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 2xfv_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALEEVVRYLG PHNEIPLTLT RDSETGHFLL KHFLPILQQY HDTGNINETN DATA SEQUENCE PDSFPTDEER NKLLAHYGIA VNTDDRGELW IELEKCLQLL NMLNLFGLFQ DATA SEQUENCE DAFEFEEP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.022 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 3 L N 0.978 122.209 121.223 0.012 0.000 2.325 3 L HA 0.616 4.957 4.340 0.002 0.000 0.279 3 L C 0.356 177.236 176.870 0.016 0.000 1.054 3 L CA -0.337 54.526 54.840 0.039 0.000 0.804 3 L CB 1.590 43.703 42.059 0.090 0.000 1.200 3 L HN 0.820 nan 8.230 nan 0.000 0.436 4 E N 2.454 122.658 120.200 0.006 0.000 2.199 4 E HA 0.418 4.769 4.350 0.002 0.000 0.269 4 E C -1.372 175.231 176.600 0.006 0.000 0.899 4 E CA -0.509 55.887 56.400 -0.008 0.000 0.772 4 E CB 2.389 32.069 29.700 -0.033 0.000 1.155 4 E HN 0.543 nan 8.360 nan 0.000 0.408 5 E N 2.476 122.677 120.200 0.002 0.000 2.321 5 E HA 0.416 4.767 4.350 0.002 0.000 0.278 5 E C -1.700 174.892 176.600 -0.015 0.000 0.902 5 E CA -0.829 55.575 56.400 0.007 0.000 0.758 5 E CB 1.916 31.624 29.700 0.014 0.000 1.213 5 E HN 0.292 nan 8.360 nan 0.000 0.426 6 V N 0.944 120.852 119.914 -0.011 0.000 2.876 6 V HA 0.831 4.953 4.120 0.002 0.000 0.312 6 V C -1.232 174.862 176.094 -0.000 0.000 1.085 6 V CA -0.759 61.535 62.300 -0.010 0.000 0.945 6 V CB 1.559 33.377 31.823 -0.009 0.000 1.017 6 V HN 0.437 nan 8.190 nan 0.000 0.428 7 V N 4.222 124.098 119.914 -0.064 0.000 2.735 7 V HA 0.861 4.982 4.120 0.002 0.000 0.310 7 V C -0.758 175.147 176.094 -0.316 0.000 1.061 7 V CA -0.426 61.764 62.300 -0.182 0.000 0.913 7 V CB 1.972 33.629 31.823 -0.277 0.000 1.005 7 V HN 1.113 nan 8.190 nan 0.000 0.428 8 R N 4.033 124.242 120.500 -0.486 0.000 2.867 8 R HA 0.571 4.912 4.340 0.002 0.000 0.268 8 R C -1.874 174.023 176.300 -0.671 0.000 1.014 8 R CA -0.503 55.243 56.100 -0.590 0.000 0.946 8 R CB 2.117 31.846 30.300 -0.951 0.000 1.208 8 R HN 0.757 nan 8.270 nan 0.000 0.477 9 Y N 0.824 121.017 120.300 -0.177 0.000 2.485 9 Y HA 0.578 5.129 4.550 0.001 0.000 0.345 9 Y C 0.509 176.351 175.900 -0.098 0.000 0.998 9 Y CA -0.880 57.156 58.100 -0.105 0.000 1.059 9 Y CB 1.733 40.149 38.460 -0.074 0.000 1.234 9 Y HN 0.452 nan 8.280 nan 0.000 0.461 10 L N -0.170 121.101 121.223 0.081 0.000 2.223 10 L HA 1.143 5.484 4.340 0.002 0.000 0.243 10 L C 0.103 176.999 176.870 0.043 0.000 1.105 10 L CA -1.012 53.849 54.840 0.034 0.000 0.943 10 L CB 1.583 43.645 42.059 0.005 0.000 1.542 10 L HN 0.799 nan 8.230 nan 0.000 0.437 11 G N -0.949 107.860 108.800 0.015 0.000 2.707 11 G HA2 -0.062 3.899 3.960 0.002 0.000 0.686 11 G HA3 -0.062 3.899 3.960 0.002 0.000 0.686 11 G C -2.255 172.616 174.900 -0.048 0.000 1.315 11 G CA -0.210 44.890 45.100 0.001 0.000 0.832 11 G HN 0.702 nan 8.290 nan 0.000 0.573 12 P HA -0.070 nan 4.420 nan 0.000 0.220 12 P C 0.668 177.689 177.300 -0.465 0.000 1.148 12 P CA 1.553 64.478 63.100 -0.291 0.000 0.803 12 P CB 0.030 31.510 31.700 -0.368 0.000 0.782 13 H N -1.074 117.994 119.070 -0.004 0.000 2.512 13 H HA 0.205 4.762 4.556 0.003 0.000 0.276 13 H C 0.208 175.520 175.328 -0.027 0.000 1.126 13 H CA -0.466 55.572 56.048 -0.017 0.000 1.060 13 H CB -0.253 29.497 29.762 -0.020 0.000 1.646 13 H HN 0.044 nan 8.280 nan 0.000 0.571 14 N N 1.761 120.491 118.700 0.051 0.000 2.721 14 N HA -0.178 4.563 4.740 0.002 0.000 0.249 14 N C 0.335 175.876 175.510 0.052 0.000 1.072 14 N CA 1.108 54.188 53.050 0.051 0.000 0.710 14 N CB -0.928 37.558 38.487 -0.001 0.000 0.993 14 N HN 0.606 nan 8.380 nan 0.000 0.547 15 E N -0.750 119.502 120.200 0.087 0.000 2.481 15 E HA 0.263 4.614 4.350 0.002 0.000 0.198 15 E C 0.512 177.196 176.600 0.140 0.000 1.027 15 E CA 0.190 56.641 56.400 0.086 0.000 0.900 15 E CB 0.427 30.168 29.700 0.068 0.000 0.993 15 E HN 0.509 nan 8.360 nan 0.000 0.482 16 I N 3.598 124.257 120.570 0.148 0.000 2.307 16 I HA 0.301 4.472 4.170 0.002 0.000 0.289 16 I C -2.326 173.849 176.117 0.096 0.000 1.021 16 I CA -2.600 58.761 61.300 0.100 0.000 1.224 16 I CB 1.409 39.435 38.000 0.044 0.000 1.376 16 I HN -0.130 nan 8.210 nan 0.000 0.470 17 P HA 0.321 nan 4.420 nan 0.000 0.286 17 P C -1.196 175.980 177.300 -0.207 0.000 1.261 17 P CA -0.611 62.351 63.100 -0.229 0.000 0.821 17 P CB 2.254 33.853 31.700 -0.169 0.000 1.013 18 L N 2.389 123.457 121.223 -0.259 0.000 2.404 18 L HA 0.477 4.818 4.340 0.002 0.000 0.272 18 L C -0.830 175.931 176.870 -0.181 0.000 0.980 18 L CA -0.043 54.691 54.840 -0.177 0.000 0.836 18 L CB 1.599 43.634 42.059 -0.039 0.000 1.238 18 L HN 0.245 nan 8.230 nan 0.000 0.408 19 T N 6.246 120.590 114.554 -0.350 0.000 2.771 19 T HA 0.556 4.907 4.350 0.002 0.000 0.281 19 T C -0.181 174.328 174.700 -0.317 0.000 0.982 19 T CA -0.268 61.593 62.100 -0.399 0.000 0.978 19 T CB 0.771 69.168 68.868 -0.783 0.000 0.930 19 T HN 0.430 nan 8.240 nan 0.000 0.447 20 L N 3.759 124.899 121.223 -0.138 0.000 2.257 20 L HA 0.409 4.750 4.340 0.002 0.000 0.290 20 L C 0.279 177.243 176.870 0.158 0.000 1.044 20 L CA -0.554 54.313 54.840 0.044 0.000 0.810 20 L CB 0.778 42.861 42.059 0.040 0.000 1.193 20 L HN 0.584 nan 8.230 nan 0.000 0.425 21 T N 3.709 118.426 114.554 0.272 0.000 2.772 21 T HA 0.374 4.725 4.350 0.002 0.000 0.288 21 T C -0.246 174.570 174.700 0.193 0.000 0.994 21 T CA -0.494 61.735 62.100 0.215 0.000 0.951 21 T CB 1.298 70.322 68.868 0.261 0.000 0.933 21 T HN 0.461 nan 8.240 nan 0.000 0.447 22 R N 2.557 123.062 120.500 0.009 0.000 2.445 22 R HA 0.386 4.727 4.340 0.002 0.000 0.308 22 R C -1.057 175.205 176.300 -0.064 0.000 0.961 22 R CA -0.687 55.280 56.100 -0.221 0.000 0.862 22 R CB 1.108 31.051 30.300 -0.596 0.000 1.144 22 R HN 0.597 nan 8.270 nan 0.000 0.447 23 D N 1.458 121.785 120.400 -0.121 0.000 2.312 23 D HA 0.003 4.644 4.640 0.002 0.000 0.252 23 D C 1.103 177.261 176.300 -0.236 0.000 1.150 23 D CA -0.021 53.835 54.000 -0.240 0.000 0.870 23 D CB 1.401 41.838 40.800 -0.604 0.000 1.153 23 D HN 0.560 nan 8.370 nan 0.000 0.457 24 S N 2.644 118.246 115.700 -0.165 0.000 2.423 24 S HA -0.171 4.301 4.470 0.002 0.000 0.231 24 S C 1.277 175.782 174.600 -0.159 0.000 1.014 24 S CA 0.814 58.932 58.200 -0.137 0.000 0.965 24 S CB -0.196 62.950 63.200 -0.090 0.000 0.785 24 S HN 0.645 nan 8.310 nan 0.000 0.495 25 E N 1.020 121.101 120.200 -0.199 0.000 2.102 25 E HA -0.028 4.323 4.350 0.002 0.000 0.190 25 E C 2.306 178.746 176.600 -0.267 0.000 0.971 25 E CA 1.380 57.660 56.400 -0.200 0.000 0.821 25 E CB -0.178 29.410 29.700 -0.186 0.000 0.777 25 E HN 0.847 nan 8.360 nan 0.000 0.460 26 T N -2.976 111.339 114.554 -0.399 0.000 3.051 26 T HA 0.202 4.553 4.350 0.002 0.000 0.255 26 T C 1.709 176.047 174.700 -0.604 0.000 1.085 26 T CA 0.523 62.262 62.100 -0.603 0.000 1.109 26 T CB 0.460 68.772 68.868 -0.927 0.000 0.921 26 T HN 0.285 nan 8.240 nan 0.000 0.488 27 G N 1.216 109.785 108.800 -0.386 0.000 2.162 27 G HA2 -0.258 3.703 3.960 0.002 0.000 0.260 27 G HA3 -0.258 3.703 3.960 0.002 0.000 0.260 27 G C -0.014 174.825 174.900 -0.102 0.000 0.976 27 G CA 0.488 45.459 45.100 -0.216 0.000 0.655 27 G HN 0.817 nan 8.290 nan 0.000 0.533 28 H N -1.362 117.631 119.070 -0.129 0.000 2.508 28 H HA 0.626 5.184 4.556 0.002 0.000 0.358 28 H C -0.220 175.199 175.328 0.151 0.000 1.212 28 H CA -0.577 55.522 56.048 0.086 0.000 1.356 28 H CB 0.737 30.561 29.762 0.104 0.000 1.525 28 H HN 0.125 nan 8.280 nan 0.000 0.578 29 F N 0.768 121.058 119.950 0.567 0.000 2.480 29 F HA 0.179 4.708 4.527 0.003 0.000 0.329 29 F C -0.264 175.801 175.800 0.442 0.000 1.091 29 F CA -1.029 57.279 58.000 0.513 0.000 0.972 29 F CB 1.212 40.434 39.000 0.370 0.000 1.150 29 F HN 0.232 nan 8.300 nan 0.000 0.467 30 L N 3.758 125.136 121.223 0.259 0.000 2.410 30 L HA 0.123 4.464 4.340 0.002 0.000 0.273 30 L C 0.824 177.659 176.870 -0.059 0.000 1.144 30 L CA 0.061 54.638 54.840 -0.438 0.000 0.863 30 L CB 0.590 42.222 42.059 -0.710 0.000 1.140 30 L HN 0.771 nan 8.230 nan 0.000 0.463 31 L N 4.370 125.510 121.223 -0.139 0.000 2.056 31 L HA -0.133 4.208 4.340 0.002 0.000 0.207 31 L C 2.334 179.263 176.870 0.097 0.000 1.078 31 L CA 1.760 56.634 54.840 0.057 0.000 0.749 31 L CB -0.634 41.406 42.059 -0.031 0.000 0.901 31 L HN 0.885 nan 8.230 nan 0.000 0.433 32 K N -1.378 118.953 120.400 -0.115 0.000 2.074 32 K HA -0.264 4.057 4.320 0.002 0.000 0.209 32 K C 2.102 178.756 176.600 0.091 0.000 1.048 32 K CA 1.780 58.034 56.287 -0.054 0.000 0.926 32 K CB -0.224 32.150 32.500 -0.210 0.000 0.713 32 K HN 0.509 nan 8.250 nan 0.000 0.444 33 H N -0.899 118.213 119.070 0.070 0.000 2.456 33 H HA -0.123 4.434 4.556 0.002 0.000 0.296 33 H C 1.738 176.978 175.328 -0.146 0.000 1.079 33 H CA 1.252 57.273 56.048 -0.045 0.000 1.322 33 H CB -0.247 29.396 29.762 -0.199 0.000 1.388 33 H HN 0.262 nan 8.280 nan 0.000 0.538 34 F N 0.021 120.016 119.950 0.075 0.000 2.615 34 F HA 0.012 4.540 4.527 0.001 0.000 0.297 34 F C 2.323 178.102 175.800 -0.035 0.000 1.124 34 F CA 0.122 58.118 58.000 -0.006 0.000 1.451 34 F CB -0.176 38.796 39.000 -0.047 0.000 1.103 34 F HN 0.015 nan 8.300 nan 0.000 0.569 35 L N 0.114 121.426 121.223 0.149 0.000 2.056 35 L HA -0.116 4.225 4.340 0.002 0.000 0.207 35 L C -0.438 176.416 176.870 -0.028 0.000 1.078 35 L CA 1.216 56.102 54.840 0.076 0.000 0.749 35 L CB -1.952 40.178 42.059 0.119 0.000 0.901 35 L HN 0.048 nan 8.230 nan 0.000 0.433 36 P HA -0.151 nan 4.420 nan 0.000 0.216 36 P C 1.857 179.103 177.300 -0.090 0.000 1.153 36 P CA 1.483 64.438 63.100 -0.243 0.000 0.848 36 P CB 0.099 31.504 31.700 -0.491 0.000 0.787 37 I N -1.575 118.961 120.570 -0.057 0.000 2.252 37 I HA -0.198 3.973 4.170 0.002 0.000 0.245 37 I C 2.196 178.350 176.117 0.061 0.000 1.102 37 I CA 0.900 62.203 61.300 0.005 0.000 1.385 37 I CB -0.553 37.445 38.000 -0.003 0.000 1.064 37 I HN -0.087 nan 8.210 nan 0.000 0.414 38 L N 0.715 121.967 121.223 0.048 0.000 2.046 38 L HA -0.264 4.078 4.340 0.002 0.000 0.208 38 L C 2.540 179.499 176.870 0.149 0.000 1.077 38 L CA 1.880 56.746 54.840 0.044 0.000 0.747 38 L CB -0.784 41.252 42.059 -0.038 0.000 0.896 38 L HN 0.276 nan 8.230 nan 0.000 0.432 39 Q N -1.235 118.633 119.800 0.114 0.000 2.084 39 Q HA -0.306 4.035 4.340 0.002 0.000 0.202 39 Q C 2.275 178.375 176.000 0.167 0.000 0.978 39 Q CA 2.038 57.926 55.803 0.141 0.000 0.844 39 Q CB -0.139 28.643 28.738 0.073 0.000 0.898 39 Q HN 0.578 nan 8.270 nan 0.000 0.426 40 Q N -0.601 119.272 119.800 0.123 0.000 2.119 40 Q HA -0.194 4.147 4.340 0.002 0.000 0.201 40 Q C 1.665 177.755 176.000 0.149 0.000 0.972 40 Q CA 1.705 57.572 55.803 0.106 0.000 0.847 40 Q CB -0.549 28.232 28.738 0.072 0.000 0.903 40 Q HN 0.592 nan 8.270 nan 0.000 0.433 41 Y N -0.006 120.339 120.300 0.075 0.000 2.181 41 Y HA -0.270 4.280 4.550 0.001 0.000 0.288 41 Y C 2.357 178.352 175.900 0.158 0.000 1.146 41 Y CA 2.382 60.537 58.100 0.091 0.000 1.164 41 Y CB -0.517 37.982 38.460 0.065 0.000 0.982 41 Y HN 0.423 nan 8.280 nan 0.000 0.515 42 H N -0.456 118.707 119.070 0.155 0.000 2.352 42 H HA -0.155 4.402 4.556 0.002 0.000 0.299 42 H C 1.262 176.567 175.328 -0.039 0.000 1.097 42 H CA 1.942 58.049 56.048 0.098 0.000 1.311 42 H CB 0.040 29.929 29.762 0.212 0.000 1.377 42 H HN 0.403 nan 8.280 nan 0.000 0.504 43 D N -0.787 119.598 120.400 -0.025 0.000 2.123 43 D HA -0.086 4.555 4.640 0.002 0.000 0.200 43 D C 1.982 178.208 176.300 -0.123 0.000 0.976 43 D CA 2.148 56.093 54.000 -0.093 0.000 0.831 43 D CB -0.081 40.723 40.800 0.007 0.000 0.974 43 D HN 0.584 nan 8.370 nan 0.000 0.469 44 T N -5.317 109.179 114.554 -0.097 0.000 3.009 44 T HA 0.380 4.731 4.350 0.002 0.000 0.267 44 T C 1.581 176.213 174.700 -0.113 0.000 0.942 44 T CA 0.642 62.689 62.100 -0.088 0.000 0.883 44 T CB 0.981 69.827 68.868 -0.037 0.000 1.192 44 T HN 0.164 nan 8.240 nan 0.000 0.524 45 G N 1.963 110.654 108.800 -0.181 0.000 2.184 45 G HA2 -0.255 3.706 3.960 0.002 0.000 0.264 45 G HA3 -0.255 3.706 3.960 0.002 0.000 0.264 45 G C -0.043 174.859 174.900 0.002 0.000 0.975 45 G CA 0.161 45.105 45.100 -0.259 0.000 0.642 45 G HN 0.827 nan 8.290 nan 0.000 0.536 46 N N 0.559 119.287 118.700 0.046 0.000 2.626 46 N HA 0.419 5.160 4.740 0.002 0.000 0.249 46 N C 1.553 177.124 175.510 0.103 0.000 1.021 46 N CA -0.402 52.697 53.050 0.082 0.000 0.886 46 N CB 0.379 38.889 38.487 0.038 0.000 1.149 46 N HN 0.534 nan 8.380 nan 0.000 0.517 47 I N -0.258 120.400 120.570 0.145 0.000 2.916 47 I HA -0.001 4.170 4.170 0.002 0.000 0.267 47 I C 0.555 176.708 176.117 0.061 0.000 1.263 47 I CA 0.676 62.043 61.300 0.111 0.000 1.471 47 I CB -0.051 38.011 38.000 0.103 0.000 1.089 47 I HN 0.145 nan 8.210 nan 0.000 0.468 48 N N 1.952 120.682 118.700 0.050 0.000 2.520 48 N HA -0.114 4.627 4.740 0.002 0.000 0.185 48 N C 1.223 176.750 175.510 0.027 0.000 1.068 48 N CA 0.960 54.028 53.050 0.029 0.000 0.911 48 N CB -0.136 38.361 38.487 0.017 0.000 0.961 48 N HN 0.663 nan 8.380 nan 0.000 0.446 49 E N -0.108 120.111 120.200 0.032 0.000 2.474 49 E HA 0.046 4.397 4.350 0.002 0.000 0.194 49 E C -0.122 176.492 176.600 0.023 0.000 1.041 49 E CA 0.040 56.456 56.400 0.026 0.000 0.874 49 E CB 0.217 29.932 29.700 0.024 0.000 0.914 49 E HN 0.116 nan 8.360 nan 0.000 0.498 50 T N 2.366 116.934 114.554 0.023 0.000 2.871 50 T HA -0.037 4.314 4.350 0.002 0.000 0.296 50 T C 0.158 174.857 174.700 -0.002 0.000 0.998 50 T CA 0.029 62.133 62.100 0.006 0.000 1.162 50 T CB 0.201 69.067 68.868 -0.004 0.000 0.947 50 T HN 0.029 nan 8.240 nan 0.000 0.536 51 N N 4.790 123.482 118.700 -0.014 0.000 2.420 51 N HA 0.191 4.932 4.740 0.002 0.000 0.249 51 N C -1.396 174.080 175.510 -0.056 0.000 1.033 51 N CA -2.514 50.528 53.050 -0.013 0.000 0.944 51 N CB 1.355 39.843 38.487 0.000 0.000 1.113 51 N HN 0.210 nan 8.380 nan 0.000 0.502 52 P HA -0.018 nan 4.420 nan 0.000 0.226 52 P C -0.064 177.175 177.300 -0.103 0.000 1.153 52 P CA 0.828 63.870 63.100 -0.096 0.000 0.777 52 P CB 0.544 32.238 31.700 -0.010 0.000 0.794 53 D N -0.704 119.703 120.400 0.013 0.000 2.355 53 D HA -0.009 4.632 4.640 0.002 0.000 0.218 53 D C 0.600 176.995 176.300 0.157 0.000 1.004 53 D CA 0.644 54.734 54.000 0.150 0.000 0.880 53 D CB -0.105 40.772 40.800 0.128 0.000 0.911 53 D HN 0.086 nan 8.370 nan 0.000 0.528 54 S N 0.486 116.172 115.700 -0.023 0.000 2.485 54 S HA 0.251 4.722 4.470 0.002 0.000 0.312 54 S C -0.556 173.977 174.600 -0.110 0.000 1.102 54 S CA -0.554 57.646 58.200 -0.001 0.000 1.066 54 S CB -0.625 62.565 63.200 -0.016 0.000 1.102 54 S HN -0.125 nan 8.310 nan 0.000 0.519 55 F N 5.136 125.103 119.950 0.029 0.000 2.420 55 F HA 0.446 4.974 4.527 0.002 0.000 0.342 55 F C -1.758 174.058 175.800 0.026 0.000 1.113 55 F CA -2.166 55.850 58.000 0.027 0.000 1.059 55 F CB 1.154 40.165 39.000 0.018 0.000 1.128 55 F HN 0.394 nan 8.300 nan 0.000 0.475 56 P HA 0.062 nan 4.420 nan 0.000 0.266 56 P C -0.123 177.247 177.300 0.117 0.000 1.195 56 P CA -0.229 62.940 63.100 0.116 0.000 0.768 56 P CB 0.352 32.105 31.700 0.090 0.000 0.838 57 T N -1.100 113.502 114.554 0.080 0.000 2.748 57 T HA 0.040 4.391 4.350 0.002 0.000 0.304 57 T C 0.871 175.600 174.700 0.048 0.000 1.041 57 T CA -0.266 61.869 62.100 0.058 0.000 1.033 57 T CB 0.337 69.231 68.868 0.043 0.000 0.995 57 T HN 0.230 nan 8.240 nan 0.000 0.536 58 D N 0.563 120.983 120.400 0.034 0.000 2.149 58 D HA -0.063 4.578 4.640 0.002 0.000 0.198 58 D C 2.046 178.361 176.300 0.025 0.000 0.990 58 D CA 1.267 55.283 54.000 0.026 0.000 0.839 58 D CB -0.263 40.547 40.800 0.017 0.000 0.948 58 D HN 0.697 nan 8.370 nan 0.000 0.460 59 E N 0.836 121.050 120.200 0.024 0.000 2.051 59 E HA -0.143 4.208 4.350 0.002 0.000 0.192 59 E C 2.017 178.630 176.600 0.021 0.000 0.991 59 E CA 0.902 57.314 56.400 0.020 0.000 0.799 59 E CB -0.187 29.525 29.700 0.019 0.000 0.748 59 E HN 0.425 nan 8.360 nan 0.000 0.449 60 E N 0.133 120.350 120.200 0.027 0.000 2.106 60 E HA -0.164 4.187 4.350 0.002 0.000 0.192 60 E C 2.152 178.766 176.600 0.024 0.000 0.984 60 E CA 0.746 57.161 56.400 0.026 0.000 0.806 60 E CB -0.076 29.648 29.700 0.040 0.000 0.750 60 E HN 0.090 nan 8.360 nan 0.000 0.458 61 R N 0.968 121.489 120.500 0.035 0.000 2.081 61 R HA -0.154 4.187 4.340 0.002 0.000 0.235 61 R C 1.835 178.153 176.300 0.029 0.000 1.131 61 R CA 1.441 57.563 56.100 0.038 0.000 0.960 61 R CB -0.034 30.291 30.300 0.042 0.000 0.856 61 R HN 0.113 nan 8.270 nan 0.000 0.436 62 N N 1.070 119.783 118.700 0.022 0.000 2.061 62 N HA -0.193 4.548 4.740 0.002 0.000 0.193 62 N C 1.487 177.006 175.510 0.016 0.000 1.030 62 N CA 1.662 54.724 53.050 0.019 0.000 0.856 62 N CB -0.189 38.307 38.487 0.015 0.000 1.023 62 N HN 0.336 nan 8.380 nan 0.000 0.424 63 K N 0.489 120.891 120.400 0.003 0.000 2.097 63 K HA 0.036 4.357 4.320 0.002 0.000 0.205 63 K C 2.147 178.729 176.600 -0.029 0.000 1.050 63 K CA 0.561 56.837 56.287 -0.019 0.000 0.938 63 K CB -0.106 32.370 32.500 -0.040 0.000 0.718 63 K HN 0.141 nan 8.250 nan 0.000 0.442 64 L N 0.841 122.060 121.223 -0.008 0.000 2.056 64 L HA -0.162 4.180 4.340 0.002 0.000 0.207 64 L C 2.296 179.277 176.870 0.185 0.000 1.078 64 L CA 1.028 55.921 54.840 0.088 0.000 0.749 64 L CB -0.425 41.696 42.059 0.103 0.000 0.901 64 L HN 0.159 nan 8.230 nan 0.000 0.433 65 L N -0.427 120.855 121.223 0.098 0.000 2.046 65 L HA -0.189 4.153 4.340 0.002 0.000 0.208 65 L C 2.880 179.790 176.870 0.068 0.000 1.077 65 L CA 1.145 56.034 54.840 0.081 0.000 0.747 65 L CB -0.766 41.317 42.059 0.040 0.000 0.896 65 L HN 0.246 nan 8.230 nan 0.000 0.432 66 A N -0.478 122.370 122.820 0.046 0.000 1.873 66 A HA -0.284 4.038 4.320 0.002 0.000 0.215 66 A C 2.129 179.718 177.584 0.007 0.000 1.186 66 A CA 1.881 53.932 52.037 0.023 0.000 0.616 66 A CB -0.820 18.191 19.000 0.019 0.000 0.823 66 A HN 0.494 nan 8.150 nan 0.000 0.442 67 H N -1.937 117.068 119.070 -0.108 0.000 2.321 67 H HA -0.142 4.415 4.556 0.001 0.000 0.300 67 H C 1.278 176.432 175.328 -0.290 0.000 1.087 67 H CA 2.109 58.013 56.048 -0.241 0.000 1.319 67 H CB -0.260 29.248 29.762 -0.423 0.000 1.379 67 H HN 0.533 nan 8.280 nan 0.000 0.501 68 Y N -0.342 119.943 120.300 -0.025 0.000 2.490 68 Y HA 0.209 4.760 4.550 0.001 0.000 0.281 68 Y C 1.710 177.564 175.900 -0.077 0.000 1.174 68 Y CA 0.401 58.463 58.100 -0.064 0.000 1.295 68 Y CB 0.090 38.563 38.460 0.022 0.000 1.062 68 Y HN 0.437 nan 8.280 nan 0.000 0.522 69 G N 1.513 110.326 108.800 0.022 0.000 2.323 69 G HA2 -0.312 3.649 3.960 0.002 0.000 0.292 69 G HA3 -0.312 3.649 3.960 0.002 0.000 0.292 69 G C -0.116 174.792 174.900 0.014 0.000 1.040 69 G CA 0.066 45.167 45.100 0.001 0.000 0.942 69 G HN 0.394 nan 8.290 nan 0.000 0.506 70 I N 1.039 121.627 120.570 0.030 0.000 2.312 70 I HA 0.512 4.683 4.170 0.002 0.000 0.291 70 I C 0.940 177.050 176.117 -0.012 0.000 1.031 70 I CA -0.289 61.008 61.300 -0.004 0.000 1.293 70 I CB 1.283 39.275 38.000 -0.013 0.000 1.403 70 I HN 0.352 nan 8.210 nan 0.000 0.484 71 A N 6.844 129.649 122.820 -0.025 0.000 2.316 71 A HA 0.728 5.049 4.320 0.002 0.000 0.284 71 A C -0.217 177.351 177.584 -0.027 0.000 1.115 71 A CA -0.440 51.584 52.037 -0.021 0.000 0.812 71 A CB 0.954 19.939 19.000 -0.024 0.000 1.064 71 A HN 0.617 nan 8.150 nan 0.000 0.489 72 V N 0.337 120.245 119.914 -0.010 0.000 2.823 72 V HA 0.582 4.704 4.120 0.002 0.000 0.312 72 V C -0.500 175.607 176.094 0.021 0.000 1.072 72 V CA -1.255 61.050 62.300 0.008 0.000 0.937 72 V CB 1.868 33.709 31.823 0.030 0.000 1.013 72 V HN 0.812 nan 8.190 nan 0.000 0.430 73 N N 1.701 120.426 118.700 0.042 0.000 2.492 73 N HA 0.568 5.309 4.740 0.002 0.000 0.289 73 N C -0.522 175.109 175.510 0.201 0.000 1.133 73 N CA -0.286 52.814 53.050 0.083 0.000 0.961 73 N CB 1.978 40.482 38.487 0.029 0.000 1.186 73 N HN 0.896 nan 8.380 nan 0.000 0.493 74 T N 0.349 115.002 114.554 0.166 0.000 2.824 74 T HA 0.254 4.605 4.350 0.002 0.000 0.282 74 T C -0.270 174.530 174.700 0.167 0.000 0.993 74 T CA -0.846 61.367 62.100 0.189 0.000 0.967 74 T CB 1.289 70.222 68.868 0.109 0.000 0.960 74 T HN 0.518 nan 8.240 nan 0.000 0.441 75 D N 0.635 121.173 120.400 0.229 0.000 2.466 75 D HA 0.203 4.844 4.640 0.002 0.000 0.262 75 D C 0.917 177.276 176.300 0.098 0.000 1.177 75 D CA -0.745 53.335 54.000 0.134 0.000 1.035 75 D CB 0.473 41.382 40.800 0.182 0.000 1.105 75 D HN 0.450 nan 8.370 nan 0.000 0.551 76 D N -0.883 119.553 120.400 0.060 0.000 2.350 76 D HA -0.163 4.479 4.640 0.002 0.000 0.216 76 D C 1.197 177.528 176.300 0.052 0.000 0.968 76 D CA 0.764 54.790 54.000 0.043 0.000 0.894 76 D CB -0.232 40.581 40.800 0.022 0.000 0.909 76 D HN 0.393 nan 8.370 nan 0.000 0.520 77 R N -0.859 119.686 120.500 0.075 0.000 2.334 77 R HA 0.314 4.655 4.340 0.002 0.000 0.216 77 R C 1.237 177.575 176.300 0.064 0.000 0.905 77 R CA 0.442 56.581 56.100 0.064 0.000 1.064 77 R CB 0.480 30.822 30.300 0.070 0.000 1.046 77 R HN 0.287 nan 8.270 nan 0.000 0.508 78 G N 1.119 109.968 108.800 0.081 0.000 2.157 78 G HA2 -0.225 3.736 3.960 0.002 0.000 0.248 78 G HA3 -0.225 3.736 3.960 0.002 0.000 0.248 78 G C -0.135 174.811 174.900 0.078 0.000 0.979 78 G CA -0.197 44.946 45.100 0.071 0.000 0.650 78 G HN 0.204 nan 8.290 nan 0.000 0.529 79 E N 0.015 120.282 120.200 0.112 0.000 2.373 79 E HA 0.550 4.901 4.350 0.002 0.000 0.263 79 E C 0.828 177.485 176.600 0.095 0.000 1.073 79 E CA -0.293 56.138 56.400 0.051 0.000 0.894 79 E CB 1.020 30.724 29.700 0.006 0.000 1.008 79 E HN 0.429 nan 8.360 nan 0.000 0.420 80 L N 1.683 122.861 121.223 -0.075 0.000 2.322 80 L HA 0.467 4.808 4.340 0.002 0.000 0.279 80 L C -0.561 176.210 176.870 -0.165 0.000 1.036 80 L CA -0.735 54.104 54.840 -0.001 0.000 0.807 80 L CB 0.702 42.755 42.059 -0.011 0.000 1.226 80 L HN 0.392 nan 8.230 nan 0.000 0.433 81 W N 3.223 124.545 121.300 0.037 0.000 2.975 81 W HA 0.719 5.380 4.660 0.002 0.000 0.342 81 W C -0.434 176.076 176.519 -0.015 0.000 1.168 81 W CA -0.523 56.861 57.345 0.064 0.000 1.141 81 W CB 1.492 31.030 29.460 0.129 0.000 1.445 81 W HN 0.238 nan 8.180 nan 0.000 0.560 82 I N -1.558 119.165 120.570 0.255 0.000 2.892 82 I HA 0.590 4.761 4.170 0.002 0.000 0.306 82 I C -0.142 176.022 176.117 0.079 0.000 1.078 82 I CA -1.341 59.992 61.300 0.055 0.000 1.032 82 I CB 1.917 39.886 38.000 -0.052 0.000 1.229 82 I HN 0.314 nan 8.210 nan 0.000 0.435 83 E N 1.871 122.041 120.200 -0.050 0.000 2.390 83 E HA 0.058 4.409 4.350 0.002 0.000 0.261 83 E C 0.574 177.276 176.600 0.170 0.000 1.076 83 E CA -0.388 56.047 56.400 0.058 0.000 0.905 83 E CB 1.666 31.360 29.700 -0.010 0.000 0.984 83 E HN 0.653 nan 8.360 nan 0.000 0.427 84 L N 2.632 124.038 121.223 0.304 0.000 2.043 84 L HA -0.271 4.070 4.340 0.002 0.000 0.212 84 L C 2.177 179.061 176.870 0.023 0.000 1.075 84 L CA 2.108 57.094 54.840 0.243 0.000 0.752 84 L CB -0.421 41.831 42.059 0.323 0.000 0.891 84 L HN 0.714 nan 8.230 nan 0.000 0.432 85 E N -0.630 119.586 120.200 0.026 0.000 2.058 85 E HA -0.325 4.026 4.350 0.002 0.000 0.194 85 E C 2.158 178.715 176.600 -0.071 0.000 0.997 85 E CA 1.515 57.901 56.400 -0.023 0.000 0.801 85 E CB -0.084 29.609 29.700 -0.012 0.000 0.746 85 E HN 0.389 nan 8.360 nan 0.000 0.450 86 K N 0.750 121.100 120.400 -0.085 0.000 2.103 86 K HA -0.104 4.218 4.320 0.002 0.000 0.204 86 K C 2.113 178.575 176.600 -0.230 0.000 1.052 86 K CA 1.301 57.506 56.287 -0.137 0.000 0.945 86 K CB -1.041 31.381 32.500 -0.131 0.000 0.722 86 K HN 0.275 nan 8.250 nan 0.000 0.443 87 C N 0.350 119.483 119.300 -0.278 0.000 2.413 87 C HA -0.069 4.392 4.460 0.002 0.000 0.276 87 C C 2.380 177.204 174.990 -0.276 0.000 1.236 87 C CA 1.002 59.764 59.018 -0.425 0.000 1.735 87 C CB -1.099 26.222 27.740 -0.697 0.000 2.031 87 C HN 0.588 nan 8.230 nan 0.000 0.474 88 L N 0.236 121.345 121.223 -0.189 0.000 2.093 88 L HA -0.179 4.163 4.340 0.002 0.000 0.208 88 L C 2.910 179.731 176.870 -0.082 0.000 1.085 88 L CA 1.792 56.580 54.840 -0.086 0.000 0.755 88 L CB -0.819 41.201 42.059 -0.065 0.000 0.904 88 L HN 0.466 nan 8.230 nan 0.000 0.435 89 Q N -0.114 119.621 119.800 -0.108 0.000 2.096 89 Q HA -0.201 4.140 4.340 0.002 0.000 0.204 89 Q C 2.360 178.294 176.000 -0.109 0.000 0.982 89 Q CA 1.380 57.126 55.803 -0.096 0.000 0.850 89 Q CB -0.149 28.536 28.738 -0.087 0.000 0.901 89 Q HN 0.515 nan 8.270 nan 0.000 0.422 90 L N 0.097 121.222 121.223 -0.163 0.000 2.056 90 L HA -0.184 4.157 4.340 0.002 0.000 0.207 90 L C 2.271 179.079 176.870 -0.104 0.000 1.078 90 L CA 0.816 55.542 54.840 -0.190 0.000 0.749 90 L CB -0.391 41.473 42.059 -0.326 0.000 0.901 90 L HN 0.263 nan 8.230 nan 0.000 0.433 91 L N -0.286 120.917 121.223 -0.033 0.000 2.042 91 L HA -0.245 4.096 4.340 0.002 0.000 0.210 91 L C 2.119 179.025 176.870 0.060 0.000 1.076 91 L CA 1.747 56.621 54.840 0.056 0.000 0.749 91 L CB -0.680 41.451 42.059 0.120 0.000 0.893 91 L HN 0.370 nan 8.230 nan 0.000 0.432 92 N N -0.403 118.314 118.700 0.029 0.000 2.142 92 N HA -0.206 4.535 4.740 0.002 0.000 0.186 92 N C 1.927 177.424 175.510 -0.023 0.000 1.023 92 N CA 1.099 54.156 53.050 0.011 0.000 0.852 92 N CB -0.114 38.348 38.487 -0.041 0.000 0.998 92 N HN 0.263 nan 8.380 nan 0.000 0.424 93 M N 0.556 120.116 119.600 -0.067 0.000 2.108 93 M HA -0.124 4.357 4.480 0.002 0.000 0.261 93 M C 1.119 177.295 176.300 -0.207 0.000 1.066 93 M CA 1.559 56.798 55.300 -0.101 0.000 1.107 93 M CB 0.031 32.553 32.600 -0.130 0.000 1.356 93 M HN 0.154 nan 8.290 nan 0.000 0.406 94 L N 0.086 121.162 121.223 -0.245 0.000 2.591 94 L HA 0.031 4.372 4.340 0.002 0.000 0.228 94 L C 0.608 177.432 176.870 -0.077 0.000 1.133 94 L CA -0.166 54.502 54.840 -0.286 0.000 0.880 94 L CB -0.636 41.280 42.059 -0.238 0.000 1.033 94 L HN 0.477 nan 8.230 nan 0.000 0.450 95 N N 0.526 119.220 118.700 -0.010 0.000 2.738 95 N HA -0.222 4.519 4.740 0.002 0.000 0.249 95 N C 0.054 175.617 175.510 0.088 0.000 1.047 95 N CA 0.566 53.648 53.050 0.054 0.000 0.707 95 N CB -1.172 37.347 38.487 0.052 0.000 0.937 95 N HN 0.355 nan 8.380 nan 0.000 0.545 96 L N -0.988 120.312 121.223 0.128 0.000 2.906 96 L HA 0.243 4.584 4.340 0.002 0.000 0.255 96 L C 1.525 178.565 176.870 0.283 0.000 1.166 96 L CA -0.334 54.616 54.840 0.183 0.000 0.977 96 L CB -0.153 42.028 42.059 0.203 0.000 1.313 96 L HN 0.198 nan 8.230 nan 0.000 0.549 97 F N 1.676 121.707 119.950 0.135 0.000 2.134 97 F HA -0.111 4.417 4.527 0.002 0.000 0.299 97 F C 2.160 178.066 175.800 0.177 0.000 1.097 97 F CA 1.855 59.950 58.000 0.160 0.000 1.264 97 F CB -0.162 38.885 39.000 0.078 0.000 1.001 97 F HN 0.061 nan 8.300 nan 0.000 0.479 98 G N 0.406 109.322 108.800 0.193 0.000 2.442 98 G HA2 -0.300 3.661 3.960 0.002 0.000 0.219 98 G HA3 -0.300 3.661 3.960 0.002 0.000 0.219 98 G C 1.569 176.443 174.900 -0.043 0.000 1.141 98 G CA 0.972 46.117 45.100 0.074 0.000 0.763 98 G HN 0.425 nan 8.290 nan 0.000 0.554 99 L N -0.770 120.423 121.223 -0.049 0.000 2.191 99 L HA 0.223 4.564 4.340 0.002 0.000 0.212 99 L C 1.829 178.440 176.870 -0.431 0.000 1.103 99 L CA 1.366 56.071 54.840 -0.226 0.000 0.769 99 L CB -0.310 41.590 42.059 -0.264 0.000 0.908 99 L HN 0.217 nan 8.230 nan 0.000 0.438 100 F N -1.675 118.170 119.950 -0.174 0.000 2.695 100 F HA 0.147 4.675 4.527 0.001 0.000 0.303 100 F C 2.204 177.889 175.800 -0.191 0.000 1.091 100 F CA -0.028 57.865 58.000 -0.178 0.000 1.300 100 F CB -0.217 38.709 39.000 -0.124 0.000 1.071 100 F HN 0.040 nan 8.300 nan 0.000 0.578 101 Q N 0.637 120.318 119.800 -0.199 0.000 2.173 101 Q HA -0.246 4.095 4.340 0.002 0.000 0.208 101 Q C 1.259 177.290 176.000 0.051 0.000 0.989 101 Q CA 1.853 57.568 55.803 -0.146 0.000 0.872 101 Q CB -0.302 28.393 28.738 -0.071 0.000 0.909 101 Q HN 0.455 nan 8.270 nan 0.000 0.420 102 D N -1.397 119.004 120.400 0.001 0.000 2.319 102 D HA 0.042 4.683 4.640 0.002 0.000 0.230 102 D C 0.755 177.055 176.300 0.001 0.000 1.094 102 D CA 0.539 54.545 54.000 0.011 0.000 0.856 102 D CB 0.201 40.985 40.800 -0.026 0.000 0.915 102 D HN 0.176 nan 8.370 nan 0.000 0.517 103 A N -0.631 122.186 122.820 -0.005 0.000 2.348 103 A HA 0.316 4.637 4.320 0.002 0.000 0.224 103 A C -0.006 177.403 177.584 -0.292 0.000 1.227 103 A CA -0.354 51.588 52.037 -0.158 0.000 0.885 103 A CB -0.089 18.789 19.000 -0.203 0.000 0.933 103 A HN 0.131 nan 8.150 nan 0.000 0.506 104 F N 0.501 120.488 119.950 0.061 0.000 2.492 104 F HA 0.581 5.109 4.527 0.002 0.000 0.327 104 F C 0.275 176.128 175.800 0.087 0.000 1.079 104 F CA -0.612 57.437 58.000 0.082 0.000 0.967 104 F CB 1.449 40.509 39.000 0.100 0.000 1.169 104 F HN -0.027 nan 8.300 nan 0.000 0.472 105 E N 1.818 122.182 120.200 0.273 0.000 2.288 105 E HA 0.225 4.576 4.350 0.002 0.000 0.268 105 E C -1.400 175.347 176.600 0.245 0.000 0.885 105 E CA -0.919 55.612 56.400 0.218 0.000 0.767 105 E CB 2.838 32.620 29.700 0.137 0.000 1.220 105 E HN 0.441 nan 8.360 nan 0.000 0.427 106 F N 1.803 121.813 119.950 0.100 0.000 2.484 106 F HA 0.166 4.694 4.527 0.002 0.000 0.360 106 F C 0.265 176.104 175.800 0.065 0.000 1.101 106 F CA 0.093 58.141 58.000 0.079 0.000 1.251 106 F CB 0.681 39.717 39.000 0.060 0.000 1.132 106 F HN 0.296 nan 8.300 nan 0.000 0.570 107 E N 4.767 124.653 120.200 -0.522 0.000 2.255 107 E HA 0.143 4.494 4.350 0.002 0.000 0.256 107 E C -1.155 175.086 176.600 -0.597 0.000 0.887 107 E CA -0.538 55.647 56.400 -0.358 0.000 0.782 107 E CB 0.868 30.468 29.700 -0.166 0.000 1.214 107 E HN 0.650 nan 8.360 nan 0.000 0.417 108 E N 5.026 124.994 120.200 -0.387 0.000 2.406 108 E HA 0.095 4.446 4.350 0.002 0.000 0.258 108 E C -1.564 174.948 176.600 -0.147 0.000 1.043 108 E CA -1.220 55.043 56.400 -0.229 0.000 0.929 108 E CB 0.372 30.105 29.700 0.055 0.000 0.969 108 E HN 0.410 nan 8.360 nan 0.000 0.462 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 109 P CB 0.000 31.656 31.700 -0.073 0.000 0.726