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 1d0g_1_S DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVcQcEEGT FREEDSPEMc RKcRTGcPRG MVKVGDcTPW DATA SEQUENCE SDIEcVHKES 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.552 174.600 -0.080 0.000 1.055 21 S CA 0.000 58.136 58.200 -0.106 0.000 1.107 21 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 22 S N 2.746 118.402 115.700 -0.073 0.000 2.561 22 S HA 0.636 5.106 4.470 0.000 0.000 0.303 22 S C -3.048 171.564 174.600 0.021 0.000 1.110 22 S CA -1.249 56.939 58.200 -0.020 0.000 1.034 22 S CB 1.419 64.620 63.200 0.001 0.000 1.010 22 S HN -0.014 nan 8.310 nan 0.000 0.482 23 P HA 0.218 nan 4.420 nan 0.000 0.273 23 P C -1.122 176.239 177.300 0.101 0.000 1.319 23 P CA -0.087 63.065 63.100 0.087 0.000 0.885 23 P CB 0.353 32.084 31.700 0.052 0.000 1.015 24 S N 3.028 118.837 115.700 0.181 0.000 2.499 24 S HA 0.125 4.595 4.470 0.000 0.000 0.275 24 S C 0.663 175.242 174.600 -0.034 0.000 1.257 24 S CA -0.304 57.928 58.200 0.053 0.000 1.050 24 S CB 0.270 63.476 63.200 0.010 0.000 0.937 24 S HN 0.419 nan 8.310 nan 0.000 0.490 25 E N 1.492 121.660 120.200 -0.054 0.000 2.440 25 E HA -0.224 4.126 4.350 0.000 0.000 0.246 25 E C 0.958 177.540 176.600 -0.030 0.000 1.165 25 E CA 1.231 57.591 56.400 -0.068 0.000 0.726 25 E CB -1.589 28.029 29.700 -0.138 0.000 1.271 25 E HN 1.274 nan 8.360 nan 0.000 0.397 26 G N -2.019 106.786 108.800 0.008 0.000 2.176 26 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 26 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 26 G C 0.208 175.146 174.900 0.065 0.000 0.979 26 G CA 0.327 45.442 45.100 0.026 0.000 0.641 26 G HN 0.361 nan 8.290 nan 0.000 0.530 27 L N -0.601 120.692 121.223 0.117 0.000 2.323 27 L HA 0.749 5.090 4.340 0.000 0.000 0.265 27 L C 0.244 177.322 176.870 0.348 0.000 1.012 27 L CA -1.289 53.691 54.840 0.232 0.000 0.820 27 L CB 2.221 44.471 42.059 0.318 0.000 1.334 27 L HN 0.143 nan 8.230 nan 0.000 0.427 28 c N 1.409 120.170 118.600 0.270 0.000 2.435 28 c HA 0.572 5.142 4.570 0.000 0.000 0.333 28 c C -2.115 171.887 174.090 -0.147 0.000 1.202 28 c CA -1.204 55.172 56.329 0.079 0.000 1.830 28 c CB 1.738 44.252 42.510 0.008 0.000 2.326 28 c HN 0.468 nan 8.230 nan 0.000 0.507 29 P HA 0.257 nan 4.420 nan 0.000 0.274 29 P C -2.805 174.232 177.300 -0.439 0.000 1.256 29 P CA -1.304 61.039 63.100 -1.263 0.000 0.795 29 P CB -0.382 30.600 31.700 -1.197 0.000 1.038 30 P HA 0.043 nan 4.420 nan 0.000 0.265 30 P C 0.927 178.204 177.300 -0.039 0.000 1.187 30 P CA 1.584 64.588 63.100 -0.160 0.000 0.766 30 P CB -0.287 31.305 31.700 -0.180 0.000 0.820 31 G N 0.459 109.214 108.800 -0.075 0.000 2.141 31 G HA2 -0.160 3.800 3.960 0.000 0.000 0.242 31 G HA3 -0.160 3.800 3.960 0.000 0.000 0.242 31 G C 0.038 174.637 174.900 -0.501 0.000 0.982 31 G CA -0.332 44.628 45.100 -0.233 0.000 0.662 31 G HN 0.731 nan 8.290 nan 0.000 0.527 32 H N -0.712 118.332 119.070 -0.044 0.000 2.966 32 H HA 0.583 5.139 4.556 0.000 0.000 0.330 32 H C -0.411 174.937 175.328 0.032 0.000 1.292 32 H CA -0.157 55.871 56.048 -0.034 0.000 1.127 32 H CB 1.731 31.425 29.762 -0.113 0.000 1.863 32 H HN 0.568 nan 8.280 nan 0.000 0.543 33 H N -0.268 118.862 119.070 0.100 0.000 2.946 33 H HA 0.469 5.026 4.556 0.000 0.000 0.365 33 H C -1.145 174.203 175.328 0.035 0.000 1.197 33 H CA -0.805 55.259 56.048 0.027 0.000 1.131 33 H CB 2.350 32.108 29.762 -0.008 0.000 1.849 33 H HN 0.517 nan 8.280 nan 0.000 0.555 34 I N 2.232 122.874 120.570 0.119 0.000 2.532 34 I HA 0.149 4.319 4.170 0.000 0.000 0.292 34 I C 0.530 176.709 176.117 0.103 0.000 1.014 34 I CA -0.321 61.004 61.300 0.041 0.000 1.340 34 I CB 1.196 39.226 38.000 0.051 0.000 1.422 34 I HN 0.807 nan 8.210 nan 0.000 0.528 35 S N 5.240 120.958 115.700 0.030 0.000 2.614 35 S HA 0.195 4.665 4.470 0.000 0.000 0.265 35 S C 0.962 175.606 174.600 0.074 0.000 1.303 35 S CA -0.664 57.577 58.200 0.067 0.000 1.000 35 S CB 1.233 64.446 63.200 0.022 0.000 0.935 35 S HN 0.654 nan 8.310 nan 0.000 0.551 36 E N 1.894 122.143 120.200 0.081 0.000 2.065 36 E HA -0.241 4.109 4.350 0.000 0.000 0.201 36 E C 1.716 178.341 176.600 0.042 0.000 1.016 36 E CA 2.025 58.462 56.400 0.063 0.000 0.818 36 E CB -0.700 29.035 29.700 0.059 0.000 0.749 36 E HN 0.946 nan 8.360 nan 0.000 0.453 37 D N -0.724 119.697 120.400 0.035 0.000 2.219 37 D HA -0.084 4.556 4.640 0.000 0.000 0.205 37 D C 1.456 177.769 176.300 0.022 0.000 0.970 37 D CA 1.429 55.444 54.000 0.024 0.000 0.851 37 D CB -0.419 40.393 40.800 0.020 0.000 0.943 37 D HN 0.327 nan 8.370 nan 0.000 0.488 38 G N 0.645 109.459 108.800 0.024 0.000 2.157 38 G HA2 -0.338 3.623 3.960 0.000 0.000 0.239 38 G HA3 -0.338 3.623 3.960 0.000 0.000 0.239 38 G C 1.083 175.992 174.900 0.014 0.000 0.982 38 G CA 0.460 45.572 45.100 0.021 0.000 0.650 38 G HN 0.536 nan 8.290 nan 0.000 0.527 39 R N 1.028 121.534 120.500 0.010 0.000 2.312 39 R HA 0.266 4.606 4.340 0.000 0.000 0.205 39 R C -0.066 176.232 176.300 -0.004 0.000 0.904 39 R CA 0.753 56.856 56.100 0.005 0.000 1.052 39 R CB 0.161 30.465 30.300 0.005 0.000 1.014 39 R HN 0.407 nan 8.270 nan 0.000 0.503 40 D N -1.043 119.351 120.400 -0.011 0.000 2.645 40 D HA 0.246 4.886 4.640 0.000 0.000 0.228 40 D C -0.983 175.281 176.300 -0.060 0.000 1.148 40 D CA -0.507 53.474 54.000 -0.031 0.000 0.860 40 D CB 2.114 42.896 40.800 -0.030 0.000 1.548 40 D HN -0.016 nan 8.370 nan 0.000 0.460 41 c N 2.036 120.585 118.600 -0.086 0.000 2.264 41 c HA 0.506 5.076 4.570 0.000 0.000 0.324 41 c C 0.488 174.507 174.090 -0.119 0.000 1.267 41 c CA -0.632 55.620 56.329 -0.129 0.000 1.618 41 c CB -0.835 41.553 42.510 -0.203 0.000 2.278 41 c HN 0.337 nan 8.230 nan 0.000 0.499 42 I N 2.632 123.061 120.570 -0.236 0.000 2.392 42 I HA 0.300 4.470 4.170 0.000 0.000 0.295 42 I C 0.603 176.676 176.117 -0.073 0.000 0.985 42 I CA 0.121 61.284 61.300 -0.227 0.000 1.221 42 I CB 1.398 39.123 38.000 -0.459 0.000 1.366 42 I HN 0.551 nan 8.210 nan 0.000 0.467 43 S N 4.182 119.914 115.700 0.053 0.000 2.564 43 S HA 0.201 4.671 4.470 0.000 0.000 0.278 43 S C 0.065 174.665 174.600 -0.000 0.000 1.333 43 S CA -0.589 57.581 58.200 -0.051 0.000 1.048 43 S CB 0.307 63.471 63.200 -0.061 0.000 0.900 43 S HN 0.667 nan 8.310 nan 0.000 0.505 44 c N 4.142 122.719 118.600 -0.038 0.000 2.700 44 c HA 0.315 4.885 4.570 0.000 0.000 0.397 44 c C 0.735 174.853 174.090 0.048 0.000 1.301 44 c CA -0.467 55.894 56.329 0.054 0.000 2.219 44 c CB -0.220 42.303 42.510 0.021 0.000 2.699 44 c HN 0.869 nan 8.230 nan 0.000 0.669 45 K N 1.528 121.970 120.400 0.071 0.000 2.262 45 K HA 0.189 4.510 4.320 0.000 0.000 0.282 45 K C -0.639 176.022 176.600 0.101 0.000 1.066 45 K CA -0.307 56.030 56.287 0.083 0.000 0.901 45 K CB 0.296 32.837 32.500 0.069 0.000 1.089 45 K HN 0.685 nan 8.250 nan 0.000 0.476 46 Y N 3.845 124.148 120.300 0.005 0.000 2.721 46 Y HA 0.059 4.609 4.550 0.000 0.000 0.329 46 Y C 1.266 177.174 175.900 0.013 0.000 1.211 46 Y CA 2.164 60.267 58.100 0.006 0.000 1.512 46 Y CB 0.528 38.984 38.460 -0.007 0.000 1.249 46 Y HN 0.996 nan 8.280 nan 0.000 0.549 47 G N 3.630 112.167 108.800 -0.438 0.000 2.284 47 G HA2 -0.358 3.602 3.960 0.000 0.000 0.247 47 G HA3 -0.358 3.602 3.960 0.000 0.000 0.247 47 G C 0.982 175.822 174.900 -0.100 0.000 1.012 47 G CA 0.745 45.685 45.100 -0.268 0.000 0.618 47 G HN 0.629 nan 8.290 nan 0.000 0.521 48 Q N 0.466 120.244 119.800 -0.036 0.000 2.263 48 Q HA 0.297 4.637 4.340 0.000 0.000 0.196 48 Q C 0.689 176.706 176.000 0.028 0.000 0.965 48 Q CA 1.452 57.255 55.803 0.002 0.000 0.851 48 Q CB 0.354 29.102 28.738 0.017 0.000 0.948 48 Q HN 0.721 nan 8.270 nan 0.000 0.516 49 D N -1.812 118.616 120.400 0.046 0.000 2.610 49 D HA 0.384 5.024 4.640 0.000 0.000 0.271 49 D C -0.960 175.420 176.300 0.132 0.000 1.174 49 D CA -0.717 53.329 54.000 0.076 0.000 0.949 49 D CB 0.732 41.536 40.800 0.008 0.000 1.430 49 D HN 0.204 nan 8.370 nan 0.000 0.467 50 Y N -2.700 117.591 120.300 -0.016 0.000 2.764 50 Y HA 0.749 5.299 4.550 0.000 0.000 0.331 50 Y C -1.730 174.165 175.900 -0.009 0.000 1.280 50 Y CA -1.020 57.062 58.100 -0.031 0.000 1.065 50 Y CB 1.345 39.770 38.460 -0.058 0.000 1.319 50 Y HN 0.756 nan 8.280 nan 0.000 0.453 51 S N -0.670 115.049 115.700 0.032 0.000 2.626 51 S HA 0.345 4.815 4.470 0.000 0.000 0.275 51 S C -0.327 174.322 174.600 0.082 0.000 1.175 51 S CA -0.053 58.132 58.200 -0.026 0.000 0.982 51 S CB 0.943 64.121 63.200 -0.036 0.000 1.093 51 S HN 1.521 nan 8.310 nan 0.000 0.472 52 T N -1.065 113.528 114.554 0.065 0.000 3.040 52 T HA 0.301 4.651 4.350 0.000 0.000 0.250 52 T C 0.290 174.720 174.700 -0.450 0.000 1.058 52 T CA 0.177 62.170 62.100 -0.179 0.000 0.988 52 T CB -0.316 68.408 68.868 -0.240 0.000 0.993 52 T HN 0.786 nan 8.240 nan 0.000 0.519 53 H N -1.159 117.945 119.070 0.057 0.000 2.894 53 H HA 0.304 4.860 4.556 0.000 0.000 0.368 53 H C -0.974 174.398 175.328 0.073 0.000 1.181 53 H CA -1.428 54.670 56.048 0.083 0.000 1.146 53 H CB 0.705 30.535 29.762 0.114 0.000 1.839 53 H HN 0.230 nan 8.280 nan 0.000 0.557 54 W N 2.523 123.922 121.300 0.164 0.000 2.257 54 W HA 0.046 4.706 4.660 0.000 0.000 0.337 54 W C 0.588 177.159 176.519 0.086 0.000 1.321 54 W CA 0.808 58.210 57.345 0.095 0.000 1.267 54 W CB 0.211 29.710 29.460 0.065 0.000 1.187 54 W HN 0.690 nan 8.180 nan 0.000 0.565 55 N N 0.287 119.151 118.700 0.273 0.000 3.020 55 N HA 0.297 5.037 4.740 0.000 0.000 0.248 55 N C -1.186 174.394 175.510 0.117 0.000 1.480 55 N CA -0.852 52.293 53.050 0.159 0.000 0.874 55 N CB 1.500 40.044 38.487 0.096 0.000 1.433 55 N HN 0.256 nan 8.380 nan 0.000 0.530 56 D N 0.011 120.445 120.400 0.057 0.000 2.720 56 D HA 0.176 4.817 4.640 0.000 0.000 0.285 56 D C -0.636 175.650 176.300 -0.024 0.000 1.359 56 D CA -0.267 53.753 54.000 0.033 0.000 0.818 56 D CB -0.337 40.480 40.800 0.030 0.000 1.108 56 D HN 0.464 nan 8.370 nan 0.000 0.474 57 L N 0.698 121.887 121.223 -0.057 0.000 2.453 57 L HA 0.171 4.511 4.340 0.000 0.000 0.272 57 L C 1.652 178.403 176.870 -0.199 0.000 1.182 57 L CA -0.409 54.304 54.840 -0.212 0.000 0.858 57 L CB 1.300 43.206 42.059 -0.255 0.000 1.120 57 L HN -0.029 nan 8.230 nan 0.000 0.474 58 L N 4.118 125.116 121.223 -0.375 0.000 2.552 58 L HA 0.057 4.397 4.340 0.000 0.000 0.227 58 L C -0.241 176.483 176.870 -0.243 0.000 1.146 58 L CA 0.362 55.106 54.840 -0.159 0.000 0.858 58 L CB -0.325 41.705 42.059 -0.049 0.000 0.969 58 L HN 0.515 nan 8.230 nan 0.000 0.451 59 F N -4.996 114.755 119.950 -0.333 0.000 2.719 59 F HA 0.453 4.980 4.527 0.000 0.000 0.309 59 F C -0.545 175.040 175.800 -0.358 0.000 1.138 59 F CA -2.144 55.474 58.000 -0.636 0.000 0.943 59 F CB -0.097 38.677 39.000 -0.376 0.000 1.304 59 F HN -0.442 nan 8.300 nan 0.000 0.445 60 c N 2.114 120.659 118.600 -0.091 0.000 2.604 60 c HA 0.625 5.195 4.570 0.000 0.000 0.396 60 c C 0.513 174.576 174.090 -0.044 0.000 1.282 60 c CA -0.734 55.548 56.329 -0.080 0.000 2.292 60 c CB 0.472 42.955 42.510 -0.046 0.000 2.633 60 c HN 0.691 nan 8.230 nan 0.000 0.620 61 L N 2.470 123.511 121.223 -0.304 0.000 2.397 61 L HA 0.359 4.699 4.340 0.000 0.000 0.271 61 L C 0.786 177.519 176.870 -0.228 0.000 1.148 61 L CA -0.125 54.536 54.840 -0.298 0.000 0.825 61 L CB 0.075 41.812 42.059 -0.538 0.000 1.117 61 L HN 0.630 nan 8.230 nan 0.000 0.456 62 R N 0.887 121.374 120.500 -0.022 0.000 2.537 62 R HA 0.173 4.513 4.340 0.000 0.000 0.280 62 R C -0.593 175.828 176.300 0.202 0.000 1.058 62 R CA -0.582 55.554 56.100 0.062 0.000 1.057 62 R CB 0.476 30.794 30.300 0.029 0.000 0.973 62 R HN 0.629 nan 8.270 nan 0.000 0.438 63 c N 2.286 120.998 118.600 0.186 0.000 2.662 63 c HA 0.061 4.631 4.570 0.000 0.000 0.420 63 c C 0.991 175.125 174.090 0.073 0.000 1.314 63 c CA -0.164 56.256 56.329 0.151 0.000 1.963 63 c CB 0.309 42.842 42.510 0.038 0.000 2.686 63 c HN 0.632 nan 8.230 nan 0.000 0.609 64 T N 3.346 117.922 114.554 0.038 0.000 2.907 64 T HA 0.213 4.563 4.350 0.000 0.000 0.298 64 T C 0.209 174.904 174.700 -0.008 0.000 1.017 64 T CA 0.063 62.173 62.100 0.017 0.000 1.118 64 T CB 0.296 69.165 68.868 0.002 0.000 0.948 64 T HN 0.647 nan 8.240 nan 0.000 0.531 65 R N 1.839 122.336 120.500 -0.005 0.000 2.338 65 R HA 0.417 4.757 4.340 0.000 0.000 0.317 65 R C -0.622 175.670 176.300 -0.013 0.000 0.968 65 R CA -0.666 55.427 56.100 -0.012 0.000 0.849 65 R CB 0.324 30.619 30.300 -0.009 0.000 1.128 65 R HN 0.688 nan 8.270 nan 0.000 0.448 66 c N 3.653 122.242 118.600 -0.018 0.000 2.676 66 c HA 0.133 4.703 4.570 0.000 0.000 0.416 66 c C 0.502 174.582 174.090 -0.017 0.000 1.299 66 c CA -0.646 55.673 56.329 -0.018 0.000 2.048 66 c CB -0.003 42.495 42.510 -0.020 0.000 2.713 66 c HN 0.755 nan 8.230 nan 0.000 0.624 67 D N 1.287 121.675 120.400 -0.019 0.000 2.380 67 D HA 0.079 4.719 4.640 0.000 0.000 0.254 67 D C 1.283 177.570 176.300 -0.022 0.000 1.288 67 D CA 0.069 54.056 54.000 -0.021 0.000 1.008 67 D CB 0.208 40.993 40.800 -0.025 0.000 1.099 67 D HN 0.693 nan 8.370 nan 0.000 0.537 68 S N -1.177 114.509 115.700 -0.022 0.000 2.428 68 S HA -0.015 4.455 4.470 0.000 0.000 0.230 68 S C 1.721 176.306 174.600 -0.026 0.000 1.014 68 S CA 0.535 58.721 58.200 -0.022 0.000 0.957 68 S CB -0.284 62.904 63.200 -0.020 0.000 0.784 68 S HN 0.596 nan 8.310 nan 0.000 0.499 69 G N 0.811 109.592 108.800 -0.032 0.000 3.233 69 G HA2 0.346 4.306 3.960 0.000 0.000 0.227 69 G HA3 0.346 4.306 3.960 0.000 0.000 0.227 69 G C 0.047 174.922 174.900 -0.042 0.000 1.175 69 G CA -0.427 44.650 45.100 -0.039 0.000 0.781 69 G HN 0.530 nan 8.290 nan 0.000 0.542 70 E N -0.748 119.431 120.200 -0.036 0.000 2.359 70 E HA 0.563 4.913 4.350 0.000 0.000 0.266 70 E C -0.911 175.672 176.600 -0.029 0.000 0.920 70 E CA -1.018 55.361 56.400 -0.035 0.000 0.788 70 E CB 2.787 32.469 29.700 -0.031 0.000 1.279 70 E HN 0.057 nan 8.360 nan 0.000 0.438 71 V N -2.128 117.769 119.914 -0.028 0.000 2.960 71 V HA 0.468 4.588 4.120 0.000 0.000 0.315 71 V C -0.373 175.711 176.094 -0.016 0.000 1.087 71 V CA -0.950 61.337 62.300 -0.021 0.000 0.982 71 V CB 1.787 33.597 31.823 -0.022 0.000 1.039 71 V HN 0.764 nan 8.190 nan 0.000 0.437 72 E N 1.607 121.799 120.200 -0.013 0.000 1.996 72 E HA 0.270 4.620 4.350 0.000 0.000 0.280 72 E C 0.630 177.227 176.600 -0.006 0.000 1.092 72 E CA -0.247 56.146 56.400 -0.013 0.000 0.862 72 E CB 1.164 30.854 29.700 -0.016 0.000 1.066 72 E HN 0.841 nan 8.360 nan 0.000 0.396 73 L N 3.265 124.489 121.223 0.000 0.000 2.017 73 L HA -0.052 4.288 4.340 0.000 0.000 0.208 73 L C 0.077 176.951 176.870 0.006 0.000 1.073 73 L CA 1.063 55.910 54.840 0.013 0.000 0.745 73 L CB 0.253 42.332 42.059 0.032 0.000 0.894 73 L HN 0.346 nan 8.230 nan 0.000 0.432 74 S N -0.518 115.177 115.700 -0.008 0.000 2.541 74 S HA 0.473 4.943 4.470 0.000 0.000 0.280 74 S C -2.582 171.994 174.600 -0.040 0.000 1.112 74 S CA -1.012 57.177 58.200 -0.017 0.000 0.925 74 S CB 2.078 65.264 63.200 -0.024 0.000 1.067 74 S HN 0.050 nan 8.310 nan 0.000 0.479 75 P HA 0.239 nan 4.420 nan 0.000 0.276 75 P C -0.459 176.754 177.300 -0.144 0.000 1.244 75 P CA -0.510 62.547 63.100 -0.072 0.000 0.801 75 P CB 0.550 32.236 31.700 -0.023 0.000 1.006 76 c N 2.847 121.318 118.600 -0.216 0.000 2.499 76 c HA 0.453 5.023 4.570 0.000 0.000 0.386 76 c C 0.990 174.804 174.090 -0.459 0.000 1.293 76 c CA 0.340 56.498 56.329 -0.286 0.000 1.884 76 c CB -1.410 40.960 42.510 -0.233 0.000 2.509 76 c HN 0.760 nan 8.230 nan 0.000 0.566 77 T N 1.452 115.803 114.554 -0.339 0.000 2.938 77 T HA 0.393 4.743 4.350 0.000 0.000 0.285 77 T C 1.221 175.854 174.700 -0.113 0.000 1.028 77 T CA 0.264 62.181 62.100 -0.305 0.000 1.005 77 T CB 1.131 70.005 68.868 0.011 0.000 1.157 77 T HN 0.739 nan 8.240 nan 0.000 0.550 78 T N -1.843 112.735 114.554 0.040 0.000 2.929 78 T HA -0.085 4.265 4.350 0.000 0.000 0.271 78 T C 1.617 176.352 174.700 0.058 0.000 1.085 78 T CA 1.605 63.738 62.100 0.056 0.000 1.125 78 T CB -1.065 67.821 68.868 0.031 0.000 0.874 78 T HN 0.925 nan 8.240 nan 0.000 0.494 79 T N -2.358 112.215 114.554 0.031 0.000 3.040 79 T HA 0.350 4.700 4.350 0.000 0.000 0.266 79 T C 0.472 175.158 174.700 -0.024 0.000 1.005 79 T CA -0.728 61.382 62.100 0.017 0.000 0.906 79 T CB 0.248 69.101 68.868 -0.025 0.000 1.082 79 T HN 0.376 nan 8.240 nan 0.000 0.531 80 R N 1.238 121.673 120.500 -0.108 0.000 2.538 80 R HA 0.364 4.704 4.340 0.000 0.000 0.292 80 R C -1.329 174.681 176.300 -0.484 0.000 1.008 80 R CA -0.513 55.441 56.100 -0.244 0.000 0.896 80 R CB 1.304 31.517 30.300 -0.144 0.000 1.187 80 R HN 0.292 nan 8.270 nan 0.000 0.440 81 N N 1.584 119.801 118.700 -0.805 0.000 2.492 81 N HA -0.048 4.692 4.740 0.000 0.000 0.260 81 N C -0.166 175.109 175.510 -0.392 0.000 1.215 81 N CA 0.177 52.690 53.050 -0.895 0.000 0.923 81 N CB 0.966 38.930 38.487 -0.872 0.000 1.092 81 N HN 0.545 nan 8.380 nan 0.000 0.448 82 T N 1.164 115.550 114.554 -0.280 0.000 2.939 82 T HA 0.047 4.397 4.350 0.000 0.000 0.319 82 T C -0.175 174.458 174.700 -0.111 0.000 1.082 82 T CA -0.430 61.573 62.100 -0.161 0.000 1.133 82 T CB 0.232 69.031 68.868 -0.116 0.000 1.019 82 T HN 0.137 nan 8.240 nan 0.000 0.548 83 V N 4.863 124.734 119.914 -0.072 0.000 2.370 83 V HA 0.418 4.538 4.120 0.000 0.000 0.283 83 V C 0.283 176.369 176.094 -0.014 0.000 1.023 83 V CA -0.963 61.317 62.300 -0.034 0.000 0.857 83 V CB 0.716 32.529 31.823 -0.015 0.000 0.985 83 V HN 1.103 nan 8.190 nan 0.000 0.443 84 c N 4.579 123.177 118.600 -0.003 0.000 2.411 84 c HA 0.760 5.330 4.570 0.000 0.000 0.330 84 c C -0.015 174.085 174.090 0.017 0.000 1.224 84 c CA -0.571 55.758 56.329 -0.001 0.000 1.770 84 c CB 1.093 43.598 42.510 -0.008 0.000 2.297 84 c HN 0.959 nan 8.230 nan 0.000 0.507 85 Q N 1.228 121.029 119.800 0.002 0.000 2.359 85 Q HA 0.460 4.800 4.340 0.000 0.000 0.274 85 Q C -1.041 174.930 176.000 -0.047 0.000 1.074 85 Q CA -0.412 55.386 55.803 -0.008 0.000 0.810 85 Q CB 1.576 30.315 28.738 0.002 0.000 1.342 85 Q HN 0.870 nan 8.270 nan 0.000 0.427 86 c N 2.643 121.197 118.600 -0.077 0.000 2.665 86 c HA 0.044 4.614 4.570 0.000 0.000 0.416 86 c C 0.773 174.807 174.090 -0.093 0.000 1.305 86 c CA 0.123 56.398 56.329 -0.089 0.000 1.903 86 c CB -0.225 42.219 42.510 -0.110 0.000 2.704 86 c HN 0.825 nan 8.230 nan 0.000 0.629 87 E N 1.226 121.384 120.200 -0.071 0.000 2.404 87 E HA 0.044 4.394 4.350 0.000 0.000 0.261 87 E C 0.305 176.865 176.600 -0.067 0.000 1.074 87 E CA -0.155 56.208 56.400 -0.061 0.000 0.917 87 E CB 0.468 30.140 29.700 -0.046 0.000 0.965 87 E HN 0.722 nan 8.360 nan 0.000 0.433 88 E N 1.119 121.282 120.200 -0.062 0.000 2.502 88 E HA -0.081 4.269 4.350 0.000 0.000 0.261 88 E C 0.451 177.028 176.600 -0.038 0.000 0.974 88 E CA 1.040 57.404 56.400 -0.059 0.000 0.936 88 E CB 0.093 29.764 29.700 -0.048 0.000 0.926 88 E HN 0.769 nan 8.360 nan 0.000 0.459 89 G N 2.944 111.727 108.800 -0.028 0.000 2.175 89 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 89 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 89 G C 0.183 175.107 174.900 0.041 0.000 0.982 89 G CA 0.447 45.548 45.100 0.001 0.000 0.641 89 G HN 0.905 nan 8.290 nan 0.000 0.527 90 T N -1.364 113.210 114.554 0.033 0.000 2.896 90 T HA 0.873 5.223 4.350 0.000 0.000 0.297 90 T C -0.559 174.197 174.700 0.093 0.000 1.108 90 T CA -0.207 61.924 62.100 0.053 0.000 1.004 90 T CB 2.779 71.616 68.868 -0.052 0.000 1.159 90 T HN 1.647 nan 8.240 nan 0.000 0.499 91 F N -1.223 118.672 119.950 -0.093 0.000 2.685 91 F HA 0.922 5.449 4.527 0.000 0.000 0.315 91 F C -0.847 174.923 175.800 -0.050 0.000 1.126 91 F CA -1.478 56.456 58.000 -0.111 0.000 0.950 91 F CB 1.464 40.410 39.000 -0.090 0.000 1.360 91 F HN 0.826 nan 8.300 nan 0.000 0.469 92 R N 0.174 120.662 120.500 -0.020 0.000 2.836 92 R HA 0.724 5.064 4.340 0.000 0.000 0.269 92 R C -1.501 174.908 176.300 0.182 0.000 1.010 92 R CA -0.857 55.213 56.100 -0.050 0.000 0.930 92 R CB 2.906 33.189 30.300 -0.027 0.000 1.218 92 R HN 0.946 nan 8.270 nan 0.000 0.473 93 E N -1.065 119.214 120.200 0.131 0.000 2.456 93 E HA 0.157 4.507 4.350 0.000 0.000 0.278 93 E C -0.190 176.471 176.600 0.101 0.000 1.034 93 E CA -0.947 55.558 56.400 0.174 0.000 0.846 93 E CB 0.904 30.739 29.700 0.226 0.000 1.460 93 E HN 0.496 nan 8.360 nan 0.000 0.463 94 E N -0.037 120.218 120.200 0.091 0.000 2.108 94 E HA -0.283 4.067 4.350 0.000 0.000 0.203 94 E C 0.438 177.065 176.600 0.045 0.000 1.022 94 E CA 2.072 58.508 56.400 0.060 0.000 0.823 94 E CB -0.031 29.699 29.700 0.050 0.000 0.744 94 E HN 0.459 nan 8.360 nan 0.000 0.456 95 D N -0.760 119.668 120.400 0.047 0.000 2.340 95 D HA -0.000 4.640 4.640 0.000 0.000 0.220 95 D C 0.086 176.398 176.300 0.019 0.000 1.039 95 D CA 0.444 54.464 54.000 0.032 0.000 0.866 95 D CB 0.520 41.341 40.800 0.035 0.000 0.913 95 D HN 0.049 nan 8.370 nan 0.000 0.523 96 S N -0.197 115.511 115.700 0.014 0.000 2.399 96 S HA 0.236 4.706 4.470 0.000 0.000 0.198 96 S C -1.978 172.606 174.600 -0.027 0.000 1.294 96 S CA -0.815 57.372 58.200 -0.022 0.000 1.237 96 S CB 1.515 64.679 63.200 -0.060 0.000 1.286 96 S HN -0.078 nan 8.310 nan 0.000 0.404 97 P HA 0.112 nan 4.420 nan 0.000 0.240 97 P C 0.920 178.212 177.300 -0.013 0.000 1.190 97 P CA 0.578 63.679 63.100 0.000 0.000 0.781 97 P CB 0.450 32.159 31.700 0.015 0.000 0.931 98 E N -0.374 119.813 120.200 -0.023 0.000 2.122 98 E HA 0.073 4.423 4.350 0.000 0.000 0.190 98 E C 0.620 177.196 176.600 -0.040 0.000 0.977 98 E CA 0.780 57.164 56.400 -0.026 0.000 0.820 98 E CB -0.047 29.640 29.700 -0.022 0.000 0.770 98 E HN 0.123 nan 8.360 nan 0.000 0.462 99 M N -0.434 119.129 119.600 -0.062 0.000 2.371 99 M HA 0.323 4.803 4.480 0.000 0.000 0.287 99 M C -1.598 174.625 176.300 -0.129 0.000 1.149 99 M CA -0.513 54.740 55.300 -0.079 0.000 0.929 99 M CB 1.395 33.953 32.600 -0.071 0.000 1.683 99 M HN -0.116 nan 8.290 nan 0.000 0.470 100 c N 3.685 122.205 118.600 -0.133 0.000 2.662 100 c HA 0.492 5.062 4.570 0.000 0.000 0.420 100 c C 0.390 174.326 174.090 -0.257 0.000 1.314 100 c CA -0.253 55.958 56.329 -0.198 0.000 1.963 100 c CB -0.505 41.920 42.510 -0.140 0.000 2.686 100 c HN 0.816 nan 8.230 nan 0.000 0.609 101 R N 1.417 121.636 120.500 -0.469 0.000 2.532 101 R HA 0.399 4.739 4.340 0.000 0.000 0.295 101 R C -0.425 175.705 176.300 -0.283 0.000 0.968 101 R CA -0.664 55.151 56.100 -0.474 0.000 0.916 101 R CB 1.131 30.956 30.300 -0.792 0.000 1.124 101 R HN 0.592 nan 8.270 nan 0.000 0.463 102 K N 1.797 122.151 120.400 -0.078 0.000 2.383 102 K HA 0.115 4.435 4.320 0.000 0.000 0.286 102 K C -0.602 176.121 176.600 0.205 0.000 1.051 102 K CA -0.264 56.051 56.287 0.047 0.000 0.974 102 K CB 0.473 32.987 32.500 0.022 0.000 0.968 102 K HN 0.550 nan 8.250 nan 0.000 0.475 103 c N 3.915 122.665 118.600 0.250 0.000 2.644 103 c HA 0.171 4.741 4.570 0.000 0.000 0.417 103 c C 0.647 174.793 174.090 0.094 0.000 1.304 103 c CA -0.583 55.877 56.329 0.218 0.000 2.035 103 c CB -0.314 42.251 42.510 0.092 0.000 2.673 103 c HN 0.809 nan 8.230 nan 0.000 0.602 104 R N 1.643 122.178 120.500 0.058 0.000 2.585 104 R HA 0.079 4.419 4.340 0.000 0.000 0.275 104 R C 1.510 177.814 176.300 0.007 0.000 1.018 104 R CA 0.586 56.702 56.100 0.026 0.000 1.072 104 R CB 0.401 30.704 30.300 0.006 0.000 0.953 104 R HN 0.959 nan 8.270 nan 0.000 0.419 105 T N -1.041 113.517 114.554 0.006 0.000 3.088 105 T HA 0.144 4.494 4.350 0.000 0.000 0.259 105 T C 0.836 175.531 174.700 -0.007 0.000 1.122 105 T CA 0.407 62.507 62.100 -0.000 0.000 1.095 105 T CB 0.383 69.252 68.868 0.002 0.000 0.930 105 T HN 0.669 nan 8.240 nan 0.000 0.508 106 G N -0.848 107.947 108.800 -0.009 0.000 2.632 106 G HA2 0.479 4.439 3.960 0.000 0.000 0.292 106 G HA3 0.479 4.439 3.960 0.000 0.000 0.292 106 G C -0.895 173.994 174.900 -0.018 0.000 1.465 106 G CA -0.810 44.282 45.100 -0.013 0.000 0.824 106 G HN 0.337 nan 8.290 nan 0.000 0.509 107 c N 0.331 118.917 118.600 -0.023 0.000 2.563 107 c HA 0.583 5.153 4.570 0.000 0.000 0.358 107 c C -1.234 172.840 174.090 -0.026 0.000 1.336 107 c CA -0.423 55.886 56.329 -0.033 0.000 2.454 107 c CB 0.415 42.901 42.510 -0.039 0.000 2.448 107 c HN 0.606 nan 8.230 nan 0.000 0.670 108 P HA 0.311 nan 4.420 nan 0.000 0.276 108 P C -0.673 176.621 177.300 -0.009 0.000 1.261 108 P CA -0.438 62.649 63.100 -0.023 0.000 0.800 108 P CB 0.388 32.065 31.700 -0.038 0.000 1.066 109 R N 0.610 121.117 120.500 0.011 0.000 2.522 109 R HA 0.343 4.683 4.340 0.000 0.000 0.284 109 R C 1.171 177.504 176.300 0.055 0.000 1.032 109 R CA 0.979 57.095 56.100 0.027 0.000 1.049 109 R CB -0.657 29.661 30.300 0.029 0.000 0.956 109 R HN 0.854 nan 8.270 nan 0.000 0.422 110 G N 1.802 110.636 108.800 0.057 0.000 2.176 110 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 110 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 110 G C 0.090 175.059 174.900 0.114 0.000 0.979 110 G CA -0.029 45.134 45.100 0.104 0.000 0.641 110 G HN 0.466 nan 8.290 nan 0.000 0.530 111 M N -0.240 119.376 119.600 0.025 0.000 2.821 111 M HA 0.747 5.227 4.480 0.000 0.000 0.304 111 M C 0.225 176.515 176.300 -0.018 0.000 1.233 111 M CA -0.987 54.294 55.300 -0.032 0.000 0.851 111 M CB 2.509 35.028 32.600 -0.135 0.000 1.723 111 M HN 0.544 nan 8.290 nan 0.000 0.493 112 V N -1.665 118.233 119.914 -0.025 0.000 3.049 112 V HA 0.568 4.688 4.120 0.000 0.000 0.309 112 V C -0.716 175.363 176.094 -0.025 0.000 1.148 112 V CA -1.270 61.020 62.300 -0.017 0.000 0.990 112 V CB 1.870 33.690 31.823 -0.004 0.000 1.039 112 V HN 0.681 nan 8.190 nan 0.000 0.430 113 K N 1.404 121.791 120.400 -0.021 0.000 2.451 113 K HA 0.406 4.726 4.320 0.000 0.000 0.280 113 K C 0.112 176.699 176.600 -0.020 0.000 1.020 113 K CA 0.360 56.632 56.287 -0.025 0.000 1.008 113 K CB 1.603 34.090 32.500 -0.021 0.000 0.917 113 K HN 0.723 nan 8.250 nan 0.000 0.478 114 V N 1.052 120.951 119.914 -0.024 0.000 3.305 114 V HA 0.163 4.283 4.120 0.000 0.000 0.247 114 V C 0.522 176.605 176.094 -0.018 0.000 1.426 114 V CA 0.501 62.790 62.300 -0.018 0.000 1.162 114 V CB 1.318 33.129 31.823 -0.020 0.000 0.961 114 V HN 0.835 nan 8.190 nan 0.000 0.449 115 G N -0.222 108.562 108.800 -0.027 0.000 2.662 115 G HA2 0.562 4.522 3.960 0.000 0.000 0.302 115 G HA3 0.562 4.522 3.960 0.000 0.000 0.302 115 G C -1.696 173.181 174.900 -0.037 0.000 1.389 115 G CA -0.307 44.778 45.100 -0.025 0.000 0.998 115 G HN -0.021 nan 8.290 nan 0.000 0.502 116 D N -0.172 120.211 120.400 -0.028 0.000 2.383 116 D HA 0.206 4.846 4.640 0.000 0.000 0.248 116 D C 0.446 176.707 176.300 -0.065 0.000 1.170 116 D CA -0.071 53.906 54.000 -0.039 0.000 0.977 116 D CB 1.795 42.580 40.800 -0.025 0.000 1.120 116 D HN 0.402 nan 8.370 nan 0.000 0.481 117 c N 1.801 120.355 118.600 -0.076 0.000 2.627 117 c HA 0.401 4.971 4.570 0.000 0.000 0.404 117 c C 0.783 174.807 174.090 -0.109 0.000 1.340 117 c CA -0.025 56.240 56.329 -0.106 0.000 1.758 117 c CB -1.731 40.741 42.510 -0.064 0.000 2.501 117 c HN 0.591 nan 8.230 nan 0.000 0.588 118 T N 3.658 118.123 114.554 -0.148 0.000 2.927 118 T HA 0.549 4.899 4.350 0.000 0.000 0.286 118 T C -2.222 172.231 174.700 -0.412 0.000 1.040 118 T CA -1.478 60.465 62.100 -0.263 0.000 1.010 118 T CB 1.580 70.378 68.868 -0.116 0.000 1.177 118 T HN 0.301 nan 8.240 nan 0.000 0.546 119 P HA 0.116 nan 4.420 nan 0.000 0.230 119 P C 0.222 177.114 177.300 -0.680 0.000 1.158 119 P CA 0.636 63.225 63.100 -0.851 0.000 0.769 119 P CB 0.071 31.071 31.700 -1.167 0.000 0.807 120 W N -0.763 120.617 121.300 0.134 0.000 2.684 120 W HA 0.424 5.084 4.660 0.000 0.000 0.381 120 W C -0.042 176.547 176.519 0.116 0.000 0.975 120 W CA -0.342 57.094 57.345 0.152 0.000 1.789 120 W CB -0.353 29.153 29.460 0.077 0.000 1.161 120 W HN -0.041 nan 8.180 nan 0.000 0.564 121 S N -0.419 115.327 115.700 0.077 0.000 2.558 121 S HA 0.217 4.687 4.470 0.000 0.000 0.277 121 S C -1.259 172.802 174.600 -0.899 0.000 1.143 121 S CA -0.643 57.343 58.200 -0.356 0.000 0.865 121 S CB 2.744 65.886 63.200 -0.097 0.000 1.102 121 S HN -0.115 nan 8.310 nan 0.000 0.454 122 D N 0.916 120.515 120.400 -1.335 0.000 2.414 122 D HA 0.387 5.027 4.640 0.000 0.000 0.251 122 D C 0.654 176.713 176.300 -0.401 0.000 1.252 122 D CA -0.679 52.739 54.000 -0.970 0.000 0.999 122 D CB 0.452 40.822 40.800 -0.715 0.000 1.093 122 D HN 0.760 nan 8.370 nan 0.000 0.515 123 I N -1.814 118.616 120.570 -0.233 0.000 2.779 123 I HA 0.310 4.480 4.170 0.000 0.000 0.285 123 I C 0.186 176.234 176.117 -0.116 0.000 1.134 123 I CA -0.524 60.695 61.300 -0.135 0.000 1.398 123 I CB 0.650 38.598 38.000 -0.086 0.000 1.404 123 I HN 0.239 nan 8.210 nan 0.000 0.587 124 E N 4.242 124.392 120.200 -0.084 0.000 2.133 124 E HA 0.437 4.787 4.350 0.000 0.000 0.274 124 E C -1.698 174.866 176.600 -0.059 0.000 0.930 124 E CA -0.741 55.618 56.400 -0.069 0.000 0.770 124 E CB 1.376 31.044 29.700 -0.053 0.000 1.104 124 E HN 0.769 nan 8.360 nan 0.000 0.403 125 c N 5.219 123.778 118.600 -0.068 0.000 2.319 125 c HA 0.522 5.092 4.570 0.000 0.000 0.323 125 c C -0.177 173.854 174.090 -0.098 0.000 1.277 125 c CA -0.899 55.384 56.329 -0.076 0.000 1.517 125 c CB 0.007 42.467 42.510 -0.084 0.000 2.206 125 c HN 0.564 nan 8.230 nan 0.000 0.486 126 V N 0.886 120.753 119.914 -0.078 0.000 2.667 126 V HA 0.578 4.698 4.120 0.000 0.000 0.308 126 V C -0.057 176.000 176.094 -0.062 0.000 1.048 126 V CA -0.531 61.725 62.300 -0.073 0.000 0.928 126 V CB 0.802 32.614 31.823 -0.018 0.000 1.004 126 V HN 0.913 nan 8.190 nan 0.000 0.444 127 H N 1.993 121.061 119.070 -0.003 0.000 2.913 127 H HA 0.200 4.756 4.556 0.000 0.000 0.365 127 H C 0.632 175.959 175.328 -0.002 0.000 1.155 127 H CA 0.654 56.701 56.048 -0.002 0.000 1.417 127 H CB 0.629 30.390 29.762 -0.001 0.000 1.386 127 H HN 0.831 nan 8.280 nan 0.000 0.614 128 K N 2.570 123.080 120.400 0.184 0.000 2.315 128 K HA 0.066 4.386 4.320 0.000 0.000 0.291 128 K C -0.758 175.877 176.600 0.057 0.000 1.074 128 K CA -0.322 56.017 56.287 0.086 0.000 0.936 128 K CB 0.598 33.137 32.500 0.065 0.000 1.049 128 K HN 0.396 nan 8.250 nan 0.000 0.471 129 E N 2.892 123.119 120.200 0.044 0.000 2.046 129 E HA 0.147 4.497 4.350 0.000 0.000 0.279 129 E C -0.648 175.960 176.600 0.014 0.000 0.989 129 E CA -0.203 56.212 56.400 0.026 0.000 0.798 129 E CB 1.617 31.333 29.700 0.027 0.000 1.086 129 E HN 0.584 nan 8.360 nan 0.000 0.399 130 S N 0.000 115.704 115.700 0.007 0.000 2.498 130 S HA 0.000 4.470 4.470 0.000 0.000 0.327 130 S CA 0.000 58.202 58.200 0.004 0.000 1.107 130 S CB 0.000 63.200 63.200 0.000 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517