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 2bl8_1_C DATA FIRST_RESID 4 DATA SEQUENCE NAKQIVHELY NDISISKDPK YSDILEVLQK VYLKLEKQKY ELDPSPLINR DATA SEQUENCE LVNYLYFTAY TNKIRFTEYQ EELIRNLSXX XXXXXXXXLY RADYGDKSQF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.052 53.050 0.003 0.000 0.885 4 N CB 0.000 38.491 38.487 0.006 0.000 1.341 5 A N 1.836 124.644 122.820 -0.021 0.000 1.902 5 A HA -0.058 4.195 4.320 -0.113 0.000 0.217 5 A C 2.155 179.722 177.584 -0.028 0.000 1.181 5 A CA 1.565 53.583 52.037 -0.031 0.000 0.623 5 A CB -0.399 18.569 19.000 -0.053 0.000 0.818 5 A HN 0.276 nan 8.150 nan 0.000 0.443 6 K N -0.614 119.744 120.400 -0.070 0.000 2.057 6 K HA -0.204 4.048 4.320 -0.113 0.000 0.207 6 K C 2.409 179.126 176.600 0.195 0.000 1.049 6 K CA 1.547 57.780 56.287 -0.089 0.000 0.931 6 K CB -0.189 32.134 32.500 -0.294 0.000 0.714 6 K HN 0.679 nan 8.250 nan 0.000 0.440 7 Q N 1.113 120.995 119.800 0.137 0.000 2.061 7 Q HA -0.207 4.066 4.340 -0.113 0.000 0.204 7 Q C 2.060 178.143 176.000 0.139 0.000 0.984 7 Q CA 1.688 57.584 55.803 0.154 0.000 0.846 7 Q CB -0.096 28.690 28.738 0.080 0.000 0.902 7 Q HN 0.330 nan 8.270 nan 0.000 0.421 8 I N 0.035 120.655 120.570 0.082 0.000 2.179 8 I HA -0.257 3.845 4.170 -0.113 0.000 0.242 8 I C 2.351 178.507 176.117 0.065 0.000 1.088 8 I CA 0.764 62.089 61.300 0.041 0.000 1.357 8 I CB -0.273 37.726 38.000 -0.001 0.000 1.051 8 I HN 0.086 nan 8.210 nan 0.000 0.409 9 V N 0.351 120.331 119.914 0.110 0.000 2.343 9 V HA -0.356 3.696 4.120 -0.113 0.000 0.247 9 V C 2.451 178.689 176.094 0.240 0.000 1.051 9 V CA 2.291 64.682 62.300 0.151 0.000 1.036 9 V CB -0.934 30.994 31.823 0.175 0.000 0.654 9 V HN 0.515 nan 8.190 nan 0.000 0.451 10 H N -0.108 119.061 119.070 0.165 0.000 2.353 10 H HA -0.162 4.326 4.556 -0.114 0.000 0.300 10 H C 2.436 177.814 175.328 0.084 0.000 1.090 10 H CA 1.668 57.758 56.048 0.070 0.000 1.327 10 H CB 0.295 30.092 29.762 0.058 0.000 1.383 10 H HN 0.535 nan 8.280 nan 0.000 0.508 11 E N 0.147 120.449 120.200 0.170 0.000 2.077 11 E HA -0.170 4.112 4.350 -0.113 0.000 0.193 11 E C 2.184 178.811 176.600 0.045 0.000 0.989 11 E CA 0.863 57.310 56.400 0.078 0.000 0.800 11 E CB 0.015 29.748 29.700 0.055 0.000 0.746 11 E HN 0.322 nan 8.360 nan 0.000 0.452 12 L N 0.311 121.537 121.223 0.005 0.000 2.056 12 L HA -0.178 4.095 4.340 -0.113 0.000 0.207 12 L C 2.196 179.087 176.870 0.034 0.000 1.078 12 L CA 1.671 56.472 54.840 -0.064 0.000 0.749 12 L CB -0.683 41.325 42.059 -0.084 0.000 0.901 12 L HN 0.130 nan 8.230 nan 0.000 0.433 13 Y N 0.347 120.656 120.300 0.016 0.000 2.097 13 Y HA -0.330 4.154 4.550 -0.110 0.000 0.282 13 Y C 2.408 178.324 175.900 0.028 0.000 1.152 13 Y CA 2.189 60.306 58.100 0.028 0.000 1.136 13 Y CB -0.209 38.269 38.460 0.029 0.000 0.975 13 Y HN 0.343 nan 8.280 nan 0.000 0.498 14 N N 0.497 119.402 118.700 0.342 0.000 2.104 14 N HA -0.200 4.473 4.740 -0.113 0.000 0.190 14 N C 1.510 177.063 175.510 0.072 0.000 1.024 14 N CA 1.785 54.969 53.050 0.223 0.000 0.853 14 N CB -0.736 37.855 38.487 0.174 0.000 1.008 14 N HN 0.521 nan 8.380 nan 0.000 0.424 15 D N 0.130 120.566 120.400 0.060 0.000 2.117 15 D HA 0.006 4.578 4.640 -0.113 0.000 0.197 15 D C 1.928 178.180 176.300 -0.080 0.000 0.987 15 D CA 0.732 54.758 54.000 0.043 0.000 0.829 15 D CB -0.022 40.837 40.800 0.097 0.000 0.961 15 D HN 0.212 nan 8.370 nan 0.000 0.460 16 I N -0.124 120.347 120.570 -0.165 0.000 2.252 16 I HA -0.202 3.900 4.170 -0.113 0.000 0.245 16 I C 2.258 178.186 176.117 -0.314 0.000 1.102 16 I CA 0.620 61.719 61.300 -0.335 0.000 1.385 16 I CB -0.167 37.639 38.000 -0.323 0.000 1.064 16 I HN -0.030 nan 8.210 nan 0.000 0.414 17 S N 0.905 116.437 115.700 -0.279 0.000 2.400 17 S HA -0.138 4.264 4.470 -0.113 0.000 0.232 17 S C 1.964 176.493 174.600 -0.119 0.000 1.025 17 S CA 1.220 59.283 58.200 -0.228 0.000 0.993 17 S CB -0.329 62.758 63.200 -0.187 0.000 0.808 17 S HN 0.354 nan 8.310 nan 0.000 0.478 18 I N 1.920 122.435 120.570 -0.091 0.000 2.179 18 I HA -0.203 3.899 4.170 -0.113 0.000 0.242 18 I C 2.703 178.778 176.117 -0.071 0.000 1.088 18 I CA 1.427 62.694 61.300 -0.056 0.000 1.357 18 I CB -0.695 37.285 38.000 -0.033 0.000 1.051 18 I HN 0.378 nan 8.210 nan 0.000 0.409 19 S N 0.853 116.484 115.700 -0.114 0.000 2.400 19 S HA -0.228 4.174 4.470 -0.113 0.000 0.232 19 S C 1.124 175.676 174.600 -0.079 0.000 1.025 19 S CA 1.032 59.165 58.200 -0.110 0.000 0.993 19 S CB -0.425 62.660 63.200 -0.192 0.000 0.808 19 S HN 0.454 nan 8.310 nan 0.000 0.478 20 K N 1.042 121.390 120.400 -0.087 0.000 3.117 20 K HA -0.146 4.106 4.320 -0.113 0.000 0.269 20 K C -0.811 175.782 176.600 -0.013 0.000 1.098 20 K CA 0.825 57.086 56.287 -0.044 0.000 0.785 20 K CB -1.869 30.616 32.500 -0.026 0.000 1.242 20 K HN 0.563 nan 8.250 nan 0.000 0.491 21 D N 0.324 120.723 120.400 -0.002 0.000 2.295 21 D HA 0.143 4.715 4.640 -0.113 0.000 0.248 21 D C -1.497 174.884 176.300 0.136 0.000 1.154 21 D CA -2.361 51.694 54.000 0.092 0.000 0.857 21 D CB 1.372 42.295 40.800 0.206 0.000 1.117 21 D HN -0.123 nan 8.370 nan 0.000 0.468 22 P HA -0.100 nan 4.420 nan 0.000 0.219 22 P C 0.896 178.229 177.300 0.054 0.000 1.146 22 P CA 1.081 64.215 63.100 0.056 0.000 0.808 22 P CB 0.318 32.034 31.700 0.027 0.000 0.779 23 K N -1.940 118.489 120.400 0.048 0.000 2.362 23 K HA -0.106 4.147 4.320 -0.113 0.000 0.200 23 K C 1.008 177.537 176.600 -0.120 0.000 1.046 23 K CA 1.087 57.329 56.287 -0.075 0.000 0.952 23 K CB -0.260 32.135 32.500 -0.176 0.000 0.753 23 K HN 0.330 nan 8.250 nan 0.000 0.466 24 Y N -0.579 119.705 120.300 -0.027 0.000 2.467 24 Y HA 0.106 4.596 4.550 -0.100 0.000 0.250 24 Y C 2.031 177.931 175.900 0.000 0.000 1.155 24 Y CA -0.246 57.849 58.100 -0.008 0.000 1.249 24 Y CB 0.633 39.082 38.460 -0.018 0.000 1.146 24 Y HN -0.043 nan 8.280 nan 0.000 0.524 25 S N 0.320 116.099 115.700 0.132 0.000 2.359 25 S HA -0.224 4.178 4.470 -0.113 0.000 0.223 25 S C 1.472 176.132 174.600 0.100 0.000 1.039 25 S CA 1.918 60.170 58.200 0.087 0.000 1.042 25 S CB -0.257 62.980 63.200 0.062 0.000 0.915 25 S HN 0.520 nan 8.310 nan 0.000 0.439 26 D N 0.959 121.431 120.400 0.119 0.000 2.178 26 D HA 0.013 4.585 4.640 -0.113 0.000 0.202 26 D C 1.871 178.305 176.300 0.224 0.000 0.974 26 D CA 0.684 54.779 54.000 0.159 0.000 0.841 26 D CB -0.273 40.641 40.800 0.190 0.000 0.953 26 D HN 0.366 nan 8.370 nan 0.000 0.478 27 I N 0.836 121.559 120.570 0.255 0.000 2.226 27 I HA -0.236 3.866 4.170 -0.113 0.000 0.245 27 I C 2.457 178.698 176.117 0.206 0.000 1.100 27 I CA 0.659 62.155 61.300 0.326 0.000 1.374 27 I CB -0.098 38.084 38.000 0.302 0.000 1.057 27 I HN -0.033 nan 8.210 nan 0.000 0.413 28 L N 0.252 121.543 121.223 0.114 0.000 2.046 28 L HA -0.238 4.035 4.340 -0.113 0.000 0.208 28 L C 2.617 179.596 176.870 0.181 0.000 1.077 28 L CA 1.460 56.303 54.840 0.005 0.000 0.747 28 L CB -0.597 41.353 42.059 -0.181 0.000 0.896 28 L HN 0.324 nan 8.230 nan 0.000 0.432 29 E N 0.123 120.405 120.200 0.136 0.000 2.051 29 E HA -0.207 4.075 4.350 -0.113 0.000 0.192 29 E C 2.221 178.867 176.600 0.077 0.000 0.991 29 E CA 1.599 58.066 56.400 0.112 0.000 0.799 29 E CB 0.130 29.874 29.700 0.074 0.000 0.748 29 E HN 0.257 nan 8.360 nan 0.000 0.449 30 V N 1.331 121.270 119.914 0.041 0.000 2.358 30 V HA -0.258 3.795 4.120 -0.113 0.000 0.246 30 V C 2.480 178.583 176.094 0.016 0.000 1.047 30 V CA 1.407 63.669 62.300 -0.063 0.000 1.035 30 V CB -0.418 31.236 31.823 -0.282 0.000 0.658 30 V HN 0.332 nan 8.190 nan 0.000 0.452 31 L N -0.316 120.980 121.223 0.121 0.000 2.042 31 L HA -0.248 4.024 4.340 -0.113 0.000 0.210 31 L C 2.665 179.626 176.870 0.151 0.000 1.076 31 L CA 1.868 56.809 54.840 0.169 0.000 0.749 31 L CB -0.567 41.663 42.059 0.285 0.000 0.893 31 L HN 0.376 nan 8.230 nan 0.000 0.432 32 Q N 0.716 120.610 119.800 0.157 0.000 2.084 32 Q HA -0.211 4.061 4.340 -0.113 0.000 0.202 32 Q C 2.068 178.084 176.000 0.027 0.000 0.978 32 Q CA 1.766 57.571 55.803 0.005 0.000 0.844 32 Q CB -0.023 28.717 28.738 0.003 0.000 0.898 32 Q HN 0.303 nan 8.270 nan 0.000 0.426 33 K N -0.886 119.529 120.400 0.024 0.000 2.097 33 K HA -0.064 4.188 4.320 -0.113 0.000 0.205 33 K C 2.000 178.591 176.600 -0.016 0.000 1.050 33 K CA 1.280 57.566 56.287 -0.001 0.000 0.938 33 K CB -0.036 32.450 32.500 -0.025 0.000 0.718 33 K HN 0.066 nan 8.250 nan 0.000 0.442 34 V N 0.528 120.428 119.914 -0.024 0.000 2.358 34 V HA -0.250 3.802 4.120 -0.113 0.000 0.246 34 V C 1.950 178.010 176.094 -0.056 0.000 1.047 34 V CA 1.507 63.762 62.300 -0.075 0.000 1.035 34 V CB -0.498 31.281 31.823 -0.073 0.000 0.658 34 V HN 0.272 nan 8.190 nan 0.000 0.452 35 Y N 0.492 120.732 120.300 -0.101 0.000 2.165 35 Y HA -0.256 4.226 4.550 -0.114 0.000 0.286 35 Y C 2.225 178.069 175.900 -0.092 0.000 1.155 35 Y CA 1.782 59.817 58.100 -0.107 0.000 1.164 35 Y CB -0.141 38.224 38.460 -0.159 0.000 0.978 35 Y HN 0.153 nan 8.280 nan 0.000 0.513 36 L N -0.102 121.188 121.223 0.112 0.000 2.046 36 L HA -0.236 4.036 4.340 -0.113 0.000 0.208 36 L C 2.343 179.208 176.870 -0.007 0.000 1.077 36 L CA 1.633 56.509 54.840 0.060 0.000 0.747 36 L CB -0.503 41.588 42.059 0.054 0.000 0.896 36 L HN 0.126 nan 8.230 nan 0.000 0.432 37 K N 0.154 120.536 120.400 -0.029 0.000 2.148 37 K HA -0.097 4.156 4.320 -0.113 0.000 0.204 37 K C 1.982 178.595 176.600 0.021 0.000 1.050 37 K CA 0.955 57.248 56.287 0.010 0.000 0.942 37 K CB -0.122 32.316 32.500 -0.104 0.000 0.724 37 K HN 0.258 nan 8.250 nan 0.000 0.446 38 L N 0.978 122.118 121.223 -0.138 0.000 2.456 38 L HA -0.139 4.133 4.340 -0.113 0.000 0.224 38 L C 1.297 178.107 176.870 -0.100 0.000 1.148 38 L CA 1.005 55.760 54.840 -0.141 0.000 0.825 38 L CB -0.159 41.729 42.059 -0.285 0.000 0.937 38 L HN 0.204 nan 8.230 nan 0.000 0.450 39 E N -0.410 119.733 120.200 -0.096 0.000 2.463 39 E HA 0.061 4.343 4.350 -0.113 0.000 0.193 39 E C 0.096 176.694 176.600 -0.003 0.000 1.041 39 E CA -0.063 56.296 56.400 -0.067 0.000 0.879 39 E CB 0.406 30.062 29.700 -0.073 0.000 0.997 39 E HN 0.359 nan 8.360 nan 0.000 0.478 40 K N 1.048 121.477 120.400 0.048 0.000 2.174 40 K HA 0.063 4.316 4.320 -0.113 0.000 0.275 40 K C 0.796 177.400 176.600 0.007 0.000 1.015 40 K CA -0.264 56.047 56.287 0.040 0.000 0.933 40 K CB 1.288 33.836 32.500 0.080 0.000 1.025 40 K HN -0.147 nan 8.250 nan 0.000 0.463 41 Q N 3.345 123.130 119.800 -0.026 0.000 2.096 41 Q HA -0.294 3.978 4.340 -0.113 0.000 0.208 41 Q C 1.832 177.787 176.000 -0.076 0.000 0.993 41 Q CA 2.070 57.848 55.803 -0.042 0.000 0.862 41 Q CB -0.070 28.642 28.738 -0.045 0.000 0.915 41 Q HN 0.597 nan 8.270 nan 0.000 0.416 42 K N -1.339 118.970 120.400 -0.152 0.000 2.059 42 K HA -0.237 4.016 4.320 -0.113 0.000 0.212 42 K C 1.469 177.885 176.600 -0.307 0.000 1.050 42 K CA 1.880 57.993 56.287 -0.290 0.000 0.927 42 K CB -0.312 31.894 32.500 -0.489 0.000 0.714 42 K HN 0.374 nan 8.250 nan 0.000 0.447 43 Y N 0.811 121.091 120.300 -0.034 0.000 2.500 43 Y HA 0.107 4.590 4.550 -0.111 0.000 0.270 43 Y C 1.750 177.622 175.900 -0.047 0.000 1.134 43 Y CA 0.327 58.403 58.100 -0.040 0.000 1.293 43 Y CB 0.311 38.742 38.460 -0.049 0.000 1.063 43 Y HN 0.199 nan 8.280 nan 0.000 0.534 44 E N -0.402 119.840 120.200 0.069 0.000 2.152 44 E HA -0.118 4.164 4.350 -0.113 0.000 0.192 44 E C 1.476 178.084 176.600 0.014 0.000 0.983 44 E CA 0.799 57.213 56.400 0.024 0.000 0.818 44 E CB -0.054 29.646 29.700 -0.001 0.000 0.758 44 E HN 0.316 nan 8.360 nan 0.000 0.467 45 L N 0.505 121.731 121.223 0.004 0.000 2.131 45 L HA 0.004 4.276 4.340 -0.113 0.000 0.206 45 L C 0.550 177.427 176.870 0.012 0.000 1.087 45 L CA 1.166 56.004 54.840 -0.003 0.000 0.767 45 L CB 0.181 42.228 42.059 -0.021 0.000 0.917 45 L HN -0.023 nan 8.230 nan 0.000 0.441 46 D N -1.202 119.218 120.400 0.034 0.000 2.337 46 D HA 0.171 4.743 4.640 -0.113 0.000 0.238 46 D C -2.185 174.200 176.300 0.141 0.000 1.331 46 D CA -1.157 52.878 54.000 0.059 0.000 0.967 46 D CB 1.309 42.132 40.800 0.038 0.000 1.382 46 D HN -0.124 nan 8.370 nan 0.000 0.549 47 P HA -0.029 nan 4.420 nan 0.000 0.249 47 P C 1.206 178.550 177.300 0.073 0.000 1.229 47 P CA 0.212 63.391 63.100 0.131 0.000 0.788 47 P CB 0.343 32.062 31.700 0.031 0.000 1.072 48 S N 1.957 117.703 115.700 0.077 0.000 2.372 48 S HA -0.113 4.290 4.470 -0.113 0.000 0.227 48 S C -0.100 174.544 174.600 0.074 0.000 1.044 48 S CA 1.501 59.741 58.200 0.067 0.000 1.050 48 S CB -2.606 60.637 63.200 0.072 0.000 0.901 48 S HN 0.218 nan 8.310 nan 0.000 0.447 49 P HA -0.051 nan 4.420 nan 0.000 0.215 49 P C 1.856 179.193 177.300 0.061 0.000 1.157 49 P CA 0.867 64.032 63.100 0.108 0.000 0.863 49 P CB -0.180 31.616 31.700 0.159 0.000 0.787 50 L N -0.467 120.754 121.223 -0.004 0.000 2.027 50 L HA -0.090 4.182 4.340 -0.113 0.000 0.206 50 L C 2.444 179.242 176.870 -0.120 0.000 1.074 50 L CA 1.735 56.463 54.840 -0.186 0.000 0.745 50 L CB -1.265 40.399 42.059 -0.657 0.000 0.898 50 L HN -0.208 nan 8.230 nan 0.000 0.433 51 I N 0.216 120.733 120.570 -0.087 0.000 2.286 51 I HA -0.289 3.813 4.170 -0.113 0.000 0.248 51 I C 2.413 178.520 176.117 -0.017 0.000 1.115 51 I CA 1.358 62.624 61.300 -0.056 0.000 1.392 51 I CB -1.725 36.251 38.000 -0.041 0.000 1.065 51 I HN 0.540 nan 8.210 nan 0.000 0.418 52 N N 1.692 120.407 118.700 0.025 0.000 2.120 52 N HA -0.199 4.474 4.740 -0.113 0.000 0.188 52 N C 1.994 177.555 175.510 0.085 0.000 1.024 52 N CA 1.248 54.341 53.050 0.071 0.000 0.852 52 N CB 0.060 38.617 38.487 0.116 0.000 1.003 52 N HN 0.367 nan 8.380 nan 0.000 0.424 53 R N 0.233 120.771 120.500 0.062 0.000 2.096 53 R HA -0.107 4.165 4.340 -0.113 0.000 0.235 53 R C 2.277 178.633 176.300 0.093 0.000 1.127 53 R CA 0.896 57.041 56.100 0.075 0.000 0.968 53 R CB -0.373 29.948 30.300 0.035 0.000 0.861 53 R HN 0.212 nan 8.270 nan 0.000 0.440 54 L N 0.700 121.949 121.223 0.042 0.000 2.046 54 L HA -0.135 4.137 4.340 -0.113 0.000 0.208 54 L C 2.005 178.933 176.870 0.096 0.000 1.077 54 L CA 1.597 56.477 54.840 0.065 0.000 0.747 54 L CB -0.311 41.745 42.059 -0.005 0.000 0.896 54 L HN -0.103 nan 8.230 nan 0.000 0.432 55 V N 0.418 120.338 119.914 0.010 0.000 2.343 55 V HA -0.320 3.732 4.120 -0.113 0.000 0.247 55 V C 2.244 178.407 176.094 0.114 0.000 1.051 55 V CA 2.291 64.549 62.300 -0.071 0.000 1.036 55 V CB -1.068 30.590 31.823 -0.275 0.000 0.654 55 V HN 0.580 nan 8.190 nan 0.000 0.451 56 N N -0.776 118.057 118.700 0.222 0.000 2.104 56 N HA -0.260 4.412 4.740 -0.113 0.000 0.190 56 N C 1.954 177.656 175.510 0.319 0.000 1.024 56 N CA 1.726 54.975 53.050 0.333 0.000 0.853 56 N CB -0.343 38.301 38.487 0.262 0.000 1.008 56 N HN 0.625 nan 8.380 nan 0.000 0.424 57 Y N 1.877 122.271 120.300 0.157 0.000 2.181 57 Y HA -0.110 4.382 4.550 -0.097 0.000 0.288 57 Y C 1.909 177.931 175.900 0.204 0.000 1.146 57 Y CA 1.218 59.424 58.100 0.176 0.000 1.164 57 Y CB -0.301 38.219 38.460 0.101 0.000 0.982 57 Y HN 0.006 nan 8.280 nan 0.000 0.515 58 L N -1.287 119.954 121.223 0.031 0.000 2.046 58 L HA -0.260 4.013 4.340 -0.113 0.000 0.208 58 L C 2.133 178.986 176.870 -0.028 0.000 1.077 58 L CA 1.514 56.297 54.840 -0.094 0.000 0.747 58 L CB -0.812 41.114 42.059 -0.221 0.000 0.896 58 L HN 0.217 nan 8.230 nan 0.000 0.432 59 Y N -1.361 119.044 120.300 0.175 0.000 2.314 59 Y HA -0.235 4.234 4.550 -0.136 0.000 0.293 59 Y C 2.313 178.302 175.900 0.148 0.000 1.129 59 Y CA 1.174 59.404 58.100 0.216 0.000 1.201 59 Y CB -0.542 38.065 38.460 0.246 0.000 0.999 59 Y HN 0.067 nan 8.280 nan 0.000 0.541 60 F N 0.447 120.483 119.950 0.143 0.000 2.146 60 F HA -0.189 4.288 4.527 -0.083 0.000 0.298 60 F C 2.168 177.966 175.800 -0.004 0.000 1.096 60 F CA 1.967 60.008 58.000 0.068 0.000 1.275 60 F CB -0.629 38.388 39.000 0.029 0.000 1.008 60 F HN -0.126 nan 8.300 nan 0.000 0.480 61 T N 0.483 114.904 114.554 -0.222 0.000 2.904 61 T HA -0.038 4.245 4.350 -0.113 0.000 0.267 61 T C 2.215 176.711 174.700 -0.340 0.000 1.059 61 T CA 1.022 62.896 62.100 -0.377 0.000 1.137 61 T CB -0.645 67.904 68.868 -0.531 0.000 0.879 61 T HN 0.352 nan 8.240 nan 0.000 0.467 62 A N 0.509 123.183 122.820 -0.243 0.000 1.933 62 A HA -0.074 4.178 4.320 -0.113 0.000 0.218 62 A C 2.057 179.489 177.584 -0.252 0.000 1.175 62 A CA 1.274 53.108 52.037 -0.340 0.000 0.628 62 A CB -0.893 17.932 19.000 -0.292 0.000 0.814 62 A HN 0.577 nan 8.150 nan 0.000 0.444 63 Y N 1.607 121.743 120.300 -0.274 0.000 2.163 63 Y HA -0.210 4.298 4.550 -0.071 0.000 0.288 63 Y C 2.942 178.643 175.900 -0.332 0.000 1.136 63 Y CA 2.581 60.523 58.100 -0.263 0.000 1.147 63 Y CB -0.547 37.768 38.460 -0.242 0.000 0.987 63 Y HN 0.439 nan 8.280 nan 0.000 0.509 64 T N -1.989 112.326 114.554 -0.398 0.000 2.821 64 T HA -0.116 4.167 4.350 -0.113 0.000 0.267 64 T C 1.309 175.812 174.700 -0.329 0.000 1.046 64 T CA 1.595 63.456 62.100 -0.397 0.000 1.139 64 T CB -0.421 68.174 68.868 -0.455 0.000 0.871 64 T HN 0.256 nan 8.240 nan 0.000 0.454 65 N N 0.877 119.381 118.700 -0.327 0.000 2.280 65 N HA 0.213 4.885 4.740 -0.113 0.000 0.192 65 N C -0.391 174.939 175.510 -0.299 0.000 1.109 65 N CA -0.030 52.850 53.050 -0.283 0.000 0.855 65 N CB -0.042 38.269 38.487 -0.293 0.000 0.974 65 N HN 0.359 nan 8.380 nan 0.000 0.482 66 K N 0.152 120.351 120.400 -0.336 0.000 3.257 66 K HA -0.163 4.089 4.320 -0.113 0.000 0.270 66 K C -0.836 175.584 176.600 -0.299 0.000 0.984 66 K CA 0.487 56.591 56.287 -0.305 0.000 0.739 66 K CB -1.888 30.464 32.500 -0.247 0.000 1.351 66 K HN 0.345 nan 8.250 nan 0.000 0.463 67 I N 1.066 121.398 120.570 -0.397 0.000 2.392 67 I HA 0.287 4.389 4.170 -0.113 0.000 0.295 67 I C 0.443 176.267 176.117 -0.487 0.000 0.985 67 I CA -0.940 60.056 61.300 -0.505 0.000 1.221 67 I CB 1.243 38.731 38.000 -0.854 0.000 1.366 67 I HN 0.025 nan 8.210 nan 0.000 0.467 68 R N 5.691 125.995 120.500 -0.327 0.000 2.288 68 R HA 0.404 4.676 4.340 -0.113 0.000 0.326 68 R C -1.031 175.195 176.300 -0.122 0.000 0.959 68 R CA -0.854 55.128 56.100 -0.196 0.000 0.834 68 R CB 0.810 31.072 30.300 -0.063 0.000 1.157 68 R HN 0.294 nan 8.270 nan 0.000 0.470 69 F N 1.146 121.143 119.950 0.077 0.000 2.506 69 F HA 0.065 4.550 4.527 -0.071 0.000 0.351 69 F C 1.840 177.693 175.800 0.088 0.000 1.136 69 F CA 0.109 58.171 58.000 0.102 0.000 1.298 69 F CB 0.282 39.316 39.000 0.055 0.000 1.145 69 F HN 0.402 nan 8.300 nan 0.000 0.593 70 T N -1.138 113.592 114.554 0.294 0.000 2.766 70 T HA 0.131 4.413 4.350 -0.113 0.000 0.295 70 T C 1.179 175.990 174.700 0.184 0.000 1.024 70 T CA -0.183 62.031 62.100 0.190 0.000 1.018 70 T CB 0.675 69.638 68.868 0.159 0.000 1.002 70 T HN 0.774 nan 8.240 nan 0.000 0.532 71 E N 0.248 120.541 120.200 0.155 0.000 2.097 71 E HA -0.298 3.984 4.350 -0.113 0.000 0.196 71 E C 1.764 178.473 176.600 0.182 0.000 1.000 71 E CA 1.229 57.718 56.400 0.148 0.000 0.804 71 E CB -0.656 29.116 29.700 0.119 0.000 0.740 71 E HN 0.714 nan 8.360 nan 0.000 0.454 72 Y N 1.941 122.267 120.300 0.043 0.000 2.200 72 Y HA -0.133 4.349 4.550 -0.113 0.000 0.290 72 Y C 2.208 178.115 175.900 0.012 0.000 1.137 72 Y CA 1.912 60.026 58.100 0.023 0.000 1.163 72 Y CB -0.334 38.134 38.460 0.013 0.000 0.988 72 Y HN 0.041 nan 8.280 nan 0.000 0.518 73 Q N 0.016 119.781 119.800 -0.057 0.000 2.084 73 Q HA -0.207 4.065 4.340 -0.113 0.000 0.202 73 Q C 2.081 177.950 176.000 -0.218 0.000 0.978 73 Q CA 1.985 57.666 55.803 -0.202 0.000 0.844 73 Q CB -0.215 28.523 28.738 0.000 0.000 0.898 73 Q HN 0.618 nan 8.270 nan 0.000 0.426 74 E N 0.734 120.907 120.200 -0.044 0.000 2.110 74 E HA -0.226 4.056 4.350 -0.113 0.000 0.193 74 E C 1.908 178.489 176.600 -0.032 0.000 0.988 74 E CA 0.950 57.338 56.400 -0.019 0.000 0.804 74 E CB -0.026 29.748 29.700 0.123 0.000 0.745 74 E HN 0.385 nan 8.360 nan 0.000 0.458 75 E N 1.170 121.364 120.200 -0.010 0.000 2.077 75 E HA -0.192 4.090 4.350 -0.113 0.000 0.193 75 E C 2.140 178.704 176.600 -0.061 0.000 0.989 75 E CA 0.737 57.142 56.400 0.009 0.000 0.800 75 E CB -0.003 29.748 29.700 0.084 0.000 0.746 75 E HN 0.194 nan 8.360 nan 0.000 0.452 76 L N 0.578 121.695 121.223 -0.178 0.000 2.046 76 L HA -0.179 4.093 4.340 -0.113 0.000 0.208 76 L C 2.581 179.345 176.870 -0.177 0.000 1.077 76 L CA 0.986 55.701 54.840 -0.209 0.000 0.747 76 L CB -0.361 41.482 42.059 -0.359 0.000 0.896 76 L HN 0.255 nan 8.230 nan 0.000 0.432 77 I N -0.531 119.899 120.570 -0.234 0.000 2.286 77 I HA -0.297 3.806 4.170 -0.113 0.000 0.248 77 I C 2.843 178.883 176.117 -0.128 0.000 1.115 77 I CA 1.146 62.294 61.300 -0.254 0.000 1.392 77 I CB -0.337 37.400 38.000 -0.439 0.000 1.065 77 I HN 0.247 nan 8.210 nan 0.000 0.418 78 R N 1.186 121.656 120.500 -0.050 0.000 2.081 78 R HA -0.170 4.103 4.340 -0.113 0.000 0.235 78 R C 2.096 178.402 176.300 0.010 0.000 1.131 78 R CA 1.606 57.719 56.100 0.022 0.000 0.960 78 R CB -0.129 30.206 30.300 0.059 0.000 0.856 78 R HN 0.381 nan 8.270 nan 0.000 0.436 79 N N 0.898 119.589 118.700 -0.014 0.000 2.166 79 N HA -0.172 4.500 4.740 -0.113 0.000 0.186 79 N C 1.876 177.376 175.510 -0.016 0.000 1.019 79 N CA 1.147 54.193 53.050 -0.007 0.000 0.856 79 N CB -0.249 38.230 38.487 -0.015 0.000 0.993 79 N HN 0.281 nan 8.380 nan 0.000 0.426 80 L N 0.548 121.741 121.223 -0.049 0.000 2.127 80 L HA -0.109 4.163 4.340 -0.113 0.000 0.211 80 L C 1.060 177.914 176.870 -0.027 0.000 1.089 80 L CA 0.647 55.456 54.840 -0.053 0.000 0.757 80 L CB -0.271 41.731 42.059 -0.095 0.000 0.899 80 L HN 0.020 nan 8.230 nan 0.000 0.434 93 Y N 4.252 124.545 120.300 -0.011 0.000 2.758 93 Y HA -0.213 4.269 4.550 -0.113 0.000 0.065 93 Y C 0.429 176.310 175.900 -0.032 0.000 1.918 93 Y CA 1.359 59.452 58.100 -0.012 0.000 1.209 93 Y CB 0.142 38.602 38.460 0.000 0.000 1.864 93 Y HN 0.779 nan 8.280 nan 0.000 0.294 94 R N 2.637 122.993 120.500 -0.239 0.000 2.254 94 R HA 0.610 4.883 4.340 -0.113 0.000 0.195 94 R C 0.597 176.722 176.300 -0.292 0.000 0.957 94 R CA 0.787 56.758 56.100 -0.215 0.000 1.024 94 R CB 0.624 30.783 30.300 -0.235 0.000 0.952 94 R HN 0.625 nan 8.270 nan 0.000 0.484 95 A N 0.455 122.950 122.820 -0.541 0.000 2.441 95 A HA 0.181 4.433 4.320 -0.113 0.000 0.295 95 A C -1.752 175.458 177.584 -0.624 0.000 0.992 95 A CA -0.992 50.775 52.037 -0.450 0.000 0.603 95 A CB 0.399 19.240 19.000 -0.266 0.000 1.385 95 A HN -0.010 nan 8.150 nan 0.000 0.470 96 D N 0.166 120.406 120.400 -0.266 0.000 2.400 96 D HA 0.280 4.852 4.640 -0.113 0.000 0.238 96 D C -0.109 176.143 176.300 -0.080 0.000 1.157 96 D CA 0.830 54.779 54.000 -0.084 0.000 0.889 96 D CB 0.241 41.071 40.800 0.049 0.000 1.199 96 D HN 0.497 nan 8.370 nan 0.000 0.436 97 Y N 0.556 120.813 120.300 -0.072 0.000 2.805 97 Y HA 0.149 4.627 4.550 -0.121 0.000 0.331 97 Y C 1.563 177.429 175.900 -0.056 0.000 1.241 97 Y CA 1.618 59.688 58.100 -0.049 0.000 1.546 97 Y CB 0.122 38.604 38.460 0.035 0.000 1.248 97 Y HN 0.636 nan 8.280 nan 0.000 0.559 98 G N 3.667 112.150 108.800 -0.528 0.000 2.199 98 G HA2 -0.298 3.594 3.960 -0.113 0.000 0.254 98 G HA3 -0.298 3.594 3.960 -0.113 0.000 0.254 98 G C -0.017 174.795 174.900 -0.146 0.000 0.982 98 G CA 0.068 44.965 45.100 -0.339 0.000 0.632 98 G HN 0.736 nan 8.290 nan 0.000 0.529 99 D N 1.134 121.454 120.400 -0.133 0.000 2.383 99 D HA 0.229 4.801 4.640 -0.113 0.000 0.252 99 D C 1.827 178.103 176.300 -0.040 0.000 1.166 99 D CA 0.324 54.278 54.000 -0.077 0.000 0.879 99 D CB 0.734 41.478 40.800 -0.093 0.000 1.164 99 D HN 0.566 nan 8.370 nan 0.000 0.462 100 K N 1.187 121.606 120.400 0.031 0.000 2.362 100 K HA -0.123 4.129 4.320 -0.113 0.000 0.200 100 K C 1.417 178.080 176.600 0.106 0.000 1.046 100 K CA 1.009 57.381 56.287 0.142 0.000 0.952 100 K CB -0.077 32.475 32.500 0.087 0.000 0.753 100 K HN 0.252 nan 8.250 nan 0.000 0.466 101 S N 1.523 117.222 115.700 -0.002 0.000 2.469 101 S HA -0.220 4.182 4.470 -0.113 0.000 0.238 101 S C 1.978 176.519 174.600 -0.098 0.000 0.998 101 S CA 1.025 59.205 58.200 -0.033 0.000 0.957 101 S CB -0.437 62.736 63.200 -0.045 0.000 0.764 101 S HN 0.705 nan 8.310 nan 0.000 0.514 102 Q N -0.496 119.167 119.800 -0.228 0.000 2.472 102 Q HA 0.216 4.488 4.340 -0.113 0.000 0.208 102 Q C 0.052 175.758 176.000 -0.489 0.000 0.958 102 Q CA 0.200 55.759 55.803 -0.407 0.000 0.932 102 Q CB -0.343 28.030 28.738 -0.608 0.000 1.007 102 Q HN 0.601 nan 8.270 nan 0.000 0.508 103 F N 0.000 119.911 119.950 -0.064 0.000 2.286 103 F HA 0.000 4.458 4.527 -0.115 0.000 0.279 103 F CA 0.000 57.968 58.000 -0.053 0.000 1.383 103 F CB 0.000 38.966 39.000 -0.057 0.000 1.145 103 F HN 0.000 nan 8.300 nan 0.000 0.574