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 3dwl_1_G DATA FIRST_RESID 32 DATA SEQUENCE VQAAVSQLIP QARSAIQTGN ALQGLKTLLS YVPYGNDVQE VRTQYLNAFV DATA SEQUENCE DVLSNIRAAD IPAFVKECST EEIDNIVNFI YRGLANXXXX NSSVLLNWHE DATA SEQUENCE KVVEISGIGC IVRVLNSR 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 32 V HA 0.000 nan 4.120 nan 0.000 0.244 32 V C 0.000 176.099 176.094 0.008 0.000 1.182 32 V CA 0.000 62.304 62.300 0.007 0.000 1.235 32 V CB 0.000 31.828 31.823 0.009 0.000 1.184 33 Q N -0.787 119.019 119.800 0.009 0.000 2.478 33 Q HA 0.340 4.680 4.340 0.000 0.000 0.286 33 Q C 0.845 176.853 176.000 0.013 0.000 1.299 33 Q CA 1.720 57.529 55.803 0.011 0.000 0.826 33 Q CB -2.931 25.813 28.738 0.011 0.000 1.199 33 Q HN 2.903 nan 8.270 nan 0.000 0.451 34 A N -0.829 121.999 122.820 0.014 0.000 3.232 34 A HA 0.818 5.138 4.320 0.000 0.000 0.312 34 A C 1.392 178.989 177.584 0.022 0.000 1.185 34 A CA 0.918 52.967 52.037 0.019 0.000 1.011 34 A CB -0.219 18.793 19.000 0.020 0.000 1.096 34 A HN 1.968 nan 8.150 nan 0.000 0.543 35 A N -0.046 122.786 122.820 0.020 0.000 2.238 35 A HA 0.367 4.687 4.320 0.000 0.000 0.208 35 A C 1.820 179.422 177.584 0.030 0.000 1.177 35 A CA 1.004 53.051 52.037 0.017 0.000 0.804 35 A CB -0.663 18.339 19.000 0.003 0.000 0.823 35 A HN 1.306 nan 8.150 nan 0.000 0.482 36 V N -1.243 118.699 119.914 0.046 0.000 2.867 36 V HA -0.040 4.080 4.120 0.000 0.000 0.260 36 V C 2.502 178.654 176.094 0.097 0.000 1.099 36 V CA 2.695 65.046 62.300 0.084 0.000 1.122 36 V CB -1.169 30.697 31.823 0.072 0.000 0.708 36 V HN 0.582 nan 8.190 nan 0.000 0.490 37 S N -0.475 115.261 115.700 0.061 0.000 2.515 37 S HA 0.164 4.634 4.470 0.000 0.000 0.231 37 S C 1.968 176.587 174.600 0.032 0.000 0.987 37 S CA 1.581 59.809 58.200 0.047 0.000 0.936 37 S CB -0.283 62.937 63.200 0.033 0.000 0.766 37 S HN 1.023 nan 8.310 nan 0.000 0.528 38 Q N -0.650 119.168 119.800 0.029 0.000 2.384 38 Q HA 0.651 4.991 4.340 0.000 0.000 0.207 38 Q C 2.191 178.203 176.000 0.020 0.000 0.904 38 Q CA 0.885 56.698 55.803 0.017 0.000 0.933 38 Q CB -1.264 27.478 28.738 0.007 0.000 1.077 38 Q HN 1.109 nan 8.270 nan 0.000 0.522 39 L N -0.743 120.506 121.223 0.043 0.000 2.375 39 L HA 0.475 4.815 4.340 0.000 0.000 0.215 39 L C 2.902 179.790 176.870 0.031 0.000 1.108 39 L CA 1.642 56.514 54.840 0.053 0.000 0.830 39 L CB -1.478 40.648 42.059 0.111 0.000 0.959 39 L HN 0.778 nan 8.230 nan 0.000 0.457 40 I N -0.832 119.751 120.570 0.022 0.000 2.286 40 I HA -0.026 4.144 4.170 0.000 0.000 0.245 40 I C 0.960 177.057 176.117 -0.034 0.000 1.104 40 I CA 1.907 63.190 61.300 -0.029 0.000 1.397 40 I CB -2.053 35.932 38.000 -0.024 0.000 1.072 40 I HN 0.446 nan 8.210 nan 0.000 0.417 41 P HA -0.200 nan 4.420 nan 0.000 0.216 41 P C 1.675 178.963 177.300 -0.020 0.000 1.150 41 P CA 1.458 64.548 63.100 -0.018 0.000 0.837 41 P CB -0.184 31.510 31.700 -0.009 0.000 0.786 42 Q N -0.651 119.140 119.800 -0.015 0.000 2.061 42 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 42 Q C 2.249 178.234 176.000 -0.024 0.000 0.984 42 Q CA 1.838 57.632 55.803 -0.014 0.000 0.846 42 Q CB -0.775 27.960 28.738 -0.005 0.000 0.902 42 Q HN 0.199 nan 8.270 nan 0.000 0.421 43 A N 1.259 124.056 122.820 -0.037 0.000 1.898 43 A HA -0.190 4.130 4.320 0.000 0.000 0.216 43 A C 2.382 179.931 177.584 -0.059 0.000 1.181 43 A CA 1.897 53.900 52.037 -0.056 0.000 0.620 43 A CB -0.934 18.011 19.000 -0.091 0.000 0.819 43 A HN 0.403 nan 8.150 nan 0.000 0.442 44 R N 0.393 120.859 120.500 -0.057 0.000 2.091 44 R HA -0.153 4.187 4.340 0.000 0.000 0.238 44 R C 2.558 178.835 176.300 -0.038 0.000 1.136 44 R CA 2.561 58.630 56.100 -0.051 0.000 0.959 44 R CB -1.922 28.352 30.300 -0.045 0.000 0.856 44 R HN 1.005 nan 8.270 nan 0.000 0.437 45 S N -0.155 115.528 115.700 -0.029 0.000 2.387 45 S HA 0.163 4.633 4.470 0.000 0.000 0.226 45 S C 2.469 177.056 174.600 -0.021 0.000 1.026 45 S CA 0.993 59.181 58.200 -0.021 0.000 0.972 45 S CB -0.351 62.840 63.200 -0.016 0.000 0.814 45 S HN 0.868 nan 8.310 nan 0.000 0.477 46 A N 1.249 124.055 122.820 -0.023 0.000 2.178 46 A HA 0.172 4.492 4.320 0.000 0.000 0.218 46 A C 2.020 179.590 177.584 -0.023 0.000 1.157 46 A CA 0.989 53.015 52.037 -0.019 0.000 0.689 46 A CB -0.766 18.223 19.000 -0.019 0.000 0.787 46 A HN 0.633 nan 8.150 nan 0.000 0.465 47 I N -1.293 119.259 120.570 -0.031 0.000 2.296 47 I HA -0.155 4.015 4.170 0.000 0.000 0.242 47 I C 3.251 179.355 176.117 -0.022 0.000 1.087 47 I CA 1.102 62.383 61.300 -0.031 0.000 1.393 47 I CB -0.715 37.258 38.000 -0.044 0.000 1.093 47 I HN 0.464 nan 8.210 nan 0.000 0.421 48 Q N 0.936 120.723 119.800 -0.021 0.000 2.112 48 Q HA -0.278 4.062 4.340 0.000 0.000 0.206 48 Q C 2.229 178.222 176.000 -0.012 0.000 0.987 48 Q CA 2.781 58.574 55.803 -0.016 0.000 0.858 48 Q CB -1.918 26.811 28.738 -0.016 0.000 0.905 48 Q HN 0.725 nan 8.270 nan 0.000 0.420 49 T N -4.510 110.038 114.554 -0.011 0.000 2.701 49 T HA 0.319 4.669 4.350 0.000 0.000 0.263 49 T C 1.826 176.522 174.700 -0.006 0.000 1.040 49 T CA 2.244 64.339 62.100 -0.007 0.000 1.147 49 T CB -0.028 68.837 68.868 -0.006 0.000 0.865 49 T HN 1.416 nan 8.240 nan 0.000 0.426 50 G N 1.152 109.949 108.800 -0.006 0.000 4.332 50 G HA2 0.064 4.024 3.960 0.000 0.000 0.198 50 G HA3 0.064 4.024 3.960 0.000 0.000 0.198 50 G C 0.524 175.424 174.900 0.000 0.000 1.460 50 G CA 0.163 45.261 45.100 -0.003 0.000 0.900 50 G HN 0.897 nan 8.290 nan 0.000 0.325 51 N N 1.556 120.257 118.700 0.002 0.000 2.605 51 N HA 0.640 5.380 4.740 0.000 0.000 0.282 51 N C 1.438 176.951 175.510 0.005 0.000 1.206 51 N CA 1.168 54.222 53.050 0.007 0.000 1.074 51 N CB 0.175 38.667 38.487 0.008 0.000 1.434 51 N HN 1.307 nan 8.380 nan 0.000 0.506 52 A N 1.125 123.948 122.820 0.005 0.000 1.929 52 A HA 0.218 4.538 4.320 0.000 0.000 0.216 52 A C 2.878 180.463 177.584 0.001 0.000 1.176 52 A CA 1.906 53.940 52.037 -0.006 0.000 0.628 52 A CB -0.658 18.337 19.000 -0.008 0.000 0.816 52 A HN 1.424 nan 8.150 nan 0.000 0.444 53 L N -1.203 120.038 121.223 0.030 0.000 2.081 53 L HA -0.233 4.107 4.340 0.000 0.000 0.212 53 L C 2.501 179.394 176.870 0.037 0.000 1.080 53 L CA 2.736 57.608 54.840 0.052 0.000 0.754 53 L CB -1.819 40.288 42.059 0.079 0.000 0.893 53 L HN 0.533 nan 8.230 nan 0.000 0.433 54 Q N 0.109 119.925 119.800 0.026 0.000 2.152 54 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 54 Q C 2.439 178.449 176.000 0.015 0.000 0.985 54 Q CA 1.776 57.593 55.803 0.023 0.000 0.863 54 Q CB -0.772 27.976 28.738 0.015 0.000 0.904 54 Q HN 0.814 nan 8.270 nan 0.000 0.422 55 G N 0.514 109.312 108.800 -0.002 0.000 2.403 55 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 55 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 55 G C 1.489 176.378 174.900 -0.019 0.000 1.154 55 G CA 0.536 45.626 45.100 -0.018 0.000 0.784 55 G HN 0.302 nan 8.290 nan 0.000 0.538 56 L N 1.459 122.670 121.223 -0.020 0.000 2.027 56 L HA 0.112 4.452 4.340 0.000 0.000 0.206 56 L C 3.188 180.091 176.870 0.055 0.000 1.074 56 L CA 2.822 57.657 54.840 -0.007 0.000 0.745 56 L CB -0.789 41.246 42.059 -0.040 0.000 0.898 56 L HN 0.263 nan 8.230 nan 0.000 0.433 57 K N -1.417 119.019 120.400 0.060 0.000 2.211 57 K HA -0.138 4.182 4.320 0.000 0.000 0.204 57 K C 1.871 178.517 176.600 0.077 0.000 1.047 57 K CA 2.094 58.427 56.287 0.076 0.000 0.935 57 K CB -1.820 30.720 32.500 0.066 0.000 0.728 57 K HN 0.637 nan 8.250 nan 0.000 0.452 58 T N 1.229 115.818 114.554 0.059 0.000 2.684 58 T HA -0.025 4.325 4.350 0.000 0.000 0.253 58 T C 1.960 176.715 174.700 0.091 0.000 1.057 58 T CA 1.441 63.578 62.100 0.060 0.000 1.162 58 T CB -0.338 68.549 68.868 0.032 0.000 0.868 58 T HN 0.501 nan 8.240 nan 0.000 0.409 59 L N 0.501 121.768 121.223 0.073 0.000 2.362 59 L HA 0.247 4.587 4.340 0.000 0.000 0.219 59 L C 1.751 178.761 176.870 0.234 0.000 1.134 59 L CA 1.214 56.127 54.840 0.122 0.000 0.807 59 L CB -1.535 40.490 42.059 -0.056 0.000 0.927 59 L HN 0.136 nan 8.230 nan 0.000 0.447 60 L N 0.926 122.261 121.223 0.188 0.000 2.762 60 L HA 0.103 4.443 4.340 0.000 0.000 0.250 60 L C 0.411 177.397 176.870 0.193 0.000 1.160 60 L CA 0.022 54.990 54.840 0.213 0.000 0.951 60 L CB -0.553 41.616 42.059 0.184 0.000 1.148 60 L HN 0.595 nan 8.230 nan 0.000 0.424 61 S N -2.682 113.149 115.700 0.219 0.000 2.532 61 S HA 0.443 4.913 4.470 0.000 0.000 0.299 61 S C -0.553 174.259 174.600 0.354 0.000 1.105 61 S CA -0.589 57.769 58.200 0.263 0.000 1.018 61 S CB 1.242 64.616 63.200 0.291 0.000 1.021 61 S HN 0.215 nan 8.310 nan 0.000 0.483 62 Y N 0.194 120.521 120.300 0.046 0.000 2.994 62 Y HA -0.179 4.371 4.550 0.000 0.000 0.168 62 Y C 0.452 176.331 175.900 -0.034 0.000 1.648 62 Y CA 0.399 58.506 58.100 0.011 0.000 0.924 62 Y CB -2.309 36.160 38.460 0.015 0.000 1.415 62 Y HN 0.957 nan 8.280 nan 0.000 0.391 63 V N -0.477 119.432 119.914 -0.009 0.000 2.785 63 V HA 0.800 4.920 4.120 0.000 0.000 0.300 63 V C -1.754 174.230 176.094 -0.184 0.000 1.062 63 V CA -2.284 59.889 62.300 -0.213 0.000 1.029 63 V CB 1.377 33.164 31.823 -0.060 0.000 1.024 63 V HN 0.221 nan 8.190 nan 0.000 0.477 64 P HA 0.305 nan 4.420 nan 0.000 0.275 64 P C -0.080 177.169 177.300 -0.085 0.000 1.276 64 P CA 0.592 63.608 63.100 -0.140 0.000 0.782 64 P CB -0.343 31.270 31.700 -0.145 0.000 0.851 65 Y N 1.319 121.577 120.300 -0.069 0.000 2.550 65 Y HA 0.369 4.919 4.550 0.000 0.000 0.343 65 Y C 1.473 177.342 175.900 -0.052 0.000 1.245 65 Y CA -1.059 57.001 58.100 -0.068 0.000 1.462 65 Y CB -0.472 37.952 38.460 -0.060 0.000 1.340 65 Y HN 0.687 nan 8.280 nan 0.000 0.604 66 G N 2.581 111.346 108.800 -0.058 0.000 2.257 66 G HA2 0.303 4.263 3.960 0.000 0.000 0.235 66 G HA3 0.303 4.263 3.960 0.000 0.000 0.235 66 G C 0.088 174.971 174.900 -0.028 0.000 1.225 66 G CA 0.686 45.760 45.100 -0.043 0.000 0.878 66 G HN 1.053 nan 8.290 nan 0.000 0.505 67 N N 0.053 118.743 118.700 -0.017 0.000 3.550 67 N HA 0.213 4.953 4.740 0.000 0.000 0.345 67 N C 0.718 176.224 175.510 -0.006 0.000 1.647 67 N CA 0.072 53.115 53.050 -0.011 0.000 0.737 67 N CB 1.231 39.714 38.487 -0.006 0.000 2.178 67 N HN 0.380 nan 8.380 nan 0.000 0.638 68 D N -0.978 119.421 120.400 -0.002 0.000 2.431 68 D HA 0.043 4.683 4.640 0.000 0.000 0.235 68 D C 0.723 177.027 176.300 0.006 0.000 0.980 68 D CA 0.440 54.441 54.000 0.001 0.000 0.912 68 D CB -0.574 40.226 40.800 0.001 0.000 1.056 68 D HN 0.212 nan 8.370 nan 0.000 0.494 69 V N -0.622 119.296 119.914 0.007 0.000 2.324 69 V HA 0.504 4.624 4.120 0.000 0.000 0.244 69 V C 1.433 177.538 176.094 0.018 0.000 1.144 69 V CA 0.297 62.604 62.300 0.012 0.000 1.158 69 V CB -0.983 30.847 31.823 0.011 0.000 1.254 69 V HN 0.267 nan 8.190 nan 0.000 0.492 70 Q N 2.471 122.284 119.800 0.022 0.000 2.311 70 Q HA 0.021 4.361 4.340 0.000 0.000 0.203 70 Q C 2.093 178.117 176.000 0.041 0.000 0.954 70 Q CA 1.663 57.486 55.803 0.033 0.000 0.885 70 Q CB -0.744 28.014 28.738 0.033 0.000 0.963 70 Q HN 1.200 nan 8.270 nan 0.000 0.471 71 E N 0.241 120.461 120.200 0.033 0.000 2.209 71 E HA 0.058 4.408 4.350 0.000 0.000 0.196 71 E C 2.291 178.915 176.600 0.041 0.000 0.993 71 E CA 1.942 58.362 56.400 0.033 0.000 0.819 71 E CB -1.332 28.383 29.700 0.025 0.000 0.745 71 E HN 1.163 nan 8.360 nan 0.000 0.477 72 V N 0.640 120.578 119.914 0.040 0.000 2.407 72 V HA -0.102 4.018 4.120 0.000 0.000 0.245 72 V C 2.522 178.661 176.094 0.075 0.000 1.041 72 V CA 2.181 64.510 62.300 0.048 0.000 1.040 72 V CB -0.415 31.428 31.823 0.033 0.000 0.671 72 V HN 0.390 nan 8.190 nan 0.000 0.455 73 R N -0.122 120.422 120.500 0.072 0.000 2.115 73 R HA -0.072 4.268 4.340 0.000 0.000 0.226 73 R C 2.361 178.749 176.300 0.147 0.000 1.100 73 R CA 1.657 57.822 56.100 0.109 0.000 0.980 73 R CB -0.529 29.830 30.300 0.098 0.000 0.875 73 R HN 0.690 nan 8.270 nan 0.000 0.445 74 T N 1.036 115.651 114.554 0.101 0.000 2.674 74 T HA -0.229 4.121 4.350 0.000 0.000 0.265 74 T C 2.401 177.145 174.700 0.074 0.000 1.039 74 T CA 2.009 64.160 62.100 0.086 0.000 1.150 74 T CB -0.532 68.372 68.868 0.059 0.000 0.864 74 T HN 0.484 nan 8.240 nan 0.000 0.427 75 Q N 0.267 120.107 119.800 0.067 0.000 2.234 75 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 75 Q C 1.912 177.938 176.000 0.043 0.000 0.980 75 Q CA 2.019 57.849 55.803 0.046 0.000 0.869 75 Q CB -1.436 27.328 28.738 0.044 0.000 0.912 75 Q HN 0.843 nan 8.270 nan 0.000 0.436 76 Y N -0.098 120.176 120.300 -0.043 0.000 2.153 76 Y HA -0.034 4.516 4.550 0.000 0.000 0.289 76 Y C 2.217 178.029 175.900 -0.145 0.000 1.127 76 Y CA 1.662 59.703 58.100 -0.099 0.000 1.131 76 Y CB -0.217 38.169 38.460 -0.124 0.000 0.995 76 Y HN 0.336 nan 8.280 nan 0.000 0.505 77 L N 0.633 121.880 121.223 0.041 0.000 2.012 77 L HA -0.310 4.030 4.340 0.000 0.000 0.210 77 L C 1.978 178.837 176.870 -0.018 0.000 1.073 77 L CA 2.178 57.010 54.840 -0.014 0.000 0.748 77 L CB -0.761 41.370 42.059 0.121 0.000 0.891 77 L HN 0.229 nan 8.230 nan 0.000 0.431 78 N N 0.420 119.110 118.700 -0.016 0.000 2.091 78 N HA -0.241 4.499 4.740 0.000 0.000 0.193 78 N C 1.774 177.231 175.510 -0.088 0.000 1.021 78 N CA 1.805 54.835 53.050 -0.033 0.000 0.862 78 N CB -0.574 37.901 38.487 -0.020 0.000 1.018 78 N HN 0.617 nan 8.380 nan 0.000 0.429 79 A N 0.254 122.984 122.820 -0.150 0.000 1.872 79 A HA -0.064 4.256 4.320 0.000 0.000 0.214 79 A C 2.153 179.596 177.584 -0.234 0.000 1.187 79 A CA 0.899 52.817 52.037 -0.200 0.000 0.614 79 A CB -1.009 17.837 19.000 -0.256 0.000 0.826 79 A HN 0.314 nan 8.150 nan 0.000 0.442 80 F N 0.249 119.918 119.950 -0.468 0.000 2.091 80 F HA -0.188 4.339 4.527 0.000 0.000 0.299 80 F C 2.203 177.815 175.800 -0.314 0.000 1.103 80 F CA 2.185 59.914 58.000 -0.452 0.000 1.228 80 F CB -0.209 38.443 39.000 -0.580 0.000 0.984 80 F HN 0.081 nan 8.300 nan 0.000 0.477 81 V N 0.063 119.804 119.914 -0.289 0.000 2.548 81 V HA -0.206 3.914 4.120 0.000 0.000 0.249 81 V C 1.769 177.694 176.094 -0.282 0.000 1.055 81 V CA 2.396 64.498 62.300 -0.331 0.000 1.065 81 V CB -0.536 31.238 31.823 -0.082 0.000 0.681 81 V HN 0.311 nan 8.190 nan 0.000 0.462 82 D N -0.368 119.907 120.400 -0.208 0.000 2.144 82 D HA -0.123 4.517 4.640 0.000 0.000 0.199 82 D C 2.135 178.321 176.300 -0.190 0.000 0.984 82 D CA 1.525 55.429 54.000 -0.160 0.000 0.834 82 D CB -0.146 40.582 40.800 -0.120 0.000 0.955 82 D HN 0.384 nan 8.370 nan 0.000 0.465 83 V N 0.712 120.467 119.914 -0.265 0.000 2.261 83 V HA -0.219 3.901 4.120 0.000 0.000 0.246 83 V C 2.577 178.500 176.094 -0.286 0.000 1.047 83 V CA 1.198 63.341 62.300 -0.261 0.000 1.015 83 V CB -0.519 31.126 31.823 -0.298 0.000 0.642 83 V HN 0.250 nan 8.190 nan 0.000 0.446 84 L N -0.005 120.917 121.223 -0.500 0.000 2.187 84 L HA -0.164 4.176 4.340 0.000 0.000 0.213 84 L C 2.539 179.327 176.870 -0.136 0.000 1.100 84 L CA 1.483 56.014 54.840 -0.515 0.000 0.765 84 L CB -0.721 40.726 42.059 -1.020 0.000 0.904 84 L HN 0.321 nan 8.230 nan 0.000 0.437 85 S N 0.681 116.295 115.700 -0.142 0.000 2.419 85 S HA -0.103 4.367 4.470 0.000 0.000 0.233 85 S C 0.905 175.504 174.600 -0.002 0.000 1.016 85 S CA 1.433 59.607 58.200 -0.045 0.000 0.974 85 S CB -0.343 62.818 63.200 -0.065 0.000 0.786 85 S HN 0.643 nan 8.310 nan 0.000 0.492 86 N N 0.560 119.251 118.700 -0.016 0.000 2.541 86 N HA 0.331 5.071 4.740 0.000 0.000 0.297 86 N C -0.842 174.685 175.510 0.029 0.000 1.503 86 N CA -0.109 52.944 53.050 0.005 0.000 0.919 86 N CB -0.129 38.349 38.487 -0.014 0.000 1.305 86 N HN 0.238 nan 8.380 nan 0.000 0.501 87 I N 0.423 121.045 120.570 0.087 0.000 2.330 87 I HA 0.421 4.591 4.170 0.000 0.000 0.289 87 I C 0.850 177.033 176.117 0.109 0.000 1.001 87 I CA -1.064 60.315 61.300 0.131 0.000 1.193 87 I CB 1.065 39.232 38.000 0.277 0.000 1.345 87 I HN 0.279 nan 8.210 nan 0.000 0.461 88 R N 4.249 124.778 120.500 0.049 0.000 2.585 88 R HA 0.302 4.642 4.340 0.000 0.000 0.275 88 R C 1.193 177.476 176.300 -0.028 0.000 1.018 88 R CA 0.628 56.735 56.100 0.011 0.000 1.072 88 R CB -0.332 29.968 30.300 -0.000 0.000 0.953 88 R HN 0.903 nan 8.270 nan 0.000 0.419 89 A N 2.256 125.042 122.820 -0.056 0.000 1.948 89 A HA 0.024 4.344 4.320 0.000 0.000 0.220 89 A C 2.664 180.163 177.584 -0.141 0.000 1.177 89 A CA 2.306 54.267 52.037 -0.126 0.000 0.636 89 A CB -0.752 18.187 19.000 -0.101 0.000 0.815 89 A HN 1.736 nan 8.150 nan 0.000 0.449 90 A N -0.655 122.113 122.820 -0.087 0.000 2.070 90 A HA -0.128 4.192 4.320 0.000 0.000 0.220 90 A C 1.558 179.096 177.584 -0.077 0.000 1.159 90 A CA 1.650 53.642 52.037 -0.076 0.000 0.656 90 A CB -0.345 18.627 19.000 -0.047 0.000 0.800 90 A HN 0.484 nan 8.150 nan 0.000 0.453 91 D N -0.500 119.856 120.400 -0.073 0.000 2.348 91 D HA 0.088 4.728 4.640 0.000 0.000 0.211 91 D C 1.706 177.953 176.300 -0.087 0.000 0.998 91 D CA 0.273 54.243 54.000 -0.050 0.000 0.873 91 D CB -0.021 40.776 40.800 -0.004 0.000 0.925 91 D HN 0.535 nan 8.370 nan 0.000 0.524 92 I N 2.185 122.626 120.570 -0.214 0.000 2.142 92 I HA -0.167 4.003 4.170 0.000 0.000 0.240 92 I C -0.484 175.484 176.117 -0.248 0.000 1.078 92 I CA 1.108 62.160 61.300 -0.413 0.000 1.343 92 I CB -1.626 35.853 38.000 -0.869 0.000 1.046 92 I HN -0.021 nan 8.210 nan 0.000 0.405 93 P HA -0.167 nan 4.420 nan 0.000 0.219 93 P C 1.296 178.563 177.300 -0.056 0.000 1.146 93 P CA 1.879 64.912 63.100 -0.112 0.000 0.808 93 P CB 0.020 31.663 31.700 -0.095 0.000 0.779 94 A N -0.552 122.241 122.820 -0.045 0.000 1.930 94 A HA 0.081 4.401 4.320 0.000 0.000 0.215 94 A C 2.565 180.159 177.584 0.016 0.000 1.176 94 A CA 1.593 53.623 52.037 -0.011 0.000 0.632 94 A CB -1.823 17.172 19.000 -0.009 0.000 0.819 94 A HN 0.191 nan 8.150 nan 0.000 0.445 95 F N -0.750 119.219 119.950 0.032 0.000 2.074 95 F HA 0.015 4.542 4.527 0.000 0.000 0.293 95 F C 2.559 178.418 175.800 0.098 0.000 1.116 95 F CA 1.954 60.007 58.000 0.088 0.000 1.212 95 F CB -1.206 37.894 39.000 0.165 0.000 0.998 95 F HN 0.168 nan 8.300 nan 0.000 0.471 96 V N 1.445 121.418 119.914 0.099 0.000 2.469 96 V HA -0.174 3.946 4.120 0.000 0.000 0.251 96 V C 2.671 178.803 176.094 0.062 0.000 1.064 96 V CA 3.425 65.788 62.300 0.105 0.000 1.066 96 V CB -1.083 30.798 31.823 0.097 0.000 0.667 96 V HN 0.789 nan 8.190 nan 0.000 0.461 97 K N -0.639 119.782 120.400 0.035 0.000 2.148 97 K HA -0.134 4.186 4.320 0.000 0.000 0.204 97 K C 1.894 178.514 176.600 0.033 0.000 1.050 97 K CA 1.635 57.937 56.287 0.025 0.000 0.942 97 K CB -0.644 31.861 32.500 0.010 0.000 0.724 97 K HN 0.759 nan 8.250 nan 0.000 0.446 98 E N -0.654 119.570 120.200 0.041 0.000 2.230 98 E HA 0.050 4.400 4.350 0.000 0.000 0.192 98 E C 0.420 177.052 176.600 0.053 0.000 0.987 98 E CA -0.108 56.318 56.400 0.043 0.000 0.841 98 E CB -0.213 29.513 29.700 0.044 0.000 0.783 98 E HN 0.515 nan 8.360 nan 0.000 0.481 99 C N 1.509 120.850 119.300 0.068 0.000 2.665 99 C HA 0.067 4.527 4.460 0.000 0.000 0.416 99 C C 1.168 176.196 174.990 0.063 0.000 1.305 99 C CA -0.289 58.777 59.018 0.079 0.000 1.903 99 C CB 0.211 28.016 27.740 0.108 0.000 2.704 99 C HN 0.241 nan 8.230 nan 0.000 0.629 100 S N 1.016 116.753 115.700 0.061 0.000 2.614 100 S HA 0.138 4.608 4.470 0.000 0.000 0.265 100 S C 1.302 175.929 174.600 0.046 0.000 1.303 100 S CA -0.138 58.090 58.200 0.047 0.000 1.000 100 S CB 0.811 64.037 63.200 0.043 0.000 0.935 100 S HN 0.846 nan 8.310 nan 0.000 0.551 101 T N 2.160 116.734 114.554 0.033 0.000 2.867 101 T HA -0.076 4.274 4.350 0.000 0.000 0.268 101 T C 1.637 176.351 174.700 0.023 0.000 1.057 101 T CA 1.334 63.450 62.100 0.027 0.000 1.136 101 T CB -0.327 68.551 68.868 0.016 0.000 0.874 101 T HN 0.783 nan 8.240 nan 0.000 0.466 102 E N 1.325 121.535 120.200 0.017 0.000 2.051 102 E HA -0.190 4.160 4.350 0.000 0.000 0.192 102 E C 2.127 178.743 176.600 0.027 0.000 0.991 102 E CA 1.127 57.531 56.400 0.007 0.000 0.799 102 E CB -0.014 29.682 29.700 -0.006 0.000 0.748 102 E HN 0.592 nan 8.360 nan 0.000 0.449 103 E N 0.188 120.418 120.200 0.051 0.000 2.077 103 E HA -0.195 4.155 4.350 0.000 0.000 0.193 103 E C 2.160 178.822 176.600 0.102 0.000 0.989 103 E CA 0.955 57.407 56.400 0.086 0.000 0.800 103 E CB 0.017 29.776 29.700 0.099 0.000 0.746 103 E HN 0.315 nan 8.360 nan 0.000 0.452 104 I N 1.650 122.273 120.570 0.089 0.000 2.133 104 I HA -0.238 3.932 4.170 0.000 0.000 0.238 104 I C 2.577 178.744 176.117 0.083 0.000 1.074 104 I CA 1.913 63.273 61.300 0.100 0.000 1.342 104 I CB -1.817 36.230 38.000 0.079 0.000 1.053 104 I HN 0.199 nan 8.210 nan 0.000 0.404 105 D N 0.674 121.102 120.400 0.047 0.000 2.172 105 D HA -0.277 4.363 4.640 0.000 0.000 0.196 105 D C 1.925 178.224 176.300 -0.000 0.000 0.999 105 D CA 1.892 55.904 54.000 0.019 0.000 0.856 105 D CB -0.754 40.042 40.800 -0.007 0.000 0.934 105 D HN 0.367 nan 8.370 nan 0.000 0.453 106 N N -0.775 117.931 118.700 0.010 0.000 2.207 106 N HA 0.059 4.799 4.740 0.000 0.000 0.182 106 N C 1.766 177.302 175.510 0.042 0.000 1.020 106 N CA 0.648 53.688 53.050 -0.015 0.000 0.858 106 N CB -0.126 38.391 38.487 0.049 0.000 0.991 106 N HN 0.574 nan 8.380 nan 0.000 0.427 107 I N -0.143 120.510 120.570 0.138 0.000 2.252 107 I HA -0.193 3.977 4.170 0.000 0.000 0.245 107 I C 1.376 177.635 176.117 0.236 0.000 1.102 107 I CA 0.851 62.291 61.300 0.233 0.000 1.385 107 I CB 0.050 38.232 38.000 0.303 0.000 1.064 107 I HN -0.087 nan 8.210 nan 0.000 0.414 108 V N 1.346 121.373 119.914 0.188 0.000 2.407 108 V HA -0.283 3.837 4.120 0.000 0.000 0.248 108 V C 2.324 178.558 176.094 0.234 0.000 1.055 108 V CA 2.055 64.489 62.300 0.223 0.000 1.049 108 V CB -1.165 30.774 31.823 0.194 0.000 0.662 108 V HN 0.529 nan 8.190 nan 0.000 0.455 109 N N -0.131 118.605 118.700 0.060 0.000 2.166 109 N HA -0.159 4.581 4.740 0.000 0.000 0.186 109 N C 1.688 177.089 175.510 -0.182 0.000 1.019 109 N CA 1.620 54.610 53.050 -0.099 0.000 0.856 109 N CB -0.147 38.152 38.487 -0.313 0.000 0.993 109 N HN 0.457 nan 8.380 nan 0.000 0.426 110 F N 0.968 120.852 119.950 -0.110 0.000 2.335 110 F HA 0.179 4.706 4.527 0.000 0.000 0.296 110 F C 2.235 178.050 175.800 0.024 0.000 1.091 110 F CA 0.087 57.939 58.000 -0.246 0.000 1.399 110 F CB -0.353 38.057 39.000 -0.984 0.000 1.067 110 F HN -0.043 nan 8.300 nan 0.000 0.520 111 I N -1.261 119.505 120.570 0.326 0.000 2.163 111 I HA -0.369 3.801 4.170 0.000 0.000 0.243 111 I C 2.074 178.291 176.117 0.167 0.000 1.085 111 I CA 1.642 63.118 61.300 0.294 0.000 1.347 111 I CB -0.593 37.550 38.000 0.239 0.000 1.044 111 I HN 0.057 nan 8.210 nan 0.000 0.408 112 Y N 0.707 121.100 120.300 0.155 0.000 2.293 112 Y HA -0.230 4.320 4.550 0.000 0.000 0.291 112 Y C 2.906 178.847 175.900 0.068 0.000 1.137 112 Y CA 1.889 60.044 58.100 0.092 0.000 1.202 112 Y CB -0.649 37.850 38.460 0.065 0.000 0.990 112 Y HN 0.106 nan 8.280 nan 0.000 0.537 113 R N 0.213 120.850 120.500 0.228 0.000 2.153 113 R HA 0.080 4.420 4.340 0.000 0.000 0.218 113 R C 2.403 178.807 176.300 0.174 0.000 1.072 113 R CA 1.191 57.392 56.100 0.169 0.000 0.990 113 R CB -1.841 28.549 30.300 0.149 0.000 0.889 113 R HN 0.445 nan 8.270 nan 0.000 0.452 114 G N 0.927 109.849 108.800 0.202 0.000 2.394 114 G HA2 0.062 4.022 3.960 0.000 0.000 0.215 114 G HA3 0.062 4.022 3.960 0.000 0.000 0.215 114 G C 0.834 175.799 174.900 0.108 0.000 1.165 114 G CA 0.351 45.556 45.100 0.174 0.000 0.784 114 G HN 0.466 nan 8.290 nan 0.000 0.535 115 L N 1.110 122.385 121.223 0.086 0.000 2.565 115 L HA 0.427 4.767 4.340 0.000 0.000 0.275 115 L C 0.969 177.878 176.870 0.065 0.000 1.137 115 L CA 0.197 55.065 54.840 0.047 0.000 0.915 115 L CB 0.616 42.673 42.059 -0.004 0.000 1.232 115 L HN 0.284 nan 8.230 nan 0.000 0.473 116 A N 2.687 125.539 122.820 0.052 0.000 1.920 116 A HA 0.086 4.406 4.320 0.000 0.000 0.204 116 A C 0.089 177.695 177.584 0.037 0.000 1.850 116 A CA -0.084 51.982 52.037 0.049 0.000 1.593 116 A CB 0.145 19.181 19.000 0.060 0.000 1.470 116 A HN 0.655 nan 8.150 nan 0.000 0.377 123 S N -0.846 114.856 115.700 0.003 0.000 2.623 123 S HA 0.635 5.105 4.470 0.000 0.000 0.278 123 S C 1.219 175.830 174.600 0.018 0.000 1.148 123 S CA 0.374 58.580 58.200 0.010 0.000 1.028 123 S CB 0.672 63.878 63.200 0.009 0.000 1.145 123 S HN 0.832 nan 8.310 nan 0.000 0.523 124 S N 0.593 116.306 115.700 0.022 0.000 2.548 124 S HA 0.013 4.483 4.470 0.000 0.000 0.215 124 S C 1.731 176.362 174.600 0.053 0.000 0.976 124 S CA 0.038 58.254 58.200 0.026 0.000 0.908 124 S CB 0.098 63.309 63.200 0.018 0.000 0.781 124 S HN 0.458 nan 8.310 nan 0.000 0.519 125 V N 2.516 122.469 119.914 0.067 0.000 2.324 125 V HA -0.217 3.903 4.120 0.000 0.000 0.250 125 V C 1.856 178.083 176.094 0.222 0.000 1.060 125 V CA 1.744 64.121 62.300 0.129 0.000 1.042 125 V CB -0.507 31.385 31.823 0.116 0.000 0.650 125 V HN 0.517 nan 8.190 nan 0.000 0.450 126 L N -1.063 120.238 121.223 0.130 0.000 2.043 126 L HA -0.230 4.110 4.340 0.000 0.000 0.212 126 L C 2.440 179.416 176.870 0.176 0.000 1.075 126 L CA 1.938 56.858 54.840 0.132 0.000 0.752 126 L CB -0.562 41.532 42.059 0.059 0.000 0.891 126 L HN 0.377 nan 8.230 nan 0.000 0.432 127 L N -0.120 121.160 121.223 0.096 0.000 2.131 127 L HA -0.210 4.130 4.340 0.000 0.000 0.210 127 L C 2.139 179.080 176.870 0.118 0.000 1.092 127 L CA 1.617 56.490 54.840 0.055 0.000 0.759 127 L CB -0.621 41.439 42.059 0.002 0.000 0.903 127 L HN 0.271 nan 8.230 nan 0.000 0.435 128 N N -1.786 116.987 118.700 0.122 0.000 2.270 128 N HA -0.201 4.539 4.740 0.000 0.000 0.181 128 N C 1.635 177.178 175.510 0.056 0.000 1.016 128 N CA 1.086 54.177 53.050 0.069 0.000 0.870 128 N CB -0.211 38.290 38.487 0.024 0.000 0.979 128 N HN 0.326 nan 8.380 nan 0.000 0.431 129 W N 0.364 121.682 121.300 0.029 0.000 2.379 129 W HA -0.066 4.594 4.660 0.000 0.000 0.307 129 W C 2.641 179.192 176.519 0.054 0.000 1.200 129 W CA 1.327 58.692 57.345 0.033 0.000 1.297 129 W CB -0.758 28.719 29.460 0.029 0.000 1.140 129 W HN 0.270 nan 8.180 nan 0.000 0.507 130 H N 0.555 119.747 119.070 0.204 0.000 2.390 130 H HA -0.209 4.347 4.556 0.000 0.000 0.298 130 H C 1.962 177.321 175.328 0.052 0.000 1.106 130 H CA 2.168 58.265 56.048 0.082 0.000 1.297 130 H CB -0.260 29.475 29.762 -0.044 0.000 1.375 130 H HN 0.280 nan 8.280 nan 0.000 0.509 131 E N 0.366 120.657 120.200 0.152 0.000 2.077 131 E HA -0.183 4.167 4.350 0.000 0.000 0.193 131 E C 2.519 179.112 176.600 -0.012 0.000 0.989 131 E CA 1.753 58.196 56.400 0.071 0.000 0.800 131 E CB 0.049 29.781 29.700 0.053 0.000 0.746 131 E HN 0.553 nan 8.360 nan 0.000 0.452 132 K N 0.616 120.991 120.400 -0.043 0.000 2.021 132 K HA -0.012 4.308 4.320 0.000 0.000 0.205 132 K C 2.138 178.710 176.600 -0.047 0.000 1.047 132 K CA 1.229 57.467 56.287 -0.082 0.000 0.943 132 K CB -1.429 30.959 32.500 -0.187 0.000 0.725 132 K HN 0.223 nan 8.250 nan 0.000 0.439 133 V N -1.430 118.481 119.914 -0.004 0.000 3.383 133 V HA -0.002 4.118 4.120 0.000 0.000 0.272 133 V C 1.785 177.863 176.094 -0.026 0.000 1.181 133 V CA 1.331 63.652 62.300 0.034 0.000 1.171 133 V CB -0.341 31.570 31.823 0.147 0.000 0.800 133 V HN 0.188 nan 8.190 nan 0.000 0.515 134 V N 1.396 121.261 119.914 -0.081 0.000 2.690 134 V HA -0.011 4.109 4.120 0.000 0.000 0.240 134 V C 2.625 178.697 176.094 -0.036 0.000 1.078 134 V CA 1.445 63.693 62.300 -0.087 0.000 1.102 134 V CB 0.394 32.119 31.823 -0.163 0.000 0.800 134 V HN 0.760 nan 8.190 nan 0.000 0.479 135 E N 1.408 121.589 120.200 -0.031 0.000 2.208 135 E HA -0.186 4.164 4.350 0.000 0.000 0.193 135 E C 1.952 178.542 176.600 -0.015 0.000 0.988 135 E CA 1.906 58.296 56.400 -0.018 0.000 0.828 135 E CB -0.259 29.431 29.700 -0.017 0.000 0.763 135 E HN 0.732 nan 8.360 nan 0.000 0.478 136 I N -2.671 117.889 120.570 -0.018 0.000 4.035 136 I HA 0.247 4.417 4.170 0.000 0.000 0.321 136 I C 1.370 177.487 176.117 -0.000 0.000 1.289 136 I CA 0.042 61.336 61.300 -0.011 0.000 1.236 136 I CB 1.077 39.066 38.000 -0.019 0.000 1.076 136 I HN -0.124 nan 8.210 nan 0.000 0.418 137 S N 1.012 116.714 115.700 0.003 0.000 2.663 137 S HA 0.637 5.107 4.470 0.000 0.000 0.243 137 S C 0.635 175.240 174.600 0.009 0.000 1.009 137 S CA 0.216 58.423 58.200 0.013 0.000 0.988 137 S CB -0.358 62.859 63.200 0.028 0.000 0.896 137 S HN 0.958 nan 8.310 nan 0.000 0.502 138 G N 1.298 110.100 108.800 0.002 0.000 2.828 138 G HA2 -0.201 3.759 3.960 0.000 0.000 0.463 138 G HA3 -0.201 3.759 3.960 0.000 0.000 0.463 138 G C 0.134 175.036 174.900 0.003 0.000 1.394 138 G CA -0.349 44.754 45.100 0.004 0.000 0.862 138 G HN 0.232 nan 8.290 nan 0.000 0.540 139 I N 1.376 121.952 120.570 0.009 0.000 3.030 139 I HA 0.193 4.363 4.170 0.000 0.000 0.270 139 I C 2.909 179.037 176.117 0.019 0.000 1.211 139 I CA 1.578 62.888 61.300 0.018 0.000 1.479 139 I CB -0.666 37.349 38.000 0.024 0.000 1.105 139 I HN 0.808 nan 8.210 nan 0.000 0.447 140 G N 1.350 110.158 108.800 0.012 0.000 2.507 140 G HA2 -0.337 3.623 3.960 0.000 0.000 0.221 140 G HA3 -0.337 3.623 3.960 0.000 0.000 0.221 140 G C 1.888 176.794 174.900 0.010 0.000 1.119 140 G CA 1.362 46.467 45.100 0.008 0.000 0.751 140 G HN 0.621 nan 8.290 nan 0.000 0.574 141 C N 0.294 119.605 119.300 0.018 0.000 2.393 141 C HA -0.027 4.433 4.460 0.000 0.000 0.276 141 C C 2.691 177.703 174.990 0.037 0.000 1.215 141 C CA 0.884 59.919 59.018 0.028 0.000 1.743 141 C CB -1.389 26.373 27.740 0.037 0.000 2.044 141 C HN 0.393 nan 8.230 nan 0.000 0.464 142 I N 1.290 121.895 120.570 0.059 0.000 2.226 142 I HA -0.165 4.005 4.170 0.000 0.000 0.245 142 I C 2.864 178.972 176.117 -0.016 0.000 1.100 142 I CA 1.648 62.990 61.300 0.070 0.000 1.374 142 I CB -0.469 37.617 38.000 0.143 0.000 1.057 142 I HN 0.261 nan 8.210 nan 0.000 0.413 143 V N 0.804 120.714 119.914 -0.007 0.000 2.332 143 V HA -0.310 3.810 4.120 0.000 0.000 0.248 143 V C 2.544 178.615 176.094 -0.038 0.000 1.055 143 V CA 1.953 64.239 62.300 -0.024 0.000 1.038 143 V CB -0.760 31.056 31.823 -0.012 0.000 0.651 143 V HN 0.389 nan 8.190 nan 0.000 0.450 144 R N -0.689 119.793 120.500 -0.030 0.000 2.090 144 R HA -0.067 4.274 4.340 0.000 0.000 0.228 144 R C 2.221 178.485 176.300 -0.061 0.000 1.110 144 R CA 1.092 57.169 56.100 -0.039 0.000 0.973 144 R CB -0.402 29.881 30.300 -0.028 0.000 0.869 144 R HN 0.408 nan 8.270 nan 0.000 0.440 145 V N 1.485 121.361 119.914 -0.063 0.000 2.407 145 V HA -0.225 3.895 4.120 0.000 0.000 0.248 145 V C 2.188 178.198 176.094 -0.139 0.000 1.055 145 V CA 1.524 63.765 62.300 -0.099 0.000 1.049 145 V CB -0.362 31.413 31.823 -0.080 0.000 0.662 145 V HN 0.303 nan 8.190 nan 0.000 0.455 146 L N -0.026 121.115 121.223 -0.137 0.000 2.265 146 L HA -0.183 4.157 4.340 0.000 0.000 0.215 146 L C 2.068 178.881 176.870 -0.095 0.000 1.117 146 L CA 1.462 56.225 54.840 -0.129 0.000 0.782 146 L CB -0.448 41.548 42.059 -0.106 0.000 0.914 146 L HN 0.465 nan 8.230 nan 0.000 0.441 147 N N -1.117 117.534 118.700 -0.082 0.000 2.324 147 N HA -0.017 4.723 4.740 0.000 0.000 0.192 147 N C 0.385 175.849 175.510 -0.076 0.000 1.046 147 N CA 0.321 53.330 53.050 -0.069 0.000 0.898 147 N CB -0.135 38.318 38.487 -0.056 0.000 1.079 147 N HN -0.060 nan 8.380 nan 0.000 0.456 148 S N 2.035 117.685 115.700 -0.084 0.000 4.357 148 S HA -0.164 4.306 4.470 0.000 0.000 0.524 148 S C 0.504 175.047 174.600 -0.094 0.000 1.014 148 S CA 0.388 58.531 58.200 -0.096 0.000 1.149 148 S CB -0.390 62.735 63.200 -0.124 0.000 0.837 148 S HN 0.183 nan 8.310 nan 0.000 0.497 149 R N 0.000 120.453 120.500 -0.079 0.000 2.786 149 R HA 0.000 4.340 4.340 0.000 0.000 0.208 149 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 149 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535