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 2h4c_1_H DATA FIRST_RESID 1 DATA SEQUENCE NLFQFARLID AKQEXAFSFF KYISYGcYcG WGGQGTPKDA TDRCcFVHDc DATA SEQUENCE cYARVKXGCX NXXXXXXPKL VEYSYSYRTG KIVCGGXDDP CLRAVCEcDR DATA SEQUENCE VAAICFRENM NTYDKKYMLY SIXFDcKEES DQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.688 175.510 0.296 0.000 1.280 1 N CA 0.000 53.149 53.050 0.165 0.000 0.885 1 N CB 0.000 38.558 38.487 0.118 0.000 1.341 2 L N -0.961 120.415 121.223 0.255 0.000 2.217 2 L HA 0.122 4.463 4.340 0.001 0.000 0.211 2 L C 1.274 178.248 176.870 0.173 0.000 1.107 2 L CA 1.076 56.085 54.840 0.280 0.000 0.783 2 L CB -0.545 41.606 42.059 0.153 0.000 0.919 2 L HN 0.374 nan 8.230 nan 0.000 0.442 3 F N 0.784 120.808 119.950 0.124 0.000 2.146 3 F HA -0.193 4.334 4.527 0.001 0.000 0.298 3 F C 2.724 178.520 175.800 -0.006 0.000 1.096 3 F CA 1.326 59.349 58.000 0.039 0.000 1.275 3 F CB -0.411 38.602 39.000 0.023 0.000 1.008 3 F HN 0.114 nan 8.300 nan 0.000 0.480 4 Q N -1.338 118.601 119.800 0.232 0.000 2.083 4 Q HA -0.175 4.165 4.340 0.001 0.000 0.198 4 Q C 2.182 178.343 176.000 0.268 0.000 0.969 4 Q CA 1.199 57.088 55.803 0.143 0.000 0.838 4 Q CB -0.586 28.057 28.738 -0.158 0.000 0.900 4 Q HN 0.358 nan 8.270 nan 0.000 0.436 5 F N 1.934 122.003 119.950 0.199 0.000 2.126 5 F HA -0.136 4.391 4.527 0.001 0.000 0.299 5 F C 2.107 177.932 175.800 0.042 0.000 1.096 5 F CA 1.277 59.394 58.000 0.195 0.000 1.255 5 F CB -0.712 38.447 39.000 0.265 0.000 0.997 5 F HN -0.007 nan 8.300 nan 0.000 0.479 6 A N 0.338 123.091 122.820 -0.113 0.000 2.015 6 A HA -0.136 4.184 4.320 0.001 0.000 0.219 6 A C 2.409 179.675 177.584 -0.529 0.000 1.163 6 A CA 1.297 53.043 52.037 -0.485 0.000 0.646 6 A CB -0.633 17.929 19.000 -0.729 0.000 0.806 6 A HN 0.441 nan 8.150 nan 0.000 0.448 7 R N -0.928 119.386 120.500 -0.309 0.000 2.119 7 R HA 0.162 4.503 4.340 0.001 0.000 0.222 7 R C 1.780 177.918 176.300 -0.270 0.000 1.088 7 R CA 0.762 56.687 56.100 -0.292 0.000 0.984 7 R CB -0.226 29.981 30.300 -0.155 0.000 0.884 7 R HN 0.488 nan 8.270 nan 0.000 0.447 8 L N 0.196 121.310 121.223 -0.182 0.000 2.179 8 L HA -0.061 4.280 4.340 0.001 0.000 0.208 8 L C 2.216 179.036 176.870 -0.084 0.000 1.096 8 L CA 0.768 55.500 54.840 -0.181 0.000 0.779 8 L CB -0.171 41.856 42.059 -0.052 0.000 0.922 8 L HN 0.173 nan 8.230 nan 0.000 0.443 9 I N 0.047 120.592 120.570 -0.042 0.000 2.142 9 I HA -0.322 3.849 4.170 0.001 0.000 0.240 9 I C 2.169 178.244 176.117 -0.070 0.000 1.078 9 I CA 1.438 62.733 61.300 -0.008 0.000 1.343 9 I CB -0.321 37.589 38.000 -0.150 0.000 1.046 9 I HN 0.311 nan 8.210 nan 0.000 0.405 10 D N 1.198 121.494 120.400 -0.174 0.000 2.078 10 D HA -0.164 4.476 4.640 0.001 0.000 0.193 10 D C 2.224 178.385 176.300 -0.232 0.000 0.990 10 D CA 1.594 55.477 54.000 -0.195 0.000 0.827 10 D CB -0.457 40.160 40.800 -0.306 0.000 0.975 10 D HN 0.321 nan 8.370 nan 0.000 0.451 11 A N 0.572 123.193 122.820 -0.332 0.000 2.038 11 A HA -0.277 4.043 4.320 0.001 0.000 0.224 11 A C 1.963 179.229 177.584 -0.530 0.000 1.190 11 A CA 2.045 53.751 52.037 -0.552 0.000 0.668 11 A CB -0.523 18.036 19.000 -0.734 0.000 0.820 11 A HN 0.191 nan 8.150 nan 0.000 0.474 12 K N -1.899 118.352 120.400 -0.248 0.000 2.414 12 K HA 0.232 4.552 4.320 0.001 0.000 0.204 12 K C 1.232 177.830 176.600 -0.002 0.000 1.026 12 K CA 0.163 56.407 56.287 -0.072 0.000 1.108 12 K CB 0.302 32.818 32.500 0.027 0.000 0.855 12 K HN 0.647 nan 8.250 nan 0.000 0.517 13 Q N -1.001 118.777 119.800 -0.036 0.000 2.427 13 Q HA 0.191 4.531 4.340 0.001 0.000 0.249 13 Q C -0.546 175.433 176.000 -0.036 0.000 0.783 13 Q CA 0.004 55.803 55.803 -0.006 0.000 0.978 13 Q CB 1.625 30.375 28.738 0.020 0.000 1.273 13 Q HN 0.097 nan 8.270 nan 0.000 0.524 17 F N 0.276 120.186 119.950 -0.066 0.000 2.914 17 F HA -0.272 4.256 4.527 0.001 0.000 0.304 17 F C 1.681 177.333 175.800 -0.246 0.000 0.712 17 F CA 1.083 58.920 58.000 -0.270 0.000 1.211 17 F CB -2.240 36.326 39.000 -0.724 0.000 1.515 17 F HN 0.475 nan 8.300 nan 0.000 0.350 18 S N 0.337 116.075 115.700 0.064 0.000 2.402 18 S HA -0.145 4.325 4.470 0.001 0.000 0.229 18 S C 1.768 176.318 174.600 -0.083 0.000 1.021 18 S CA 1.363 59.534 58.200 -0.049 0.000 0.974 18 S CB -0.441 62.731 63.200 -0.047 0.000 0.800 18 S HN 0.577 nan 8.310 nan 0.000 0.484 19 F N 0.626 120.454 119.950 -0.203 0.000 2.307 19 F HA 0.048 4.575 4.527 0.001 0.000 0.301 19 F C 1.572 177.347 175.800 -0.041 0.000 1.076 19 F CA 0.210 58.128 58.000 -0.137 0.000 1.383 19 F CB -1.676 37.254 39.000 -0.117 0.000 1.055 19 F HN 0.179 nan 8.300 nan 0.000 0.526 20 F N 1.996 121.451 119.950 -0.824 0.000 2.271 20 F HA -0.233 4.295 4.527 0.001 0.000 0.302 20 F C 2.207 177.727 175.800 -0.467 0.000 1.063 20 F CA 1.136 58.715 58.000 -0.701 0.000 1.362 20 F CB -0.164 38.532 39.000 -0.507 0.000 1.060 20 F HN 0.211 nan 8.300 nan 0.000 0.521 21 K N -1.228 118.929 120.400 -0.406 0.000 2.367 21 K HA -0.016 4.304 4.320 0.001 0.000 0.194 21 K C 0.156 176.540 176.600 -0.360 0.000 1.027 21 K CA 0.413 56.428 56.287 -0.452 0.000 1.075 21 K CB -0.137 31.930 32.500 -0.721 0.000 0.845 21 K HN 0.206 nan 8.250 nan 0.000 0.529 22 Y N 0.992 121.253 120.300 -0.066 0.000 2.524 22 Y HA 0.257 4.807 4.550 0.001 0.000 0.266 22 Y C 1.609 177.547 175.900 0.062 0.000 1.180 22 Y CA -1.262 56.822 58.100 -0.026 0.000 1.244 22 Y CB -0.023 38.293 38.460 -0.240 0.000 1.125 22 Y HN -0.074 nan 8.280 nan 0.000 0.524 23 I N -0.389 120.238 120.570 0.094 0.000 2.185 23 I HA -0.273 3.898 4.170 0.001 0.000 0.246 23 I C 0.735 176.972 176.117 0.201 0.000 1.088 23 I CA 1.736 63.094 61.300 0.096 0.000 1.347 23 I CB -0.465 37.510 38.000 -0.043 0.000 1.041 23 I HN 0.205 nan 8.210 nan 0.000 0.415 24 S N -1.180 114.641 115.700 0.202 0.000 2.333 24 S HA 0.316 4.787 4.470 0.001 0.000 0.250 24 S C -1.184 173.562 174.600 0.244 0.000 0.959 24 S CA -0.557 57.784 58.200 0.235 0.000 1.037 24 S CB 0.024 63.307 63.200 0.138 0.000 1.215 24 S HN 0.187 nan 8.310 nan 0.000 0.410 25 Y N 3.761 124.134 120.300 0.122 0.000 2.609 25 Y HA 0.651 5.201 4.550 0.001 0.000 0.342 25 Y C 0.705 176.606 175.900 0.001 0.000 1.058 25 Y CA 0.711 58.834 58.100 0.040 0.000 1.055 25 Y CB 1.372 39.913 38.460 0.136 0.000 1.292 25 Y HN 1.090 nan 8.280 nan 0.000 0.476 26 G N 1.520 109.811 108.800 -0.848 0.000 2.578 26 G HA2 -0.354 3.606 3.960 0.001 0.000 0.313 26 G HA3 -0.354 3.606 3.960 0.001 0.000 0.313 26 G C 0.777 175.699 174.900 0.037 0.000 1.324 26 G CA 0.373 45.131 45.100 -0.569 0.000 0.955 26 G HN 1.047 nan 8.290 nan 0.000 0.541 27 c N -2.015 116.656 118.600 0.118 0.000 2.793 27 c HA 0.248 4.818 4.570 0.001 0.000 0.285 27 c C 2.505 176.592 174.090 -0.005 0.000 1.325 27 c CA 1.687 58.053 56.329 0.061 0.000 1.694 27 c CB -1.445 41.040 42.510 -0.041 0.000 2.151 27 c HN 0.567 nan 8.230 nan 0.000 0.532 28 Y N 0.620 121.009 120.300 0.147 0.000 2.263 28 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 28 Y C 1.873 177.905 175.900 0.221 0.000 1.130 28 Y CA 0.312 58.529 58.100 0.195 0.000 1.179 28 Y CB -0.908 37.702 38.460 0.249 0.000 0.998 28 Y HN 0.238 nan 8.280 nan 0.000 0.532 29 c N 1.986 120.821 118.600 0.391 0.000 2.677 29 c HA 0.393 4.963 4.570 0.001 0.000 0.398 29 c C 1.380 175.681 174.090 0.352 0.000 1.378 29 c CA 0.883 57.447 56.329 0.392 0.000 1.543 29 c CB -1.750 41.062 42.510 0.503 0.000 2.356 29 c HN 0.890 nan 8.230 nan 0.000 0.609 30 G N 3.493 112.489 108.800 0.327 0.000 2.893 30 G HA2 -0.168 3.792 3.960 0.001 0.000 0.222 30 G HA3 -0.168 3.792 3.960 0.001 0.000 0.222 30 G C -0.929 174.202 174.900 0.385 0.000 1.345 30 G CA -0.345 44.984 45.100 0.381 0.000 1.129 30 G HN 0.519 nan 8.290 nan 0.000 0.560 31 W N 3.263 124.624 121.300 0.102 0.000 1.967 31 W HA 0.685 5.346 4.660 0.001 0.000 0.296 31 W C 0.734 177.277 176.519 0.041 0.000 0.817 31 W CA 0.120 57.510 57.345 0.074 0.000 1.981 31 W CB 0.787 30.284 29.460 0.062 0.000 2.207 31 W HN 0.873 nan 8.180 nan 0.000 0.374 32 G N -0.197 108.698 108.800 0.157 0.000 3.341 32 G HA2 0.582 4.542 3.960 0.001 0.000 0.177 32 G HA3 0.582 4.542 3.960 0.001 0.000 0.177 32 G C 0.581 175.432 174.900 -0.081 0.000 1.236 32 G CA -0.106 44.993 45.100 -0.002 0.000 0.888 32 G HN 0.631 nan 8.290 nan 0.000 0.644 33 G N -1.163 107.455 108.800 -0.302 0.000 2.161 33 G HA2 0.219 4.179 3.960 0.001 0.000 0.140 33 G HA3 0.219 4.179 3.960 0.001 0.000 0.140 33 G C -0.188 174.613 174.900 -0.166 0.000 1.040 33 G CA 0.522 45.519 45.100 -0.172 0.000 0.735 33 G HN 1.366 nan 8.290 nan 0.000 0.496 34 Q N -1.347 118.239 119.800 -0.356 0.000 2.429 34 Q HA 0.581 4.922 4.340 0.001 0.000 0.247 34 Q C -0.055 175.836 176.000 -0.182 0.000 0.915 34 Q CA -0.239 55.471 55.803 -0.155 0.000 0.971 34 Q CB 1.640 30.329 28.738 -0.082 0.000 1.468 34 Q HN 1.914 nan 8.270 nan 0.000 0.439 35 G N 1.038 109.826 108.800 -0.020 0.000 2.270 35 G HA2 0.139 4.099 3.960 0.001 0.000 0.268 35 G HA3 0.139 4.099 3.960 0.001 0.000 0.268 35 G C -1.313 173.626 174.900 0.065 0.000 1.312 35 G CA -0.302 44.792 45.100 -0.010 0.000 1.050 35 G HN 0.635 nan 8.290 nan 0.000 0.474 36 T N 2.643 117.190 114.554 -0.013 0.000 2.841 36 T HA 0.628 4.979 4.350 0.001 0.000 0.285 36 T C -2.686 171.968 174.700 -0.075 0.000 0.991 36 T CA -0.677 61.355 62.100 -0.113 0.000 0.966 36 T CB 2.054 70.844 68.868 -0.131 0.000 0.962 36 T HN 0.402 nan 8.240 nan 0.000 0.438 37 P HA -0.008 nan 4.420 nan 0.000 0.251 37 P C 0.824 178.070 177.300 -0.091 0.000 1.154 37 P CA 0.062 63.129 63.100 -0.055 0.000 0.805 37 P CB 0.367 32.011 31.700 -0.093 0.000 0.759 38 K N 2.155 122.460 120.400 -0.160 0.000 2.211 38 K HA -0.121 4.199 4.320 0.001 0.000 0.204 38 K C 0.892 177.318 176.600 -0.289 0.000 1.047 38 K CA 1.607 57.679 56.287 -0.358 0.000 0.935 38 K CB -0.313 31.703 32.500 -0.806 0.000 0.728 38 K HN 0.635 nan 8.250 nan 0.000 0.452 39 D N -3.523 116.802 120.400 -0.124 0.000 2.838 39 D HA 0.175 4.815 4.640 0.001 0.000 0.334 39 D C 0.545 176.901 176.300 0.093 0.000 1.315 39 D CA 0.029 54.062 54.000 0.054 0.000 0.917 39 D CB 0.254 41.193 40.800 0.231 0.000 1.435 39 D HN -0.174 nan 8.370 nan 0.000 0.517 40 A N -0.010 122.884 122.820 0.123 0.000 1.933 40 A HA -0.066 4.255 4.320 0.001 0.000 0.218 40 A C 1.982 179.629 177.584 0.105 0.000 1.175 40 A CA 2.581 54.676 52.037 0.098 0.000 0.628 40 A CB -1.030 18.030 19.000 0.102 0.000 0.814 40 A HN 0.602 nan 8.150 nan 0.000 0.444 41 T N -0.458 114.201 114.554 0.176 0.000 2.643 41 T HA -0.121 4.230 4.350 0.001 0.000 0.256 41 T C 1.754 176.580 174.700 0.211 0.000 1.061 41 T CA 1.543 63.763 62.100 0.199 0.000 1.163 41 T CB -0.500 68.469 68.868 0.168 0.000 0.865 41 T HN 0.590 nan 8.240 nan 0.000 0.407 42 D N 0.722 121.323 120.400 0.335 0.000 2.220 42 D HA -0.165 4.475 4.640 0.001 0.000 0.198 42 D C 2.152 178.563 176.300 0.185 0.000 1.001 42 D CA 1.140 55.318 54.000 0.296 0.000 0.875 42 D CB -0.205 40.701 40.800 0.176 0.000 0.921 42 D HN 0.221 nan 8.370 nan 0.000 0.454 43 R N -0.889 119.677 120.500 0.109 0.000 2.241 43 R HA -0.070 4.270 4.340 0.001 0.000 0.224 43 R C 1.813 178.121 176.300 0.013 0.000 1.101 43 R CA 1.236 57.379 56.100 0.071 0.000 0.995 43 R CB -0.199 30.126 30.300 0.041 0.000 0.870 43 R HN 0.330 nan 8.270 nan 0.000 0.463 44 C N -1.395 117.861 119.300 -0.074 0.000 2.505 44 C HA 0.043 4.503 4.460 0.001 0.000 0.279 44 C C 2.732 177.582 174.990 -0.234 0.000 1.316 44 C CA -0.266 58.592 59.018 -0.265 0.000 1.720 44 C CB -0.738 26.623 27.740 -0.632 0.000 2.050 44 C HN 0.620 nan 8.230 nan 0.000 0.493 45 c N 0.860 119.402 118.600 -0.097 0.000 2.453 45 c HA -0.110 4.460 4.570 0.001 0.000 0.277 45 c C 2.491 176.627 174.090 0.077 0.000 1.262 45 c CA 0.952 57.308 56.329 0.045 0.000 1.718 45 c CB -1.706 40.949 42.510 0.241 0.000 2.031 45 c HN 0.662 nan 8.230 nan 0.000 0.480 46 F N 2.061 121.970 119.950 -0.067 0.000 2.154 46 F HA -0.166 4.362 4.527 0.000 0.000 0.301 46 F C 2.063 177.704 175.800 -0.265 0.000 1.087 46 F CA 1.594 59.363 58.000 -0.385 0.000 1.274 46 F CB -0.596 37.917 39.000 -0.812 0.000 1.009 46 F HN 0.072 nan 8.300 nan 0.000 0.485 47 V N 0.192 119.771 119.914 -0.557 0.000 2.548 47 V HA -0.269 3.852 4.120 0.001 0.000 0.249 47 V C 2.582 178.441 176.094 -0.393 0.000 1.055 47 V CA 2.065 64.026 62.300 -0.565 0.000 1.065 47 V CB -0.991 30.655 31.823 -0.296 0.000 0.681 47 V HN 0.518 nan 8.190 nan 0.000 0.462 48 H N 0.457 119.295 119.070 -0.387 0.000 2.387 48 H HA -0.159 4.397 4.556 0.001 0.000 0.299 48 H C 2.016 177.092 175.328 -0.420 0.000 1.090 48 H CA 1.927 57.722 56.048 -0.421 0.000 1.332 48 H CB 0.124 29.642 29.762 -0.406 0.000 1.386 48 H HN 0.453 nan 8.280 nan 0.000 0.516 49 D N 0.006 120.286 120.400 -0.199 0.000 2.117 49 D HA -0.127 4.513 4.640 0.001 0.000 0.198 49 D C 2.562 178.776 176.300 -0.143 0.000 0.982 49 D CA 0.886 54.823 54.000 -0.106 0.000 0.828 49 D CB -0.735 40.097 40.800 0.054 0.000 0.967 49 D HN 0.346 nan 8.370 nan 0.000 0.464 50 c N 1.000 119.424 118.600 -0.295 0.000 2.440 50 c HA -0.193 4.377 4.570 0.001 0.000 0.282 50 c C 3.003 176.988 174.090 -0.175 0.000 1.223 50 c CA 0.691 56.867 56.329 -0.255 0.000 1.744 50 c CB -1.129 41.142 42.510 -0.398 0.000 2.061 50 c HN 0.572 nan 8.230 nan 0.000 0.456 51 c N 0.303 118.770 118.600 -0.222 0.000 2.284 51 c HA -0.283 4.287 4.570 0.001 0.000 0.269 51 c C 2.553 176.605 174.090 -0.063 0.000 1.133 51 c CA 1.958 58.189 56.329 -0.164 0.000 1.794 51 c CB -1.887 40.487 42.510 -0.226 0.000 1.976 51 c HN 0.662 nan 8.230 nan 0.000 0.424 52 Y N 1.597 121.713 120.300 -0.306 0.000 2.215 52 Y HA -0.237 4.314 4.550 0.001 0.000 0.282 52 Y C 2.732 178.544 175.900 -0.147 0.000 1.207 52 Y CA 1.781 59.733 58.100 -0.247 0.000 1.196 52 Y CB -1.230 37.081 38.460 -0.248 0.000 0.969 52 Y HN 0.566 nan 8.280 nan 0.000 0.528 53 A N -0.496 122.341 122.820 0.028 0.000 2.016 53 A HA -0.079 4.241 4.320 0.001 0.000 0.217 53 A C 2.367 179.931 177.584 -0.032 0.000 1.162 53 A CA 0.620 52.654 52.037 -0.005 0.000 0.662 53 A CB -0.172 18.825 19.000 -0.006 0.000 0.812 53 A HN 0.225 nan 8.150 nan 0.000 0.450 54 R N 0.162 120.634 120.500 -0.047 0.000 2.062 54 R HA -0.019 4.321 4.340 0.001 0.000 0.231 54 R C 0.698 176.964 176.300 -0.057 0.000 1.136 54 R CA 0.716 56.784 56.100 -0.053 0.000 0.948 54 R CB -1.544 28.716 30.300 -0.066 0.000 0.845 54 R HN 0.310 nan 8.270 nan 0.000 0.430 55 V N 3.318 123.190 119.914 -0.071 0.000 2.780 55 V HA -0.207 3.913 4.120 0.001 0.000 0.301 55 V C 0.441 176.493 176.094 -0.071 0.000 1.168 55 V CA 1.155 63.405 62.300 -0.083 0.000 1.305 55 V CB -0.340 31.406 31.823 -0.128 0.000 0.858 55 V HN 0.342 nan 8.190 nan 0.000 0.502 69 K N 0.390 120.681 120.400 -0.182 0.000 2.305 69 K HA 0.221 4.541 4.320 0.001 0.000 0.199 69 K C 1.211 177.822 176.600 0.019 0.000 1.047 69 K CA 0.667 56.954 56.287 -0.000 0.000 0.976 69 K CB 0.137 32.669 32.500 0.054 0.000 0.765 69 K HN 0.142 nan 8.250 nan 0.000 0.474 70 L N 0.782 121.999 121.223 -0.011 0.000 2.640 70 L HA 0.191 4.532 4.340 0.001 0.000 0.230 70 L C 0.414 177.291 176.870 0.013 0.000 1.123 70 L CA -0.354 54.492 54.840 0.012 0.000 0.900 70 L CB 1.256 43.317 42.059 0.004 0.000 1.146 70 L HN -0.047 nan 8.230 nan 0.000 0.484 71 V N 0.514 120.430 119.914 0.004 0.000 2.716 71 V HA 0.246 4.366 4.120 0.001 0.000 0.304 71 V C -0.362 175.743 176.094 0.019 0.000 1.053 71 V CA -0.393 61.917 62.300 0.016 0.000 0.984 71 V CB 2.008 33.841 31.823 0.017 0.000 1.021 71 V HN 0.237 nan 8.190 nan 0.000 0.467 72 E N 4.815 125.013 120.200 -0.002 0.000 2.102 72 E HA 0.389 4.739 4.350 0.001 0.000 0.263 72 E C -1.303 175.276 176.600 -0.035 0.000 0.894 72 E CA -0.656 55.691 56.400 -0.088 0.000 0.746 72 E CB 0.930 30.590 29.700 -0.066 0.000 1.129 72 E HN 0.710 nan 8.360 nan 0.000 0.416 73 Y N 1.556 121.902 120.300 0.077 0.000 2.344 73 Y HA 0.601 5.151 4.550 0.000 0.000 0.330 73 Y C -0.073 175.887 175.900 0.101 0.000 1.330 73 Y CA -1.236 56.910 58.100 0.076 0.000 1.479 73 Y CB 0.695 39.205 38.460 0.085 0.000 1.428 73 Y HN 0.237 nan 8.280 nan 0.000 0.544 74 S N 0.327 116.239 115.700 0.354 0.000 2.779 74 S HA 0.485 4.956 4.470 0.001 0.000 0.293 74 S C -1.089 173.650 174.600 0.233 0.000 1.150 74 S CA -0.823 57.488 58.200 0.184 0.000 1.057 74 S CB -0.225 63.001 63.200 0.043 0.000 1.021 74 S HN 0.855 nan 8.310 nan 0.000 0.485 75 Y N 0.900 121.346 120.300 0.244 0.000 2.861 75 Y HA 0.883 5.433 4.550 0.001 0.000 0.370 75 Y C 0.386 176.362 175.900 0.128 0.000 1.249 75 Y CA -1.202 57.010 58.100 0.186 0.000 1.306 75 Y CB 0.163 38.761 38.460 0.231 0.000 1.503 75 Y HN 0.743 nan 8.280 nan 0.000 0.750 76 S N -0.333 115.445 115.700 0.129 0.000 2.742 76 S HA 0.090 4.561 4.470 0.001 0.000 0.159 76 S C -2.035 172.757 174.600 0.320 0.000 0.676 76 S CA -0.639 57.585 58.200 0.040 0.000 0.897 76 S CB -1.117 62.083 63.200 0.000 0.000 1.530 76 S HN 0.692 nan 8.310 nan 0.000 0.465 77 Y N 5.063 125.612 120.300 0.415 0.000 2.713 77 Y HA 0.425 4.975 4.550 0.001 0.000 0.341 77 Y C 0.329 176.309 175.900 0.132 0.000 1.167 77 Y CA 0.576 58.833 58.100 0.262 0.000 1.503 77 Y CB 0.287 38.895 38.460 0.246 0.000 1.199 77 Y HN 0.539 nan 8.280 nan 0.000 0.525 78 R N 3.814 124.162 120.500 -0.254 0.000 2.534 78 R HA 0.247 4.588 4.340 0.001 0.000 0.301 78 R C 0.207 176.306 176.300 -0.335 0.000 0.961 78 R CA -0.316 55.648 56.100 -0.226 0.000 0.871 78 R CB 1.544 31.788 30.300 -0.094 0.000 1.170 78 R HN 0.775 nan 8.270 nan 0.000 0.446 79 T N 1.320 115.729 114.554 -0.242 0.000 3.628 79 T HA -0.268 4.083 4.350 0.001 0.000 0.360 79 T C 1.024 175.579 174.700 -0.242 0.000 0.761 79 T CA 1.571 63.560 62.100 -0.185 0.000 1.827 79 T CB -1.007 67.799 68.868 -0.104 0.000 1.843 79 T HN 1.144 nan 8.240 nan 0.000 0.713 80 G N -0.599 107.899 108.800 -0.504 0.000 2.352 80 G HA2 -0.165 3.795 3.960 0.001 0.000 0.204 80 G HA3 -0.165 3.795 3.960 0.001 0.000 0.204 80 G C -0.066 174.588 174.900 -0.409 0.000 1.004 80 G CA 0.244 45.115 45.100 -0.381 0.000 0.648 80 G HN 0.797 nan 8.290 nan 0.000 0.491 81 K N 0.039 120.183 120.400 -0.428 0.000 2.306 81 K HA 0.789 5.110 4.320 0.001 0.000 0.236 81 K C -0.532 176.046 176.600 -0.037 0.000 1.013 81 K CA -1.115 55.093 56.287 -0.131 0.000 0.857 81 K CB 1.279 33.754 32.500 -0.042 0.000 1.214 81 K HN 0.076 nan 8.250 nan 0.000 0.449 82 I N 2.999 123.672 120.570 0.171 0.000 2.282 82 I HA 0.149 4.319 4.170 0.001 0.000 0.290 82 I C -0.574 175.641 176.117 0.163 0.000 1.090 82 I CA -0.823 60.629 61.300 0.253 0.000 1.231 82 I CB 1.250 39.376 38.000 0.210 0.000 1.434 82 I HN 0.149 nan 8.210 nan 0.000 0.487 83 V N 5.869 125.879 119.914 0.160 0.000 2.352 83 V HA 0.022 4.142 4.120 0.001 0.000 0.253 83 V C 0.361 176.542 176.094 0.144 0.000 1.083 83 V CA -0.336 62.027 62.300 0.105 0.000 0.993 83 V CB 0.246 32.105 31.823 0.061 0.000 1.111 83 V HN 0.802 nan 8.190 nan 0.000 0.490 84 C N 5.618 124.989 119.300 0.118 0.000 2.305 84 C HA 0.379 4.839 4.460 0.001 0.000 0.378 84 C C 1.502 176.540 174.990 0.081 0.000 1.047 84 C CA -0.963 58.129 59.018 0.124 0.000 1.385 84 C CB -1.509 26.258 27.740 0.045 0.000 1.825 84 C HN 0.950 nan 8.230 nan 0.000 0.508 85 G N 2.235 111.086 108.800 0.085 0.000 2.343 85 G HA2 0.508 4.469 3.960 0.001 0.000 0.254 85 G HA3 0.508 4.469 3.960 0.001 0.000 0.254 85 G C 0.264 175.197 174.900 0.055 0.000 1.277 85 G CA 0.490 45.621 45.100 0.051 0.000 0.909 85 G HN 1.039 nan 8.290 nan 0.000 0.502 89 D N 2.806 123.210 120.400 0.007 0.000 2.425 89 D HA 0.100 4.741 4.640 0.001 0.000 0.247 89 D C -1.692 174.606 176.300 -0.003 0.000 1.147 89 D CA -1.161 52.840 54.000 0.001 0.000 0.879 89 D CB 2.123 42.925 40.800 0.005 0.000 1.179 89 D HN -0.141 nan 8.370 nan 0.000 0.456 90 P HA -0.088 nan 4.420 nan 0.000 0.218 90 P C 1.105 178.387 177.300 -0.030 0.000 1.149 90 P CA 0.350 63.438 63.100 -0.021 0.000 0.817 90 P CB 0.160 31.846 31.700 -0.023 0.000 0.785 91 C N -1.081 118.202 119.300 -0.028 0.000 2.491 91 C HA -0.128 4.332 4.460 0.001 0.000 0.283 91 C C 2.493 177.462 174.990 -0.035 0.000 1.238 91 C CA 0.913 59.908 59.018 -0.039 0.000 1.735 91 C CB -1.773 25.945 27.740 -0.036 0.000 2.080 91 C HN 0.107 nan 8.230 nan 0.000 0.463 92 L N 0.880 122.103 121.223 -0.000 0.000 2.189 92 L HA -0.139 4.202 4.340 0.001 0.000 0.214 92 L C 2.612 179.490 176.870 0.014 0.000 1.097 92 L CA 1.684 56.553 54.840 0.049 0.000 0.764 92 L CB -0.888 41.227 42.059 0.094 0.000 0.900 92 L HN 0.359 nan 8.230 nan 0.000 0.436 93 R N -0.725 119.766 120.500 -0.015 0.000 2.240 93 R HA 0.014 4.354 4.340 0.001 0.000 0.203 93 R C 2.033 178.280 176.300 -0.090 0.000 1.011 93 R CA 0.862 56.935 56.100 -0.044 0.000 1.007 93 R CB 0.078 30.366 30.300 -0.020 0.000 0.911 93 R HN 0.381 nan 8.270 nan 0.000 0.468 94 A N 0.024 122.791 122.820 -0.088 0.000 1.887 94 A HA 0.004 4.324 4.320 0.001 0.000 0.212 94 A C 2.114 179.612 177.584 -0.143 0.000 1.198 94 A CA 0.571 52.547 52.037 -0.102 0.000 0.628 94 A CB -0.402 18.547 19.000 -0.085 0.000 0.847 94 A HN 0.120 nan 8.150 nan 0.000 0.449 95 V N -0.564 119.260 119.914 -0.150 0.000 2.252 95 V HA -0.355 3.765 4.120 0.001 0.000 0.249 95 V C 2.708 178.614 176.094 -0.314 0.000 1.056 95 V CA 2.165 64.355 62.300 -0.183 0.000 1.022 95 V CB -1.153 30.613 31.823 -0.096 0.000 0.641 95 V HN 0.773 nan 8.190 nan 0.000 0.445 96 C N 0.266 119.259 119.300 -0.512 0.000 2.413 96 C HA -0.174 4.286 4.460 0.001 0.000 0.277 96 C C 2.785 177.499 174.990 -0.459 0.000 1.228 96 C CA 1.423 59.889 59.018 -0.920 0.000 1.731 96 C CB -1.127 26.232 27.740 -0.635 0.000 2.042 96 C HN 0.612 nan 8.230 nan 0.000 0.468 97 E N -0.650 119.398 120.200 -0.254 0.000 2.338 97 E HA -0.136 4.215 4.350 0.001 0.000 0.197 97 E C 2.175 178.685 176.600 -0.149 0.000 1.007 97 E CA 1.046 57.352 56.400 -0.157 0.000 0.849 97 E CB -0.379 29.258 29.700 -0.106 0.000 0.774 97 E HN 0.756 nan 8.360 nan 0.000 0.506 98 c N 0.965 119.458 118.600 -0.178 0.000 2.486 98 c HA -0.067 4.503 4.570 0.001 0.000 0.279 98 c C 2.170 176.148 174.090 -0.187 0.000 1.302 98 c CA 0.377 56.593 56.329 -0.188 0.000 1.720 98 c CB -0.533 41.846 42.510 -0.218 0.000 2.030 98 c HN 0.381 nan 8.230 nan 0.000 0.490 99 D N 0.586 120.855 120.400 -0.217 0.000 2.097 99 D HA -0.144 4.496 4.640 0.001 0.000 0.195 99 D C 2.154 178.442 176.300 -0.020 0.000 0.989 99 D CA 1.068 54.918 54.000 -0.251 0.000 0.827 99 D CB -0.514 40.141 40.800 -0.242 0.000 0.966 99 D HN 0.489 nan 8.370 nan 0.000 0.456 100 R N 0.914 121.383 120.500 -0.053 0.000 2.115 100 R HA -0.179 4.161 4.340 0.001 0.000 0.239 100 R C 1.926 178.227 176.300 0.002 0.000 1.133 100 R CA 1.895 57.991 56.100 -0.007 0.000 0.935 100 R CB -0.617 29.662 30.300 -0.036 0.000 0.853 100 R HN 0.072 nan 8.270 nan 0.000 0.433 101 V N 1.246 121.134 119.914 -0.042 0.000 2.568 101 V HA -0.223 3.898 4.120 0.001 0.000 0.253 101 V C 2.565 178.604 176.094 -0.091 0.000 1.072 101 V CA 1.780 64.045 62.300 -0.058 0.000 1.084 101 V CB -1.014 30.760 31.823 -0.081 0.000 0.676 101 V HN 0.626 nan 8.190 nan 0.000 0.469 102 A N 0.478 123.244 122.820 -0.090 0.000 1.845 102 A HA -0.092 4.228 4.320 0.001 0.000 0.215 102 A C 2.510 179.961 177.584 -0.221 0.000 1.195 102 A CA 2.132 54.027 52.037 -0.236 0.000 0.616 102 A CB -1.067 17.888 19.000 -0.076 0.000 0.832 102 A HN 0.567 nan 8.150 nan 0.000 0.443 103 A N -0.058 122.861 122.820 0.165 0.000 1.892 103 A HA -0.185 4.135 4.320 0.001 0.000 0.218 103 A C 2.161 179.846 177.584 0.169 0.000 1.188 103 A CA 1.798 54.016 52.037 0.302 0.000 0.631 103 A CB -0.771 18.364 19.000 0.225 0.000 0.822 103 A HN 0.531 nan 8.150 nan 0.000 0.447 104 I N -1.040 119.574 120.570 0.074 0.000 2.099 104 I HA -0.347 3.823 4.170 0.001 0.000 0.239 104 I C 2.757 178.895 176.117 0.036 0.000 1.066 104 I CA 1.553 62.887 61.300 0.056 0.000 1.324 104 I CB -0.600 37.416 38.000 0.027 0.000 1.037 104 I HN 0.598 nan 8.210 nan 0.000 0.401 105 C N 1.024 120.296 119.300 -0.047 0.000 2.388 105 C HA -0.263 4.198 4.460 0.001 0.000 0.277 105 C C 2.792 177.781 174.990 -0.001 0.000 1.210 105 C CA 0.858 59.828 59.018 -0.081 0.000 1.743 105 C CB -1.186 26.425 27.740 -0.214 0.000 2.047 105 C HN 0.436 nan 8.230 nan 0.000 0.458 106 F N 1.408 121.329 119.950 -0.048 0.000 2.045 106 F HA -0.200 4.328 4.527 0.001 0.000 0.297 106 F C 2.572 178.387 175.800 0.025 0.000 1.114 106 F CA 2.377 60.328 58.000 -0.082 0.000 1.207 106 F CB -1.301 37.597 39.000 -0.170 0.000 0.964 106 F HN 0.354 nan 8.300 nan 0.000 0.486 107 R N 0.804 121.454 120.500 0.250 0.000 2.097 107 R HA -0.230 4.110 4.340 0.001 0.000 0.236 107 R C 2.042 178.420 176.300 0.130 0.000 1.135 107 R CA 2.330 58.526 56.100 0.160 0.000 0.934 107 R CB -0.659 29.713 30.300 0.121 0.000 0.846 107 R HN 0.372 nan 8.270 nan 0.000 0.431 108 E N -0.290 119.972 120.200 0.103 0.000 2.233 108 E HA -0.189 4.162 4.350 0.001 0.000 0.199 108 E C 0.713 177.369 176.600 0.093 0.000 1.004 108 E CA 1.263 57.711 56.400 0.079 0.000 0.819 108 E CB -0.067 29.664 29.700 0.052 0.000 0.738 108 E HN 0.544 nan 8.360 nan 0.000 0.478 109 N N -0.348 118.429 118.700 0.127 0.000 2.197 109 N HA 0.089 4.829 4.740 0.001 0.000 0.228 109 N C 0.815 176.446 175.510 0.201 0.000 1.212 109 N CA -0.051 53.086 53.050 0.146 0.000 0.883 109 N CB 0.387 38.955 38.487 0.134 0.000 1.107 109 N HN 0.109 nan 8.380 nan 0.000 0.519 110 M N 0.437 120.160 119.600 0.204 0.000 2.800 110 M HA 0.013 4.493 4.480 0.001 0.000 0.235 110 M C 0.440 176.844 176.300 0.173 0.000 1.057 110 M CA 1.030 56.461 55.300 0.218 0.000 1.066 110 M CB -0.432 32.260 32.600 0.153 0.000 1.558 110 M HN 0.135 nan 8.290 nan 0.000 0.551 111 N N -1.796 117.002 118.700 0.164 0.000 2.210 111 N HA 0.035 4.775 4.740 0.001 0.000 0.203 111 N C 0.909 176.511 175.510 0.154 0.000 1.175 111 N CA 0.597 53.727 53.050 0.134 0.000 0.894 111 N CB 0.695 39.239 38.487 0.094 0.000 1.041 111 N HN 0.325 nan 8.380 nan 0.000 0.506 112 T N -1.942 112.721 114.554 0.182 0.000 3.186 112 T HA 0.082 4.432 4.350 0.001 0.000 0.257 112 T C -0.004 174.832 174.700 0.228 0.000 1.029 112 T CA -0.489 61.716 62.100 0.175 0.000 0.916 112 T CB -0.602 68.358 68.868 0.154 0.000 1.041 112 T HN 0.056 nan 8.240 nan 0.000 0.562 113 Y N 2.871 123.254 120.300 0.137 0.000 2.544 113 Y HA 0.288 4.839 4.550 0.001 0.000 0.330 113 Y C 0.190 176.181 175.900 0.151 0.000 1.136 113 Y CA -0.775 57.410 58.100 0.142 0.000 1.417 113 Y CB 0.415 38.900 38.460 0.042 0.000 1.229 113 Y HN 0.246 nan 8.280 nan 0.000 0.532 114 D N 6.961 127.399 120.400 0.064 0.000 2.441 114 D HA 0.039 4.679 4.640 0.001 0.000 0.231 114 D C 0.216 176.518 176.300 0.003 0.000 1.073 114 D CA -0.405 53.575 54.000 -0.032 0.000 0.850 114 D CB 0.949 41.493 40.800 -0.427 0.000 1.062 114 D HN 0.655 nan 8.370 nan 0.000 0.524 115 K N 3.511 123.995 120.400 0.140 0.000 2.720 115 K HA -0.070 4.250 4.320 0.001 0.000 0.206 115 K C 0.096 176.686 176.600 -0.017 0.000 1.000 115 K CA 0.456 56.839 56.287 0.159 0.000 1.067 115 K CB 0.056 32.622 32.500 0.110 0.000 0.861 115 K HN 0.373 nan 8.250 nan 0.000 0.492 116 K N -0.250 120.015 120.400 -0.225 0.000 2.536 116 K HA 0.086 4.407 4.320 0.001 0.000 0.203 116 K C -0.534 175.849 176.600 -0.362 0.000 1.063 116 K CA -0.178 55.946 56.287 -0.272 0.000 1.063 116 K CB 0.631 32.950 32.500 -0.300 0.000 0.843 116 K HN 0.028 nan 8.250 nan 0.000 0.521 117 Y N 0.332 120.382 120.300 -0.416 0.000 2.660 117 Y HA 0.352 4.903 4.550 0.001 0.000 0.254 117 Y C 0.267 175.539 175.900 -1.048 0.000 1.176 117 Y CA -0.722 56.706 58.100 -1.119 0.000 1.195 117 Y CB 0.035 37.562 38.460 -1.554 0.000 1.190 117 Y HN -0.074 nan 8.280 nan 0.000 0.535 118 M N 0.581 120.017 119.600 -0.274 0.000 2.249 118 M HA 0.278 4.759 4.480 0.001 0.000 0.351 118 M C 0.222 176.483 176.300 -0.065 0.000 1.180 118 M CA -0.338 54.920 55.300 -0.071 0.000 1.127 118 M CB 0.909 33.550 32.600 0.068 0.000 1.546 118 M HN 0.082 nan 8.290 nan 0.000 0.461 119 L N 2.052 123.276 121.223 0.001 0.000 3.746 119 L HA -0.271 4.069 4.340 0.001 0.000 0.542 119 L C -0.846 176.125 176.870 0.168 0.000 1.268 119 L CA 0.289 55.160 54.840 0.052 0.000 0.818 119 L CB -2.057 40.016 42.059 0.023 0.000 1.472 119 L HN 0.707 nan 8.230 nan 0.000 0.843 120 Y N 0.398 120.712 120.300 0.023 0.000 2.301 120 Y HA 0.369 4.919 4.550 0.001 0.000 0.328 120 Y C 1.193 177.109 175.900 0.026 0.000 1.242 120 Y CA -0.364 57.745 58.100 0.015 0.000 1.323 120 Y CB 1.604 40.048 38.460 -0.027 0.000 1.266 120 Y HN 0.524 nan 8.280 nan 0.000 0.527 121 S N 2.563 118.344 115.700 0.134 0.000 2.549 121 S HA 0.448 4.918 4.470 0.001 0.000 0.297 121 S C -0.446 174.182 174.600 0.046 0.000 1.115 121 S CA -0.926 57.331 58.200 0.096 0.000 1.059 121 S CB 1.279 64.558 63.200 0.132 0.000 1.046 121 S HN 0.446 nan 8.310 nan 0.000 0.506 125 D N 1.138 121.146 120.400 -0.654 0.000 2.390 125 D HA 0.147 4.787 4.640 0.001 0.000 0.235 125 D C -0.451 175.448 176.300 -0.668 0.000 1.040 125 D CA 1.143 54.604 54.000 -0.898 0.000 0.923 125 D CB -0.143 40.074 40.800 -0.972 0.000 0.886 125 D HN 0.177 nan 8.370 nan 0.000 0.532 126 c N 0.462 118.800 118.600 -0.437 0.000 3.220 126 c HA 0.278 4.848 4.570 0.001 0.000 0.352 126 c C 0.781 174.757 174.090 -0.190 0.000 1.031 126 c CA -0.981 55.179 56.329 -0.282 0.000 1.338 126 c CB 0.129 42.507 42.510 -0.220 0.000 1.763 126 c HN 0.399 nan 8.230 nan 0.000 0.548 127 K N 0.443 120.741 120.400 -0.169 0.000 2.726 127 K HA 0.161 4.481 4.320 0.001 0.000 0.189 127 K C 0.777 177.332 176.600 -0.076 0.000 1.691 127 K CA -0.276 55.952 56.287 -0.099 0.000 1.250 127 K CB 0.141 32.600 32.500 -0.068 0.000 1.705 127 K HN 0.436 nan 8.250 nan 0.000 0.606 128 E N 1.875 122.018 120.200 -0.095 0.000 2.088 128 E HA -0.184 4.166 4.350 0.001 0.000 0.247 128 E C -0.304 176.269 176.600 -0.046 0.000 0.834 128 E CA 1.574 57.931 56.400 -0.071 0.000 1.157 128 E CB -0.088 29.562 29.700 -0.084 0.000 0.821 128 E HN 0.226 nan 8.360 nan 0.000 0.569 129 E N 0.805 120.978 120.200 -0.045 0.000 2.129 129 E HA 0.245 4.595 4.350 0.001 0.000 0.268 129 E C -1.213 175.373 176.600 -0.024 0.000 0.900 129 E CA -0.188 56.195 56.400 -0.028 0.000 0.755 129 E CB 1.810 31.492 29.700 -0.030 0.000 1.117 129 E HN 0.096 nan 8.360 nan 0.000 0.410 130 S N 2.987 118.690 115.700 0.004 0.000 2.589 130 S HA -0.017 4.454 4.470 0.001 0.000 0.306 130 S C 0.133 174.752 174.600 0.031 0.000 1.221 130 S CA -0.091 58.137 58.200 0.046 0.000 1.159 130 S CB -0.122 63.123 63.200 0.075 0.000 0.990 130 S HN 0.323 nan 8.310 nan 0.000 0.514 131 D N 2.580 122.950 120.400 -0.051 0.000 2.505 131 D HA -0.032 4.608 4.640 0.001 0.000 0.229 131 D C 0.672 176.989 176.300 0.028 0.000 1.215 131 D CA 0.966 54.865 54.000 -0.169 0.000 0.880 131 D CB 0.410 40.776 40.800 -0.723 0.000 1.228 131 D HN 0.506 nan 8.370 nan 0.000 0.497 132 Q N 0.003 119.845 119.800 0.071 0.000 2.205 132 Q HA 0.470 4.810 4.340 0.001 0.000 0.249 132 Q C -0.622 175.527 176.000 0.249 0.000 0.948 132 Q CA -0.808 55.076 55.803 0.134 0.000 0.895 132 Q CB 1.762 30.542 28.738 0.069 0.000 1.249 132 Q HN 0.470 nan 8.270 nan 0.000 0.458 133 c N 0.000 118.688 118.600 0.147 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.359 56.329 0.050 0.000 1.963 133 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568