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 2xuy_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.286 177.300 -0.023 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 3 I N 0.555 121.113 120.570 -0.020 0.000 2.662 3 I HA 0.316 4.486 4.170 -0.000 0.000 0.285 3 I C 0.834 176.944 176.117 -0.011 0.000 1.161 3 I CA -0.074 61.219 61.300 -0.012 0.000 1.415 3 I CB 0.313 38.306 38.000 -0.011 0.000 1.385 3 I HN 0.453 nan 8.210 nan 0.000 0.552 4 T N 2.340 116.890 114.554 -0.007 0.000 2.828 4 T HA 0.254 4.604 4.350 -0.000 0.000 0.290 4 T C 0.870 175.568 174.700 -0.005 0.000 1.019 4 T CA -0.589 61.508 62.100 -0.006 0.000 1.031 4 T CB 1.400 70.266 68.868 -0.004 0.000 1.001 4 T HN 0.725 nan 8.240 nan 0.000 0.531 5 K N 0.507 120.904 120.400 -0.005 0.000 2.152 5 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 5 K C 2.325 178.924 176.600 -0.001 0.000 1.048 5 K CA 1.834 58.118 56.287 -0.004 0.000 0.933 5 K CB -0.046 32.451 32.500 -0.005 0.000 0.721 5 K HN 0.729 nan 8.250 nan 0.000 0.447 6 E N 0.518 120.718 120.200 -0.000 0.000 2.051 6 E HA -0.166 4.184 4.350 -0.000 0.000 0.189 6 E C 1.970 178.573 176.600 0.005 0.000 0.979 6 E CA 0.638 57.039 56.400 0.002 0.000 0.803 6 E CB -0.012 29.689 29.700 0.001 0.000 0.761 6 E HN 0.315 nan 8.360 nan 0.000 0.451 7 E N 1.652 121.855 120.200 0.006 0.000 2.209 7 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 7 E C 2.050 178.659 176.600 0.015 0.000 0.993 7 E CA 1.034 57.441 56.400 0.011 0.000 0.819 7 E CB 0.098 29.803 29.700 0.008 0.000 0.745 7 E HN 0.037 nan 8.360 nan 0.000 0.477 8 K N -0.201 120.205 120.400 0.010 0.000 2.097 8 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 8 K C 2.227 178.838 176.600 0.019 0.000 1.050 8 K CA 1.138 57.432 56.287 0.011 0.000 0.938 8 K CB 0.167 32.668 32.500 0.002 0.000 0.718 8 K HN 0.026 nan 8.250 nan 0.000 0.442 9 Q N 1.188 120.996 119.800 0.013 0.000 1.990 9 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 9 Q C 1.954 177.965 176.000 0.019 0.000 0.980 9 Q CA 1.885 57.695 55.803 0.012 0.000 0.832 9 Q CB -0.460 28.282 28.738 0.005 0.000 0.897 9 Q HN 0.307 nan 8.270 nan 0.000 0.427 10 K N 0.757 121.167 120.400 0.016 0.000 2.189 10 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 10 K C 1.750 178.369 176.600 0.031 0.000 1.046 10 K CA 1.808 58.104 56.287 0.015 0.000 0.928 10 K CB -0.786 31.723 32.500 0.015 0.000 0.720 10 K HN 0.032 nan 8.250 nan 0.000 0.458 11 V N 1.183 121.134 119.914 0.062 0.000 2.227 11 V HA -0.200 3.920 4.120 -0.000 0.000 0.238 11 V C 2.421 178.600 176.094 0.143 0.000 1.039 11 V CA 2.037 64.419 62.300 0.138 0.000 0.990 11 V CB -0.533 31.370 31.823 0.133 0.000 0.635 11 V HN 0.340 nan 8.190 nan 0.000 0.453 12 I N -0.159 120.467 120.570 0.094 0.000 2.143 12 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 12 I C 1.653 177.798 176.117 0.047 0.000 1.068 12 I CA 1.638 62.977 61.300 0.066 0.000 1.326 12 I CB -0.409 37.604 38.000 0.021 0.000 1.028 12 I HN 0.427 nan 8.210 nan 0.000 0.412 13 Q N 0.560 120.374 119.800 0.024 0.000 3.151 13 Q HA -0.018 4.322 4.340 -0.000 0.000 0.277 13 Q C 0.274 176.262 176.000 -0.020 0.000 1.343 13 Q CA 0.317 56.120 55.803 0.000 0.000 0.925 13 Q CB 0.226 28.962 28.738 -0.005 0.000 1.771 13 Q HN 0.372 nan 8.270 nan 0.000 0.514 14 E N -1.356 118.829 120.200 -0.025 0.000 2.879 14 E HA 0.012 4.362 4.350 -0.000 0.000 0.286 14 E C -0.192 176.328 176.600 -0.133 0.000 1.111 14 E CA -0.123 56.195 56.400 -0.136 0.000 2.053 14 E CB -0.750 28.820 29.700 -0.215 0.000 2.152 14 E HN 0.237 nan 8.360 nan 0.000 1.073 15 F N 2.482 122.423 119.950 -0.015 0.000 2.494 15 F HA 0.287 4.814 4.527 -0.000 0.000 0.298 15 F C 1.219 177.010 175.800 -0.015 0.000 1.106 15 F CA 0.766 58.758 58.000 -0.013 0.000 1.452 15 F CB -0.334 38.657 39.000 -0.016 0.000 1.085 15 F HN 0.128 nan 8.300 nan 0.000 0.569 16 A N 0.587 123.479 122.820 0.121 0.000 2.507 16 A HA 0.114 4.434 4.320 -0.000 0.000 0.235 16 A C 1.433 179.037 177.584 0.034 0.000 1.070 16 A CA -0.294 51.768 52.037 0.041 0.000 0.768 16 A CB 0.431 19.423 19.000 -0.014 0.000 1.011 16 A HN 0.203 nan 8.150 nan 0.000 0.502 17 R N 0.000 120.507 120.500 0.011 0.000 2.237 17 R HA 0.180 4.520 4.340 -0.000 0.000 0.195 17 R C -0.523 175.883 176.300 0.177 0.000 0.956 17 R CA 0.646 56.796 56.100 0.084 0.000 1.029 17 R CB -0.381 29.988 30.300 0.114 0.000 0.972 17 R HN 0.864 nan 8.270 nan 0.000 0.493 18 F N -1.167 118.799 119.950 0.027 0.000 2.690 18 F HA 0.480 5.007 4.527 -0.000 0.000 0.311 18 F C -3.195 172.616 175.800 0.017 0.000 1.111 18 F CA -3.661 54.350 58.000 0.019 0.000 1.003 18 F CB 0.611 39.622 39.000 0.019 0.000 1.283 18 F HN -0.254 nan 8.300 nan 0.000 0.442 19 P HA 0.293 nan 4.420 nan 0.000 0.253 19 P C 0.614 178.009 177.300 0.158 0.000 1.159 19 P CA 2.187 65.395 63.100 0.181 0.000 0.779 19 P CB 0.064 31.866 31.700 0.170 0.000 0.745 20 G N 2.142 110.922 108.800 -0.032 0.000 2.173 20 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.174 20 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.174 20 G C -0.418 174.311 174.900 -0.284 0.000 1.025 20 G CA -0.362 44.695 45.100 -0.073 0.000 0.706 20 G HN 0.639 nan 8.290 nan 0.000 0.499 21 D N 0.687 120.871 120.400 -0.359 0.000 2.473 21 D HA 0.563 5.203 4.640 -0.000 0.000 0.226 21 D C 1.614 177.789 176.300 -0.209 0.000 1.089 21 D CA 0.304 54.040 54.000 -0.440 0.000 0.883 21 D CB 0.670 41.137 40.800 -0.555 0.000 1.029 21 D HN 0.179 nan 8.370 nan 0.000 0.517 22 T N -0.219 114.244 114.554 -0.151 0.000 3.040 22 T HA 0.258 4.608 4.350 -0.000 0.000 0.252 22 T C 1.390 176.049 174.700 -0.068 0.000 1.064 22 T CA 0.358 62.407 62.100 -0.086 0.000 1.110 22 T CB 0.337 69.168 68.868 -0.061 0.000 0.921 22 T HN 0.246 nan 8.240 nan 0.000 0.480 23 G N 1.640 110.394 108.800 -0.076 0.000 3.142 23 G HA2 0.373 4.333 3.960 -0.000 0.000 0.178 23 G HA3 0.373 4.333 3.960 -0.000 0.000 0.178 23 G C 0.149 175.021 174.900 -0.047 0.000 1.941 23 G CA 0.417 45.486 45.100 -0.052 0.000 0.902 23 G HN 1.176 nan 8.290 nan 0.000 0.517 24 S N -2.133 113.548 115.700 -0.031 0.000 3.344 24 S HA -0.198 4.272 4.470 -0.000 0.000 0.857 24 S C 1.199 175.808 174.600 0.016 0.000 1.135 24 S CA 1.094 59.294 58.200 0.001 0.000 1.051 24 S CB -1.185 62.003 63.200 -0.021 0.000 0.755 24 S HN 0.860 nan 8.310 nan 0.000 0.268 25 T N 5.406 119.995 114.554 0.058 0.000 2.570 25 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 25 T C 1.706 176.429 174.700 0.037 0.000 1.071 25 T CA 1.889 64.028 62.100 0.065 0.000 1.172 25 T CB -0.662 68.306 68.868 0.168 0.000 0.864 25 T HN 0.827 nan 8.240 nan 0.000 0.421 26 E N 0.451 120.682 120.200 0.052 0.000 2.164 26 E HA -0.242 4.108 4.350 -0.000 0.000 0.233 26 E C 2.249 178.840 176.600 -0.015 0.000 1.073 26 E CA 1.883 58.302 56.400 0.032 0.000 0.941 26 E CB -1.092 28.655 29.700 0.078 0.000 0.820 26 E HN 0.323 nan 8.360 nan 0.000 0.486 27 V N 1.594 121.512 119.914 0.008 0.000 2.217 27 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 27 V C 2.582 178.642 176.094 -0.056 0.000 1.050 27 V CA 2.607 64.902 62.300 -0.008 0.000 1.007 27 V CB -0.913 30.904 31.823 -0.010 0.000 0.639 27 V HN 0.353 nan 8.190 nan 0.000 0.452 28 Q N -0.636 119.137 119.800 -0.044 0.000 2.224 28 Q HA -0.262 4.078 4.340 -0.000 0.000 0.213 28 Q C 2.152 178.105 176.000 -0.078 0.000 0.998 28 Q CA 2.330 58.102 55.803 -0.053 0.000 0.895 28 Q CB -0.558 28.156 28.738 -0.040 0.000 0.926 28 Q HN 0.644 nan 8.270 nan 0.000 0.417 29 V N 0.515 120.374 119.914 -0.093 0.000 2.427 29 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 29 V C 2.240 178.208 176.094 -0.209 0.000 1.051 29 V CA 1.544 63.769 62.300 -0.125 0.000 1.048 29 V CB -1.097 30.656 31.823 -0.117 0.000 0.666 29 V HN 0.418 nan 8.190 nan 0.000 0.456 30 A N 0.636 123.274 122.820 -0.304 0.000 1.834 30 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 30 A C 2.187 179.641 177.584 -0.216 0.000 1.203 30 A CA 1.856 53.632 52.037 -0.436 0.000 0.621 30 A CB -0.764 17.925 19.000 -0.517 0.000 0.841 30 A HN 0.358 nan 8.150 nan 0.000 0.446 31 L N -0.543 120.604 121.223 -0.127 0.000 2.011 31 L HA -0.288 4.052 4.340 -0.000 0.000 0.225 31 L C 2.721 179.548 176.870 -0.071 0.000 1.084 31 L CA 2.155 56.952 54.840 -0.073 0.000 0.791 31 L CB -1.556 40.471 42.059 -0.054 0.000 0.898 31 L HN 0.445 nan 8.230 nan 0.000 0.440 32 L N -0.704 120.472 121.223 -0.078 0.000 1.955 32 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 32 L C 2.617 179.445 176.870 -0.071 0.000 1.072 32 L CA 2.170 56.971 54.840 -0.066 0.000 0.755 32 L CB -0.954 41.066 42.059 -0.065 0.000 0.888 32 L HN 0.367 nan 8.230 nan 0.000 0.432 33 T N 0.435 114.931 114.554 -0.097 0.000 2.721 33 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 33 T C 1.738 176.397 174.700 -0.067 0.000 1.038 33 T CA 1.630 63.675 62.100 -0.092 0.000 1.145 33 T CB -0.442 68.344 68.868 -0.137 0.000 0.858 33 T HN 0.123 nan 8.240 nan 0.000 0.459 34 L N 1.558 122.740 121.223 -0.069 0.000 1.970 34 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 34 L C 2.476 179.329 176.870 -0.028 0.000 1.071 34 L CA 1.706 56.524 54.840 -0.038 0.000 0.751 34 L CB -0.724 41.319 42.059 -0.028 0.000 0.889 34 L HN 0.113 nan 8.230 nan 0.000 0.432 35 R N -0.426 120.054 120.500 -0.033 0.000 2.080 35 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 35 R C 2.303 178.592 176.300 -0.019 0.000 1.137 35 R CA 1.976 58.060 56.100 -0.026 0.000 0.943 35 R CB -0.689 29.592 30.300 -0.031 0.000 0.846 35 R HN 0.417 nan 8.270 nan 0.000 0.431 36 I N 1.625 122.179 120.570 -0.026 0.000 2.053 36 I HA -0.393 3.777 4.170 -0.000 0.000 0.236 36 I C 1.842 177.955 176.117 -0.006 0.000 1.038 36 I CA 1.950 63.237 61.300 -0.021 0.000 1.304 36 I CB -0.783 37.198 38.000 -0.031 0.000 1.023 36 I HN 0.335 nan 8.210 nan 0.000 0.395 37 N N 0.160 118.855 118.700 -0.007 0.000 2.133 37 N HA -0.234 4.505 4.740 -0.000 0.000 0.193 37 N C 1.965 177.486 175.510 0.019 0.000 1.012 37 N CA 1.054 54.107 53.050 0.005 0.000 0.871 37 N CB -0.169 38.319 38.487 0.001 0.000 1.011 37 N HN 0.307 nan 8.380 nan 0.000 0.435 38 R N 1.150 121.659 120.500 0.014 0.000 2.070 38 R HA -0.046 4.294 4.340 -0.000 0.000 0.233 38 R C 2.360 178.690 176.300 0.050 0.000 1.137 38 R CA 0.672 56.786 56.100 0.024 0.000 0.945 38 R CB -1.119 29.183 30.300 0.003 0.000 0.845 38 R HN 0.352 nan 8.270 nan 0.000 0.430 39 L N 0.698 121.947 121.223 0.044 0.000 1.990 39 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 39 L C 2.512 179.448 176.870 0.110 0.000 1.072 39 L CA 1.953 56.847 54.840 0.089 0.000 0.755 39 L CB -0.525 41.567 42.059 0.054 0.000 0.889 39 L HN 0.231 nan 8.230 nan 0.000 0.432 40 S N -0.724 115.013 115.700 0.062 0.000 2.402 40 S HA -0.286 4.184 4.470 -0.000 0.000 0.233 40 S C 1.748 176.386 174.600 0.062 0.000 1.030 40 S CA 1.997 60.229 58.200 0.054 0.000 1.003 40 S CB -0.161 63.059 63.200 0.032 0.000 0.813 40 S HN 0.496 nan 8.310 nan 0.000 0.477 41 E N 0.014 120.257 120.200 0.071 0.000 2.076 41 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 41 E C 1.840 178.503 176.600 0.105 0.000 0.979 41 E CA 1.305 57.750 56.400 0.075 0.000 0.807 41 E CB -0.448 29.294 29.700 0.069 0.000 0.761 41 E HN 0.813 nan 8.360 nan 0.000 0.454 42 H N 0.038 119.121 119.070 0.022 0.000 2.390 42 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 42 H C 1.668 177.028 175.328 0.053 0.000 1.106 42 H CA 1.992 58.041 56.048 0.002 0.000 1.297 42 H CB -0.250 29.471 29.762 -0.069 0.000 1.375 42 H HN 0.182 nan 8.280 nan 0.000 0.509 43 L N -0.000 121.145 121.223 -0.131 0.000 2.131 43 L HA -0.044 4.295 4.340 -0.000 0.000 0.206 43 L C 2.361 179.205 176.870 -0.043 0.000 1.087 43 L CA 1.083 55.834 54.840 -0.147 0.000 0.767 43 L CB -0.285 41.787 42.059 0.022 0.000 0.917 43 L HN 0.191 nan 8.230 nan 0.000 0.441 44 K N -0.358 120.047 120.400 0.009 0.000 2.520 44 K HA -0.097 4.223 4.320 -0.000 0.000 0.197 44 K C 1.424 178.035 176.600 0.017 0.000 1.043 44 K CA 0.627 56.926 56.287 0.020 0.000 0.944 44 K CB 0.075 32.593 32.500 0.030 0.000 0.770 44 K HN 0.221 nan 8.250 nan 0.000 0.480 45 V N -0.856 119.075 119.914 0.029 0.000 3.050 45 V HA -0.020 4.100 4.120 -0.000 0.000 0.223 45 V C 0.174 176.277 176.094 0.016 0.000 1.162 45 V CA 0.195 62.526 62.300 0.052 0.000 1.247 45 V CB -0.235 31.689 31.823 0.170 0.000 1.125 45 V HN 0.125 nan 8.190 nan 0.000 0.508 46 H N 1.966 120.930 119.070 -0.176 0.000 3.205 46 H HA 0.236 4.792 4.556 -0.000 0.000 0.262 46 H C 0.781 175.984 175.328 -0.209 0.000 1.333 46 H CA 0.068 56.002 56.048 -0.189 0.000 1.499 46 H CB -0.160 29.465 29.762 -0.229 0.000 1.609 46 H HN 0.332 nan 8.280 nan 0.000 0.498 47 K N 1.568 121.936 120.400 -0.052 0.000 2.426 47 K HA 0.036 4.356 4.320 -0.000 0.000 0.193 47 K C 0.996 177.504 176.600 -0.153 0.000 1.028 47 K CA 0.290 56.536 56.287 -0.068 0.000 1.047 47 K CB 0.514 32.990 32.500 -0.040 0.000 0.821 47 K HN 0.152 nan 8.250 nan 0.000 0.513 48 K N 0.831 121.105 120.400 -0.210 0.000 2.358 48 K HA 0.008 4.328 4.320 -0.000 0.000 0.197 48 K C 0.284 176.632 176.600 -0.420 0.000 1.025 48 K CA 0.325 56.345 56.287 -0.446 0.000 1.104 48 K CB 0.339 32.695 32.500 -0.241 0.000 0.855 48 K HN 0.040 nan 8.250 nan 0.000 0.531 49 D N 1.522 121.827 120.400 -0.158 0.000 2.885 49 D HA -0.055 4.585 4.640 -0.000 0.000 0.234 49 D C 0.634 176.995 176.300 0.102 0.000 1.129 49 D CA 0.050 54.053 54.000 0.006 0.000 0.991 49 D CB -0.013 40.826 40.800 0.065 0.000 1.137 49 D HN 0.110 nan 8.370 nan 0.000 0.459 50 H N 0.183 119.333 119.070 0.133 0.000 2.489 50 H HA -0.116 4.440 4.556 -0.000 0.000 0.295 50 H C 1.227 176.620 175.328 0.109 0.000 1.082 50 H CA 0.954 57.042 56.048 0.067 0.000 1.295 50 H CB -0.079 29.669 29.762 -0.024 0.000 1.380 50 H HN 0.538 nan 8.280 nan 0.000 0.548 51 H N 0.355 119.536 119.070 0.184 0.000 2.267 51 H HA -0.099 4.457 4.556 -0.000 0.000 0.297 51 H C 2.453 177.862 175.328 0.135 0.000 1.080 51 H CA 2.039 58.168 56.048 0.135 0.000 1.278 51 H CB -0.095 29.720 29.762 0.089 0.000 1.365 51 H HN 0.157 nan 8.280 nan 0.000 0.489 52 S N -0.473 115.386 115.700 0.265 0.000 2.399 52 S HA -0.213 4.257 4.470 -0.000 0.000 0.231 52 S C 2.006 176.706 174.600 0.167 0.000 1.022 52 S CA 0.983 59.299 58.200 0.194 0.000 0.983 52 S CB -0.337 63.004 63.200 0.234 0.000 0.803 52 S HN 0.562 nan 8.310 nan 0.000 0.480 53 H N 1.857 120.990 119.070 0.105 0.000 2.460 53 H HA -0.075 4.481 4.556 0.000 0.000 0.297 53 H C 2.369 177.722 175.328 0.042 0.000 1.103 53 H CA 1.595 57.688 56.048 0.074 0.000 1.292 53 H CB -0.075 29.745 29.762 0.096 0.000 1.376 53 H HN 0.333 nan 8.280 nan 0.000 0.531 54 R N 0.191 120.753 120.500 0.102 0.000 2.073 54 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 54 R C 2.572 178.856 176.300 -0.027 0.000 1.120 54 R CA 1.041 57.158 56.100 0.029 0.000 0.967 54 R CB -0.476 29.841 30.300 0.028 0.000 0.862 54 R HN 0.338 nan 8.270 nan 0.000 0.436 55 G N 2.228 111.027 108.800 -0.000 0.000 2.491 55 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.218 55 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.218 55 G C 1.350 176.217 174.900 -0.055 0.000 1.180 55 G CA 0.997 46.089 45.100 -0.013 0.000 0.774 55 G HN 0.324 nan 8.290 nan 0.000 0.562 56 L N 0.507 121.674 121.223 -0.092 0.000 1.997 56 L HA -0.215 4.125 4.340 -0.000 0.000 0.227 56 L C 2.847 179.616 176.870 -0.168 0.000 1.087 56 L CA 1.883 56.631 54.840 -0.154 0.000 0.797 56 L CB -0.594 41.312 42.059 -0.254 0.000 0.902 56 L HN 0.216 nan 8.230 nan 0.000 0.441 57 L N -1.497 119.591 121.223 -0.225 0.000 1.971 57 L HA -0.318 4.021 4.340 -0.000 0.000 0.215 57 L C 2.670 179.494 176.870 -0.077 0.000 1.072 57 L CA 2.522 57.278 54.840 -0.139 0.000 0.758 57 L CB -0.899 41.095 42.059 -0.109 0.000 0.889 57 L HN 0.460 nan 8.230 nan 0.000 0.433 58 M N -1.072 118.492 119.600 -0.060 0.000 2.124 58 M HA -0.361 4.119 4.480 -0.000 0.000 0.253 58 M C 2.399 178.674 176.300 -0.041 0.000 1.077 58 M CA 2.103 57.379 55.300 -0.040 0.000 1.085 58 M CB -0.494 32.088 32.600 -0.030 0.000 1.320 58 M HN 0.273 nan 8.290 nan 0.000 0.404 59 M N -0.024 119.547 119.600 -0.049 0.000 2.086 59 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 59 M C 1.946 178.220 176.300 -0.043 0.000 1.067 59 M CA 1.492 56.765 55.300 -0.045 0.000 1.116 59 M CB -0.022 32.549 32.600 -0.049 0.000 1.348 59 M HN 0.076 nan 8.290 nan 0.000 0.407 60 V N -0.132 119.751 119.914 -0.051 0.000 2.295 60 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 60 V C 2.520 178.597 176.094 -0.028 0.000 1.049 60 V CA 2.064 64.340 62.300 -0.041 0.000 1.024 60 V CB -2.002 29.792 31.823 -0.048 0.000 0.648 60 V HN 0.692 nan 8.190 nan 0.000 0.447 61 G N -0.815 107.968 108.800 -0.029 0.000 2.459 61 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.217 61 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.217 61 G C 1.530 176.422 174.900 -0.014 0.000 1.183 61 G CA 1.190 46.280 45.100 -0.018 0.000 0.776 61 G HN 0.514 nan 8.290 nan 0.000 0.552 62 Q N 0.139 119.926 119.800 -0.021 0.000 2.112 62 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 62 Q C 2.509 178.500 176.000 -0.016 0.000 0.987 62 Q CA 2.065 57.855 55.803 -0.022 0.000 0.858 62 Q CB -0.268 28.453 28.738 -0.028 0.000 0.905 62 Q HN 0.549 nan 8.270 nan 0.000 0.420 63 R N -0.275 120.215 120.500 -0.018 0.000 2.081 63 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 63 R C 2.378 178.686 176.300 0.012 0.000 1.131 63 R CA 1.624 57.717 56.100 -0.012 0.000 0.960 63 R CB -0.237 30.049 30.300 -0.024 0.000 0.856 63 R HN 0.249 nan 8.270 nan 0.000 0.436 64 R N 0.203 120.711 120.500 0.013 0.000 2.112 64 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 64 R C 2.156 178.484 176.300 0.047 0.000 1.137 64 R CA 2.203 58.321 56.100 0.031 0.000 0.944 64 R CB -0.117 30.195 30.300 0.020 0.000 0.857 64 R HN 0.118 nan 8.270 nan 0.000 0.435 65 R N 0.297 120.816 120.500 0.031 0.000 2.103 65 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 65 R C 2.238 178.588 176.300 0.083 0.000 1.132 65 R CA 1.566 57.692 56.100 0.042 0.000 0.925 65 R CB -1.110 29.196 30.300 0.009 0.000 0.842 65 R HN 0.152 nan 8.270 nan 0.000 0.430 66 L N 0.399 121.657 121.223 0.059 0.000 1.978 66 L HA -0.229 4.111 4.340 -0.000 0.000 0.218 66 L C 2.286 179.266 176.870 0.184 0.000 1.075 66 L CA 1.773 56.672 54.840 0.098 0.000 0.767 66 L CB -1.011 41.073 42.059 0.042 0.000 0.890 66 L HN 0.200 nan 8.230 nan 0.000 0.434 67 L N -1.189 120.119 121.223 0.141 0.000 2.012 67 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 67 L C 2.770 179.773 176.870 0.222 0.000 1.073 67 L CA 1.608 56.568 54.840 0.200 0.000 0.748 67 L CB -0.637 41.526 42.059 0.174 0.000 0.891 67 L HN 0.391 nan 8.230 nan 0.000 0.431 68 R N -0.616 119.973 120.500 0.150 0.000 2.105 68 R HA -0.256 4.084 4.340 -0.000 0.000 0.239 68 R C 2.441 178.791 176.300 0.083 0.000 1.135 68 R CA 1.829 57.978 56.100 0.082 0.000 0.967 68 R CB -0.488 29.852 30.300 0.066 0.000 0.861 68 R HN 0.290 nan 8.270 nan 0.000 0.442 69 Y N 1.080 121.391 120.300 0.019 0.000 2.097 69 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 69 Y C 2.001 177.912 175.900 0.019 0.000 1.152 69 Y CA 1.842 59.949 58.100 0.012 0.000 1.136 69 Y CB -0.580 37.891 38.460 0.017 0.000 0.975 69 Y HN 0.105 nan 8.280 nan 0.000 0.498 70 L N 0.964 122.210 121.223 0.040 0.000 2.012 70 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 70 L C 2.662 179.478 176.870 -0.090 0.000 1.073 70 L CA 2.371 57.184 54.840 -0.046 0.000 0.748 70 L CB -1.153 41.017 42.059 0.185 0.000 0.891 70 L HN 0.483 nan 8.230 nan 0.000 0.431 71 Q N -0.871 118.874 119.800 -0.091 0.000 2.181 71 Q HA -0.280 4.060 4.340 -0.000 0.000 0.205 71 Q C 2.357 178.201 176.000 -0.259 0.000 0.980 71 Q CA 1.913 57.502 55.803 -0.356 0.000 0.862 71 Q CB -0.079 28.262 28.738 -0.662 0.000 0.905 71 Q HN 0.496 nan 8.270 nan 0.000 0.429 72 R N -0.687 119.681 120.500 -0.220 0.000 2.173 72 R HA -0.043 4.297 4.340 -0.000 0.000 0.208 72 R C 1.576 177.748 176.300 -0.215 0.000 1.035 72 R CA 0.684 56.671 56.100 -0.188 0.000 1.004 72 R CB 0.303 30.518 30.300 -0.141 0.000 0.917 72 R HN 0.182 nan 8.270 nan 0.000 0.462 73 E N 0.588 120.594 120.200 -0.323 0.000 2.024 73 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 73 E C -0.213 176.289 176.600 -0.164 0.000 0.974 73 E CA 1.032 57.253 56.400 -0.299 0.000 0.810 73 E CB 0.025 29.431 29.700 -0.490 0.000 0.775 73 E HN 0.202 nan 8.360 nan 0.000 0.453 74 D N 0.197 120.520 120.400 -0.129 0.000 2.330 74 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 74 D C -2.307 173.987 176.300 -0.009 0.000 1.306 74 D CA -1.867 52.101 54.000 -0.052 0.000 0.956 74 D CB 1.346 42.134 40.800 -0.020 0.000 1.261 74 D HN -0.183 nan 8.370 nan 0.000 0.544 75 P HA -0.061 nan 4.420 nan 0.000 0.259 75 P C 0.400 177.750 177.300 0.084 0.000 1.307 75 P CA 0.396 63.487 63.100 -0.015 0.000 0.768 75 P CB 0.724 32.384 31.700 -0.067 0.000 1.199 76 E N 2.014 122.261 120.200 0.079 0.000 2.068 76 E HA -0.043 4.307 4.350 -0.000 0.000 0.201 76 E C 2.073 178.732 176.600 0.100 0.000 0.947 76 E CA 0.516 56.962 56.400 0.077 0.000 0.909 76 E CB -0.639 29.088 29.700 0.046 0.000 1.015 76 E HN 0.016 nan 8.360 nan 0.000 0.484 77 R N 0.357 120.908 120.500 0.084 0.000 2.417 77 R HA -0.193 4.147 4.340 -0.000 0.000 0.220 77 R C 1.954 178.318 176.300 0.105 0.000 1.128 77 R CA 1.287 57.436 56.100 0.082 0.000 1.048 77 R CB -0.865 29.482 30.300 0.077 0.000 0.835 77 R HN 0.340 nan 8.270 nan 0.000 0.483 78 Y N 2.022 122.328 120.300 0.011 0.000 2.134 78 Y HA -0.052 4.498 4.550 -0.000 0.000 0.283 78 Y C 2.363 178.272 175.900 0.016 0.000 1.108 78 Y CA 1.206 59.311 58.100 0.008 0.000 1.096 78 Y CB -0.168 38.288 38.460 -0.006 0.000 1.005 78 Y HN -0.151 nan 8.280 nan 0.000 0.487 79 R N 0.591 121.217 120.500 0.209 0.000 2.140 79 R HA -0.306 4.034 4.340 -0.000 0.000 0.250 79 R C 2.363 178.640 176.300 -0.039 0.000 1.150 79 R CA 1.620 57.777 56.100 0.095 0.000 0.966 79 R CB -0.889 29.495 30.300 0.140 0.000 0.869 79 R HN 0.550 nan 8.270 nan 0.000 0.445 80 A N 1.273 124.091 122.820 -0.004 0.000 1.821 80 A HA -0.173 4.146 4.320 -0.000 0.000 0.215 80 A C 2.015 179.581 177.584 -0.029 0.000 1.216 80 A CA 1.195 53.232 52.037 0.001 0.000 0.615 80 A CB -0.992 18.027 19.000 0.032 0.000 0.862 80 A HN 0.252 nan 8.150 nan 0.000 0.450 81 L N 0.230 121.437 121.223 -0.026 0.000 2.026 81 L HA -0.258 4.082 4.340 -0.000 0.000 0.231 81 L C 2.218 179.031 176.870 -0.096 0.000 1.095 81 L CA 2.707 57.531 54.840 -0.025 0.000 0.810 81 L CB -0.770 41.255 42.059 -0.056 0.000 0.909 81 L HN 0.571 nan 8.230 nan 0.000 0.444 82 I N -0.754 119.664 120.570 -0.254 0.000 2.399 82 I HA -0.290 3.880 4.170 -0.000 0.000 0.254 82 I C 2.246 178.278 176.117 -0.143 0.000 1.146 82 I CA 2.334 63.469 61.300 -0.276 0.000 1.412 82 I CB -0.644 37.026 38.000 -0.550 0.000 1.076 82 I HN 0.746 nan 8.210 nan 0.000 0.432 83 E N 0.924 121.068 120.200 -0.094 0.000 2.201 83 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 83 E C 1.307 177.909 176.600 0.003 0.000 0.957 83 E CA 0.018 56.395 56.400 -0.037 0.000 0.858 83 E CB 0.116 29.804 29.700 -0.020 0.000 0.816 83 E HN 0.426 nan 8.360 nan 0.000 0.475 84 K N 0.707 121.127 120.400 0.033 0.000 2.836 84 K HA 0.098 4.418 4.320 -0.000 0.000 0.236 84 K C 0.877 177.568 176.600 0.150 0.000 1.015 84 K CA 0.110 56.449 56.287 0.088 0.000 1.194 84 K CB 0.345 32.908 32.500 0.104 0.000 1.002 84 K HN 0.201 nan 8.250 nan 0.000 0.479 85 L N -1.376 119.889 121.223 0.069 0.000 3.923 85 L HA 0.135 4.475 4.340 -0.000 0.000 0.374 85 L C -0.143 176.729 176.870 0.004 0.000 1.137 85 L CA 0.046 54.916 54.840 0.050 0.000 1.351 85 L CB 0.961 42.994 42.059 -0.043 0.000 1.720 85 L HN 0.379 nan 8.230 nan 0.000 0.634 86 G N 2.748 111.544 108.800 -0.006 0.000 2.487 86 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.243 86 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.243 86 G C -0.479 174.407 174.900 -0.023 0.000 0.918 86 G CA 0.606 45.700 45.100 -0.011 0.000 1.260 86 G HN 0.589 nan 8.290 nan 0.000 0.408 87 I N -2.264 118.285 120.570 -0.036 0.000 3.263 87 I HA 0.899 5.069 4.170 -0.000 0.000 0.314 87 I C 0.234 176.338 176.117 -0.022 0.000 1.269 87 I CA -1.749 59.532 61.300 -0.032 0.000 0.942 87 I CB 1.903 39.874 38.000 -0.049 0.000 1.305 87 I HN 0.415 nan 8.210 nan 0.000 0.474 88 R N 1.145 121.642 120.500 -0.005 0.000 2.855 88 R HA -0.065 4.275 4.340 -0.000 0.000 0.288 88 R C -0.614 175.696 176.300 0.017 0.000 0.942 88 R CA 0.889 56.998 56.100 0.015 0.000 0.705 88 R CB -1.668 28.654 30.300 0.035 0.000 1.791 88 R HN 1.265 nan 8.270 nan 0.000 0.478 89 G N 0.000 108.808 108.800 0.014 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.109 45.100 0.015 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925