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 1loj_1_C DATA FIRST_RESID 11 DATA SEQUENCE VQRPLDALGN SLNSPVIIKL KGDREFRGVL KSFDLHMNLV LNDAEELEDG DATA SEQUENCE EVTRRLGTVL IRGDNIVYIS RGKLAAA 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 11 V HA 0.000 nan 4.120 nan 0.000 0.000 11 V C 0.000 176.097 176.094 0.005 0.000 0.000 11 V CA 0.000 62.302 62.300 0.003 0.000 0.000 11 V CB 0.000 31.823 31.823 0.000 0.000 0.000 12 Q N 2.963 122.767 119.800 0.006 0.000 2.394 12 Q HA 0.482 4.822 4.340 0.000 0.000 0.248 12 Q C -0.098 175.907 176.000 0.007 0.000 0.992 12 Q CA -0.678 55.131 55.803 0.010 0.000 0.888 12 Q CB 0.791 29.539 28.738 0.015 0.000 1.257 12 Q HN 0.634 nan 8.270 nan 0.000 0.462 13 R N 1.827 122.334 120.500 0.011 0.000 2.679 13 R HA 0.042 4.383 4.340 0.000 0.000 0.269 13 R C -1.633 174.669 176.300 0.003 0.000 1.076 13 R CA -1.634 54.471 56.100 0.008 0.000 1.160 13 R CB -0.520 29.787 30.300 0.013 0.000 1.054 13 R HN 0.502 nan 8.270 nan 0.000 0.507 14 P HA -0.191 nan 4.420 nan 0.000 0.217 14 P C 1.143 178.414 177.300 -0.049 0.000 1.162 14 P CA 1.198 64.282 63.100 -0.028 0.000 0.901 14 P CB 0.160 31.844 31.700 -0.027 0.000 0.793 15 L N -0.962 120.247 121.223 -0.025 0.000 2.275 15 L HA -0.116 4.224 4.340 0.000 0.000 0.215 15 L C 1.753 178.676 176.870 0.089 0.000 1.119 15 L CA 1.803 56.636 54.840 -0.013 0.000 0.790 15 L CB -1.481 40.622 42.059 0.074 0.000 0.919 15 L HN -0.017 nan 8.230 nan 0.000 0.443 16 D N -0.608 119.837 120.400 0.076 0.000 2.137 16 D HA -0.013 4.627 4.640 0.000 0.000 0.202 16 D C 2.220 178.568 176.300 0.081 0.000 0.970 16 D CA 1.287 55.349 54.000 0.104 0.000 0.837 16 D CB 0.093 40.931 40.800 0.063 0.000 0.981 16 D HN 0.248 nan 8.370 nan 0.000 0.475 17 A N 1.092 123.929 122.820 0.027 0.000 2.019 17 A HA -0.090 4.230 4.320 0.000 0.000 0.219 17 A C 2.228 179.806 177.584 -0.010 0.000 1.164 17 A CA 0.565 52.608 52.037 0.010 0.000 0.644 17 A CB -0.703 18.292 19.000 -0.009 0.000 0.805 17 A HN 0.226 nan 8.150 nan 0.000 0.449 18 L N -0.556 120.618 121.223 -0.082 0.000 2.131 18 L HA -0.161 4.179 4.340 0.000 0.000 0.210 18 L C 2.538 179.400 176.870 -0.013 0.000 1.092 18 L CA 1.326 56.034 54.840 -0.220 0.000 0.759 18 L CB -0.711 40.903 42.059 -0.741 0.000 0.903 18 L HN 0.501 nan 8.230 nan 0.000 0.435 19 G N -0.237 108.695 108.800 0.220 0.000 2.485 19 G HA2 -0.305 3.655 3.960 0.000 0.000 0.221 19 G HA3 -0.305 3.655 3.960 0.000 0.000 0.221 19 G C 1.236 176.234 174.900 0.164 0.000 1.115 19 G CA 0.665 45.964 45.100 0.331 0.000 0.751 19 G HN 0.417 nan 8.290 nan 0.000 0.567 20 N N 0.682 119.438 118.700 0.093 0.000 2.453 20 N HA -0.030 4.710 4.740 0.000 0.000 0.183 20 N C 1.863 177.405 175.510 0.053 0.000 1.041 20 N CA 0.737 53.822 53.050 0.058 0.000 0.900 20 N CB 0.065 38.573 38.487 0.035 0.000 0.961 20 N HN 0.196 nan 8.380 nan 0.000 0.443 21 S N 0.293 116.027 115.700 0.057 0.000 2.575 21 S HA 0.220 4.690 4.470 0.000 0.000 0.215 21 S C 0.773 175.418 174.600 0.076 0.000 0.966 21 S CA -0.302 57.926 58.200 0.048 0.000 0.911 21 S CB 0.348 63.559 63.200 0.018 0.000 0.780 21 S HN 0.210 nan 8.310 nan 0.000 0.514 22 L N 2.797 124.089 121.223 0.114 0.000 2.490 22 L HA 0.093 4.434 4.340 0.000 0.000 0.274 22 L C 0.535 177.447 176.870 0.069 0.000 1.201 22 L CA -0.078 54.832 54.840 0.116 0.000 0.869 22 L CB 0.001 42.132 42.059 0.119 0.000 1.123 22 L HN 0.257 nan 8.230 nan 0.000 0.484 23 N N 0.122 118.858 118.700 0.060 0.000 2.925 23 N HA -0.163 4.577 4.740 0.000 0.000 0.244 23 N C -0.414 175.119 175.510 0.038 0.000 1.000 23 N CA 0.994 54.069 53.050 0.042 0.000 0.895 23 N CB -0.900 37.607 38.487 0.033 0.000 1.119 23 N HN 0.563 nan 8.380 nan 0.000 0.569 24 S N 0.455 116.180 115.700 0.042 0.000 2.621 24 S HA 0.639 5.109 4.470 0.000 0.000 0.302 24 S C -2.497 172.126 174.600 0.038 0.000 1.093 24 S CA -1.005 57.216 58.200 0.036 0.000 1.017 24 S CB 2.681 65.900 63.200 0.033 0.000 1.077 24 S HN -0.103 nan 8.310 nan 0.000 0.517 25 P HA 0.287 nan 4.420 nan 0.000 0.276 25 P C -0.913 176.411 177.300 0.041 0.000 1.230 25 P CA -0.316 62.807 63.100 0.038 0.000 0.776 25 P CB 0.527 32.247 31.700 0.033 0.000 0.888 26 V N 1.039 120.982 119.914 0.048 0.000 3.141 26 V HA 0.637 4.758 4.120 0.000 0.000 0.312 26 V C -0.723 175.411 176.094 0.067 0.000 1.157 26 V CA -1.107 61.225 62.300 0.053 0.000 1.041 26 V CB 2.199 34.049 31.823 0.045 0.000 1.071 26 V HN 0.232 nan 8.190 nan 0.000 0.441 27 I N 1.943 122.562 120.570 0.081 0.000 2.436 27 I HA 0.532 4.702 4.170 0.000 0.000 0.289 27 I C -1.271 174.888 176.117 0.071 0.000 1.010 27 I CA -0.451 60.902 61.300 0.088 0.000 1.098 27 I CB 1.873 39.943 38.000 0.118 0.000 1.266 27 I HN 0.493 nan 8.210 nan 0.000 0.434 28 I N 6.451 127.052 120.570 0.052 0.000 2.354 28 I HA 0.278 4.448 4.170 0.000 0.000 0.286 28 I C -0.046 176.024 176.117 -0.079 0.000 1.007 28 I CA -0.545 60.751 61.300 -0.008 0.000 1.167 28 I CB 1.064 39.087 38.000 0.039 0.000 1.320 28 I HN 0.320 nan 8.210 nan 0.000 0.458 29 K N 6.944 127.124 120.400 -0.367 0.000 2.258 29 K HA 0.609 4.930 4.320 0.000 0.000 0.284 29 K C -1.033 175.415 176.600 -0.254 0.000 1.051 29 K CA -0.048 55.965 56.287 -0.458 0.000 0.923 29 K CB 0.528 32.313 32.500 -1.193 0.000 1.046 29 K HN 0.544 nan 8.250 nan 0.000 0.474 30 L N 3.140 124.305 121.223 -0.096 0.000 2.331 30 L HA 0.480 4.820 4.340 0.000 0.000 0.268 30 L C 0.195 177.046 176.870 -0.033 0.000 1.015 30 L CA -1.351 53.472 54.840 -0.028 0.000 0.807 30 L CB 1.387 43.492 42.059 0.076 0.000 1.293 30 L HN 0.530 nan 8.230 nan 0.000 0.451 31 K N 0.542 120.935 120.400 -0.012 0.000 2.416 31 K HA 0.285 4.605 4.320 0.000 0.000 0.283 31 K C 0.684 177.285 176.600 0.002 0.000 1.037 31 K CA 0.844 57.129 56.287 -0.005 0.000 0.995 31 K CB 0.486 32.987 32.500 0.001 0.000 0.938 31 K HN 0.897 nan 8.250 nan 0.000 0.475 32 G N 2.881 111.681 108.800 0.000 0.000 2.176 32 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 32 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 32 G C 0.032 174.929 174.900 -0.006 0.000 0.986 32 G CA 0.024 45.124 45.100 0.001 0.000 0.643 32 G HN 0.820 nan 8.290 nan 0.000 0.522 33 D N -1.696 118.696 120.400 -0.014 0.000 2.748 33 D HA -0.145 4.496 4.640 0.000 0.000 0.189 33 D C 1.202 177.476 176.300 -0.044 0.000 0.982 33 D CA 1.741 55.725 54.000 -0.025 0.000 1.017 33 D CB -0.884 39.906 40.800 -0.017 0.000 1.076 33 D HN 0.861 nan 8.370 nan 0.000 0.446 34 R N 0.593 121.069 120.500 -0.039 0.000 2.919 34 R HA 0.376 4.717 4.340 0.000 0.000 0.284 34 R C 0.632 176.874 176.300 -0.096 0.000 1.104 34 R CA 0.404 56.450 56.100 -0.090 0.000 1.207 34 R CB 0.493 30.745 30.300 -0.079 0.000 1.162 34 R HN 0.285 nan 8.270 nan 0.000 0.561 35 E N 0.258 120.334 120.200 -0.207 0.000 2.378 35 E HA 0.247 4.597 4.350 0.000 0.000 0.283 35 E C -1.734 174.682 176.600 -0.308 0.000 0.979 35 E CA -0.529 55.792 56.400 -0.132 0.000 0.795 35 E CB 0.945 30.585 29.700 -0.101 0.000 1.221 35 E HN 0.246 nan 8.360 nan 0.000 0.428 36 F N 1.614 121.535 119.950 -0.048 0.000 2.546 36 F HA 0.629 5.156 4.527 0.000 0.000 0.320 36 F C 0.167 175.957 175.800 -0.018 0.000 1.076 36 F CA -0.646 57.338 58.000 -0.027 0.000 0.928 36 F CB 2.175 41.160 39.000 -0.025 0.000 1.189 36 F HN 0.301 nan 8.300 nan 0.000 0.465 37 R N 0.805 121.395 120.500 0.151 0.000 2.628 37 R HA 0.827 5.168 4.340 0.000 0.000 0.288 37 R C -0.492 175.872 176.300 0.105 0.000 0.980 37 R CA -1.041 55.117 56.100 0.098 0.000 0.891 37 R CB 2.319 32.648 30.300 0.048 0.000 1.188 37 R HN 0.917 nan 8.270 nan 0.000 0.450 38 G N 0.450 109.301 108.800 0.084 0.000 2.340 38 G HA2 0.279 4.239 3.960 0.000 0.000 0.299 38 G HA3 0.279 4.239 3.960 0.000 0.000 0.299 38 G C -1.795 173.139 174.900 0.056 0.000 1.291 38 G CA -0.624 44.518 45.100 0.071 0.000 0.841 38 G HN 0.300 nan 8.290 nan 0.000 0.500 39 V N 0.887 120.830 119.914 0.049 0.000 2.383 39 V HA 0.453 4.574 4.120 0.000 0.000 0.275 39 V C 0.198 176.321 176.094 0.049 0.000 1.036 39 V CA -0.578 61.748 62.300 0.045 0.000 0.889 39 V CB 1.222 33.067 31.823 0.037 0.000 0.985 39 V HN 0.709 nan 8.190 nan 0.000 0.459 40 L N 6.958 128.215 121.223 0.056 0.000 2.500 40 L HA 0.251 4.591 4.340 0.000 0.000 0.272 40 L C 1.146 178.064 176.870 0.080 0.000 1.149 40 L CA 0.854 55.739 54.840 0.075 0.000 0.897 40 L CB 0.212 42.324 42.059 0.088 0.000 1.178 40 L HN 0.534 nan 8.230 nan 0.000 0.473 41 K N 2.343 122.786 120.400 0.072 0.000 2.313 41 K HA 0.264 4.584 4.320 0.000 0.000 0.197 41 K C 0.188 176.816 176.600 0.046 0.000 1.061 41 K CA 0.817 57.134 56.287 0.050 0.000 0.980 41 K CB 0.390 32.907 32.500 0.027 0.000 0.888 41 K HN 0.793 nan 8.250 nan 0.000 0.502 42 S N -0.458 115.287 115.700 0.074 0.000 2.627 42 S HA 0.609 5.080 4.470 0.000 0.000 0.268 42 S C -1.166 173.510 174.600 0.126 0.000 1.130 42 S CA -1.092 57.112 58.200 0.008 0.000 0.819 42 S CB 0.939 64.092 63.200 -0.079 0.000 1.100 42 S HN 0.134 nan 8.310 nan 0.000 0.465 43 F N -0.776 119.170 119.950 -0.006 0.000 2.779 43 F HA 0.904 5.431 4.527 0.000 0.000 0.316 43 F C -1.429 174.367 175.800 -0.008 0.000 1.164 43 F CA -0.793 57.204 58.000 -0.005 0.000 0.924 43 F CB 0.338 39.336 39.000 -0.003 0.000 1.348 43 F HN 0.813 nan 8.300 nan 0.000 0.467 44 D N 0.245 120.759 120.400 0.190 0.000 2.714 44 D HA 0.325 4.965 4.640 0.000 0.000 0.278 44 D C 0.720 177.113 176.300 0.155 0.000 1.102 44 D CA -0.570 53.470 54.000 0.066 0.000 1.108 44 D CB 0.794 41.603 40.800 0.014 0.000 1.444 44 D HN 0.938 nan 8.370 nan 0.000 0.568 45 L N -1.805 119.415 121.223 -0.005 0.000 2.456 45 L HA 0.054 4.394 4.340 0.000 0.000 0.224 45 L C 0.718 177.550 176.870 -0.063 0.000 1.148 45 L CA 1.068 55.882 54.840 -0.043 0.000 0.825 45 L CB -0.595 41.386 42.059 -0.130 0.000 0.937 45 L HN 0.313 nan 8.230 nan 0.000 0.450 46 H N 0.336 119.443 119.070 0.062 0.000 2.539 46 H HA 0.146 4.702 4.556 0.000 0.000 0.267 46 H C 1.347 176.700 175.328 0.041 0.000 0.982 46 H CA 0.671 56.742 56.048 0.040 0.000 1.146 46 H CB 0.475 30.252 29.762 0.026 0.000 1.382 46 H HN 0.429 nan 8.280 nan 0.000 0.577 47 M N 0.290 119.991 119.600 0.169 0.000 2.939 47 M HA -0.216 4.264 4.480 0.000 0.000 0.202 47 M C -1.068 175.296 176.300 0.107 0.000 0.592 47 M CA 0.122 55.491 55.300 0.114 0.000 0.749 47 M CB -0.732 31.898 32.600 0.050 0.000 2.692 47 M HN 0.111 nan 8.290 nan 0.000 0.382 48 N N 1.854 120.637 118.700 0.137 0.000 2.482 48 N HA 0.694 5.434 4.740 0.000 0.000 0.260 48 N C -0.360 175.212 175.510 0.103 0.000 1.236 48 N CA 0.483 53.583 53.050 0.084 0.000 0.938 48 N CB 0.739 39.274 38.487 0.080 0.000 1.128 48 N HN 0.460 nan 8.380 nan 0.000 0.448 49 L N -2.483 118.772 121.223 0.053 0.000 2.568 49 L HA 0.694 5.034 4.340 0.000 0.000 0.257 49 L C -0.975 175.908 176.870 0.021 0.000 1.024 49 L CA -1.087 53.800 54.840 0.078 0.000 0.854 49 L CB 1.168 43.285 42.059 0.097 0.000 1.460 49 L HN 0.087 nan 8.230 nan 0.000 0.409 50 V N 2.021 121.957 119.914 0.037 0.000 2.448 50 V HA 0.607 4.727 4.120 0.000 0.000 0.295 50 V C -0.256 175.849 176.094 0.019 0.000 1.025 50 V CA -0.334 61.972 62.300 0.011 0.000 0.859 50 V CB 1.513 33.342 31.823 0.010 0.000 0.988 50 V HN 0.632 nan 8.190 nan 0.000 0.431 51 L N 4.228 125.453 121.223 0.002 0.000 2.346 51 L HA 0.638 4.979 4.340 0.000 0.000 0.274 51 L C -0.419 176.466 176.870 0.024 0.000 1.007 51 L CA -0.672 54.179 54.840 0.020 0.000 0.818 51 L CB 2.234 44.304 42.059 0.019 0.000 1.284 51 L HN 0.535 nan 8.230 nan 0.000 0.424 52 N N 0.901 119.620 118.700 0.032 0.000 2.443 52 N HA 0.226 4.967 4.740 0.000 0.000 0.293 52 N C -0.709 174.824 175.510 0.038 0.000 1.159 52 N CA -0.396 52.672 53.050 0.030 0.000 0.904 52 N CB 1.148 39.651 38.487 0.026 0.000 1.214 52 N HN 0.501 nan 8.380 nan 0.000 0.513 53 D N -0.831 119.591 120.400 0.036 0.000 2.697 53 D HA -0.186 4.455 4.640 0.000 0.000 0.235 53 D C -0.641 175.691 176.300 0.053 0.000 1.167 53 D CA 0.583 54.606 54.000 0.039 0.000 0.656 53 D CB -0.857 39.962 40.800 0.032 0.000 1.025 53 D HN 0.545 nan 8.370 nan 0.000 0.419 54 A N 1.174 124.036 122.820 0.071 0.000 2.293 54 A HA 0.582 4.902 4.320 0.000 0.000 0.302 54 A C 0.581 178.231 177.584 0.111 0.000 1.119 54 A CA -0.427 51.678 52.037 0.113 0.000 0.823 54 A CB 1.059 20.152 19.000 0.155 0.000 1.097 54 A HN 0.262 nan 8.150 nan 0.000 0.491 55 E N 1.137 121.403 120.200 0.110 0.000 2.331 55 E HA 0.493 4.844 4.350 0.000 0.000 0.275 55 E C -1.117 175.437 176.600 -0.077 0.000 0.895 55 E CA -0.754 55.666 56.400 0.034 0.000 0.753 55 E CB 1.744 31.445 29.700 0.001 0.000 1.216 55 E HN 0.635 nan 8.360 nan 0.000 0.434 56 E N 2.697 122.770 120.200 -0.212 0.000 2.216 56 E HA 0.393 4.744 4.350 0.000 0.000 0.279 56 E C -1.330 175.056 176.600 -0.357 0.000 0.997 56 E CA -0.661 55.391 56.400 -0.581 0.000 0.817 56 E CB 0.878 30.269 29.700 -0.516 0.000 1.096 56 E HN 0.380 nan 8.360 nan 0.000 0.393 57 L N 3.160 124.153 121.223 -0.384 0.000 2.354 57 L HA 0.496 4.836 4.340 0.000 0.000 0.264 57 L C -0.760 175.993 176.870 -0.194 0.000 1.008 57 L CA -0.488 54.224 54.840 -0.214 0.000 0.819 57 L CB 2.178 44.150 42.059 -0.146 0.000 1.339 57 L HN 0.565 nan 8.230 nan 0.000 0.420 58 E N 0.893 121.019 120.200 -0.122 0.000 2.287 58 E HA 0.345 4.696 4.350 0.000 0.000 0.274 58 E C -1.352 175.212 176.600 -0.060 0.000 0.896 58 E CA -0.541 55.804 56.400 -0.091 0.000 0.788 58 E CB 1.636 31.287 29.700 -0.082 0.000 1.244 58 E HN 0.611 nan 8.360 nan 0.000 0.408 59 D N 1.699 122.071 120.400 -0.046 0.000 3.012 59 D HA -0.213 4.427 4.640 0.000 0.000 0.222 59 D C 0.895 177.178 176.300 -0.028 0.000 1.167 59 D CA 1.943 55.925 54.000 -0.030 0.000 0.854 59 D CB -1.154 39.630 40.800 -0.025 0.000 1.107 59 D HN 0.959 nan 8.370 nan 0.000 0.421 60 G N -1.587 107.192 108.800 -0.036 0.000 2.225 60 G HA2 -0.335 3.626 3.960 0.000 0.000 0.254 60 G HA3 -0.335 3.626 3.960 0.000 0.000 0.254 60 G C 0.098 174.978 174.900 -0.035 0.000 0.988 60 G CA 0.373 45.456 45.100 -0.030 0.000 0.625 60 G HN 0.376 nan 8.290 nan 0.000 0.527 61 E N 0.711 120.886 120.200 -0.041 0.000 2.216 61 E HA 0.502 4.852 4.350 0.000 0.000 0.279 61 E C 0.880 177.446 176.600 -0.056 0.000 0.997 61 E CA -0.312 56.065 56.400 -0.040 0.000 0.817 61 E CB 1.652 31.332 29.700 -0.032 0.000 1.096 61 E HN 0.923 nan 8.360 nan 0.000 0.393 62 V N 2.087 121.970 119.914 -0.051 0.000 2.529 62 V HA 0.127 4.248 4.120 0.000 0.000 0.292 62 V C 0.651 176.709 176.094 -0.060 0.000 1.028 62 V CA 0.182 62.444 62.300 -0.063 0.000 1.074 62 V CB 0.648 32.445 31.823 -0.044 0.000 0.958 62 V HN 0.625 nan 8.190 nan 0.000 0.481 63 T N 5.481 119.986 114.554 -0.082 0.000 3.037 63 T HA 0.234 4.584 4.350 0.000 0.000 0.251 63 T C 0.470 175.141 174.700 -0.049 0.000 1.079 63 T CA 0.841 62.901 62.100 -0.066 0.000 1.067 63 T CB -0.201 68.617 68.868 -0.084 0.000 0.948 63 T HN 0.989 nan 8.240 nan 0.000 0.496 64 R N -0.042 120.427 120.500 -0.051 0.000 2.824 64 R HA 0.412 4.752 4.340 0.000 0.000 0.267 64 R C -2.109 174.185 176.300 -0.009 0.000 1.035 64 R CA -1.003 55.084 56.100 -0.022 0.000 0.887 64 R CB 1.141 31.436 30.300 -0.008 0.000 1.262 64 R HN -0.068 nan 8.270 nan 0.000 0.487 65 R N 1.827 122.332 120.500 0.009 0.000 2.255 65 R HA 0.359 4.699 4.340 0.000 0.000 0.326 65 R C 0.353 176.677 176.300 0.040 0.000 0.986 65 R CA -0.765 55.349 56.100 0.024 0.000 0.847 65 R CB 1.205 31.515 30.300 0.017 0.000 1.111 65 R HN 0.415 nan 8.270 nan 0.000 0.452 66 L N 1.704 122.965 121.223 0.064 0.000 2.515 66 L HA 0.239 4.579 4.340 0.000 0.000 0.223 66 L C 1.363 178.265 176.870 0.054 0.000 1.079 66 L CA 1.074 55.957 54.840 0.072 0.000 0.857 66 L CB -1.092 41.040 42.059 0.122 0.000 1.050 66 L HN 1.025 nan 8.230 nan 0.000 0.476 67 G N 0.454 109.284 108.800 0.050 0.000 2.498 67 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 67 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 67 G C 0.047 174.969 174.900 0.037 0.000 1.170 67 G CA -0.040 45.082 45.100 0.036 0.000 0.944 67 G HN 0.134 nan 8.290 nan 0.000 0.567 68 T N 0.636 115.205 114.554 0.025 0.000 2.851 68 T HA 0.511 4.862 4.350 0.000 0.000 0.298 68 T C -0.067 174.639 174.700 0.011 0.000 0.977 68 T CA 0.617 62.728 62.100 0.018 0.000 1.126 68 T CB 1.473 70.347 68.868 0.011 0.000 0.916 68 T HN 1.608 nan 8.240 nan 0.000 0.529 69 V N 4.835 124.747 119.914 -0.003 0.000 2.841 69 V HA 0.697 4.817 4.120 0.000 0.000 0.310 69 V C -1.512 174.544 176.094 -0.062 0.000 1.090 69 V CA -1.131 61.149 62.300 -0.033 0.000 0.930 69 V CB 2.101 33.894 31.823 -0.050 0.000 1.014 69 V HN 0.731 nan 8.190 nan 0.000 0.425 70 L N 7.403 128.585 121.223 -0.069 0.000 2.265 70 L HA 0.659 4.999 4.340 0.000 0.000 0.289 70 L C -0.689 176.111 176.870 -0.117 0.000 1.033 70 L CA 0.237 55.036 54.840 -0.068 0.000 0.814 70 L CB 0.951 42.986 42.059 -0.040 0.000 1.203 70 L HN 0.603 nan 8.230 nan 0.000 0.423 71 I N 4.894 125.378 120.570 -0.142 0.000 2.354 71 I HA 0.414 4.584 4.170 0.000 0.000 0.292 71 I C 0.279 176.333 176.117 -0.105 0.000 0.989 71 I CA -0.783 60.399 61.300 -0.197 0.000 1.188 71 I CB 1.389 39.209 38.000 -0.300 0.000 1.342 71 I HN 0.609 nan 8.210 nan 0.000 0.457 72 R N 3.786 124.232 120.500 -0.091 0.000 2.401 72 R HA 0.149 4.489 4.340 0.000 0.000 0.299 72 R C 1.321 177.596 176.300 -0.041 0.000 1.064 72 R CA 0.282 56.351 56.100 -0.052 0.000 1.000 72 R CB 0.974 31.242 30.300 -0.052 0.000 0.973 72 R HN 0.877 nan 8.270 nan 0.000 0.438 73 G N 2.889 111.684 108.800 -0.008 0.000 2.450 73 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 73 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 73 G C 0.746 175.644 174.900 -0.002 0.000 1.130 73 G CA 0.879 45.983 45.100 0.008 0.000 0.760 73 G HN 0.883 nan 8.290 nan 0.000 0.557 74 D N 0.316 120.708 120.400 -0.014 0.000 2.378 74 D HA -0.042 4.598 4.640 0.000 0.000 0.227 74 D C 1.536 177.828 176.300 -0.013 0.000 1.012 74 D CA 0.254 54.247 54.000 -0.012 0.000 0.905 74 D CB -0.465 40.322 40.800 -0.022 0.000 0.895 74 D HN 0.246 nan 8.370 nan 0.000 0.532 75 N N 0.099 118.787 118.700 -0.020 0.000 2.373 75 N HA 0.095 4.835 4.740 0.000 0.000 0.181 75 N C 0.441 175.939 175.510 -0.019 0.000 1.082 75 N CA -0.004 53.036 53.050 -0.016 0.000 0.885 75 N CB 0.984 39.459 38.487 -0.020 0.000 0.977 75 N HN 0.320 nan 8.380 nan 0.000 0.462 76 I N 0.985 121.540 120.570 -0.024 0.000 2.529 76 I HA 0.002 4.172 4.170 0.000 0.000 0.284 76 I C 1.395 177.497 176.117 -0.026 0.000 1.082 76 I CA -0.252 61.027 61.300 -0.035 0.000 1.406 76 I CB 1.486 39.467 38.000 -0.032 0.000 1.405 76 I HN -0.240 nan 8.210 nan 0.000 0.548 77 V N 5.893 125.772 119.914 -0.059 0.000 2.599 77 V HA 0.034 4.154 4.120 0.000 0.000 0.237 77 V C -0.217 175.917 176.094 0.068 0.000 1.081 77 V CA 0.807 63.098 62.300 -0.014 0.000 1.107 77 V CB 0.035 31.825 31.823 -0.054 0.000 0.808 77 V HN 0.791 nan 8.190 nan 0.000 0.486 78 Y N -1.925 118.379 120.300 0.006 0.000 2.655 78 Y HA 0.795 5.345 4.550 0.000 0.000 0.336 78 Y C -1.256 174.641 175.900 -0.005 0.000 1.154 78 Y CA -2.332 55.765 58.100 -0.005 0.000 1.055 78 Y CB 1.180 39.637 38.460 -0.004 0.000 1.295 78 Y HN -0.021 nan 8.280 nan 0.000 0.465 79 I N 2.746 123.507 120.570 0.318 0.000 2.499 79 I HA 0.614 4.784 4.170 0.000 0.000 0.288 79 I C -0.712 175.534 176.117 0.215 0.000 1.048 79 I CA -0.625 60.786 61.300 0.186 0.000 1.062 79 I CB 2.269 40.291 38.000 0.036 0.000 1.238 79 I HN 0.869 nan 8.210 nan 0.000 0.426 80 S N 5.568 121.397 115.700 0.214 0.000 2.704 80 S HA 0.665 5.135 4.470 0.000 0.000 0.296 80 S C -0.543 174.105 174.600 0.080 0.000 1.138 80 S CA -1.086 57.185 58.200 0.118 0.000 0.875 80 S CB 2.075 65.344 63.200 0.114 0.000 1.151 80 S HN 0.539 nan 8.310 nan 0.000 0.500 81 R N -0.158 120.370 120.500 0.047 0.000 2.490 81 R HA 0.560 4.900 4.340 0.000 0.000 0.278 81 R C 0.747 177.074 176.300 0.045 0.000 1.069 81 R CA -0.002 56.121 56.100 0.039 0.000 1.080 81 R CB 0.680 30.993 30.300 0.023 0.000 1.030 81 R HN 0.831 nan 8.270 nan 0.000 0.491 82 G N 1.274 110.099 108.800 0.042 0.000 2.531 82 G HA2 0.362 4.322 3.960 0.000 0.000 0.313 82 G HA3 0.362 4.322 3.960 0.000 0.000 0.313 82 G C -0.794 174.123 174.900 0.029 0.000 1.238 82 G CA -0.602 44.522 45.100 0.040 0.000 0.994 82 G HN 0.365 nan 8.290 nan 0.000 0.493 83 K N -0.921 119.494 120.400 0.025 0.000 2.185 83 K HA 0.555 4.875 4.320 0.000 0.000 0.240 83 K C -0.355 176.256 176.600 0.018 0.000 0.983 83 K CA -0.565 55.733 56.287 0.019 0.000 0.873 83 K CB 1.937 34.446 32.500 0.016 0.000 1.118 83 K HN 0.233 nan 8.250 nan 0.000 0.441 84 L N 1.322 122.554 121.223 0.015 0.000 2.431 84 L HA 0.397 4.737 4.340 0.000 0.000 0.260 84 L C 0.349 177.226 176.870 0.012 0.000 1.098 84 L CA -0.836 54.013 54.840 0.014 0.000 0.800 84 L CB 0.913 42.980 42.059 0.013 0.000 1.210 84 L HN 0.703 nan 8.230 nan 0.000 0.465 85 A N 0.846 123.673 122.820 0.011 0.000 2.587 85 A HA 0.215 4.535 4.320 0.000 0.000 0.233 85 A C 1.387 178.975 177.584 0.008 0.000 1.049 85 A CA 0.453 52.496 52.037 0.009 0.000 0.754 85 A CB -0.018 18.987 19.000 0.009 0.000 0.977 85 A HN 0.969 nan 8.150 nan 0.000 0.509 86 A N 2.037 124.861 122.820 0.007 0.000 2.104 86 A HA 0.284 4.604 4.320 0.000 0.000 0.223 86 A C 1.335 178.922 177.584 0.005 0.000 1.164 86 A CA 2.650 54.690 52.037 0.005 0.000 0.659 86 A CB -0.913 18.090 19.000 0.004 0.000 0.808 86 A HN 2.946 nan 8.150 nan 0.000 0.465 87 A N 0.000 122.823 122.820 0.005 0.000 0.000 87 A HA 0.000 4.320 4.320 0.000 0.000 0.000 87 A CA 0.000 52.040 52.037 0.005 0.000 0.000 87 A CB 0.000 19.003 19.000 0.005 0.000 0.000 87 A HN 0.000 nan 8.150 nan 0.000 0.000