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 3lbl_1_E DATA FIRST_RESID 19 DATA SEQUENCE IPASEQETLV RPKPLLLKLL KSVXXXKDTY TMKEVLFYLG QYIMTKRLYX DATA SEQUENCE XXXQHIVYCS NDLLGDLFGV PSFSVKEHRK IYTMIYRNLV VV 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.140 176.117 0.038 0.000 1.063 19 I CA 0.000 61.334 61.300 0.056 0.000 1.566 19 I CB 0.000 38.081 38.000 0.135 0.000 1.214 20 P HA 0.357 nan 4.420 nan 0.000 0.275 20 P C 0.565 177.870 177.300 0.008 0.000 1.228 20 P CA -0.426 62.676 63.100 0.003 0.000 0.786 20 P CB 1.409 33.100 31.700 -0.015 0.000 0.927 21 A N 2.569 125.400 122.820 0.018 0.000 1.948 21 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 21 A C 2.195 179.786 177.584 0.011 0.000 1.177 21 A CA 2.139 54.191 52.037 0.025 0.000 0.636 21 A CB -1.357 17.657 19.000 0.023 0.000 0.815 21 A HN 0.737 nan 8.150 nan 0.000 0.449 22 S N -0.120 115.579 115.700 -0.002 0.000 2.442 22 S HA -0.193 4.277 4.470 -0.001 0.000 0.236 22 S C 1.673 176.260 174.600 -0.021 0.000 1.007 22 S CA 1.484 59.679 58.200 -0.007 0.000 0.965 22 S CB -0.286 62.909 63.200 -0.008 0.000 0.773 22 S HN 0.586 nan 8.310 nan 0.000 0.504 23 E N 2.282 122.451 120.200 -0.052 0.000 2.114 23 E HA -0.245 4.105 4.350 -0.001 0.000 0.199 23 E C 1.986 178.542 176.600 -0.075 0.000 1.008 23 E CA 1.922 58.251 56.400 -0.118 0.000 0.810 23 E CB -0.757 28.766 29.700 -0.295 0.000 0.739 23 E HN 0.787 nan 8.360 nan 0.000 0.456 24 Q N -0.458 119.336 119.800 -0.011 0.000 2.488 24 Q HA -0.061 4.278 4.340 -0.001 0.000 0.211 24 Q C 1.423 177.438 176.000 0.026 0.000 0.967 24 Q CA 0.934 56.758 55.803 0.036 0.000 0.926 24 Q CB 0.071 28.849 28.738 0.068 0.000 0.992 24 Q HN 0.502 nan 8.270 nan 0.000 0.506 25 E N 0.214 120.423 120.200 0.014 0.000 2.442 25 E HA 0.010 4.359 4.350 -0.001 0.000 0.195 25 E C 0.000 176.614 176.600 0.022 0.000 1.030 25 E CA 0.069 56.480 56.400 0.018 0.000 0.869 25 E CB 0.298 30.005 29.700 0.012 0.000 0.857 25 E HN 0.118 nan 8.360 nan 0.000 0.505 26 T N 2.326 116.891 114.554 0.018 0.000 2.908 26 T HA 0.039 4.389 4.350 -0.001 0.000 0.301 26 T C 0.305 175.030 174.700 0.041 0.000 1.019 26 T CA 0.290 62.409 62.100 0.031 0.000 1.152 26 T CB 0.410 69.302 68.868 0.040 0.000 0.966 26 T HN 0.063 nan 8.240 nan 0.000 0.540 27 L N 4.271 125.522 121.223 0.047 0.000 2.326 27 L HA 0.654 4.993 4.340 -0.001 0.000 0.278 27 L C 0.286 177.196 176.870 0.067 0.000 1.092 27 L CA -0.794 54.080 54.840 0.057 0.000 0.810 27 L CB 0.855 42.939 42.059 0.041 0.000 1.153 27 L HN 0.462 nan 8.230 nan 0.000 0.439 28 V N 1.138 121.106 119.914 0.090 0.000 3.007 28 V HA 0.600 4.719 4.120 -0.001 0.000 0.311 28 V C -0.672 175.501 176.094 0.131 0.000 1.120 28 V CA -1.029 61.327 62.300 0.094 0.000 0.980 28 V CB 2.247 34.105 31.823 0.059 0.000 1.033 28 V HN 0.748 nan 8.190 nan 0.000 0.429 29 R N 2.750 123.313 120.500 0.106 0.000 2.310 29 R HA 0.532 4.872 4.340 -0.001 0.000 0.316 29 R C -2.821 173.538 176.300 0.098 0.000 1.004 29 R CA -1.851 54.317 56.100 0.112 0.000 0.900 29 R CB 1.931 32.272 30.300 0.069 0.000 1.152 29 R HN 0.582 nan 8.270 nan 0.000 0.513 30 P HA -0.069 nan 4.420 nan 0.000 0.266 30 P C -0.596 176.731 177.300 0.045 0.000 1.195 30 P CA 0.184 63.316 63.100 0.054 0.000 0.768 30 P CB 0.639 32.352 31.700 0.022 0.000 0.838 31 K N 4.763 125.180 120.400 0.028 0.000 2.149 31 K HA 0.081 4.401 4.320 -0.001 0.000 0.245 31 K C -1.490 175.117 176.600 0.011 0.000 1.024 31 K CA -1.178 55.123 56.287 0.023 0.000 0.899 31 K CB -0.609 31.904 32.500 0.023 0.000 1.038 31 K HN 0.275 nan 8.250 nan 0.000 0.496 32 P HA -0.235 nan 4.420 nan 0.000 0.216 32 P C 1.548 178.841 177.300 -0.012 0.000 1.153 32 P CA 1.537 64.638 63.100 0.002 0.000 0.858 32 P CB -0.112 31.590 31.700 0.004 0.000 0.789 33 L N -1.125 120.089 121.223 -0.015 0.000 2.093 33 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 33 L C 2.452 179.282 176.870 -0.066 0.000 1.085 33 L CA 2.121 56.941 54.840 -0.032 0.000 0.755 33 L CB -2.375 39.670 42.059 -0.023 0.000 0.904 33 L HN 0.012 nan 8.230 nan 0.000 0.435 34 L N -1.119 120.067 121.223 -0.062 0.000 2.093 34 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 34 L C 2.344 179.144 176.870 -0.117 0.000 1.085 34 L CA 1.521 56.299 54.840 -0.104 0.000 0.755 34 L CB -0.482 41.533 42.059 -0.072 0.000 0.904 34 L HN 0.433 nan 8.230 nan 0.000 0.435 35 L N -0.503 120.682 121.223 -0.064 0.000 2.046 35 L HA -0.268 4.071 4.340 -0.001 0.000 0.208 35 L C 2.656 179.489 176.870 -0.060 0.000 1.077 35 L CA 1.787 56.601 54.840 -0.043 0.000 0.747 35 L CB -0.315 41.749 42.059 0.008 0.000 0.896 35 L HN 0.374 nan 8.230 nan 0.000 0.432 36 K N -0.214 120.153 120.400 -0.055 0.000 2.032 36 K HA -0.264 4.055 4.320 -0.001 0.000 0.209 36 K C 2.101 178.655 176.600 -0.076 0.000 1.048 36 K CA 1.693 57.950 56.287 -0.049 0.000 0.927 36 K CB -0.192 32.286 32.500 -0.036 0.000 0.712 36 K HN 0.160 nan 8.250 nan 0.000 0.441 37 L N 1.186 122.324 121.223 -0.142 0.000 2.017 37 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 37 L C 1.873 178.617 176.870 -0.209 0.000 1.073 37 L CA 1.630 56.319 54.840 -0.252 0.000 0.745 37 L CB -1.116 40.667 42.059 -0.459 0.000 0.894 37 L HN 0.193 nan 8.230 nan 0.000 0.432 38 L N 0.594 121.690 121.223 -0.212 0.000 2.042 38 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 38 L C 3.033 179.792 176.870 -0.186 0.000 1.076 38 L CA 2.256 56.953 54.840 -0.239 0.000 0.749 38 L CB -1.586 40.268 42.059 -0.341 0.000 0.893 38 L HN 0.580 nan 8.230 nan 0.000 0.432 39 K N -1.056 119.278 120.400 -0.110 0.000 2.147 39 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 39 K C 2.147 178.734 176.600 -0.022 0.000 1.049 39 K CA 1.217 57.467 56.287 -0.062 0.000 0.936 39 K CB -1.675 30.807 32.500 -0.029 0.000 0.722 39 K HN 0.627 nan 8.250 nan 0.000 0.446 40 S N 0.544 116.248 115.700 0.008 0.000 2.469 40 S HA -0.038 4.432 4.470 -0.001 0.000 0.238 40 S C 1.152 175.798 174.600 0.077 0.000 0.998 40 S CA 0.449 58.685 58.200 0.059 0.000 0.957 40 S CB -1.083 62.191 63.200 0.124 0.000 0.764 40 S HN 0.720 nan 8.310 nan 0.000 0.514 46 D N 0.298 120.594 120.400 -0.173 0.000 2.324 46 D HA 0.064 4.703 4.640 -0.001 0.000 0.212 46 D C -0.232 176.030 176.300 -0.064 0.000 0.984 46 D CA 1.067 55.037 54.000 -0.050 0.000 0.885 46 D CB 0.667 41.446 40.800 -0.035 0.000 0.996 46 D HN 0.489 nan 8.370 nan 0.000 0.505 47 T N 0.361 114.756 114.554 -0.265 0.000 2.841 47 T HA 0.514 4.864 4.350 -0.001 0.000 0.283 47 T C -0.905 173.581 174.700 -0.358 0.000 1.000 47 T CA -0.510 61.496 62.100 -0.157 0.000 0.977 47 T CB 1.634 70.456 68.868 -0.077 0.000 0.979 47 T HN -0.146 nan 8.240 nan 0.000 0.446 48 Y N 0.328 120.649 120.300 0.035 0.000 2.609 48 Y HA 0.566 5.115 4.550 -0.001 0.000 0.342 48 Y C 0.897 176.822 175.900 0.043 0.000 1.058 48 Y CA -1.225 56.910 58.100 0.057 0.000 1.055 48 Y CB 1.479 39.992 38.460 0.089 0.000 1.292 48 Y HN 0.709 nan 8.280 nan 0.000 0.476 49 T N -1.835 112.854 114.554 0.226 0.000 2.882 49 T HA 0.200 4.549 4.350 -0.001 0.000 0.287 49 T C 0.922 175.700 174.700 0.130 0.000 1.014 49 T CA -0.677 61.503 62.100 0.134 0.000 1.049 49 T CB 0.958 69.878 68.868 0.087 0.000 1.001 49 T HN 0.784 nan 8.240 nan 0.000 0.525 50 M N 1.108 120.750 119.600 0.069 0.000 2.213 50 M HA 0.033 4.513 4.480 -0.001 0.000 0.263 50 M C 2.207 178.544 176.300 0.062 0.000 1.062 50 M CA 1.752 57.077 55.300 0.041 0.000 1.105 50 M CB -0.789 31.815 32.600 0.006 0.000 1.385 50 M HN 0.832 nan 8.290 nan 0.000 0.417 51 K N -0.200 120.238 120.400 0.063 0.000 2.063 51 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 51 K C 1.828 178.457 176.600 0.049 0.000 1.048 51 K CA 1.990 58.308 56.287 0.052 0.000 0.928 51 K CB -0.146 32.373 32.500 0.033 0.000 0.713 51 K HN 0.534 nan 8.250 nan 0.000 0.442 52 E N -0.143 120.099 120.200 0.070 0.000 2.051 52 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 52 E C 1.999 178.662 176.600 0.104 0.000 0.991 52 E CA 1.469 57.913 56.400 0.073 0.000 0.799 52 E CB 0.012 29.897 29.700 0.309 0.000 0.748 52 E HN 0.090 nan 8.360 nan 0.000 0.449 53 V N 1.606 121.579 119.914 0.099 0.000 2.287 53 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 53 V C 2.355 178.463 176.094 0.022 0.000 1.053 53 V CA 1.578 63.892 62.300 0.022 0.000 1.027 53 V CB -0.471 31.319 31.823 -0.055 0.000 0.646 53 V HN 0.273 nan 8.190 nan 0.000 0.447 54 L N -1.319 119.909 121.223 0.008 0.000 2.083 54 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 54 L C 2.358 179.208 176.870 -0.034 0.000 1.083 54 L CA 1.865 56.685 54.840 -0.033 0.000 0.752 54 L CB -0.613 41.418 42.059 -0.046 0.000 0.899 54 L HN 0.378 nan 8.230 nan 0.000 0.433 55 F N -0.130 119.727 119.950 -0.154 0.000 2.075 55 F HA -0.282 4.244 4.527 -0.001 0.000 0.297 55 F C 2.341 178.032 175.800 -0.182 0.000 1.113 55 F CA 1.577 59.446 58.000 -0.218 0.000 1.218 55 F CB -0.386 38.397 39.000 -0.362 0.000 0.984 55 F HN -0.066 nan 8.300 nan 0.000 0.472 56 Y N 0.424 120.725 120.300 0.001 0.000 2.200 56 Y HA -0.168 4.381 4.550 -0.001 0.000 0.290 56 Y C 2.392 178.205 175.900 -0.144 0.000 1.137 56 Y CA 1.444 59.494 58.100 -0.082 0.000 1.163 56 Y CB -1.035 37.414 38.460 -0.018 0.000 0.988 56 Y HN 0.075 nan 8.280 nan 0.000 0.518 57 L N -0.957 120.271 121.223 0.008 0.000 2.042 57 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 57 L C 2.673 179.523 176.870 -0.033 0.000 1.076 57 L CA 1.435 56.255 54.840 -0.033 0.000 0.749 57 L CB -1.116 40.914 42.059 -0.049 0.000 0.893 57 L HN 0.335 nan 8.230 nan 0.000 0.432 58 G N -0.841 107.871 108.800 -0.146 0.000 2.418 58 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.217 58 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.217 58 G C 1.492 176.260 174.900 -0.220 0.000 1.158 58 G CA 0.872 45.851 45.100 -0.202 0.000 0.771 58 G HN 0.327 nan 8.290 nan 0.000 0.545 59 Q N -0.628 118.966 119.800 -0.342 0.000 2.084 59 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 59 Q C 2.153 178.118 176.000 -0.058 0.000 0.978 59 Q CA 1.588 57.236 55.803 -0.257 0.000 0.844 59 Q CB -0.574 27.972 28.738 -0.320 0.000 0.898 59 Q HN 0.578 nan 8.270 nan 0.000 0.426 60 Y N 0.182 120.415 120.300 -0.112 0.000 2.128 60 Y HA -0.234 4.315 4.550 -0.001 0.000 0.284 60 Y C 1.786 177.647 175.900 -0.065 0.000 1.154 60 Y CA 2.065 60.123 58.100 -0.070 0.000 1.149 60 Y CB -0.217 38.201 38.460 -0.071 0.000 0.976 60 Y HN 0.176 nan 8.280 nan 0.000 0.505 61 I N -0.629 119.990 120.570 0.083 0.000 2.163 61 I HA -0.380 3.790 4.170 -0.001 0.000 0.243 61 I C 2.233 178.324 176.117 -0.044 0.000 1.085 61 I CA 1.343 62.651 61.300 0.013 0.000 1.347 61 I CB -0.344 37.670 38.000 0.022 0.000 1.044 61 I HN 0.326 nan 8.210 nan 0.000 0.408 62 M N 0.083 119.652 119.600 -0.051 0.000 2.156 62 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 62 M C 2.678 178.946 176.300 -0.053 0.000 1.067 62 M CA 2.256 57.541 55.300 -0.025 0.000 1.131 62 M CB -1.740 30.841 32.600 -0.032 0.000 1.368 62 M HN 0.421 nan 8.290 nan 0.000 0.416 63 T N -1.286 113.212 114.554 -0.093 0.000 2.746 63 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 63 T C 1.678 176.295 174.700 -0.138 0.000 1.039 63 T CA 1.118 63.157 62.100 -0.101 0.000 1.142 63 T CB -0.335 68.470 68.868 -0.105 0.000 0.866 63 T HN 0.372 nan 8.240 nan 0.000 0.444 64 K N 0.748 121.014 120.400 -0.223 0.000 2.444 64 K HA 0.223 4.542 4.320 -0.001 0.000 0.193 64 K C 0.162 176.689 176.600 -0.122 0.000 1.024 64 K CA -0.225 55.925 56.287 -0.228 0.000 1.077 64 K CB 0.067 32.315 32.500 -0.420 0.000 0.833 64 K HN 0.320 nan 8.250 nan 0.000 0.517 65 R N 0.668 121.124 120.500 -0.073 0.000 3.333 65 R HA -0.175 4.165 4.340 -0.001 0.000 0.256 65 R C 0.440 176.745 176.300 0.008 0.000 1.010 65 R CA 0.144 56.233 56.100 -0.020 0.000 0.680 65 R CB -2.254 28.027 30.300 -0.031 0.000 1.102 65 R HN 0.262 nan 8.270 nan 0.000 0.440 66 L N -0.887 120.353 121.223 0.029 0.000 2.509 66 L HA 0.093 4.433 4.340 -0.001 0.000 0.222 66 L C 1.125 178.093 176.870 0.162 0.000 1.123 66 L CA 0.393 55.278 54.840 0.076 0.000 0.856 66 L CB -0.146 41.941 42.059 0.047 0.000 0.985 66 L HN 0.235 nan 8.230 nan 0.000 0.456 73 H N 0.046 119.100 119.070 -0.028 0.000 2.677 73 H HA -0.167 4.389 4.556 -0.001 0.000 0.321 73 H C -0.636 174.748 175.328 0.093 0.000 1.171 73 H CA 0.924 57.015 56.048 0.073 0.000 1.139 73 H CB -1.366 28.488 29.762 0.153 0.000 1.515 73 H HN 0.326 nan 8.280 nan 0.000 0.423 74 I N 0.585 121.153 120.570 -0.004 0.000 2.441 74 I HA 0.300 4.470 4.170 -0.001 0.000 0.295 74 I C 0.284 176.204 176.117 -0.328 0.000 0.994 74 I CA -1.094 60.054 61.300 -0.253 0.000 1.144 74 I CB 1.841 39.540 38.000 -0.502 0.000 1.314 74 I HN -0.043 nan 8.210 nan 0.000 0.445 75 V N 6.763 126.337 119.914 -0.567 0.000 2.432 75 V HA 0.188 4.308 4.120 -0.001 0.000 0.275 75 V C -0.830 174.880 176.094 -0.639 0.000 1.043 75 V CA -0.343 61.620 62.300 -0.560 0.000 0.925 75 V CB 0.774 32.024 31.823 -0.955 0.000 0.985 75 V HN 0.386 nan 8.190 nan 0.000 0.466 76 Y N 3.801 124.020 120.300 -0.135 0.000 2.369 76 Y HA 0.385 4.934 4.550 -0.001 0.000 0.337 76 Y C 0.859 176.746 175.900 -0.022 0.000 0.961 76 Y CA -0.819 57.242 58.100 -0.066 0.000 1.186 76 Y CB 1.161 39.593 38.460 -0.047 0.000 1.139 76 Y HN 0.789 nan 8.280 nan 0.000 0.494 77 C N -1.461 117.918 119.300 0.132 0.000 2.969 77 C HA 0.247 4.707 4.460 -0.001 0.000 0.260 77 C C 1.705 176.766 174.990 0.119 0.000 1.618 77 C CA -0.092 59.001 59.018 0.124 0.000 1.774 77 C CB -1.388 26.437 27.740 0.141 0.000 3.063 77 C HN 0.831 nan 8.230 nan 0.000 0.506 78 S N 0.817 116.591 115.700 0.123 0.000 2.423 78 S HA -0.117 4.352 4.470 -0.001 0.000 0.231 78 S C 0.947 175.591 174.600 0.073 0.000 1.014 78 S CA 1.689 59.950 58.200 0.102 0.000 0.965 78 S CB -0.433 62.828 63.200 0.102 0.000 0.785 78 S HN 0.608 nan 8.310 nan 0.000 0.495 79 N N 1.271 120.008 118.700 0.062 0.000 2.599 79 N HA 0.386 5.125 4.740 -0.001 0.000 0.309 79 N C -1.733 173.805 175.510 0.047 0.000 1.743 79 N CA -0.370 52.708 53.050 0.045 0.000 0.918 79 N CB 0.470 38.976 38.487 0.031 0.000 1.339 79 N HN 0.490 nan 8.380 nan 0.000 0.493 80 D N -1.026 119.410 120.400 0.059 0.000 2.645 80 D HA 0.173 4.812 4.640 -0.001 0.000 0.228 80 D C 0.970 177.305 176.300 0.059 0.000 1.148 80 D CA -0.694 53.351 54.000 0.074 0.000 0.860 80 D CB 1.479 42.341 40.800 0.104 0.000 1.548 80 D HN -0.085 nan 8.370 nan 0.000 0.460 81 L N 3.042 124.302 121.223 0.063 0.000 2.089 81 L HA -0.069 4.270 4.340 -0.001 0.000 0.213 81 L C 1.671 178.496 176.870 -0.075 0.000 1.079 81 L CA 1.728 56.567 54.840 -0.001 0.000 0.758 81 L CB -0.756 41.294 42.059 -0.014 0.000 0.891 81 L HN 0.689 nan 8.230 nan 0.000 0.433 82 L N -0.227 120.939 121.223 -0.095 0.000 2.042 82 L HA -0.053 4.286 4.340 -0.001 0.000 0.210 82 L C 2.359 179.102 176.870 -0.211 0.000 1.076 82 L CA 2.144 56.816 54.840 -0.280 0.000 0.749 82 L CB -1.453 40.481 42.059 -0.208 0.000 0.893 82 L HN 0.322 nan 8.230 nan 0.000 0.432 83 G N -1.240 107.548 108.800 -0.021 0.000 2.418 83 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 83 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 83 G C 1.274 176.217 174.900 0.072 0.000 1.158 83 G CA 0.829 45.971 45.100 0.070 0.000 0.771 83 G HN 0.431 nan 8.290 nan 0.000 0.545 84 D N 0.440 120.862 120.400 0.036 0.000 2.104 84 D HA -0.083 4.556 4.640 -0.001 0.000 0.194 84 D C 2.531 178.862 176.300 0.051 0.000 0.994 84 D CA 0.586 54.609 54.000 0.039 0.000 0.830 84 D CB -0.299 40.512 40.800 0.019 0.000 0.959 84 D HN 0.226 nan 8.370 nan 0.000 0.452 85 L N -0.299 120.938 121.223 0.025 0.000 2.046 85 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 85 L C 2.137 179.165 176.870 0.264 0.000 1.077 85 L CA 1.074 55.961 54.840 0.079 0.000 0.747 85 L CB -0.206 41.842 42.059 -0.019 0.000 0.896 85 L HN -0.029 nan 8.230 nan 0.000 0.432 86 F N -0.481 119.452 119.950 -0.029 0.000 2.569 86 F HA 0.267 4.794 4.527 0.000 0.000 0.295 86 F C 1.985 177.772 175.800 -0.022 0.000 1.115 86 F CA 0.435 58.402 58.000 -0.054 0.000 1.450 86 F CB -0.895 38.052 39.000 -0.088 0.000 1.107 86 F HN 0.170 nan 8.300 nan 0.000 0.563 87 G N 0.875 109.791 108.800 0.192 0.000 2.160 87 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.251 87 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.251 87 G C -0.020 174.951 174.900 0.118 0.000 1.008 87 G CA 0.392 45.561 45.100 0.116 0.000 0.724 87 G HN 0.639 nan 8.290 nan 0.000 0.514 88 V N -3.924 116.094 119.914 0.172 0.000 3.007 88 V HA 0.908 5.027 4.120 -0.001 0.000 0.311 88 V C -1.363 174.845 176.094 0.191 0.000 1.120 88 V CA -1.308 61.096 62.300 0.172 0.000 0.980 88 V CB 2.130 34.073 31.823 0.201 0.000 1.033 88 V HN -0.033 nan 8.190 nan 0.000 0.429 89 P HA 0.138 nan 4.420 nan 0.000 0.230 89 P C 0.382 177.773 177.300 0.151 0.000 1.168 89 P CA 1.083 64.270 63.100 0.146 0.000 0.793 89 P CB 0.433 32.205 31.700 0.121 0.000 0.851 90 S N -0.605 115.181 115.700 0.144 0.000 2.587 90 S HA 0.701 5.170 4.470 -0.001 0.000 0.269 90 S C -1.198 173.488 174.600 0.142 0.000 1.154 90 S CA -0.859 57.339 58.200 -0.003 0.000 0.824 90 S CB 1.187 64.274 63.200 -0.189 0.000 1.118 90 S HN 0.115 nan 8.310 nan 0.000 0.462 91 F N -1.497 118.417 119.950 -0.061 0.000 2.693 91 F HA 0.821 5.347 4.527 -0.001 0.000 0.309 91 F C -0.569 175.217 175.800 -0.023 0.000 1.129 91 F CA -0.856 57.136 58.000 -0.014 0.000 0.948 91 F CB 1.226 40.255 39.000 0.048 0.000 1.315 91 F HN 0.726 nan 8.300 nan 0.000 0.447 92 S N 0.991 116.802 115.700 0.184 0.000 2.523 92 S HA 0.387 4.856 4.470 -0.001 0.000 0.275 92 S C 0.957 175.719 174.600 0.270 0.000 1.281 92 S CA -0.146 58.132 58.200 0.131 0.000 1.050 92 S CB 1.201 64.471 63.200 0.116 0.000 0.937 92 S HN 1.482 nan 8.310 nan 0.000 0.492 93 V N 3.259 123.294 119.914 0.201 0.000 3.078 93 V HA 0.028 4.147 4.120 -0.001 0.000 0.265 93 V C 1.842 178.082 176.094 0.242 0.000 1.122 93 V CA 1.184 63.621 62.300 0.229 0.000 1.141 93 V CB -1.083 30.786 31.823 0.077 0.000 0.735 93 V HN 0.676 nan 8.190 nan 0.000 0.498 94 K N -0.295 120.196 120.400 0.152 0.000 2.365 94 K HA 0.165 4.484 4.320 -0.001 0.000 0.197 94 K C 0.981 177.592 176.600 0.018 0.000 1.042 94 K CA 0.667 56.966 56.287 0.020 0.000 0.987 94 K CB -0.443 32.044 32.500 -0.022 0.000 0.779 94 K HN 0.829 nan 8.250 nan 0.000 0.484 95 E N 0.769 121.052 120.200 0.139 0.000 1.979 95 E HA 0.113 4.463 4.350 -0.001 0.000 0.285 95 E C 0.365 177.056 176.600 0.152 0.000 1.188 95 E CA -0.125 56.339 56.400 0.107 0.000 1.214 95 E CB -0.119 29.638 29.700 0.096 0.000 1.210 95 E HN 0.548 nan 8.360 nan 0.000 0.477 96 H N 0.808 119.865 119.070 -0.022 0.000 2.389 96 H HA -0.066 4.490 4.556 -0.001 0.000 0.299 96 H C 1.879 177.197 175.328 -0.017 0.000 1.081 96 H CA 0.692 56.690 56.048 -0.084 0.000 1.345 96 H CB 0.413 30.160 29.762 -0.024 0.000 1.393 96 H HN 0.219 nan 8.280 nan 0.000 0.520 97 R N 0.617 121.239 120.500 0.202 0.000 2.081 97 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 97 R C 2.647 179.001 176.300 0.090 0.000 1.131 97 R CA 1.265 57.479 56.100 0.190 0.000 0.960 97 R CB 0.018 30.389 30.300 0.117 0.000 0.856 97 R HN 0.017 nan 8.270 nan 0.000 0.436 98 K N 0.577 120.985 120.400 0.013 0.000 2.057 98 K HA -0.063 4.256 4.320 -0.001 0.000 0.207 98 K C 2.086 178.556 176.600 -0.218 0.000 1.049 98 K CA 1.359 57.601 56.287 -0.076 0.000 0.931 98 K CB -0.571 31.892 32.500 -0.063 0.000 0.714 98 K HN 0.261 nan 8.250 nan 0.000 0.440 99 I N -0.641 119.765 120.570 -0.273 0.000 2.226 99 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 99 I C 2.257 178.111 176.117 -0.437 0.000 1.100 99 I CA 1.615 62.609 61.300 -0.509 0.000 1.374 99 I CB -0.391 37.332 38.000 -0.462 0.000 1.057 99 I HN 0.193 nan 8.210 nan 0.000 0.413 100 Y N 1.106 121.302 120.300 -0.172 0.000 2.165 100 Y HA -0.252 4.297 4.550 -0.001 0.000 0.286 100 Y C 2.908 178.817 175.900 0.016 0.000 1.155 100 Y CA 1.717 59.768 58.100 -0.081 0.000 1.164 100 Y CB -1.297 37.201 38.460 0.064 0.000 0.978 100 Y HN 0.136 nan 8.280 nan 0.000 0.513 101 T N 0.019 114.655 114.554 0.135 0.000 2.720 101 T HA -0.242 4.108 4.350 -0.001 0.000 0.268 101 T C 2.010 176.665 174.700 -0.074 0.000 1.037 101 T CA 1.777 63.918 62.100 0.067 0.000 1.144 101 T CB -0.368 68.492 68.868 -0.014 0.000 0.864 101 T HN 0.291 nan 8.240 nan 0.000 0.444 102 M N 0.103 119.500 119.600 -0.338 0.000 2.159 102 M HA 0.020 4.500 4.480 -0.001 0.000 0.263 102 M C 2.190 178.203 176.300 -0.479 0.000 1.063 102 M CA 1.493 56.432 55.300 -0.601 0.000 1.110 102 M CB -0.531 31.260 32.600 -1.349 0.000 1.374 102 M HN 0.227 nan 8.290 nan 0.000 0.411 103 I N -1.256 119.076 120.570 -0.398 0.000 2.202 103 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 103 I C 2.135 178.221 176.117 -0.053 0.000 1.091 103 I CA 1.492 62.715 61.300 -0.129 0.000 1.368 103 I CB -0.454 37.462 38.000 -0.140 0.000 1.058 103 I HN 0.173 nan 8.210 nan 0.000 0.410 104 Y N 1.121 121.401 120.300 -0.033 0.000 2.207 104 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 104 Y C 2.563 178.455 175.900 -0.014 0.000 1.156 104 Y CA 1.224 59.318 58.100 -0.010 0.000 1.182 104 Y CB -0.152 38.298 38.460 -0.016 0.000 0.979 104 Y HN 0.044 nan 8.280 nan 0.000 0.521 105 R N -0.091 120.485 120.500 0.126 0.000 2.316 105 R HA -0.091 4.248 4.340 -0.001 0.000 0.202 105 R C 0.455 176.793 176.300 0.063 0.000 1.029 105 R CA 1.079 57.223 56.100 0.072 0.000 1.018 105 R CB -0.393 29.925 30.300 0.032 0.000 0.888 105 R HN 0.450 nan 8.270 nan 0.000 0.471 106 N N 0.107 118.845 118.700 0.064 0.000 2.238 106 N HA 0.110 4.849 4.740 -0.001 0.000 0.222 106 N C -0.921 174.612 175.510 0.039 0.000 1.133 106 N CA -0.143 52.939 53.050 0.053 0.000 0.854 106 N CB 0.593 39.121 38.487 0.070 0.000 1.041 106 N HN 0.002 nan 8.380 nan 0.000 0.510 107 L N -4.396 116.859 121.223 0.053 0.000 2.630 107 L HA 0.749 5.088 4.340 -0.001 0.000 0.258 107 L C -1.088 175.832 176.870 0.082 0.000 1.072 107 L CA -1.298 53.574 54.840 0.054 0.000 0.885 107 L CB 0.926 43.001 42.059 0.027 0.000 1.502 107 L HN -0.369 nan 8.230 nan 0.000 0.406 108 V N 0.706 120.666 119.914 0.077 0.000 2.540 108 V HA 0.609 4.728 4.120 -0.001 0.000 0.302 108 V C -0.157 175.990 176.094 0.089 0.000 1.035 108 V CA -0.772 61.577 62.300 0.081 0.000 0.873 108 V CB 1.897 33.754 31.823 0.057 0.000 0.992 108 V HN 0.642 nan 8.190 nan 0.000 0.428 109 V N 5.595 125.573 119.914 0.107 0.000 2.614 109 V HA 0.313 4.432 4.120 -0.001 0.000 0.291 109 V C 0.359 176.492 176.094 0.065 0.000 1.049 109 V CA 0.060 62.422 62.300 0.103 0.000 1.038 109 V CB 1.454 33.357 31.823 0.133 0.000 0.980 109 V HN 0.642 nan 8.190 nan 0.000 0.481 110 V N 0.000 119.948 119.914 0.056 0.000 2.409 110 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 110 V CA 0.000 62.323 62.300 0.038 0.000 1.235 110 V CB 0.000 31.843 31.823 0.033 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556