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_R DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVcQcEEGT FREEDSPEMc RKcRTGcPRG MVKVGDcTPW DATA SEQUENCE SDIEcVHK 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 0.000 174.558 174.600 -0.071 0.000 1.055 21 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 21 S CB 0.000 63.093 63.200 -0.178 0.000 0.593 22 S N 2.608 118.279 115.700 -0.049 0.000 2.451 22 S HA 0.666 5.136 4.470 -0.001 0.000 0.301 22 S C -2.730 171.868 174.600 -0.003 0.000 1.116 22 S CA -1.694 56.492 58.200 -0.024 0.000 1.093 22 S CB 0.561 63.758 63.200 -0.005 0.000 1.017 22 S HN 0.441 nan 8.310 nan 0.000 0.482 23 P HA 0.122 nan 4.420 nan 0.000 0.266 23 P C -1.013 176.337 177.300 0.082 0.000 1.215 23 P CA -0.207 62.920 63.100 0.046 0.000 0.763 23 P CB 0.325 32.040 31.700 0.025 0.000 0.806 24 S N 3.681 119.482 115.700 0.168 0.000 2.411 24 S HA 0.103 4.572 4.470 -0.001 0.000 0.294 24 S C 0.485 175.113 174.600 0.046 0.000 1.115 24 S CA -0.512 57.754 58.200 0.110 0.000 1.071 24 S CB 0.096 63.380 63.200 0.140 0.000 0.967 24 S HN 0.463 nan 8.310 nan 0.000 0.488 25 E N 1.594 121.798 120.200 0.008 0.000 2.476 25 E HA -0.245 4.104 4.350 -0.001 0.000 0.251 25 E C 0.947 177.559 176.600 0.018 0.000 1.130 25 E CA 0.890 57.285 56.400 -0.009 0.000 0.736 25 E CB -1.772 27.895 29.700 -0.055 0.000 1.298 25 E HN 1.370 nan 8.360 nan 0.000 0.400 26 G N -0.940 107.884 108.800 0.040 0.000 2.159 26 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.256 26 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.256 26 G C 0.283 175.232 174.900 0.082 0.000 0.977 26 G CA 0.657 45.785 45.100 0.048 0.000 0.652 26 G HN 0.271 nan 8.290 nan 0.000 0.531 27 L N -1.068 120.238 121.223 0.139 0.000 2.283 27 L HA 0.793 5.132 4.340 -0.001 0.000 0.259 27 L C 0.100 177.142 176.870 0.287 0.000 1.027 27 L CA -1.303 53.673 54.840 0.228 0.000 0.828 27 L CB 2.258 44.519 42.059 0.338 0.000 1.380 27 L HN 0.141 nan 8.230 nan 0.000 0.425 28 c N 0.915 119.634 118.600 0.198 0.000 2.563 28 c HA 0.536 5.105 4.570 -0.001 0.000 0.314 28 c C -2.282 171.562 174.090 -0.409 0.000 1.199 28 c CA -1.305 54.993 56.329 -0.053 0.000 1.564 28 c CB 2.068 44.525 42.510 -0.089 0.000 2.173 28 c HN 0.467 nan 8.230 nan 0.000 0.485 29 P HA 0.160 nan 4.420 nan 0.000 0.271 29 P C -2.743 174.181 177.300 -0.627 0.000 1.233 29 P CA -0.812 61.304 63.100 -1.640 0.000 0.789 29 P CB -0.436 30.495 31.700 -1.282 0.000 0.951 30 P HA 0.022 nan 4.420 nan 0.000 0.266 30 P C 0.984 178.250 177.300 -0.057 0.000 1.193 30 P CA 1.622 64.603 63.100 -0.197 0.000 0.770 30 P CB -0.252 31.343 31.700 -0.174 0.000 0.836 31 G N 0.287 109.044 108.800 -0.071 0.000 2.157 31 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.248 31 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.248 31 G C 0.109 174.745 174.900 -0.441 0.000 0.979 31 G CA -0.307 44.675 45.100 -0.195 0.000 0.650 31 G HN 0.715 nan 8.290 nan 0.000 0.529 32 H N -1.259 117.748 119.070 -0.104 0.000 2.947 32 H HA 0.664 5.220 4.556 -0.001 0.000 0.290 32 H C -0.191 175.117 175.328 -0.032 0.000 1.430 32 H CA 0.022 56.008 56.048 -0.104 0.000 1.189 32 H CB 1.879 31.535 29.762 -0.177 0.000 1.875 32 H HN 0.678 nan 8.280 nan 0.000 0.568 33 H N -1.204 117.902 119.070 0.060 0.000 3.014 33 H HA 0.455 5.014 4.556 0.006 0.000 0.337 33 H C -1.614 173.701 175.328 -0.022 0.000 1.320 33 H CA -0.769 55.273 56.048 -0.010 0.000 1.128 33 H CB 1.086 30.816 29.762 -0.054 0.000 1.862 33 H HN 0.559 nan 8.280 nan 0.000 0.536 34 I N 2.424 123.034 120.570 0.067 0.000 2.532 34 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 34 I C 0.415 176.545 176.117 0.021 0.000 1.014 34 I CA -0.343 60.947 61.300 -0.017 0.000 1.340 34 I CB 1.008 39.024 38.000 0.027 0.000 1.422 34 I HN 0.946 nan 8.210 nan 0.000 0.528 35 S N 5.434 121.094 115.700 -0.067 0.000 2.596 35 S HA 0.110 4.580 4.470 -0.001 0.000 0.260 35 S C 1.023 175.615 174.600 -0.013 0.000 1.336 35 S CA -0.505 57.676 58.200 -0.032 0.000 0.993 35 S CB 1.014 64.183 63.200 -0.051 0.000 0.923 35 S HN 0.669 nan 8.310 nan 0.000 0.567 36 E N 1.680 121.866 120.200 -0.024 0.000 2.049 36 E HA -0.218 4.132 4.350 -0.001 0.000 0.198 36 E C 1.758 178.352 176.600 -0.010 0.000 1.007 36 E CA 1.971 58.357 56.400 -0.024 0.000 0.809 36 E CB -0.559 29.130 29.700 -0.020 0.000 0.749 36 E HN 0.935 nan 8.360 nan 0.000 0.450 37 D N -0.886 119.509 120.400 -0.008 0.000 2.224 37 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 37 D C 1.154 177.452 176.300 -0.003 0.000 0.965 37 D CA 1.171 55.168 54.000 -0.004 0.000 0.852 37 D CB -0.206 40.592 40.800 -0.004 0.000 0.947 37 D HN 0.262 nan 8.370 nan 0.000 0.494 38 G N 1.375 110.171 108.800 -0.007 0.000 2.207 38 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.216 38 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.216 38 G C 0.765 175.661 174.900 -0.007 0.000 1.053 38 G CA 0.330 45.427 45.100 -0.003 0.000 0.764 38 G HN 0.625 nan 8.290 nan 0.000 0.495 39 R N -1.563 118.928 120.500 -0.015 0.000 2.279 39 R HA 0.409 4.749 4.340 -0.001 0.000 0.195 39 R C -0.232 176.053 176.300 -0.025 0.000 0.905 39 R CA 0.398 56.489 56.100 -0.015 0.000 1.044 39 R CB 0.629 30.921 30.300 -0.013 0.000 1.056 39 R HN 0.243 nan 8.270 nan 0.000 0.535 40 D N -0.034 120.342 120.400 -0.041 0.000 2.645 40 D HA 0.298 4.937 4.640 -0.001 0.000 0.228 40 D C -1.254 174.987 176.300 -0.097 0.000 1.148 40 D CA -0.576 53.389 54.000 -0.059 0.000 0.860 40 D CB 2.432 43.199 40.800 -0.055 0.000 1.548 40 D HN 0.055 nan 8.370 nan 0.000 0.460 41 c N 1.803 120.336 118.600 -0.111 0.000 2.255 41 c HA 0.532 5.101 4.570 -0.001 0.000 0.326 41 c C 0.506 174.530 174.090 -0.111 0.000 1.258 41 c CA -0.679 55.558 56.329 -0.153 0.000 1.676 41 c CB -1.065 41.311 42.510 -0.223 0.000 2.314 41 c HN 0.321 nan 8.230 nan 0.000 0.509 42 I N 2.888 123.316 120.570 -0.237 0.000 2.331 42 I HA 0.224 4.393 4.170 -0.001 0.000 0.292 42 I C 0.764 176.819 176.117 -0.105 0.000 0.998 42 I CA 0.300 61.482 61.300 -0.196 0.000 1.267 42 I CB 1.237 39.026 38.000 -0.352 0.000 1.386 42 I HN 0.628 nan 8.210 nan 0.000 0.476 43 S N 5.139 120.822 115.700 -0.028 0.000 2.549 43 S HA 0.116 4.586 4.470 -0.001 0.000 0.286 43 S C 0.194 174.721 174.600 -0.122 0.000 1.314 43 S CA -0.661 57.401 58.200 -0.230 0.000 1.062 43 S CB 0.125 63.214 63.200 -0.185 0.000 0.865 43 S HN 0.678 nan 8.310 nan 0.000 0.498 44 c N 4.624 123.136 118.600 -0.147 0.000 2.705 44 c HA 0.327 4.897 4.570 -0.001 0.000 0.382 44 c C 0.496 174.583 174.090 -0.005 0.000 1.322 44 c CA -0.626 55.691 56.329 -0.019 0.000 2.290 44 c CB -0.305 42.184 42.510 -0.036 0.000 2.650 44 c HN 0.870 nan 8.230 nan 0.000 0.695 45 K N 1.374 121.799 120.400 0.042 0.000 2.253 45 K HA 0.343 4.662 4.320 -0.001 0.000 0.277 45 K C -0.798 175.867 176.600 0.107 0.000 1.053 45 K CA -0.356 55.974 56.287 0.072 0.000 0.892 45 K CB 0.397 32.939 32.500 0.070 0.000 1.102 45 K HN 0.588 nan 8.250 nan 0.000 0.469 46 Y N 2.377 122.676 120.300 -0.001 0.000 2.811 46 Y HA 0.021 4.569 4.550 -0.003 0.000 0.334 46 Y C 1.589 177.498 175.900 0.014 0.000 1.247 46 Y CA 2.191 60.293 58.100 0.004 0.000 1.526 46 Y CB 0.406 38.860 38.460 -0.010 0.000 1.284 46 Y HN 1.049 nan 8.280 nan 0.000 0.586 47 G N 3.302 112.201 108.800 0.164 0.000 2.225 47 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.254 47 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.254 47 G C 0.893 175.842 174.900 0.082 0.000 0.988 47 G CA 0.729 45.917 45.100 0.148 0.000 0.625 47 G HN 0.603 nan 8.290 nan 0.000 0.527 48 Q N -0.130 119.717 119.800 0.078 0.000 2.644 48 Q HA 0.252 4.591 4.340 -0.001 0.000 0.220 48 Q C 0.459 176.512 176.000 0.088 0.000 0.866 48 Q CA 1.199 57.045 55.803 0.072 0.000 0.915 48 Q CB 0.681 29.458 28.738 0.066 0.000 1.191 48 Q HN 0.740 nan 8.270 nan 0.000 0.641 49 D N -1.080 119.374 120.400 0.091 0.000 2.531 49 D HA 0.495 5.135 4.640 -0.001 0.000 0.244 49 D C -0.775 175.606 176.300 0.135 0.000 1.090 49 D CA -0.763 53.299 54.000 0.103 0.000 0.989 49 D CB 1.139 41.953 40.800 0.023 0.000 1.433 49 D HN 0.081 nan 8.370 nan 0.000 0.492 50 Y N -2.347 117.927 120.300 -0.044 0.000 2.764 50 Y HA 0.771 5.320 4.550 -0.001 0.000 0.331 50 Y C -1.685 174.194 175.900 -0.036 0.000 1.280 50 Y CA -1.108 56.948 58.100 -0.073 0.000 1.065 50 Y CB 1.205 39.601 38.460 -0.108 0.000 1.319 50 Y HN 0.768 nan 8.280 nan 0.000 0.453 51 S N -0.886 114.771 115.700 -0.072 0.000 2.548 51 S HA 0.399 4.869 4.470 -0.001 0.000 0.278 51 S C -0.427 174.194 174.600 0.035 0.000 1.150 51 S CA -0.082 58.059 58.200 -0.098 0.000 0.907 51 S CB 1.168 64.324 63.200 -0.072 0.000 1.108 51 S HN 1.552 nan 8.310 nan 0.000 0.459 52 T N -0.860 113.707 114.554 0.021 0.000 3.044 52 T HA 0.339 4.688 4.350 -0.001 0.000 0.260 52 T C 0.116 174.556 174.700 -0.433 0.000 1.019 52 T CA 0.058 62.044 62.100 -0.190 0.000 0.921 52 T CB -0.254 68.472 68.868 -0.237 0.000 1.053 52 T HN 0.791 nan 8.240 nan 0.000 0.533 53 H N -1.190 117.911 119.070 0.053 0.000 2.949 53 H HA 0.295 4.850 4.556 -0.001 0.000 0.356 53 H C -1.077 174.297 175.328 0.076 0.000 1.212 53 H CA -1.299 54.808 56.048 0.098 0.000 1.136 53 H CB 0.549 30.390 29.762 0.132 0.000 1.869 53 H HN 0.197 nan 8.280 nan 0.000 0.556 54 W N 2.646 124.049 121.300 0.171 0.000 2.264 54 W HA 0.072 4.727 4.660 -0.007 0.000 0.331 54 W C 0.712 177.288 176.519 0.094 0.000 1.364 54 W CA 0.650 58.054 57.345 0.098 0.000 1.253 54 W CB 0.094 29.593 29.460 0.063 0.000 1.215 54 W HN 0.672 nan 8.180 nan 0.000 0.561 55 N N -0.070 118.768 118.700 0.230 0.000 3.204 55 N HA 0.462 5.202 4.740 -0.001 0.000 0.285 55 N C -0.779 174.809 175.510 0.130 0.000 1.536 55 N CA -0.787 52.359 53.050 0.160 0.000 0.832 55 N CB 1.591 40.148 38.487 0.117 0.000 1.645 55 N HN 0.217 nan 8.380 nan 0.000 0.586 56 D N -0.949 119.510 120.400 0.098 0.000 2.503 56 D HA 0.202 4.842 4.640 -0.001 0.000 0.218 56 D C -0.236 176.107 176.300 0.072 0.000 1.183 56 D CA -0.336 53.712 54.000 0.081 0.000 0.827 56 D CB -0.092 40.747 40.800 0.065 0.000 1.034 56 D HN 0.399 nan 8.370 nan 0.000 0.510 57 L N 0.642 121.909 121.223 0.073 0.000 2.593 57 L HA -0.057 4.283 4.340 -0.001 0.000 0.287 57 L C 0.879 177.755 176.870 0.009 0.000 1.243 57 L CA -0.261 54.609 54.840 0.050 0.000 0.890 57 L CB 0.696 42.778 42.059 0.039 0.000 1.134 57 L HN 0.053 nan 8.230 nan 0.000 0.502 58 L N 3.736 124.900 121.223 -0.098 0.000 2.558 58 L HA 0.240 4.580 4.340 -0.001 0.000 0.225 58 L C -0.139 175.992 176.870 -1.231 0.000 1.128 58 L CA 0.998 55.581 54.840 -0.428 0.000 0.868 58 L CB -0.261 41.555 42.059 -0.406 0.000 1.006 58 L HN 0.292 nan 8.230 nan 0.000 0.454 59 F N -3.015 116.650 119.950 -0.475 0.000 2.613 59 F HA 0.405 4.934 4.527 0.004 0.000 0.310 59 F C 0.097 175.696 175.800 -0.336 0.000 1.085 59 F CA -1.078 56.606 58.000 -0.527 0.000 0.945 59 F CB 0.870 39.709 39.000 -0.268 0.000 1.298 59 F HN -0.461 nan 8.300 nan 0.000 0.455 60 c N 2.373 120.923 118.600 -0.082 0.000 2.398 60 c HA 0.589 5.159 4.570 -0.001 0.000 0.364 60 c C 0.247 174.248 174.090 -0.149 0.000 1.219 60 c CA -0.939 55.335 56.329 -0.092 0.000 2.312 60 c CB 0.454 42.937 42.510 -0.044 0.000 2.428 60 c HN 0.511 nan 8.230 nan 0.000 0.564 61 L N 2.684 123.693 121.223 -0.356 0.000 2.426 61 L HA 0.311 4.650 4.340 -0.001 0.000 0.271 61 L C 0.761 177.473 176.870 -0.264 0.000 1.169 61 L CA 0.118 54.727 54.840 -0.385 0.000 0.836 61 L CB 0.043 41.726 42.059 -0.627 0.000 1.112 61 L HN 0.612 nan 8.230 nan 0.000 0.465 62 R N 0.984 121.460 120.500 -0.040 0.000 2.340 62 R HA 0.242 4.582 4.340 -0.001 0.000 0.300 62 R C -0.653 175.795 176.300 0.247 0.000 1.069 62 R CA -0.700 55.452 56.100 0.087 0.000 0.984 62 R CB 0.730 31.054 30.300 0.040 0.000 1.003 62 R HN 0.641 nan 8.270 nan 0.000 0.459 63 c N 2.733 121.480 118.600 0.246 0.000 2.596 63 c HA 0.007 4.577 4.570 -0.001 0.000 0.414 63 c C 1.127 175.264 174.090 0.079 0.000 1.396 63 c CA -0.052 56.372 56.329 0.158 0.000 1.698 63 c CB -0.275 42.277 42.510 0.071 0.000 2.572 63 c HN 0.646 nan 8.230 nan 0.000 0.604 64 T N 3.557 118.132 114.554 0.035 0.000 2.900 64 T HA 0.173 4.522 4.350 -0.001 0.000 0.307 64 T C 0.298 175.001 174.700 0.006 0.000 1.065 64 T CA 0.157 62.269 62.100 0.020 0.000 1.105 64 T CB 0.286 69.154 68.868 -0.000 0.000 0.979 64 T HN 0.687 nan 8.240 nan 0.000 0.544 65 R N 1.578 122.083 120.500 0.008 0.000 2.360 65 R HA 0.397 4.737 4.340 -0.001 0.000 0.318 65 R C -0.657 175.642 176.300 -0.002 0.000 0.950 65 R CA -0.671 55.431 56.100 0.003 0.000 0.837 65 R CB 0.328 30.631 30.300 0.006 0.000 1.165 65 R HN 0.709 nan 8.270 nan 0.000 0.458 66 c N 3.632 122.229 118.600 -0.005 0.000 2.665 66 c HA 0.018 4.588 4.570 -0.001 0.000 0.416 66 c C 0.701 174.785 174.090 -0.011 0.000 1.305 66 c CA -0.344 55.980 56.329 -0.008 0.000 1.903 66 c CB -0.521 41.983 42.510 -0.009 0.000 2.704 66 c HN 0.843 nan 8.230 nan 0.000 0.629 67 D N 0.892 121.283 120.400 -0.016 0.000 2.506 67 D HA 0.323 4.962 4.640 -0.001 0.000 0.272 67 D C 1.114 177.402 176.300 -0.022 0.000 1.214 67 D CA -0.094 53.895 54.000 -0.018 0.000 1.067 67 D CB 0.310 41.097 40.800 -0.021 0.000 1.117 67 D HN 0.519 nan 8.370 nan 0.000 0.578 68 S N -1.186 114.501 115.700 -0.022 0.000 2.374 68 S HA -0.130 4.339 4.470 -0.001 0.000 0.227 68 S C 1.957 176.540 174.600 -0.029 0.000 1.037 68 S CA 0.765 58.952 58.200 -0.023 0.000 1.024 68 S CB -1.178 62.010 63.200 -0.021 0.000 0.861 68 S HN 0.718 nan 8.310 nan 0.000 0.456 69 G N 1.176 109.953 108.800 -0.037 0.000 3.383 69 G HA2 0.394 4.354 3.960 -0.001 0.000 0.251 69 G HA3 0.394 4.354 3.960 -0.001 0.000 0.251 69 G C -0.029 174.839 174.900 -0.053 0.000 1.203 69 G CA -0.461 44.612 45.100 -0.045 0.000 0.852 69 G HN 0.554 nan 8.290 nan 0.000 0.531 70 E N -0.823 119.350 120.200 -0.045 0.000 2.359 70 E HA 0.563 4.913 4.350 -0.001 0.000 0.266 70 E C -0.914 175.664 176.600 -0.035 0.000 0.920 70 E CA -1.020 55.351 56.400 -0.049 0.000 0.788 70 E CB 2.818 32.493 29.700 -0.042 0.000 1.279 70 E HN 0.066 nan 8.360 nan 0.000 0.438 71 V N -1.940 117.954 119.914 -0.034 0.000 2.769 71 V HA 0.459 4.578 4.120 -0.001 0.000 0.312 71 V C -0.353 175.736 176.094 -0.008 0.000 1.061 71 V CA -0.913 61.375 62.300 -0.020 0.000 0.931 71 V CB 1.738 33.549 31.823 -0.021 0.000 1.010 71 V HN 0.753 nan 8.190 nan 0.000 0.433 72 E N 2.015 122.214 120.200 -0.001 0.000 2.180 72 E HA 0.215 4.564 4.350 -0.001 0.000 0.283 72 E C 0.316 176.925 176.600 0.015 0.000 1.061 72 E CA -0.505 55.898 56.400 0.005 0.000 0.861 72 E CB 1.504 31.206 29.700 0.003 0.000 1.056 72 E HN 0.807 nan 8.360 nan 0.000 0.407 73 L N 4.220 125.459 121.223 0.027 0.000 2.179 73 L HA 0.035 4.375 4.340 -0.001 0.000 0.208 73 L C -0.000 176.887 176.870 0.029 0.000 1.096 73 L CA 1.044 55.910 54.840 0.043 0.000 0.779 73 L CB 0.232 42.340 42.059 0.081 0.000 0.922 73 L HN 0.546 nan 8.230 nan 0.000 0.443 74 S N -1.239 114.468 115.700 0.012 0.000 2.605 74 S HA 0.494 4.963 4.470 -0.001 0.000 0.279 74 S C -2.998 171.590 174.600 -0.019 0.000 1.166 74 S CA -1.184 57.016 58.200 0.000 0.000 0.975 74 S CB 1.302 64.498 63.200 -0.007 0.000 1.111 74 S HN -0.032 nan 8.310 nan 0.000 0.465 75 P HA 0.142 nan 4.420 nan 0.000 0.271 75 P C 0.055 177.309 177.300 -0.077 0.000 1.233 75 P CA -0.314 62.778 63.100 -0.013 0.000 0.789 75 P CB 0.462 32.189 31.700 0.045 0.000 0.951 76 c N 2.795 121.331 118.600 -0.107 0.000 2.576 76 c HA 0.381 4.950 4.570 -0.001 0.000 0.401 76 c C 1.056 174.931 174.090 -0.358 0.000 1.314 76 c CA 0.404 56.606 56.329 -0.213 0.000 1.855 76 c CB -1.406 41.010 42.510 -0.156 0.000 2.537 76 c HN 0.764 nan 8.230 nan 0.000 0.578 77 T N 1.334 115.614 114.554 -0.458 0.000 2.938 77 T HA 0.403 4.752 4.350 -0.001 0.000 0.285 77 T C 1.110 175.513 174.700 -0.494 0.000 1.028 77 T CA 0.232 61.853 62.100 -0.798 0.000 1.005 77 T CB 1.233 69.808 68.868 -0.489 0.000 1.157 77 T HN 0.747 nan 8.240 nan 0.000 0.550 78 T N -1.913 112.354 114.554 -0.479 0.000 3.077 78 T HA -0.029 4.321 4.350 -0.001 0.000 0.269 78 T C 1.497 176.162 174.700 -0.058 0.000 1.146 78 T CA 1.359 63.355 62.100 -0.172 0.000 1.091 78 T CB -1.026 67.757 68.868 -0.141 0.000 0.892 78 T HN 0.901 nan 8.240 nan 0.000 0.533 79 T N -2.689 111.814 114.554 -0.086 0.000 2.958 79 T HA 0.372 4.721 4.350 -0.001 0.000 0.256 79 T C 0.576 175.256 174.700 -0.034 0.000 0.983 79 T CA -0.626 61.453 62.100 -0.034 0.000 0.924 79 T CB 0.408 69.236 68.868 -0.068 0.000 1.136 79 T HN 0.292 nan 8.240 nan 0.000 0.506 80 R N 1.222 121.632 120.500 -0.149 0.000 2.628 80 R HA 0.524 4.863 4.340 -0.001 0.000 0.288 80 R C -1.430 174.554 176.300 -0.526 0.000 0.980 80 R CA -0.691 55.255 56.100 -0.256 0.000 0.891 80 R CB 1.426 31.619 30.300 -0.179 0.000 1.188 80 R HN 0.085 nan 8.270 nan 0.000 0.450 81 N N 0.653 118.875 118.700 -0.795 0.000 2.503 81 N HA 0.090 4.829 4.740 -0.001 0.000 0.267 81 N C -0.781 174.477 175.510 -0.421 0.000 1.214 81 N CA 0.225 52.697 53.050 -0.964 0.000 0.959 81 N CB 1.042 38.956 38.487 -0.953 0.000 1.142 81 N HN 0.428 nan 8.380 nan 0.000 0.455 82 T N 0.751 115.125 114.554 -0.301 0.000 2.939 82 T HA 0.094 4.444 4.350 -0.001 0.000 0.319 82 T C -0.064 174.573 174.700 -0.105 0.000 1.082 82 T CA -0.065 61.944 62.100 -0.152 0.000 1.133 82 T CB 0.220 69.033 68.868 -0.092 0.000 1.019 82 T HN 0.205 nan 8.240 nan 0.000 0.548 83 V N 2.445 122.327 119.914 -0.054 0.000 2.409 83 V HA 0.327 4.446 4.120 -0.001 0.000 0.291 83 V C 0.167 176.273 176.094 0.019 0.000 1.020 83 V CA -0.862 61.433 62.300 -0.008 0.000 0.848 83 V CB 1.126 32.955 31.823 0.010 0.000 0.990 83 V HN 1.091 nan 8.190 nan 0.000 0.430 84 c N 4.183 122.803 118.600 0.033 0.000 2.397 84 c HA 0.789 5.358 4.570 -0.001 0.000 0.343 84 c C -0.015 174.107 174.090 0.054 0.000 1.188 84 c CA -0.605 55.741 56.329 0.029 0.000 1.992 84 c CB 1.266 43.781 42.510 0.009 0.000 2.358 84 c HN 0.937 nan 8.230 nan 0.000 0.518 85 Q N 0.672 120.478 119.800 0.010 0.000 2.315 85 Q HA 0.454 4.794 4.340 -0.001 0.000 0.273 85 Q C -1.123 174.803 176.000 -0.123 0.000 1.053 85 Q CA -0.404 55.371 55.803 -0.047 0.000 0.817 85 Q CB 1.545 30.271 28.738 -0.019 0.000 1.326 85 Q HN 0.889 nan 8.270 nan 0.000 0.423 86 c N 2.507 120.980 118.600 -0.211 0.000 2.703 86 c HA 0.079 4.649 4.570 -0.001 0.000 0.411 86 c C 0.746 174.737 174.090 -0.165 0.000 1.290 86 c CA 0.061 56.282 56.329 -0.180 0.000 2.054 86 c CB -0.065 42.323 42.510 -0.203 0.000 2.732 86 c HN 0.839 nan 8.230 nan 0.000 0.650 87 E N 0.744 120.878 120.200 -0.110 0.000 2.392 87 E HA 0.067 4.416 4.350 -0.001 0.000 0.259 87 E C 0.211 176.759 176.600 -0.085 0.000 1.108 87 E CA -0.130 56.220 56.400 -0.084 0.000 0.916 87 E CB 0.448 30.113 29.700 -0.058 0.000 0.989 87 E HN 0.681 nan 8.360 nan 0.000 0.432 88 E N 0.960 121.120 120.200 -0.068 0.000 2.529 88 E HA -0.076 4.274 4.350 -0.001 0.000 0.259 88 E C 0.443 177.022 176.600 -0.035 0.000 0.966 88 E CA 0.987 57.354 56.400 -0.056 0.000 0.937 88 E CB 0.052 29.729 29.700 -0.039 0.000 0.923 88 E HN 0.752 nan 8.360 nan 0.000 0.468 89 G N 3.137 111.922 108.800 -0.024 0.000 2.213 89 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.236 89 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.236 89 G C 0.247 175.172 174.900 0.041 0.000 0.991 89 G CA 0.362 45.464 45.100 0.004 0.000 0.629 89 G HN 0.857 nan 8.290 nan 0.000 0.517 90 T N -0.981 113.587 114.554 0.022 0.000 2.924 90 T HA 0.848 5.197 4.350 -0.001 0.000 0.291 90 T C -0.467 174.281 174.700 0.080 0.000 1.045 90 T CA -0.246 61.881 62.100 0.044 0.000 1.015 90 T CB 2.598 71.435 68.868 -0.051 0.000 1.103 90 T HN 1.600 nan 8.240 nan 0.000 0.496 91 F N -1.040 118.844 119.950 -0.110 0.000 2.626 91 F HA 0.893 5.420 4.527 -0.001 0.000 0.311 91 F C -0.811 174.935 175.800 -0.089 0.000 1.088 91 F CA -1.540 56.380 58.000 -0.134 0.000 0.949 91 F CB 1.680 40.629 39.000 -0.086 0.000 1.322 91 F HN 0.778 nan 8.300 nan 0.000 0.461 92 R N 1.309 121.789 120.500 -0.033 0.000 2.750 92 R HA 0.553 4.893 4.340 -0.001 0.000 0.281 92 R C -1.288 175.115 176.300 0.172 0.000 0.972 92 R CA -0.677 55.385 56.100 -0.064 0.000 0.912 92 R CB 1.964 32.240 30.300 -0.041 0.000 1.187 92 R HN 0.890 nan 8.270 nan 0.000 0.464 93 E N 1.856 122.136 120.200 0.133 0.000 2.449 93 E HA 0.033 4.382 4.350 -0.001 0.000 0.278 93 E C -0.028 176.644 176.600 0.120 0.000 0.992 93 E CA -0.254 56.267 56.400 0.202 0.000 0.807 93 E CB 1.382 31.264 29.700 0.302 0.000 1.350 93 E HN 0.781 nan 8.360 nan 0.000 0.462 94 E N 1.251 121.518 120.200 0.112 0.000 2.136 94 E HA -0.257 4.093 4.350 -0.001 0.000 0.202 94 E C 0.362 176.995 176.600 0.055 0.000 1.019 94 E CA 2.048 58.493 56.400 0.076 0.000 0.819 94 E CB -0.062 29.677 29.700 0.065 0.000 0.739 94 E HN 0.346 nan 8.360 nan 0.000 0.458 95 D N 0.340 120.774 120.400 0.056 0.000 2.328 95 D HA 0.044 4.683 4.640 -0.001 0.000 0.221 95 D C -0.038 176.274 176.300 0.020 0.000 1.072 95 D CA 0.687 54.709 54.000 0.037 0.000 0.850 95 D CB 0.678 41.502 40.800 0.039 0.000 0.922 95 D HN 0.214 nan 8.370 nan 0.000 0.516 96 S N -0.163 115.546 115.700 0.015 0.000 2.407 96 S HA 0.311 4.781 4.470 -0.001 0.000 0.166 96 S C -2.462 172.117 174.600 -0.034 0.000 1.445 96 S CA -0.917 57.266 58.200 -0.029 0.000 1.260 96 S CB 1.527 64.680 63.200 -0.078 0.000 1.401 96 S HN -0.150 nan 8.310 nan 0.000 0.379 97 P HA 0.286 nan 4.420 nan 0.000 0.261 97 P C 0.890 178.181 177.300 -0.015 0.000 1.268 97 P CA 0.206 63.306 63.100 0.000 0.000 0.833 97 P CB 0.398 32.110 31.700 0.021 0.000 1.231 98 E N -0.770 119.411 120.200 -0.030 0.000 2.216 98 E HA 0.171 4.520 4.350 -0.001 0.000 0.192 98 E C 0.487 177.058 176.600 -0.048 0.000 0.973 98 E CA 0.653 57.034 56.400 -0.032 0.000 0.851 98 E CB 0.195 29.878 29.700 -0.029 0.000 0.804 98 E HN 0.214 nan 8.360 nan 0.000 0.477 99 M N -0.145 119.410 119.600 -0.074 0.000 2.322 99 M HA 0.257 4.737 4.480 -0.001 0.000 0.286 99 M C -1.503 174.709 176.300 -0.148 0.000 1.111 99 M CA -0.329 54.915 55.300 -0.093 0.000 0.941 99 M CB 1.494 34.044 32.600 -0.084 0.000 1.671 99 M HN -0.187 nan 8.290 nan 0.000 0.470 100 c N 3.884 122.395 118.600 -0.149 0.000 2.642 100 c HA 0.411 4.980 4.570 -0.001 0.000 0.420 100 c C 0.437 174.373 174.090 -0.256 0.000 1.349 100 c CA -0.190 56.014 56.329 -0.208 0.000 1.821 100 c CB -0.846 41.575 42.510 -0.149 0.000 2.637 100 c HN 0.811 nan 8.230 nan 0.000 0.605 101 R N 1.502 121.736 120.500 -0.444 0.000 2.732 101 R HA 0.423 4.763 4.340 -0.001 0.000 0.278 101 R C -0.520 175.639 176.300 -0.235 0.000 0.976 101 R CA -0.719 55.127 56.100 -0.425 0.000 0.963 101 R CB 1.229 31.095 30.300 -0.722 0.000 1.150 101 R HN 0.610 nan 8.270 nan 0.000 0.478 102 K N 1.224 121.590 120.400 -0.056 0.000 2.339 102 K HA 0.152 4.472 4.320 -0.001 0.000 0.286 102 K C -0.325 176.410 176.600 0.226 0.000 1.050 102 K CA -0.314 56.013 56.287 0.067 0.000 0.956 102 K CB 0.697 33.218 32.500 0.034 0.000 0.990 102 K HN 0.481 nan 8.250 nan 0.000 0.475 103 c N 2.691 121.446 118.600 0.257 0.000 2.689 103 c HA 0.117 4.686 4.570 -0.001 0.000 0.409 103 c C 0.909 175.055 174.090 0.093 0.000 1.293 103 c CA -0.451 55.996 56.329 0.198 0.000 2.136 103 c CB -0.307 42.245 42.510 0.070 0.000 2.719 103 c HN 0.755 nan 8.230 nan 0.000 0.644 104 R N 1.077 121.604 120.500 0.044 0.000 2.594 104 R HA 0.186 4.526 4.340 -0.001 0.000 0.272 104 R C 1.506 177.807 176.300 0.002 0.000 1.074 104 R CA 0.453 56.566 56.100 0.021 0.000 1.105 104 R CB 0.460 30.762 30.300 0.002 0.000 1.008 104 R HN 0.937 nan 8.270 nan 0.000 0.472 105 T N -1.709 112.847 114.554 0.003 0.000 3.067 105 T HA 0.200 4.549 4.350 -0.001 0.000 0.257 105 T C 0.861 175.554 174.700 -0.012 0.000 1.105 105 T CA 0.348 62.446 62.100 -0.004 0.000 1.104 105 T CB 0.378 69.246 68.868 0.000 0.000 0.925 105 T HN 0.615 nan 8.240 nan 0.000 0.498 106 G N -0.719 108.073 108.800 -0.014 0.000 2.677 106 G HA2 0.490 4.450 3.960 -0.001 0.000 0.291 106 G HA3 0.490 4.450 3.960 -0.001 0.000 0.291 106 G C -1.128 173.756 174.900 -0.026 0.000 1.435 106 G CA -0.832 44.256 45.100 -0.020 0.000 0.826 106 G HN 0.332 nan 8.290 nan 0.000 0.491 107 c N 0.966 119.545 118.600 -0.035 0.000 2.604 107 c HA 0.516 5.085 4.570 -0.001 0.000 0.396 107 c C -1.060 173.005 174.090 -0.040 0.000 1.282 107 c CA -0.495 55.806 56.329 -0.046 0.000 2.292 107 c CB 0.409 42.880 42.510 -0.064 0.000 2.633 107 c HN 0.619 nan 8.230 nan 0.000 0.620 108 P HA 0.066 nan 4.420 nan 0.000 0.273 108 P C -0.058 177.223 177.300 -0.031 0.000 1.252 108 P CA -0.277 62.807 63.100 -0.027 0.000 0.809 108 P CB 0.327 32.014 31.700 -0.023 0.000 1.017 109 R N 0.609 121.103 120.500 -0.010 0.000 2.502 109 R HA 0.175 4.515 4.340 -0.001 0.000 0.292 109 R C 0.729 177.023 176.300 -0.010 0.000 0.998 109 R CA 1.033 57.131 56.100 -0.004 0.000 1.056 109 R CB -0.903 29.404 30.300 0.013 0.000 0.939 109 R HN 0.798 nan 8.270 nan 0.000 0.411 110 G N 4.370 113.161 108.800 -0.016 0.000 2.393 110 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.299 110 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.299 110 G C -0.172 174.687 174.900 -0.069 0.000 0.990 110 G CA 0.639 45.728 45.100 -0.019 0.000 1.118 110 G HN 0.506 nan 8.290 nan 0.000 0.513 111 M N -1.228 118.303 119.600 -0.115 0.000 2.619 111 M HA 0.635 5.114 4.480 -0.001 0.000 0.297 111 M C -0.272 175.951 176.300 -0.128 0.000 1.229 111 M CA -0.985 54.188 55.300 -0.213 0.000 0.860 111 M CB 2.750 35.172 32.600 -0.296 0.000 1.741 111 M HN 0.133 nan 8.290 nan 0.000 0.462 112 V N 1.807 121.647 119.914 -0.124 0.000 2.715 112 V HA 0.471 4.590 4.120 -0.001 0.000 0.310 112 V C -0.813 175.240 176.094 -0.068 0.000 1.054 112 V CA -0.665 61.591 62.300 -0.075 0.000 0.928 112 V CB 2.058 33.851 31.823 -0.050 0.000 1.007 112 V HN 0.800 nan 8.190 nan 0.000 0.437 113 K N 3.902 124.271 120.400 -0.051 0.000 2.297 113 K HA 0.406 4.726 4.320 -0.001 0.000 0.286 113 K C 0.201 176.780 176.600 -0.036 0.000 1.053 113 K CA 0.080 56.340 56.287 -0.046 0.000 0.940 113 K CB 1.351 33.827 32.500 -0.040 0.000 1.019 113 K HN 0.746 nan 8.250 nan 0.000 0.475 114 V N 0.452 120.344 119.914 -0.036 0.000 3.432 114 V HA 0.460 4.580 4.120 -0.001 0.000 0.298 114 V C 0.219 176.299 176.094 -0.023 0.000 1.464 114 V CA 0.034 62.319 62.300 -0.025 0.000 1.046 114 V CB 0.646 32.456 31.823 -0.022 0.000 0.887 114 V HN 0.679 nan 8.190 nan 0.000 0.441 115 G N -0.361 108.420 108.800 -0.031 0.000 2.760 115 G HA2 0.540 4.500 3.960 -0.001 0.000 0.296 115 G HA3 0.540 4.500 3.960 -0.001 0.000 0.296 115 G C -1.786 173.090 174.900 -0.040 0.000 1.427 115 G CA -0.442 44.640 45.100 -0.030 0.000 1.109 115 G HN 0.028 nan 8.290 nan 0.000 0.553 116 D N -0.020 120.363 120.400 -0.029 0.000 2.383 116 D HA 0.304 4.943 4.640 -0.001 0.000 0.248 116 D C 0.512 176.782 176.300 -0.050 0.000 1.170 116 D CA -0.110 53.870 54.000 -0.033 0.000 0.977 116 D CB 1.858 42.650 40.800 -0.013 0.000 1.120 116 D HN 0.443 nan 8.370 nan 0.000 0.481 117 c N 1.530 120.094 118.600 -0.059 0.000 2.632 117 c HA 0.484 5.053 4.570 -0.001 0.000 0.415 117 c C 0.549 174.614 174.090 -0.042 0.000 1.332 117 c CA 0.128 56.409 56.329 -0.080 0.000 1.874 117 c CB -1.525 40.952 42.510 -0.054 0.000 2.596 117 c HN 0.648 nan 8.230 nan 0.000 0.590 118 T N 3.451 117.980 114.554 -0.042 0.000 2.865 118 T HA 0.585 4.934 4.350 -0.001 0.000 0.294 118 T C -2.273 172.340 174.700 -0.145 0.000 1.119 118 T CA -1.171 60.908 62.100 -0.034 0.000 1.007 118 T CB 1.836 70.797 68.868 0.155 0.000 1.225 118 T HN 0.386 nan 8.240 nan 0.000 0.515 119 P HA 0.071 nan 4.420 nan 0.000 0.239 119 P C 0.134 176.965 177.300 -0.781 0.000 1.184 119 P CA 0.616 63.257 63.100 -0.764 0.000 0.760 119 P CB 0.018 30.982 31.700 -1.227 0.000 0.884 120 W N 0.384 121.758 121.300 0.124 0.000 2.714 120 W HA 0.266 4.925 4.660 -0.001 0.000 0.353 120 W C 0.373 176.968 176.519 0.127 0.000 0.999 120 W CA -0.049 57.371 57.345 0.125 0.000 1.629 120 W CB 0.154 29.652 29.460 0.064 0.000 1.106 120 W HN 0.006 nan 8.180 nan 0.000 0.545 121 S N -0.467 115.342 115.700 0.182 0.000 2.552 121 S HA 0.274 4.743 4.470 -0.001 0.000 0.272 121 S C -1.299 172.911 174.600 -0.650 0.000 1.150 121 S CA -0.638 57.484 58.200 -0.129 0.000 0.849 121 S CB 2.848 66.028 63.200 -0.034 0.000 1.113 121 S HN -0.139 nan 8.310 nan 0.000 0.458 122 D N 0.794 120.489 120.400 -1.174 0.000 2.433 122 D HA 0.425 5.064 4.640 -0.001 0.000 0.255 122 D C 0.642 176.676 176.300 -0.443 0.000 1.226 122 D CA -0.833 52.493 54.000 -1.122 0.000 1.015 122 D CB 0.607 40.818 40.800 -0.982 0.000 1.091 122 D HN 0.779 nan 8.370 nan 0.000 0.527 123 I N -1.707 118.696 120.570 -0.278 0.000 2.836 123 I HA 0.260 4.429 4.170 -0.001 0.000 0.285 123 I C 0.143 176.180 176.117 -0.133 0.000 1.174 123 I CA -0.341 60.867 61.300 -0.153 0.000 1.405 123 I CB 0.579 38.518 38.000 -0.101 0.000 1.385 123 I HN 0.231 nan 8.210 nan 0.000 0.594 124 E N 4.837 124.982 120.200 -0.092 0.000 2.158 124 E HA 0.465 4.815 4.350 -0.001 0.000 0.271 124 E C -1.657 174.907 176.600 -0.061 0.000 0.911 124 E CA -0.769 55.588 56.400 -0.071 0.000 0.767 124 E CB 1.553 31.221 29.700 -0.053 0.000 1.120 124 E HN 0.811 nan 8.360 nan 0.000 0.405 125 c N 3.783 122.346 118.600 -0.062 0.000 2.456 125 c HA 0.705 5.275 4.570 -0.001 0.000 0.325 125 c C -0.026 174.014 174.090 -0.083 0.000 1.217 125 c CA -0.734 55.547 56.329 -0.078 0.000 1.687 125 c CB 0.945 43.401 42.510 -0.091 0.000 2.270 125 c HN 0.600 nan 8.230 nan 0.000 0.499 126 V N 1.307 121.158 119.914 -0.105 0.000 3.164 126 V HA 0.619 4.738 4.120 -0.001 0.000 0.313 126 V C -0.964 175.018 176.094 -0.186 0.000 1.188 126 V CA -0.331 61.921 62.300 -0.081 0.000 1.058 126 V CB 2.433 34.242 31.823 -0.024 0.000 1.110 126 V HN 1.015 nan 8.190 nan 0.000 0.453 127 H N 0.495 119.563 119.070 -0.004 0.000 2.615 127 H HA 0.563 5.119 4.556 -0.001 0.000 0.346 127 H C -0.275 175.051 175.328 -0.003 0.000 1.200 127 H CA -0.582 55.464 56.048 -0.003 0.000 1.264 127 H CB 1.459 31.220 29.762 -0.002 0.000 1.699 127 H HN 0.558 nan 8.280 nan 0.000 0.567 128 K N 0.000 120.509 120.400 0.181 0.000 2.780 128 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.343 56.287 0.094 0.000 0.838 128 K CB 0.000 32.546 32.500 0.077 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543