116 K C 1.286 177.461 176.600 -0.708 0.000 1.047 116 K CA 0.943 56.679 56.287 -0.919 0.000 0.942 116 K CB -0.116 32.071 32.500 -0.522 0.000 0.739 116 K HN 0.201 nan 8.250 nan 0.000 0.457 117 Y N 0.690 120.628 120.300 -0.603 0.000 2.616 117 Y HA -0.053 4.496 4.550 -0.001 0.000 0.296 117 Y C 2.113 177.722 175.900 -0.485 0.000 1.154 117 Y CA 0.366 58.123 58.100 -0.570 0.000 1.325 117 Y CB -0.674 37.229 38.460 -0.929 0.000 1.007 117 Y HN -0.028 nan 8.280 nan 0.000 0.542 118 T N -0.582 113.798 114.554 -0.289 0.000 3.023 118 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 118 T C 0.079 174.859 174.700 0.132 0.000 1.093 118 T CA 0.958 63.056 62.100 -0.003 0.000 1.129 118 T CB -0.319 68.613 68.868 0.107 0.000 0.899 118 T HN 0.520 nan 8.240 nan 0.000 0.491 119 Y N -0.212 120.094 120.300 0.010 0.000 2.624 119 Y HA 0.504 5.053 4.550 -0.000 0.000 0.302 119 Y C -0.271 175.507 175.900 -0.204 0.000 0.939 119 Y CA -2.674 55.354 58.100 -0.120 0.000 1.116 119 Y CB -1.306 37.087 38.460 -0.113 0.000 1.173 119 Y HN 0.100 nan 8.280 nan 0.000 0.631 120 Y N -0.628 119.533 120.300 -0.233 0.000 2.511 120 Y HA 0.626 5.176 4.550 -0.001 0.000 0.347 120 Y C -2.434 173.149 175.900 -0.527 0.000 1.257 120 Y CA -3.649 54.213 58.100 -0.397 0.000 1.469 120 Y CB -0.248 38.115 38.460 -0.160 0.000 1.353 120 Y HN 0.074 nan 8.280 nan 0.000 0.617 121 P HA -0.019 nan 4.420 nan 0.000 0.264 121 P C -0.295 176.448 177.300 -0.928 0.000 1.183 121 P CA 0.187 62.570 63.100 -1.196 0.000 0.763 121 P CB 0.502 30.956 31.700 -2.075 0.000 0.807 125 W N 1.651 122.996 121.300 0.075 0.000 3.139 125 W HA 0.419 5.079 4.660 -0.000 0.000 0.260 125 W C 0.337 176.887 176.519 0.052 0.000 1.312 125 W CA -0.215 57.194 57.345 0.107 0.000 1.606 125 W CB 0.280 29.775 29.460 0.058 0.000 1.118 125 W HN 0.161 nan 8.180 nan 0.000 0.675 126 C N 0.258 119.708 119.300 0.250 0.000 3.206 126 C HA 0.274 4.733 4.460 -0.001 0.000 0.206 126 C C 0.755 175.777 174.990 0.053 0.000 1.836 126 C CA -0.769 58.293 59.018 0.073 0.000 1.382 126 C CB -1.015 26.731 27.740 0.010 0.000 2.405 126 C HN 0.049 nan 8.230 nan 0.000 0.516 127 K N 0.816 121.265 120.400 0.083 0.000 2.832 127 K HA 0.332 4.651 4.320 -0.001 0.000 0.211 127 K C 1.010 177.638 176.600 0.047 0.000 1.112 127 K CA -0.117 56.210 56.287 0.066 0.000 1.108 127 K CB 1.114 33.672 32.500 0.097 0.000 0.899 127 K HN 0.588 nan 8.250 nan 0.000 0.464 128 G N 0.292 109.111 108.800 0.032 0.000 2.543 128 G HA2 0.100 4.059 3.960 -0.001 0.000 0.267 128 G HA3 0.100 4.059 3.960 -0.001 0.000 0.267 128 G C -0.364 174.555 174.900 0.033 0.000 1.406 128 G CA -0.553 44.563 45.100 0.027 0.000 1.048 128 G HN 0.057 nan 8.290 nan 0.000 0.548 129 D N -0.387 120.033 120.400 0.033 0.000 2.400 129 D HA 0.069 4.709 4.640 -0.001 0.000 0.238 129 D C 0.484 176.822 176.300 0.064 0.000 1.157 129 D CA 0.426 54.449 54.000 0.038 0.000 0.889 129 D CB 1.363 42.180 40.800 0.029 0.000 1.199 129 D HN 0.051 nan 8.370 nan 0.000 0.436 130 I N 1.643 122.249 120.570 0.061 0.000 2.533 130 I HA -0.060 4.109 4.170 -0.001 0.000 0.284 130 I C 0.952 177.124 176.117 0.092 0.000 1.109 130 I CA -0.053 61.300 61.300 0.088 0.000 1.412 130 I CB 0.463 38.502 38.000 0.065 0.000 1.396 130 I HN 0.168 nan 8.210 nan 0.000 0.543 131 E N 6.535 126.819 120.200 0.141 0.000 2.373 131 E HA 0.096 4.445 4.350 -0.001 0.000 0.267 131 E C -0.566 176.051 176.600 0.029 0.000 1.032 131 E CA -0.049 56.391 56.400 0.067 0.000 0.889 131 E CB 0.617 30.326 29.700 0.016 0.000 0.984 131 E HN 0.278 nan 8.360 nan 0.000 0.425 132 K N 2.408 122.808 120.400 0.001 0.000 2.298 132 K HA 0.213 4.533 4.320 -0.001 0.000 0.280 132 K C -0.379 176.207 176.600 -0.023 0.000 1.032 132 K CA -0.653 55.631 56.287 -0.005 0.000 0.958 132 K CB 0.701 33.195 32.500 -0.010 0.000 0.978 132 K HN 0.501 nan 8.250 nan 0.000 0.472 133 C N 0.000 119.291 119.300 -0.016 0.000 2.653 133 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 133 C CA 0.000 59.002 59.018 -0.026 0.000 1.963 133 C CB 0.000 27.732 27.740 -0.013 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568