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 1cqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV AILGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 R N 0.945 121.474 120.500 0.048 0.000 2.771 2 R HA 0.635 4.975 4.340 0.000 0.000 0.274 2 R C -0.766 175.390 176.300 -0.239 0.000 0.987 2 R CA -0.927 55.097 56.100 -0.126 0.000 0.908 2 R CB 2.824 33.001 30.300 -0.207 0.000 1.213 2 R HN 0.753 nan 8.270 nan 0.000 0.468 3 R N 1.686 121.978 120.500 -0.346 0.000 2.254 3 R HA 0.404 4.744 4.340 0.000 0.000 0.318 3 R C -1.018 175.015 176.300 -0.446 0.000 1.031 3 R CA -0.036 55.918 56.100 -0.243 0.000 0.905 3 R CB 0.546 30.783 30.300 -0.106 0.000 1.050 3 R HN 0.521 nan 8.270 nan 0.000 0.456 4 Y N 0.982 121.280 120.300 -0.003 0.000 2.605 4 Y HA 0.327 4.878 4.550 0.000 0.000 0.343 4 Y C -0.385 175.485 175.900 -0.051 0.000 1.036 4 Y CA -0.967 57.127 58.100 -0.010 0.000 1.065 4 Y CB 2.199 40.642 38.460 -0.028 0.000 1.288 4 Y HN 0.466 nan 8.280 nan 0.000 0.481 5 E N 1.156 121.446 120.200 0.151 0.000 2.165 5 E HA 0.493 4.843 4.350 0.000 0.000 0.266 5 E C -1.525 175.054 176.600 -0.035 0.000 0.889 5 E CA -0.685 55.696 56.400 -0.032 0.000 0.756 5 E CB 2.095 31.914 29.700 0.198 0.000 1.131 5 E HN 0.261 nan 8.360 nan 0.000 0.411 6 V N 4.473 124.289 119.914 -0.163 0.000 2.333 6 V HA 0.192 4.312 4.120 0.000 0.000 0.274 6 V C -0.112 175.991 176.094 0.017 0.000 1.028 6 V CA -0.808 61.452 62.300 -0.067 0.000 0.851 6 V CB 0.781 32.537 31.823 -0.111 0.000 1.000 6 V HN 0.590 nan 8.190 nan 0.000 0.456 7 N N 6.088 124.836 118.700 0.079 0.000 2.437 7 N HA 0.571 5.311 4.740 0.000 0.000 0.259 7 N C -0.877 174.670 175.510 0.062 0.000 0.983 7 N CA -0.237 52.907 53.050 0.157 0.000 0.937 7 N CB 2.417 41.028 38.487 0.207 0.000 1.122 7 N HN 0.523 nan 8.380 nan 0.000 0.499 8 I N 1.823 122.432 120.570 0.066 0.000 2.465 8 I HA 0.336 4.507 4.170 0.000 0.000 0.291 8 I C -0.358 175.660 176.117 -0.166 0.000 1.014 8 I CA -1.008 60.279 61.300 -0.023 0.000 1.093 8 I CB 2.220 40.261 38.000 0.068 0.000 1.267 8 I HN -0.021 nan 8.210 nan 0.000 0.431 9 V N 7.026 126.768 119.914 -0.287 0.000 2.417 9 V HA 0.489 4.609 4.120 0.000 0.000 0.291 9 V C 0.029 176.019 176.094 -0.174 0.000 1.024 9 V CA -0.476 61.552 62.300 -0.454 0.000 0.861 9 V CB 1.750 33.174 31.823 -0.664 0.000 0.985 9 V HN 0.489 nan 8.190 nan 0.000 0.436 10 L N 2.845 124.038 121.223 -0.051 0.000 2.313 10 L HA 0.567 4.907 4.340 0.000 0.000 0.268 10 L C 0.400 177.289 176.870 0.032 0.000 1.010 10 L CA -0.947 53.901 54.840 0.012 0.000 0.814 10 L CB 1.428 43.520 42.059 0.055 0.000 1.304 10 L HN 0.612 nan 8.230 nan 0.000 0.441 11 N N 3.081 121.785 118.700 0.007 0.000 2.359 11 N HA -0.020 4.720 4.740 0.000 0.000 0.261 11 N C -1.714 173.819 175.510 0.038 0.000 1.267 11 N CA -1.075 51.983 53.050 0.013 0.000 0.864 11 N CB 0.770 39.254 38.487 -0.006 0.000 1.063 11 N HN 0.329 nan 8.380 nan 0.000 0.474 12 P HA -0.029 nan 4.420 nan 0.000 0.237 12 P C -0.285 177.051 177.300 0.060 0.000 1.178 12 P CA 0.726 63.894 63.100 0.114 0.000 0.766 12 P CB 0.333 32.107 31.700 0.123 0.000 0.876 13 N N -0.138 118.576 118.700 0.023 0.000 2.270 13 N HA 0.127 4.867 4.740 0.000 0.000 0.198 13 N C 0.632 176.129 175.510 -0.022 0.000 1.117 13 N CA 0.035 53.088 53.050 0.006 0.000 0.845 13 N CB 0.415 38.907 38.487 0.008 0.000 0.980 13 N HN 0.280 nan 8.380 nan 0.000 0.486 14 L N 1.738 122.929 121.223 -0.053 0.000 2.417 14 L HA 0.114 4.455 4.340 0.000 0.000 0.268 14 L C 0.447 177.260 176.870 -0.096 0.000 1.158 14 L CA -0.638 54.153 54.840 -0.082 0.000 0.819 14 L CB 0.435 42.420 42.059 -0.124 0.000 1.112 14 L HN 0.081 nan 8.230 nan 0.000 0.458 15 D N 0.601 120.956 120.400 -0.074 0.000 2.312 15 D HA 0.043 4.683 4.640 0.000 0.000 0.248 15 D C 0.774 177.022 176.300 -0.087 0.000 1.086 15 D CA -0.748 53.214 54.000 -0.064 0.000 0.948 15 D CB 0.691 41.468 40.800 -0.038 0.000 1.162 15 D HN 0.621 nan 8.370 nan 0.000 0.446 16 Q N 0.177 119.934 119.800 -0.073 0.000 2.268 16 Q HA -0.257 4.083 4.340 0.000 0.000 0.210 16 Q C 1.519 177.484 176.000 -0.058 0.000 0.988 16 Q CA 1.755 57.515 55.803 -0.072 0.000 0.883 16 Q CB -0.383 28.334 28.738 -0.035 0.000 0.911 16 Q HN 0.396 nan 8.270 nan 0.000 0.430 17 S N 0.558 116.232 115.700 -0.044 0.000 2.357 17 S HA -0.134 4.336 4.470 0.000 0.000 0.221 17 S C 1.941 176.517 174.600 -0.039 0.000 1.031 17 S CA 1.187 59.368 58.200 -0.032 0.000 0.982 17 S CB -0.029 63.157 63.200 -0.023 0.000 0.853 17 S HN 0.543 nan 8.310 nan 0.000 0.458 18 Q N 0.060 119.830 119.800 -0.049 0.000 2.167 18 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 18 Q C 2.131 178.092 176.000 -0.066 0.000 0.970 18 Q CA 1.089 56.862 55.803 -0.050 0.000 0.855 18 Q CB -0.221 28.486 28.738 -0.051 0.000 0.911 18 Q HN 0.396 nan 8.270 nan 0.000 0.438 19 L N 0.484 121.644 121.223 -0.104 0.000 2.017 19 L HA -0.178 4.162 4.340 0.000 0.000 0.208 19 L C 2.250 179.077 176.870 -0.072 0.000 1.073 19 L CA 1.805 56.557 54.840 -0.146 0.000 0.745 19 L CB -0.588 41.314 42.059 -0.262 0.000 0.894 19 L HN 0.166 nan 8.230 nan 0.000 0.432 20 A N -1.024 121.767 122.820 -0.048 0.000 1.933 20 A HA -0.218 4.102 4.320 0.000 0.000 0.218 20 A C 2.203 179.785 177.584 -0.002 0.000 1.175 20 A CA 1.867 53.897 52.037 -0.012 0.000 0.628 20 A CB -0.904 18.091 19.000 -0.009 0.000 0.814 20 A HN 0.418 nan 8.150 nan 0.000 0.444 21 L N -0.060 121.155 121.223 -0.013 0.000 2.017 21 L HA -0.158 4.182 4.340 0.000 0.000 0.208 21 L C 2.215 179.083 176.870 -0.003 0.000 1.073 21 L CA 2.400 57.236 54.840 -0.007 0.000 0.745 21 L CB -0.642 41.408 42.059 -0.014 0.000 0.894 21 L HN 0.359 nan 8.230 nan 0.000 0.432 22 E N 0.280 120.475 120.200 -0.008 0.000 2.085 22 E HA -0.246 4.104 4.350 0.000 0.000 0.194 22 E C 2.164 178.778 176.600 0.024 0.000 0.994 22 E CA 1.505 57.904 56.400 -0.001 0.000 0.801 22 E CB -0.274 29.421 29.700 -0.009 0.000 0.743 22 E HN 0.604 nan 8.360 nan 0.000 0.453 23 K N 0.612 121.039 120.400 0.045 0.000 2.097 23 K HA -0.145 4.175 4.320 0.000 0.000 0.205 23 K C 2.222 178.864 176.600 0.070 0.000 1.050 23 K CA 1.130 57.474 56.287 0.096 0.000 0.938 23 K CB -0.077 32.490 32.500 0.111 0.000 0.718 23 K HN 0.098 nan 8.250 nan 0.000 0.442 24 E N 1.123 121.347 120.200 0.040 0.000 2.106 24 E HA -0.130 4.220 4.350 0.000 0.000 0.192 24 E C 1.861 178.469 176.600 0.012 0.000 0.984 24 E CA 0.814 57.230 56.400 0.027 0.000 0.806 24 E CB 0.058 29.769 29.700 0.018 0.000 0.750 24 E HN 0.224 nan 8.360 nan 0.000 0.458 25 I N 0.516 121.089 120.570 0.005 0.000 2.315 25 I HA -0.243 3.927 4.170 0.000 0.000 0.248 25 I C 2.159 178.263 176.117 -0.022 0.000 1.117 25 I CA 0.783 62.080 61.300 -0.005 0.000 1.404 25 I CB -0.127 37.869 38.000 -0.007 0.000 1.071 25 I HN 0.198 nan 8.210 nan 0.000 0.419 26 I N 0.100 120.650 120.570 -0.034 0.000 2.252 26 I HA -0.271 3.899 4.170 0.000 0.000 0.245 26 I C 2.638 178.671 176.117 -0.139 0.000 1.102 26 I CA 1.100 62.338 61.300 -0.104 0.000 1.385 26 I CB -0.371 37.565 38.000 -0.108 0.000 1.064 26 I HN 0.286 nan 8.210 nan 0.000 0.414 27 Q N 0.364 120.122 119.800 -0.071 0.000 2.084 27 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 27 Q C 2.275 178.255 176.000 -0.033 0.000 0.978 27 Q CA 1.493 57.266 55.803 -0.050 0.000 0.844 27 Q CB -0.425 28.325 28.738 0.021 0.000 0.898 27 Q HN 0.480 nan 8.270 nan 0.000 0.426 28 R N 0.123 120.615 120.500 -0.014 0.000 2.075 28 R HA -0.077 4.263 4.340 0.000 0.000 0.232 28 R C 2.129 178.442 176.300 0.023 0.000 1.126 28 R CA 1.170 57.271 56.100 0.001 0.000 0.963 28 R CB -0.122 30.181 30.300 0.005 0.000 0.858 28 R HN 0.201 nan 8.270 nan 0.000 0.435 29 A N 1.220 124.058 122.820 0.029 0.000 1.877 29 A HA -0.138 4.182 4.320 0.000 0.000 0.216 29 A C 2.194 179.869 177.584 0.152 0.000 1.186 29 A CA 1.239 53.350 52.037 0.124 0.000 0.620 29 A CB -0.612 18.397 19.000 0.016 0.000 0.822 29 A HN 0.338 nan 8.150 nan 0.000 0.443 30 L N -0.909 120.306 121.223 -0.014 0.000 2.012 30 L HA -0.244 4.096 4.340 0.000 0.000 0.210 30 L C 2.718 179.602 176.870 0.024 0.000 1.073 30 L CA 1.966 56.782 54.840 -0.040 0.000 0.748 30 L CB -0.500 41.467 42.059 -0.153 0.000 0.891 30 L HN 0.509 nan 8.230 nan 0.000 0.431 31 E N 0.647 120.852 120.200 0.010 0.000 2.072 31 E HA -0.196 4.154 4.350 0.000 0.000 0.191 31 E C 1.799 178.396 176.600 -0.006 0.000 0.985 31 E CA 1.596 57.998 56.400 0.004 0.000 0.801 31 E CB -0.146 29.551 29.700 -0.004 0.000 0.750 31 E HN 0.435 nan 8.360 nan 0.000 0.452 32 N N -1.361 117.335 118.700 -0.006 0.000 2.289 32 N HA -0.146 4.594 4.740 0.000 0.000 0.184 32 N C 0.460 175.807 175.510 -0.271 0.000 1.016 32 N CA 0.703 53.678 53.050 -0.126 0.000 0.872 32 N CB -0.073 38.326 38.487 -0.146 0.000 0.973 32 N HN 0.224 nan 8.380 nan 0.000 0.433 33 Y N -0.165 120.104 120.300 -0.052 0.000 2.532 33 Y HA 0.255 4.805 4.550 0.000 0.000 0.283 33 Y C 1.453 177.327 175.900 -0.043 0.000 1.181 33 Y CA -0.143 57.925 58.100 -0.052 0.000 1.256 33 Y CB 0.415 38.832 38.460 -0.071 0.000 1.112 33 Y HN 0.028 nan 8.280 nan 0.000 0.521 34 G N -0.021 108.799 108.800 0.033 0.000 2.148 34 G HA2 -0.221 3.740 3.960 0.000 0.000 0.254 34 G HA3 -0.221 3.740 3.960 0.000 0.000 0.254 34 G C 0.328 175.249 174.900 0.036 0.000 0.981 34 G CA 0.012 45.126 45.100 0.024 0.000 0.670 34 G HN 0.631 nan 8.290 nan 0.000 0.528 35 A N -0.262 122.580 122.820 0.038 0.000 2.340 35 A HA 0.802 5.122 4.320 0.000 0.000 0.268 35 A C 0.617 178.212 177.584 0.018 0.000 1.100 35 A CA -0.168 51.885 52.037 0.026 0.000 0.803 35 A CB 0.490 19.489 19.000 -0.001 0.000 1.043 35 A HN 0.466 nan 8.150 nan 0.000 0.488 36 R N 1.277 121.792 120.500 0.025 0.000 2.310 36 R HA 0.435 4.775 4.340 0.000 0.000 0.324 36 R C -1.297 175.019 176.300 0.026 0.000 0.955 36 R CA -0.486 55.629 56.100 0.025 0.000 0.830 36 R CB 1.656 31.974 30.300 0.029 0.000 1.154 36 R HN 0.483 nan 8.270 nan 0.000 0.458 37 V N 4.224 124.155 119.914 0.028 0.000 2.427 37 V HA 0.036 4.156 4.120 0.000 0.000 0.268 37 V C 0.895 177.017 176.094 0.047 0.000 1.046 37 V CA 0.223 62.549 62.300 0.043 0.000 0.970 37 V CB 1.070 32.939 31.823 0.076 0.000 1.001 37 V HN 0.854 nan 8.190 nan 0.000 0.476 38 E N 3.379 123.603 120.200 0.041 0.000 2.216 38 E HA 0.150 4.500 4.350 0.000 0.000 0.192 38 E C 0.602 177.239 176.600 0.061 0.000 0.973 38 E CA 0.278 56.710 56.400 0.054 0.000 0.851 38 E CB 0.722 30.462 29.700 0.067 0.000 0.804 38 E HN 0.574 nan 8.360 nan 0.000 0.477 39 K N 0.608 121.031 120.400 0.039 0.000 2.557 39 K HA 0.358 4.678 4.320 0.000 0.000 0.261 39 K C -1.920 174.685 176.600 0.008 0.000 0.932 39 K CA -0.406 55.914 56.287 0.054 0.000 0.829 39 K CB 2.391 34.967 32.500 0.126 0.000 1.358 39 K HN -0.167 nan 8.250 nan 0.000 0.430 40 V N 1.508 121.429 119.914 0.012 0.000 2.735 40 V HA 0.843 4.963 4.120 0.000 0.000 0.310 40 V C -0.957 175.126 176.094 -0.018 0.000 1.061 40 V CA -0.827 61.397 62.300 -0.127 0.000 0.913 40 V CB 1.613 33.324 31.823 -0.187 0.000 1.005 40 V HN 0.889 nan 8.190 nan 0.000 0.428 41 A N 4.711 127.539 122.820 0.013 0.000 2.398 41 A HA 0.856 5.176 4.320 0.000 0.000 0.301 41 A C -0.964 176.598 177.584 -0.036 0.000 1.041 41 A CA -0.466 51.574 52.037 0.004 0.000 0.711 41 A CB 1.111 20.104 19.000 -0.011 0.000 1.240 41 A HN 0.768 nan 8.150 nan 0.000 0.420 42 I N 4.479 125.021 120.570 -0.047 0.000 2.310 42 I HA 0.143 4.313 4.170 0.000 0.000 0.287 42 I C 0.649 176.713 176.117 -0.089 0.000 1.073 42 I CA -0.142 61.142 61.300 -0.026 0.000 1.216 42 I CB 0.920 38.941 38.000 0.034 0.000 1.415 42 I HN 0.713 nan 8.210 nan 0.000 0.480 43 L N 5.340 126.500 121.223 -0.105 0.000 2.179 43 L HA 0.200 4.540 4.340 0.000 0.000 0.208 43 L C 1.415 178.126 176.870 -0.265 0.000 1.096 43 L CA 0.699 55.447 54.840 -0.154 0.000 0.779 43 L CB -0.653 41.351 42.059 -0.092 0.000 0.922 43 L HN 0.892 nan 8.230 nan 0.000 0.443 44 G N 0.235 108.733 108.800 -0.504 0.000 2.545 44 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 44 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 44 G C -0.507 174.102 174.900 -0.485 0.000 1.314 44 G CA -0.673 43.953 45.100 -0.790 0.000 0.906 44 G HN 0.044 nan 8.290 nan 0.000 0.563 45 L N 0.859 121.937 121.223 -0.241 0.000 2.410 45 L HA 0.580 4.920 4.340 0.000 0.000 0.273 45 L C 1.100 177.912 176.870 -0.098 0.000 1.152 45 L CA 0.081 54.899 54.840 -0.036 0.000 0.855 45 L CB 0.522 42.609 42.059 0.047 0.000 1.129 45 L HN 0.587 nan 8.230 nan 0.000 0.463 46 R N 2.303 122.766 120.500 -0.062 0.000 2.698 46 R HA 0.424 4.764 4.340 0.000 0.000 0.275 46 R C -0.958 175.320 176.300 -0.035 0.000 1.001 46 R CA -1.073 54.901 56.100 -0.211 0.000 0.896 46 R CB 2.369 32.232 30.300 -0.729 0.000 1.218 46 R HN 0.491 nan 8.270 nan 0.000 0.462 47 R N 2.876 123.342 120.500 -0.057 0.000 2.298 47 R HA 0.245 4.585 4.340 0.000 0.000 0.310 47 R C -0.426 175.883 176.300 0.015 0.000 1.068 47 R CA -0.283 55.817 56.100 -0.000 0.000 0.957 47 R CB 0.471 30.762 30.300 -0.014 0.000 1.003 47 R HN 0.495 nan 8.270 nan 0.000 0.454 48 L N 3.913 125.166 121.223 0.050 0.000 2.452 48 L HA 0.144 4.484 4.340 0.000 0.000 0.267 48 L C 1.687 178.537 176.870 -0.033 0.000 1.188 48 L CA -0.081 54.770 54.840 0.018 0.000 0.821 48 L CB 0.838 42.865 42.059 -0.053 0.000 1.102 48 L HN 0.866 nan 8.230 nan 0.000 0.470 49 A N 2.433 125.203 122.820 -0.083 0.000 1.978 49 A HA -0.118 4.202 4.320 0.000 0.000 0.220 49 A C 0.338 177.976 177.584 0.090 0.000 1.170 49 A CA 1.563 53.599 52.037 -0.002 0.000 0.636 49 A CB -0.456 18.562 19.000 0.030 0.000 0.810 49 A HN 0.725 nan 8.150 nan 0.000 0.448 50 Y N -3.974 116.359 120.300 0.054 0.000 2.521 50 Y HA 0.624 5.174 4.550 0.000 0.000 0.332 50 Y C -3.273 172.653 175.900 0.044 0.000 1.121 50 Y CA -3.673 54.451 58.100 0.041 0.000 1.037 50 Y CB 0.261 38.740 38.460 0.032 0.000 1.330 50 Y HN -0.098 nan 8.280 nan 0.000 0.452 51 P HA 0.238 nan 4.420 nan 0.000 0.266 51 P C -0.647 176.751 177.300 0.163 0.000 1.195 51 P CA 0.474 63.645 63.100 0.119 0.000 0.768 51 P CB 1.479 33.242 31.700 0.105 0.000 0.838 52 I N 1.306 121.922 120.570 0.077 0.000 2.466 52 I HA 0.384 4.554 4.170 0.000 0.000 0.289 52 I C 0.513 176.662 176.117 0.053 0.000 1.026 52 I CA -1.008 60.341 61.300 0.083 0.000 1.078 52 I CB 1.787 39.802 38.000 0.025 0.000 1.249 52 I HN 0.505 nan 8.210 nan 0.000 0.429 53 A N 5.599 128.452 122.820 0.055 0.000 2.822 53 A HA -0.227 4.093 4.320 0.000 0.000 0.287 53 A C 1.085 178.690 177.584 0.035 0.000 1.479 53 A CA 1.095 53.153 52.037 0.036 0.000 0.779 53 A CB -1.351 17.663 19.000 0.023 0.000 1.022 53 A HN 0.846 nan 8.150 nan 0.000 0.532 54 K N -1.996 118.431 120.400 0.044 0.000 3.472 54 K HA -0.176 4.144 4.320 0.000 0.000 0.315 54 K C -0.587 176.037 176.600 0.039 0.000 1.320 54 K CA 1.624 57.935 56.287 0.040 0.000 0.962 54 K CB -1.794 30.724 32.500 0.030 0.000 1.251 54 K HN 0.876 nan 8.250 nan 0.000 0.443 55 D N 0.961 121.385 120.400 0.040 0.000 2.344 55 D HA 0.184 4.824 4.640 0.000 0.000 0.239 55 D C -1.279 175.047 176.300 0.043 0.000 1.064 55 D CA -1.519 52.505 54.000 0.039 0.000 0.829 55 D CB 1.613 42.434 40.800 0.035 0.000 1.129 55 D HN -0.082 nan 8.370 nan 0.000 0.506 56 P HA -0.040 nan 4.420 nan 0.000 0.236 56 P C -0.083 177.246 177.300 0.047 0.000 1.177 56 P CA 0.575 63.702 63.100 0.044 0.000 0.773 56 P CB 0.965 32.690 31.700 0.041 0.000 0.878 57 Q N -0.482 119.354 119.800 0.060 0.000 2.359 57 Q HA 0.738 5.078 4.340 0.000 0.000 0.275 57 Q C 0.047 176.119 176.000 0.120 0.000 1.082 57 Q CA -0.595 55.263 55.803 0.091 0.000 0.849 57 Q CB 1.802 30.590 28.738 0.083 0.000 1.377 57 Q HN -0.022 nan 8.270 nan 0.000 0.452 58 G N -0.433 108.494 108.800 0.212 0.000 2.690 58 G HA2 0.451 4.411 3.960 0.000 0.000 0.293 58 G HA3 0.451 4.411 3.960 0.000 0.000 0.293 58 G C -2.213 172.891 174.900 0.340 0.000 1.399 58 G CA -0.571 44.647 45.100 0.197 0.000 0.890 58 G HN 0.430 nan 8.290 nan 0.000 0.485 59 Y N 1.093 121.462 120.300 0.114 0.000 2.367 59 Y HA 0.652 5.202 4.550 0.000 0.000 0.342 59 Y C -0.874 175.114 175.900 0.147 0.000 0.979 59 Y CA -0.865 57.337 58.100 0.169 0.000 1.161 59 Y CB 0.672 39.177 38.460 0.075 0.000 1.155 59 Y HN 0.295 nan 8.280 nan 0.000 0.503 60 F N 6.300 126.132 119.950 -0.196 0.000 2.394 60 F HA 0.516 5.043 4.527 0.000 0.000 0.340 60 F C -0.554 175.219 175.800 -0.045 0.000 1.105 60 F CA -0.739 57.218 58.000 -0.071 0.000 1.124 60 F CB 0.892 39.843 39.000 -0.082 0.000 1.145 60 F HN 0.277 nan 8.300 nan 0.000 0.505 61 L N 2.266 123.608 121.223 0.197 0.000 2.381 61 L HA 0.495 4.835 4.340 0.000 0.000 0.268 61 L C -1.451 175.552 176.870 0.221 0.000 0.997 61 L CA -0.854 54.083 54.840 0.160 0.000 0.818 61 L CB 2.489 44.673 42.059 0.209 0.000 1.310 61 L HN 0.724 nan 8.230 nan 0.000 0.416 62 W N 2.668 123.874 121.300 -0.156 0.000 2.998 62 W HA 0.626 5.286 4.660 0.000 0.000 0.335 62 W C -1.920 174.432 176.519 -0.278 0.000 1.110 62 W CA -0.487 56.814 57.345 -0.074 0.000 1.230 62 W CB 1.395 30.825 29.460 -0.049 0.000 1.405 62 W HN 0.213 nan 8.180 nan 0.000 0.493 63 Y N 3.305 123.132 120.300 -0.789 0.000 2.492 63 Y HA 0.319 4.869 4.550 0.000 0.000 0.346 63 Y C -0.382 174.796 175.900 -1.204 0.000 0.997 63 Y CA -1.166 56.460 58.100 -0.791 0.000 1.025 63 Y CB 2.367 40.616 38.460 -0.351 0.000 1.263 63 Y HN 0.434 nan 8.280 nan 0.000 0.454 64 Q N 3.369 122.678 119.800 -0.818 0.000 2.325 64 Q HA 0.739 5.079 4.340 0.000 0.000 0.262 64 Q C -1.479 174.436 176.000 -0.141 0.000 0.968 64 Q CA -0.774 54.748 55.803 -0.467 0.000 0.877 64 Q CB 1.464 30.088 28.738 -0.190 0.000 1.253 64 Q HN 0.691 nan 8.270 nan 0.000 0.448 65 V N 0.283 120.164 119.914 -0.055 0.000 3.160 65 V HA 0.683 4.803 4.120 0.000 0.000 0.310 65 V C -1.354 174.778 176.094 0.065 0.000 1.181 65 V CA -0.942 61.365 62.300 0.011 0.000 1.047 65 V CB 2.133 33.956 31.823 -0.001 0.000 1.068 65 V HN 0.886 nan 8.190 nan 0.000 0.441 66 E N 2.446 122.686 120.200 0.066 0.000 2.199 66 E HA 0.772 5.122 4.350 0.000 0.000 0.265 66 E C -0.892 175.769 176.600 0.101 0.000 0.882 66 E CA -0.744 55.703 56.400 0.078 0.000 0.759 66 E CB 1.761 31.487 29.700 0.042 0.000 1.148 66 E HN 0.948 nan 8.360 nan 0.000 0.412 67 M N 1.465 121.165 119.600 0.167 0.000 2.773 67 M HA 0.603 5.083 4.480 0.000 0.000 0.270 67 M C -2.900 173.498 176.300 0.165 0.000 1.238 67 M CA -2.319 53.061 55.300 0.133 0.000 0.832 67 M CB 2.165 34.820 32.600 0.092 0.000 1.672 67 M HN 0.043 nan 8.290 nan 0.000 0.480 68 P HA 0.097 nan 4.420 nan 0.000 0.271 68 P C -0.277 177.089 177.300 0.109 0.000 1.220 68 P CA 0.122 63.280 63.100 0.097 0.000 0.768 68 P CB 0.492 32.229 31.700 0.060 0.000 0.848 69 E N 2.908 123.197 120.200 0.150 0.000 2.204 69 E HA -0.244 4.106 4.350 0.000 0.000 0.195 69 E C 0.909 177.532 176.600 0.039 0.000 0.990 69 E CA 1.121 57.607 56.400 0.142 0.000 0.821 69 E CB -0.532 29.288 29.700 0.201 0.000 0.750 69 E HN 0.438 nan 8.360 nan 0.000 0.477 70 D N 0.373 120.798 120.400 0.042 0.000 2.363 70 D HA -0.120 4.520 4.640 0.000 0.000 0.226 70 D C 1.266 177.579 176.300 0.022 0.000 1.020 70 D CA 0.268 54.283 54.000 0.025 0.000 0.892 70 D CB 0.077 40.894 40.800 0.029 0.000 0.900 70 D HN 0.091 nan 8.370 nan 0.000 0.531 71 R N -0.093 120.419 120.500 0.020 0.000 2.446 71 R HA 0.196 4.536 4.340 0.000 0.000 0.254 71 R C 2.106 178.382 176.300 -0.039 0.000 0.918 71 R CA -0.023 56.112 56.100 0.060 0.000 1.069 71 R CB -0.128 30.252 30.300 0.133 0.000 1.194 71 R HN 0.099 nan 8.270 nan 0.000 0.534 72 V N 2.093 121.923 119.914 -0.140 0.000 2.287 72 V HA -0.285 3.835 4.120 0.000 0.000 0.248 72 V C 2.330 178.283 176.094 -0.235 0.000 1.053 72 V CA 2.164 64.299 62.300 -0.275 0.000 1.027 72 V CB -0.634 30.913 31.823 -0.459 0.000 0.646 72 V HN 0.446 nan 8.190 nan 0.000 0.447 73 N N 0.008 118.612 118.700 -0.160 0.000 2.069 73 N HA -0.234 4.506 4.740 0.000 0.000 0.191 73 N C 1.559 176.978 175.510 -0.151 0.000 1.031 73 N CA 1.765 54.737 53.050 -0.131 0.000 0.852 73 N CB -0.097 38.345 38.487 -0.075 0.000 1.018 73 N HN 0.492 nan 8.380 nan 0.000 0.423 74 D N 1.067 121.392 120.400 -0.125 0.000 2.123 74 D HA -0.166 4.474 4.640 0.000 0.000 0.196 74 D C 2.049 178.062 176.300 -0.479 0.000 0.992 74 D CA 0.560 54.482 54.000 -0.130 0.000 0.833 74 D CB -0.385 40.486 40.800 0.117 0.000 0.954 74 D HN 0.295 nan 8.370 nan 0.000 0.455 75 L N 1.150 121.956 121.223 -0.694 0.000 2.017 75 L HA -0.103 4.237 4.340 0.000 0.000 0.208 75 L C 2.205 178.763 176.870 -0.520 0.000 1.073 75 L CA 2.045 56.310 54.840 -0.957 0.000 0.745 75 L CB -0.843 40.849 42.059 -0.612 0.000 0.894 75 L HN -0.023 nan 8.230 nan 0.000 0.432 76 A N -0.222 122.393 122.820 -0.341 0.000 1.908 76 A HA -0.246 4.074 4.320 0.000 0.000 0.218 76 A C 2.401 179.872 177.584 -0.188 0.000 1.181 76 A CA 2.021 53.922 52.037 -0.227 0.000 0.627 76 A CB -0.610 18.287 19.000 -0.173 0.000 0.818 76 A HN 0.556 nan 8.150 nan 0.000 0.445 77 R N -0.859 119.532 120.500 -0.182 0.000 2.081 77 R HA -0.158 4.182 4.340 0.000 0.000 0.235 77 R C 2.259 178.484 176.300 -0.127 0.000 1.131 77 R CA 1.536 57.561 56.100 -0.124 0.000 0.960 77 R CB -0.293 29.951 30.300 -0.093 0.000 0.856 77 R HN 0.650 nan 8.270 nan 0.000 0.436 78 E N 1.181 121.264 120.200 -0.195 0.000 2.110 78 E HA -0.143 4.207 4.350 0.000 0.000 0.193 78 E C 1.785 178.313 176.600 -0.120 0.000 0.988 78 E CA 1.195 57.507 56.400 -0.145 0.000 0.804 78 E CB -0.122 29.442 29.700 -0.227 0.000 0.745 78 E HN 0.273 nan 8.360 nan 0.000 0.458 79 L N -0.303 120.823 121.223 -0.161 0.000 2.109 79 L HA -0.029 4.311 4.340 0.000 0.000 0.207 79 L C 2.559 179.378 176.870 -0.085 0.000 1.086 79 L CA 1.104 55.871 54.840 -0.121 0.000 0.760 79 L CB -0.311 41.660 42.059 -0.147 0.000 0.910 79 L HN 0.048 nan 8.230 nan 0.000 0.437 80 R N -0.340 120.109 120.500 -0.085 0.000 2.237 80 R HA -0.093 4.247 4.340 0.000 0.000 0.219 80 R C 2.024 178.298 176.300 -0.044 0.000 1.080 80 R CA 0.714 56.778 56.100 -0.060 0.000 0.995 80 R CB -0.197 30.069 30.300 -0.057 0.000 0.875 80 R HN 0.183 nan 8.270 nan 0.000 0.462 81 I N 0.886 121.429 120.570 -0.044 0.000 2.614 81 I HA -0.148 4.022 4.170 0.000 0.000 0.258 81 I C 0.580 176.683 176.117 -0.024 0.000 1.189 81 I CA 0.832 62.114 61.300 -0.029 0.000 1.462 81 I CB -0.133 37.853 38.000 -0.025 0.000 1.092 81 I HN -0.068 nan 8.210 nan 0.000 0.442 82 R N 1.019 121.502 120.500 -0.028 0.000 2.489 82 R HA -0.047 4.293 4.340 0.000 0.000 0.287 82 R C 1.316 177.604 176.300 -0.020 0.000 1.053 82 R CA 0.135 56.221 56.100 -0.023 0.000 1.036 82 R CB -0.014 30.270 30.300 -0.027 0.000 0.966 82 R HN 0.252 nan 8.270 nan 0.000 0.432 83 D N 1.943 122.333 120.400 -0.016 0.000 2.178 83 D HA -0.136 4.504 4.640 0.000 0.000 0.201 83 D C 0.273 176.564 176.300 -0.014 0.000 0.980 83 D CA 0.964 54.956 54.000 -0.013 0.000 0.842 83 D CB 0.476 41.270 40.800 -0.010 0.000 0.948 83 D HN 0.359 nan 8.370 nan 0.000 0.472 84 N N -0.042 118.648 118.700 -0.017 0.000 2.398 84 N HA -0.007 4.733 4.740 0.000 0.000 0.188 84 N C -0.241 175.255 175.510 -0.023 0.000 1.122 84 N CA 0.053 53.092 53.050 -0.019 0.000 0.866 84 N CB 1.128 39.601 38.487 -0.023 0.000 0.970 84 N HN 0.033 nan 8.380 nan 0.000 0.462 85 V N 2.368 122.266 119.914 -0.027 0.000 2.385 85 V HA 0.190 4.310 4.120 0.000 0.000 0.269 85 V C 1.296 177.365 176.094 -0.041 0.000 1.043 85 V CA -0.343 61.935 62.300 -0.037 0.000 0.906 85 V CB 1.709 33.508 31.823 -0.041 0.000 0.995 85 V HN 0.034 nan 8.190 nan 0.000 0.467 86 R N 3.242 123.708 120.500 -0.057 0.000 2.173 86 R HA 0.265 4.606 4.340 0.000 0.000 0.208 86 R C 0.851 177.111 176.300 -0.067 0.000 1.035 86 R CA 0.388 56.454 56.100 -0.056 0.000 1.004 86 R CB 0.197 30.457 30.300 -0.067 0.000 0.917 86 R HN 0.602 nan 8.270 nan 0.000 0.462 87 R N -0.255 120.185 120.500 -0.100 0.000 2.604 87 R HA 0.341 4.681 4.340 0.000 0.000 0.261 87 R C -1.923 174.320 176.300 -0.094 0.000 1.080 87 R CA -0.349 55.696 56.100 -0.091 0.000 0.917 87 R CB 2.000 32.226 30.300 -0.123 0.000 1.252 87 R HN -0.158 nan 8.270 nan 0.000 0.456 88 V N 4.699 124.575 119.914 -0.064 0.000 2.525 88 V HA 0.525 4.645 4.120 0.000 0.000 0.299 88 V C -0.604 175.467 176.094 -0.039 0.000 1.034 88 V CA -0.598 61.665 62.300 -0.061 0.000 0.863 88 V CB 1.796 33.572 31.823 -0.078 0.000 0.999 88 V HN 0.795 nan 8.190 nan 0.000 0.423 89 M N 5.763 125.353 119.600 -0.017 0.000 2.151 89 M HA 0.654 5.135 4.480 0.000 0.000 0.290 89 M C -1.889 174.421 176.300 0.017 0.000 0.965 89 M CA -0.426 54.881 55.300 0.011 0.000 0.930 89 M CB 1.772 34.400 32.600 0.047 0.000 1.560 89 M HN 0.440 nan 8.290 nan 0.000 0.438 90 V N 5.687 125.596 119.914 -0.008 0.000 2.398 90 V HA 0.700 4.820 4.120 0.000 0.000 0.286 90 V C -0.418 175.716 176.094 0.067 0.000 1.026 90 V CA -0.686 61.607 62.300 -0.011 0.000 0.868 90 V CB 1.483 33.224 31.823 -0.137 0.000 0.982 90 V HN 0.685 nan 8.190 nan 0.000 0.443 91 V N 1.925 121.931 119.914 0.153 0.000 2.914 91 V HA 0.650 4.770 4.120 0.000 0.000 0.314 91 V C -0.369 175.897 176.094 0.286 0.000 1.084 91 V CA -1.242 61.176 62.300 0.196 0.000 0.963 91 V CB 1.920 33.838 31.823 0.158 0.000 1.025 91 V HN 0.744 nan 8.190 nan 0.000 0.432 92 K N 2.003 122.538 120.400 0.224 0.000 2.350 92 K HA 0.310 4.630 4.320 0.000 0.000 0.279 92 K C 0.483 177.104 176.600 0.035 0.000 1.027 92 K CA 0.173 56.494 56.287 0.057 0.000 0.969 92 K CB 1.169 33.658 32.500 -0.017 0.000 0.954 92 K HN 0.922 nan 8.250 nan 0.000 0.474 93 S N 2.419 118.102 115.700 -0.028 0.000 2.537 93 S HA -0.027 4.443 4.470 0.000 0.000 0.286 93 S C 0.697 175.310 174.600 0.021 0.000 1.299 93 S CA 0.148 58.373 58.200 0.042 0.000 1.067 93 S CB 0.586 63.805 63.200 0.031 0.000 0.864 93 S HN 0.575 nan 8.310 nan 0.000 0.494 94 Q N 2.729 122.559 119.800 0.050 0.000 2.471 94 Q HA 0.199 4.539 4.340 0.000 0.000 0.241 94 Q C -0.242 175.759 176.000 0.000 0.000 0.886 94 Q CA 0.397 56.212 55.803 0.020 0.000 0.953 94 Q CB 0.489 29.243 28.738 0.027 0.000 1.108 94 Q HN 0.767 nan 8.270 nan 0.000 0.575 95 E N 2.191 122.391 120.200 0.001 0.000 3.132 95 E HA 0.237 4.587 4.350 0.000 0.000 0.241 95 E C -2.534 174.017 176.600 -0.083 0.000 1.196 95 E CA -1.353 55.010 56.400 -0.062 0.000 0.869 95 E CB 1.401 31.038 29.700 -0.106 0.000 1.387 95 E HN 0.145 nan 8.360 nan 0.000 0.393 96 P HA 0.053 nan 4.420 nan 0.000 0.269 96 P C -0.525 176.792 177.300 0.027 0.000 1.209 96 P CA 0.000 63.155 63.100 0.091 0.000 0.776 96 P CB 0.573 32.327 31.700 0.090 0.000 0.876 97 F N 1.328 121.360 119.950 0.137 0.000 2.399 97 F HA 0.133 4.660 4.527 0.000 0.000 0.342 97 F C 1.188 177.037 175.800 0.082 0.000 1.106 97 F CA -0.330 57.735 58.000 0.108 0.000 1.196 97 F CB 0.272 39.364 39.000 0.153 0.000 1.163 97 F HN 0.066 nan 8.300 nan 0.000 0.547 98 L N 0.000 121.348 121.223 0.209 0.000 2.949 98 L HA 0.000 4.340 4.340 0.000 0.000 0.249 98 L CA 0.000 54.920 54.840 0.134 0.000 0.813 98 L CB 0.000 42.106 42.059 0.078 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502