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 2xsy_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.591 174.600 -0.014 0.000 0.000 4 S CA 0.000 58.191 58.200 -0.014 0.000 0.000 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.000 5 L N 4.926 126.131 121.223 -0.028 0.000 2.878 5 L HA -0.013 4.327 4.340 -0.000 0.000 0.285 5 L C 1.305 178.206 176.870 0.050 0.000 1.090 5 L CA 1.088 55.926 54.840 -0.004 0.000 1.030 5 L CB -0.128 41.958 42.059 0.044 0.000 1.431 5 L HN 0.791 nan 8.230 nan 0.000 0.456 6 K N 2.938 123.352 120.400 0.024 0.000 2.358 6 K HA 0.085 4.405 4.320 -0.000 0.000 0.197 6 K C 0.085 176.702 176.600 0.028 0.000 1.025 6 K CA 0.136 56.439 56.287 0.026 0.000 1.104 6 K CB 0.392 32.900 32.500 0.012 0.000 0.855 6 K HN 0.206 nan 8.250 nan 0.000 0.531 7 K N 0.969 121.389 120.400 0.033 0.000 2.842 7 K HA 0.478 4.798 4.320 -0.000 0.000 0.176 7 K C -0.635 175.996 176.600 0.051 0.000 1.080 7 K CA 0.211 56.517 56.287 0.030 0.000 0.954 7 K CB 0.744 33.254 32.500 0.017 0.000 1.203 7 K HN 0.464 nan 8.250 nan 0.000 0.611 8 G N -1.060 107.779 108.800 0.064 0.000 2.331 8 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.479 8 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.479 8 G C -0.960 174.017 174.900 0.129 0.000 1.262 8 G CA -0.381 44.772 45.100 0.089 0.000 1.029 8 G HN 0.093 nan 8.290 nan 0.000 0.487 9 V N 0.728 120.726 119.914 0.139 0.000 3.486 9 V HA 0.225 4.345 4.120 -0.000 0.000 0.335 9 V C 1.009 177.024 176.094 -0.132 0.000 1.506 9 V CA 0.890 63.223 62.300 0.055 0.000 1.206 9 V CB -0.335 31.463 31.823 -0.042 0.000 1.049 9 V HN 1.938 nan 8.190 nan 0.000 0.502 10 F N -0.163 119.781 119.950 -0.010 0.000 2.566 10 F HA -0.213 4.314 4.527 -0.000 0.000 0.177 10 F C 0.004 175.793 175.800 -0.019 0.000 1.103 10 F CA 0.543 58.536 58.000 -0.013 0.000 0.756 10 F CB -1.709 37.286 39.000 -0.008 0.000 0.571 10 F HN 0.082 nan 8.300 nan 0.000 0.814 11 V N 2.491 122.257 119.914 -0.246 0.000 2.439 11 V HA 0.079 4.199 4.120 -0.000 0.000 0.271 11 V C 0.600 176.602 176.094 -0.154 0.000 1.040 11 V CA -0.400 61.744 62.300 -0.260 0.000 1.002 11 V CB 0.123 31.821 31.823 -0.208 0.000 1.000 11 V HN 0.388 nan 8.190 nan 0.000 0.477 12 D N 5.649 125.940 120.400 -0.182 0.000 2.570 12 D HA -0.046 4.594 4.640 -0.000 0.000 0.243 12 D C 1.095 177.223 176.300 -0.287 0.000 1.171 12 D CA 0.514 54.348 54.000 -0.276 0.000 0.879 12 D CB 0.789 41.331 40.800 -0.431 0.000 1.143 12 D HN 0.619 nan 8.370 nan 0.000 0.511 13 D N 1.420 121.693 120.400 -0.212 0.000 2.144 13 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 13 D C 1.647 177.925 176.300 -0.036 0.000 0.978 13 D CA 0.777 54.720 54.000 -0.096 0.000 0.833 13 D CB -0.198 40.581 40.800 -0.035 0.000 0.961 13 D HN 0.735 nan 8.370 nan 0.000 0.470 14 H N -0.085 119.004 119.070 0.031 0.000 2.566 14 H HA -0.014 4.542 4.556 -0.000 0.000 0.285 14 H C 1.517 176.866 175.328 0.035 0.000 1.041 14 H CA 0.092 56.163 56.048 0.037 0.000 1.207 14 H CB 0.142 29.937 29.762 0.056 0.000 1.353 14 H HN 0.149 nan 8.280 nan 0.000 0.604 15 L N -0.236 121.045 121.223 0.096 0.000 2.588 15 L HA 0.006 4.346 4.340 -0.000 0.000 0.194 15 L C 2.226 179.107 176.870 0.019 0.000 1.070 15 L CA 0.161 55.049 54.840 0.081 0.000 0.852 15 L CB -0.343 41.736 42.059 0.033 0.000 1.199 15 L HN 0.222 nan 8.230 nan 0.000 0.486 16 L N 0.885 122.100 121.223 -0.014 0.000 2.021 16 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 16 L C 2.537 179.404 176.870 -0.004 0.000 1.074 16 L CA 2.041 56.872 54.840 -0.014 0.000 0.760 16 L CB -0.731 41.314 42.059 -0.023 0.000 0.889 16 L HN 0.355 nan 8.230 nan 0.000 0.433 17 E N -0.202 120.003 120.200 0.009 0.000 2.047 17 E HA -0.276 4.074 4.350 -0.000 0.000 0.191 17 E C 1.973 178.576 176.600 0.006 0.000 0.987 17 E CA 1.194 57.601 56.400 0.012 0.000 0.799 17 E CB 0.018 29.736 29.700 0.031 0.000 0.752 17 E HN 0.176 nan 8.360 nan 0.000 0.449 18 K N -0.198 120.212 120.400 0.016 0.000 2.525 18 K HA 0.037 4.356 4.320 -0.000 0.000 0.192 18 K C 1.363 177.935 176.600 -0.046 0.000 1.029 18 K CA 0.228 56.512 56.287 -0.005 0.000 1.029 18 K CB 0.361 32.875 32.500 0.023 0.000 0.814 18 K HN 0.047 nan 8.250 nan 0.000 0.503 19 V N -0.384 119.505 119.914 -0.042 0.000 2.788 19 V HA 0.040 4.160 4.120 -0.000 0.000 0.241 19 V C 1.594 177.649 176.094 -0.066 0.000 1.083 19 V CA 0.786 63.041 62.300 -0.075 0.000 1.103 19 V CB 0.029 31.833 31.823 -0.032 0.000 0.800 19 V HN 0.223 nan 8.190 nan 0.000 0.476 20 L N 0.520 121.724 121.223 -0.031 0.000 2.446 20 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 20 L C 2.387 179.243 176.870 -0.022 0.000 1.116 20 L CA 1.059 55.887 54.840 -0.019 0.000 0.844 20 L CB -0.260 41.795 42.059 -0.007 0.000 0.970 20 L HN 0.545 nan 8.230 nan 0.000 0.457 21 E N -0.094 120.089 120.200 -0.028 0.000 2.358 21 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 21 E C 1.459 178.035 176.600 -0.039 0.000 1.010 21 E CA 0.592 56.977 56.400 -0.025 0.000 0.856 21 E CB 0.232 29.921 29.700 -0.018 0.000 0.795 21 E HN 0.284 nan 8.360 nan 0.000 0.504 22 L N 1.193 122.376 121.223 -0.067 0.000 2.965 22 L HA 0.271 4.611 4.340 -0.000 0.000 0.254 22 L C 0.624 177.438 176.870 -0.094 0.000 1.220 22 L CA 0.217 54.999 54.840 -0.097 0.000 1.023 22 L CB 0.065 42.027 42.059 -0.162 0.000 1.355 22 L HN 0.164 nan 8.230 nan 0.000 0.545 23 N N 0.032 118.708 118.700 -0.041 0.000 2.181 23 N HA 0.140 4.880 4.740 -0.000 0.000 0.207 23 N C 0.655 176.173 175.510 0.013 0.000 1.182 23 N CA 0.161 53.217 53.050 0.011 0.000 0.893 23 N CB 0.779 39.280 38.487 0.024 0.000 1.032 23 N HN 0.141 nan 8.380 nan 0.000 0.513 24 A N 0.851 123.671 122.820 -0.000 0.000 2.923 24 A HA 0.439 4.759 4.320 -0.000 0.000 0.306 24 A C 0.173 177.759 177.584 0.002 0.000 1.542 24 A CA -0.159 51.880 52.037 0.002 0.000 1.225 24 A CB -0.445 18.553 19.000 -0.002 0.000 1.147 24 A HN 0.317 nan 8.150 nan 0.000 0.542 25 K N 0.617 121.023 120.400 0.011 0.000 3.368 25 K HA -0.132 4.188 4.320 -0.000 0.000 0.263 25 K C 0.707 177.322 176.600 0.024 0.000 1.335 25 K CA 0.330 56.625 56.287 0.013 0.000 0.890 25 K CB -1.861 30.643 32.500 0.006 0.000 1.605 25 K HN 1.760 nan 8.250 nan 0.000 0.517 26 G N 2.368 111.190 108.800 0.036 0.000 2.088 26 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.236 26 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.236 26 G C 0.494 175.432 174.900 0.063 0.000 0.582 26 G CA 1.385 46.529 45.100 0.073 0.000 1.030 26 G HN 0.458 nan 8.290 nan 0.000 0.395 27 E N 1.169 121.377 120.200 0.013 0.000 4.410 27 E HA 0.152 4.502 4.350 -0.000 0.000 0.581 27 E C 1.921 178.536 176.600 0.025 0.000 0.467 27 E CA 0.280 56.685 56.400 0.009 0.000 3.898 27 E CB 0.158 29.849 29.700 -0.014 0.000 2.325 27 E HN 0.373 nan 8.360 nan 0.000 0.307 28 K N 0.079 120.482 120.400 0.005 0.000 2.764 28 K HA 0.017 4.337 4.320 -0.000 0.000 0.324 28 K C 1.136 177.747 176.600 0.019 0.000 1.041 28 K CA 0.780 57.076 56.287 0.015 0.000 1.188 28 K CB -0.134 32.364 32.500 -0.003 0.000 1.312 28 K HN 0.390 nan 8.250 nan 0.000 0.525 29 R N -1.270 119.228 120.500 -0.004 0.000 2.289 29 R HA 0.169 4.509 4.340 -0.000 0.000 0.176 29 R C 0.189 176.471 176.300 -0.031 0.000 0.625 29 R CA 0.012 56.111 56.100 -0.003 0.000 0.896 29 R CB -1.425 28.916 30.300 0.070 0.000 1.430 29 R HN 0.258 nan 8.270 nan 0.000 0.473 30 L N 2.534 123.733 121.223 -0.040 0.000 2.530 30 L HA 0.321 4.661 4.340 -0.000 0.000 0.247 30 L C -0.234 176.581 176.870 -0.092 0.000 1.416 30 L CA 0.131 54.935 54.840 -0.060 0.000 1.202 30 L CB -0.047 41.982 42.059 -0.050 0.000 1.415 30 L HN 0.381 nan 8.230 nan 0.000 0.443 31 I N 3.161 123.671 120.570 -0.100 0.000 2.268 31 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 31 I C -0.063 175.944 176.117 -0.184 0.000 1.125 31 I CA -0.552 60.679 61.300 -0.116 0.000 1.236 31 I CB -0.085 37.864 38.000 -0.086 0.000 1.469 31 I HN 0.333 nan 8.210 nan 0.000 0.512 32 K N 5.316 125.535 120.400 -0.302 0.000 2.171 32 K HA 0.173 4.493 4.320 -0.000 0.000 0.274 32 K C 0.144 176.414 176.600 -0.550 0.000 1.110 32 K CA -0.107 55.800 56.287 -0.635 0.000 0.952 32 K CB 0.652 32.548 32.500 -1.006 0.000 1.309 32 K HN 0.447 nan 8.250 nan 0.000 0.414 33 T N 0.549 114.910 114.554 -0.321 0.000 2.897 33 T HA 0.277 4.627 4.350 -0.000 0.000 0.278 33 T C 0.101 174.736 174.700 -0.109 0.000 0.981 33 T CA -0.543 61.513 62.100 -0.073 0.000 0.973 33 T CB 0.547 69.475 68.868 0.100 0.000 1.092 33 T HN 0.643 nan 8.240 nan 0.000 0.543 34 W N 0.629 122.041 121.300 0.187 0.000 2.741 34 W HA 0.170 4.830 4.660 -0.000 0.000 0.317 34 W C 1.187 177.844 176.519 0.230 0.000 1.029 34 W CA -0.162 57.314 57.345 0.219 0.000 1.511 34 W CB -0.077 29.455 29.460 0.119 0.000 1.025 34 W HN 0.738 nan 8.180 nan 0.000 0.554 35 S N 1.979 117.952 115.700 0.456 0.000 4.175 35 S HA 0.053 4.523 4.470 -0.000 0.000 0.193 35 S C 1.301 176.025 174.600 0.207 0.000 1.373 35 S CA -0.384 58.006 58.200 0.317 0.000 0.908 35 S CB -0.494 62.845 63.200 0.232 0.000 1.547 35 S HN 0.379 nan 8.310 nan 0.000 0.440 36 R N 1.599 122.224 120.500 0.208 0.000 2.303 36 R HA -0.131 4.209 4.340 -0.000 0.000 0.225 36 R C 1.292 177.669 176.300 0.129 0.000 1.114 36 R CA 1.215 57.404 56.100 0.148 0.000 1.007 36 R CB -0.572 29.810 30.300 0.136 0.000 0.861 36 R HN 0.597 nan 8.270 nan 0.000 0.471 37 R N 1.117 121.711 120.500 0.157 0.000 2.310 37 R HA 0.104 4.444 4.340 -0.000 0.000 0.202 37 R C 0.200 176.588 176.300 0.146 0.000 0.933 37 R CA 0.454 56.670 56.100 0.193 0.000 1.054 37 R CB 0.193 30.640 30.300 0.243 0.000 0.985 37 R HN 0.195 nan 8.270 nan 0.000 0.489 38 S N 0.068 115.764 115.700 -0.007 0.000 2.525 38 S HA 0.269 4.739 4.470 -0.000 0.000 0.278 38 S C 0.126 174.572 174.600 -0.256 0.000 1.234 38 S CA -0.843 57.209 58.200 -0.246 0.000 1.058 38 S CB 1.555 64.652 63.200 -0.173 0.000 0.983 38 S HN 0.060 nan 8.310 nan 0.000 0.495 39 T N 3.063 117.340 114.554 -0.460 0.000 2.939 39 T HA 0.094 4.444 4.350 -0.000 0.000 0.319 39 T C 0.569 175.204 174.700 -0.108 0.000 1.082 39 T CA 0.120 62.069 62.100 -0.252 0.000 1.133 39 T CB -0.164 68.531 68.868 -0.288 0.000 1.019 39 T HN 0.563 nan 8.240 nan 0.000 0.548 40 I N 3.582 124.146 120.570 -0.010 0.000 2.517 40 I HA 0.034 4.204 4.170 -0.000 0.000 0.285 40 I C 0.878 176.998 176.117 0.005 0.000 1.106 40 I CA -0.436 60.889 61.300 0.042 0.000 1.402 40 I CB 0.612 38.697 38.000 0.142 0.000 1.399 40 I HN 0.473 nan 8.210 nan 0.000 0.535 41 V N 6.342 126.253 119.914 -0.005 0.000 2.703 41 V HA -0.051 4.069 4.120 -0.000 0.000 0.300 41 V C -1.827 174.263 176.094 -0.007 0.000 1.063 41 V CA -0.873 61.420 62.300 -0.012 0.000 1.240 41 V CB -0.367 31.458 31.823 0.002 0.000 0.845 41 V HN 0.681 nan 8.190 nan 0.000 0.476 42 P HA 0.022 nan 4.420 nan 0.000 0.240 42 P C 0.516 177.810 177.300 -0.010 0.000 1.186 42 P CA 1.333 64.428 63.100 -0.009 0.000 0.755 42 P CB 0.151 31.844 31.700 -0.011 0.000 0.870 43 E N -2.661 117.532 120.200 -0.012 0.000 3.874 43 E HA 0.185 4.535 4.350 -0.000 0.000 0.216 43 E C -0.095 176.484 176.600 -0.034 0.000 1.307 43 E CA -0.488 55.901 56.400 -0.017 0.000 1.536 43 E CB -0.519 29.177 29.700 -0.007 0.000 1.996 43 E HN -0.164 nan 8.360 nan 0.000 0.602 44 M N 3.408 123.004 119.600 -0.007 0.000 2.603 44 M HA -0.009 4.471 4.480 -0.000 0.000 0.399 44 M C -0.051 176.179 176.300 -0.117 0.000 1.745 44 M CA 0.471 55.772 55.300 0.000 0.000 1.055 44 M CB -0.544 32.164 32.600 0.180 0.000 2.144 44 M HN 0.214 nan 8.290 nan 0.000 0.483 45 V N 1.022 120.754 119.914 -0.303 0.000 3.182 45 V HA 1.032 5.152 4.120 -0.000 0.000 0.311 45 V C 1.015 176.766 176.094 -0.572 0.000 1.221 45 V CA -0.140 61.955 62.300 -0.342 0.000 1.060 45 V CB 1.138 32.823 31.823 -0.230 0.000 1.164 45 V HN 0.927 nan 8.190 nan 0.000 0.466 46 G N 0.080 108.501 108.800 -0.631 0.000 2.934 46 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.231 46 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.231 46 G C 0.344 174.866 174.900 -0.630 0.000 1.235 46 G CA 0.779 45.434 45.100 -0.741 0.000 0.812 46 G HN 1.362 nan 8.290 nan 0.000 0.521 47 H N 3.390 122.275 119.070 -0.308 0.000 3.276 47 H HA 0.333 4.889 4.556 -0.000 0.000 0.247 47 H C 1.389 176.594 175.328 -0.205 0.000 0.991 47 H CA 0.952 56.889 56.048 -0.185 0.000 1.431 47 H CB -0.803 28.884 29.762 -0.124 0.000 1.548 47 H HN 0.704 nan 8.280 nan 0.000 0.513 48 T N 1.174 115.700 114.554 -0.046 0.000 2.926 48 T HA 0.395 4.745 4.350 -0.000 0.000 0.307 48 T C 0.731 175.429 174.700 -0.004 0.000 1.059 48 T CA -0.632 61.456 62.100 -0.020 0.000 1.122 48 T CB 0.740 69.663 68.868 0.091 0.000 0.972 48 T HN 0.400 nan 8.240 nan 0.000 0.545 49 I N 1.632 122.200 120.570 -0.002 0.000 2.418 49 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 49 I C 0.745 176.861 176.117 -0.003 0.000 1.008 49 I CA -1.454 59.841 61.300 -0.008 0.000 1.104 49 I CB 1.775 39.782 38.000 0.011 0.000 1.264 49 I HN 0.858 nan 8.210 nan 0.000 0.438 50 A N 6.361 129.146 122.820 -0.060 0.000 2.810 50 A HA 0.226 4.546 4.320 -0.000 0.000 0.247 50 A C 0.599 178.217 177.584 0.056 0.000 1.576 50 A CA -0.223 51.786 52.037 -0.046 0.000 1.294 50 A CB -0.961 17.894 19.000 -0.240 0.000 0.976 50 A HN 0.548 nan 8.150 nan 0.000 0.631 51 V N 1.166 121.124 119.914 0.074 0.000 2.699 51 V HA -0.205 3.915 4.120 -0.000 0.000 0.296 51 V C 0.518 176.708 176.094 0.160 0.000 1.030 51 V CA 0.858 63.227 62.300 0.115 0.000 1.219 51 V CB -1.265 30.628 31.823 0.118 0.000 0.848 51 V HN 0.601 nan 8.190 nan 0.000 0.468 52 Y N 6.650 126.925 120.300 -0.042 0.000 2.300 52 Y HA 0.418 4.968 4.550 0.000 0.000 0.328 52 Y C 0.802 176.676 175.900 -0.042 0.000 1.270 52 Y CA -0.993 56.995 58.100 -0.188 0.000 1.352 52 Y CB 1.048 39.161 38.460 -0.578 0.000 1.286 52 Y HN 0.832 nan 8.280 nan 0.000 0.536 53 N N 1.934 120.281 118.700 -0.588 0.000 2.711 53 N HA 0.272 5.012 4.740 -0.000 0.000 0.263 53 N C 0.473 175.617 175.510 -0.610 0.000 1.667 53 N CA -0.202 52.600 53.050 -0.412 0.000 0.785 53 N CB 0.701 39.062 38.487 -0.211 0.000 1.231 53 N HN 0.948 nan 8.380 nan 0.000 0.503 54 G N 0.555 108.931 108.800 -0.707 0.000 2.542 54 G HA2 -0.525 3.435 3.960 -0.000 0.000 0.251 54 G HA3 -0.525 3.435 3.960 -0.000 0.000 0.251 54 G C 0.972 175.617 174.900 -0.425 0.000 1.016 54 G CA 1.651 46.523 45.100 -0.380 0.000 0.646 54 G HN 0.716 nan 8.290 nan 0.000 0.553 55 K N 0.384 120.409 120.400 -0.625 0.000 2.312 55 K HA 0.356 4.676 4.320 -0.000 0.000 0.230 55 K C 1.184 177.655 176.600 -0.217 0.000 1.048 55 K CA 1.247 57.369 56.287 -0.275 0.000 0.938 55 K CB -0.010 32.388 32.500 -0.170 0.000 1.139 55 K HN 0.671 nan 8.250 nan 0.000 0.461 56 Q N -0.397 119.238 119.800 -0.275 0.000 2.456 56 Q HA 0.307 4.647 4.340 -0.000 0.000 0.284 56 Q C -1.100 174.885 176.000 -0.026 0.000 1.061 56 Q CA -0.947 54.861 55.803 0.008 0.000 0.799 56 Q CB 1.070 29.841 28.738 0.054 0.000 1.445 56 Q HN 0.213 nan 8.270 nan 0.000 0.411 57 H N 1.455 120.665 119.070 0.234 0.000 3.138 57 H HA 0.099 4.655 4.556 0.000 0.000 0.275 57 H C 0.056 175.397 175.328 0.023 0.000 0.997 57 H CA 0.208 56.309 56.048 0.089 0.000 1.460 57 H CB 0.458 30.203 29.762 -0.029 0.000 1.524 57 H HN 0.450 nan 8.280 nan 0.000 0.532 58 V N 3.825 123.812 119.914 0.121 0.000 2.352 58 V HA 0.177 4.297 4.120 -0.000 0.000 0.253 58 V C -2.133 174.006 176.094 0.074 0.000 1.083 58 V CA -2.112 60.234 62.300 0.077 0.000 0.993 58 V CB 0.520 32.376 31.823 0.055 0.000 1.111 58 V HN 0.462 nan 8.190 nan 0.000 0.490 59 P HA -0.004 nan 4.420 nan 0.000 0.247 59 P C -0.415 176.920 177.300 0.059 0.000 1.147 59 P CA 0.842 63.972 63.100 0.051 0.000 0.964 59 P CB 0.955 32.680 31.700 0.042 0.000 0.944 60 V N 6.294 126.247 119.914 0.065 0.000 2.447 60 V HA 0.244 4.364 4.120 -0.000 0.000 0.292 60 V C -0.043 176.093 176.094 0.071 0.000 1.021 60 V CA -1.074 61.267 62.300 0.068 0.000 0.850 60 V CB 1.085 32.953 31.823 0.075 0.000 1.005 60 V HN 0.321 nan 8.190 nan 0.000 0.426 61 Y N 6.160 126.421 120.300 -0.067 0.000 2.156 61 Y HA 0.290 4.840 4.550 0.000 0.000 0.403 61 Y C 0.463 176.291 175.900 -0.119 0.000 1.239 61 Y CA 1.130 59.183 58.100 -0.079 0.000 1.824 61 Y CB 0.596 39.005 38.460 -0.085 0.000 1.526 61 Y HN 0.599 nan 8.280 nan 0.000 0.750 62 I N 1.745 122.068 120.570 -0.411 0.000 2.771 62 I HA 0.116 4.286 4.170 -0.000 0.000 0.268 62 I C -0.031 175.887 176.117 -0.331 0.000 1.589 62 I CA 0.028 61.120 61.300 -0.347 0.000 0.838 62 I CB -0.457 37.365 38.000 -0.296 0.000 1.551 62 I HN 0.732 nan 8.210 nan 0.000 0.545 63 T N 0.727 115.225 114.554 -0.094 0.000 3.681 63 T HA 0.119 4.469 4.350 -0.000 0.000 0.423 63 T C 0.951 175.619 174.700 -0.052 0.000 1.156 63 T CA 1.090 63.194 62.100 0.007 0.000 1.072 63 T CB 0.401 69.293 68.868 0.040 0.000 1.505 63 T HN 0.595 nan 8.240 nan 0.000 0.516 64 E N -0.372 119.817 120.200 -0.017 0.000 2.132 64 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 64 E C 2.277 178.882 176.600 0.009 0.000 0.951 64 E CA 0.041 56.433 56.400 -0.014 0.000 0.843 64 E CB -0.071 29.627 29.700 -0.004 0.000 0.807 64 E HN 0.552 nan 8.360 nan 0.000 0.467 65 N N 1.530 120.240 118.700 0.017 0.000 2.112 65 N HA -0.195 4.545 4.740 -0.000 0.000 0.200 65 N C 1.064 176.643 175.510 0.114 0.000 1.011 65 N CA 1.746 54.826 53.050 0.049 0.000 0.891 65 N CB -0.446 38.059 38.487 0.030 0.000 1.060 65 N HN 0.384 nan 8.380 nan 0.000 0.478 66 M N 0.869 120.530 119.600 0.102 0.000 2.869 66 M HA 0.109 4.589 4.480 -0.000 0.000 0.299 66 M C 0.612 177.058 176.300 0.244 0.000 1.508 66 M CA 0.140 55.605 55.300 0.275 0.000 1.551 66 M CB 0.037 32.721 32.600 0.139 0.000 1.384 66 M HN -0.258 nan 8.290 nan 0.000 0.491 67 V N 3.388 123.440 119.914 0.231 0.000 2.398 67 V HA 0.064 4.184 4.120 -0.000 0.000 0.236 67 V C 2.424 178.559 176.094 0.067 0.000 1.054 67 V CA 2.051 64.413 62.300 0.104 0.000 1.060 67 V CB -1.027 30.826 31.823 0.049 0.000 0.707 67 V HN 0.867 nan 8.190 nan 0.000 0.480 68 G N -0.317 108.464 108.800 -0.031 0.000 2.394 68 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.215 68 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.215 68 G C 0.664 175.495 174.900 -0.115 0.000 1.165 68 G CA 0.092 45.119 45.100 -0.122 0.000 0.784 68 G HN 0.592 nan 8.290 nan 0.000 0.535 69 H N 1.117 120.223 119.070 0.060 0.000 3.181 69 H HA -0.010 4.546 4.556 0.000 0.000 0.316 69 H C 0.188 175.523 175.328 0.012 0.000 0.995 69 H CA 0.551 56.612 56.048 0.021 0.000 1.332 69 H CB 0.468 30.244 29.762 0.023 0.000 1.245 69 H HN 0.102 nan 8.280 nan 0.000 0.592 70 K N 3.970 124.410 120.400 0.068 0.000 2.249 70 K HA 0.091 4.411 4.320 -0.000 0.000 0.280 70 K C 1.736 178.351 176.600 0.024 0.000 1.033 70 K CA -0.478 55.836 56.287 0.045 0.000 0.946 70 K CB 1.196 33.737 32.500 0.068 0.000 1.005 70 K HN 0.493 nan 8.250 nan 0.000 0.469 71 L N 1.617 122.895 121.223 0.092 0.000 2.011 71 L HA -0.330 4.010 4.340 -0.000 0.000 0.225 71 L C 2.230 179.144 176.870 0.074 0.000 1.084 71 L CA 2.171 57.108 54.840 0.162 0.000 0.791 71 L CB -0.922 41.221 42.059 0.140 0.000 0.898 71 L HN 0.960 nan 8.230 nan 0.000 0.440 72 G N -0.477 108.344 108.800 0.036 0.000 2.545 72 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.222 72 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.222 72 G C 1.224 176.062 174.900 -0.104 0.000 1.126 72 G CA 0.984 46.086 45.100 0.002 0.000 0.754 72 G HN 0.535 nan 8.290 nan 0.000 0.583 73 E N -0.399 119.645 120.200 -0.260 0.000 2.492 73 E HA -0.094 4.256 4.350 -0.000 0.000 0.204 73 E C 0.067 176.190 176.600 -0.794 0.000 1.073 73 E CA 0.349 56.451 56.400 -0.497 0.000 0.887 73 E CB -0.180 29.135 29.700 -0.642 0.000 0.813 73 E HN 0.599 nan 8.360 nan 0.000 0.562 74 F N -0.211 119.748 119.950 0.015 0.000 2.818 74 F HA 0.419 4.946 4.527 -0.000 0.000 0.369 74 F C 0.230 176.035 175.800 0.008 0.000 1.327 74 F CA -0.621 57.381 58.000 0.004 0.000 1.211 74 F CB 1.118 40.122 39.000 0.007 0.000 1.036 74 F HN -0.162 nan 8.300 nan 0.000 0.510 75 A N 0.824 123.696 122.820 0.087 0.000 3.192 75 A HA 0.354 4.674 4.320 -0.000 0.000 0.225 75 A C -2.750 174.837 177.584 0.006 0.000 1.208 75 A CA -0.782 51.288 52.037 0.054 0.000 1.176 75 A CB -0.353 18.680 19.000 0.056 0.000 1.318 75 A HN -0.006 nan 8.150 nan 0.000 0.804 76 P HA -0.017 nan 4.420 nan 0.000 0.261 76 P C 1.123 178.408 177.300 -0.024 0.000 1.165 76 P CA 1.194 64.285 63.100 -0.015 0.000 0.759 76 P CB 0.612 32.307 31.700 -0.008 0.000 0.772 77 T N 1.089 115.626 114.554 -0.028 0.000 3.014 77 T HA 0.021 4.371 4.350 -0.000 0.000 0.263 77 T C 0.877 175.560 174.700 -0.028 0.000 1.078 77 T CA 0.398 62.475 62.100 -0.037 0.000 1.135 77 T CB 0.086 68.935 68.868 -0.032 0.000 0.895 77 T HN 0.377 nan 8.240 nan 0.000 0.480 78 R N 1.260 121.751 120.500 -0.015 0.000 2.532 78 R HA 0.589 4.929 4.340 -0.000 0.000 0.295 78 R C -0.637 175.670 176.300 0.010 0.000 0.968 78 R CA -0.549 55.550 56.100 -0.002 0.000 0.916 78 R CB 1.328 31.627 30.300 -0.001 0.000 1.124 78 R HN 0.066 nan 8.270 nan 0.000 0.463 79 T N 1.669 116.243 114.554 0.034 0.000 2.918 79 T HA 0.112 4.462 4.350 -0.000 0.000 0.283 79 T C -0.585 174.199 174.700 0.140 0.000 1.001 79 T CA -0.097 62.045 62.100 0.070 0.000 1.041 79 T CB 0.210 69.118 68.868 0.066 0.000 1.028 79 T HN 0.646 nan 8.240 nan 0.000 0.511 80 Y N 1.917 122.213 120.300 -0.006 0.000 3.091 80 Y HA -0.227 4.323 4.550 0.000 0.000 0.189 80 Y C 0.122 176.019 175.900 -0.004 0.000 1.520 80 Y CA -0.492 57.605 58.100 -0.004 0.000 1.121 80 Y CB -1.290 37.167 38.460 -0.004 0.000 1.411 80 Y HN 0.529 nan 8.280 nan 0.000 0.459 81 R N 0.000 120.408 120.500 -0.154 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.983 56.100 -0.195 0.000 0.921 81 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535