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 3eqs_1_A DATA FIRST_RESID 26 DATA SEQUENCE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR LYDEKQQHIV DATA SEQUENCE YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLVV 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.706 174.700 0.010 0.000 1.109 26 T CA 0.000 62.109 62.100 0.016 0.000 1.349 26 T CB 0.000 68.880 68.868 0.020 0.000 0.612 27 L N 3.146 124.373 121.223 0.006 0.000 2.371 27 L HA 0.743 5.152 4.340 0.116 0.000 0.272 27 L C 0.648 177.516 176.870 -0.003 0.000 1.124 27 L CA -0.710 54.133 54.840 0.005 0.000 0.816 27 L CB 0.880 42.933 42.059 -0.010 0.000 1.129 27 L HN 0.569 nan 8.230 nan 0.000 0.448 28 V N 1.114 121.033 119.914 0.008 0.000 3.046 28 V HA 0.650 4.840 4.120 0.116 0.000 0.316 28 V C -0.512 175.598 176.094 0.027 0.000 1.104 28 V CA -1.018 61.272 62.300 -0.016 0.000 1.006 28 V CB 1.930 33.704 31.823 -0.082 0.000 1.058 28 V HN 0.844 nan 8.190 nan 0.000 0.440 29 R N 2.505 123.008 120.500 0.004 0.000 2.407 29 R HA 0.524 4.933 4.340 0.116 0.000 0.298 29 R C -2.932 173.375 176.300 0.013 0.000 1.166 29 R CA -1.851 54.264 56.100 0.025 0.000 1.006 29 R CB 1.911 32.211 30.300 0.001 0.000 1.145 29 R HN 0.610 nan 8.270 nan 0.000 0.538 30 P HA -0.011 nan 4.420 nan 0.000 0.266 30 P C -0.691 176.597 177.300 -0.020 0.000 1.195 30 P CA 0.066 63.156 63.100 -0.016 0.000 0.768 30 P CB 0.685 32.371 31.700 -0.022 0.000 0.838 31 K N 4.504 124.878 120.400 -0.042 0.000 2.156 31 K HA 0.057 4.447 4.320 0.116 0.000 0.242 31 K C -1.515 175.062 176.600 -0.038 0.000 1.033 31 K CA -1.040 55.225 56.287 -0.036 0.000 0.878 31 K CB -0.609 31.866 32.500 -0.042 0.000 1.057 31 K HN 0.288 nan 8.250 nan 0.000 0.505 32 P HA -0.139 nan 4.420 nan 0.000 0.215 32 P C 1.034 178.309 177.300 -0.042 0.000 1.153 32 P CA 1.259 64.341 63.100 -0.030 0.000 0.853 32 P CB 0.159 31.846 31.700 -0.022 0.000 0.788 33 L N -1.553 119.640 121.223 -0.049 0.000 2.017 33 L HA -0.178 4.232 4.340 0.116 0.000 0.208 33 L C 2.359 179.173 176.870 -0.092 0.000 1.073 33 L CA 1.123 55.927 54.840 -0.060 0.000 0.745 33 L CB -1.023 41.003 42.059 -0.055 0.000 0.894 33 L HN 0.013 nan 8.230 nan 0.000 0.432 34 L N -0.475 120.685 121.223 -0.105 0.000 2.093 34 L HA -0.182 4.228 4.340 0.116 0.000 0.208 34 L C 2.259 179.044 176.870 -0.140 0.000 1.085 34 L CA 1.469 56.223 54.840 -0.143 0.000 0.755 34 L CB -0.465 41.505 42.059 -0.149 0.000 0.904 34 L HN 0.087 nan 8.230 nan 0.000 0.435 35 L N 0.008 121.177 121.223 -0.092 0.000 2.046 35 L HA -0.228 4.182 4.340 0.116 0.000 0.208 35 L C 2.609 179.432 176.870 -0.079 0.000 1.077 35 L CA 2.094 56.894 54.840 -0.067 0.000 0.747 35 L CB -0.797 41.253 42.059 -0.015 0.000 0.896 35 L HN 0.420 nan 8.230 nan 0.000 0.432 36 K N -0.654 119.704 120.400 -0.071 0.000 2.063 36 K HA -0.230 4.159 4.320 0.116 0.000 0.208 36 K C 2.239 178.789 176.600 -0.083 0.000 1.048 36 K CA 1.950 58.203 56.287 -0.058 0.000 0.928 36 K CB -0.364 32.112 32.500 -0.041 0.000 0.713 36 K HN 0.419 nan 8.250 nan 0.000 0.442 37 L N 0.821 121.952 121.223 -0.154 0.000 2.012 37 L HA -0.207 4.202 4.340 0.116 0.000 0.210 37 L C 2.147 178.906 176.870 -0.185 0.000 1.073 37 L CA 1.135 55.813 54.840 -0.269 0.000 0.748 37 L CB -0.275 41.508 42.059 -0.460 0.000 0.891 37 L HN 0.196 nan 8.230 nan 0.000 0.431 38 L N 0.211 121.311 121.223 -0.206 0.000 2.012 38 L HA -0.268 4.142 4.340 0.116 0.000 0.210 38 L C 2.567 179.306 176.870 -0.218 0.000 1.073 38 L CA 1.882 56.560 54.840 -0.270 0.000 0.748 38 L CB -0.681 41.131 42.059 -0.411 0.000 0.891 38 L HN 0.191 nan 8.230 nan 0.000 0.431 39 K N -0.906 119.416 120.400 -0.129 0.000 2.209 39 K HA -0.137 4.252 4.320 0.116 0.000 0.204 39 K C 2.189 178.770 176.600 -0.032 0.000 1.048 39 K CA 1.414 57.656 56.287 -0.076 0.000 0.940 39 K CB -0.250 32.227 32.500 -0.039 0.000 0.729 39 K HN 0.482 nan 8.250 nan 0.000 0.451 40 S N 0.598 116.302 115.700 0.007 0.000 2.447 40 S HA -0.072 4.467 4.470 0.116 0.000 0.233 40 S C 1.852 176.507 174.600 0.092 0.000 1.006 40 S CA 0.976 59.221 58.200 0.076 0.000 0.957 40 S CB -0.317 62.980 63.200 0.161 0.000 0.773 40 S HN 0.171 nan 8.310 nan 0.000 0.507 41 V N -2.741 117.222 119.914 0.081 0.000 3.621 41 V HA 0.704 4.894 4.120 0.116 0.000 0.285 41 V C 1.378 177.496 176.094 0.040 0.000 1.346 41 V CA 0.077 62.432 62.300 0.092 0.000 1.104 41 V CB -0.795 31.133 31.823 0.174 0.000 0.913 41 V HN 0.764 nan 8.190 nan 0.000 0.432 42 G N -0.144 108.643 108.800 -0.021 0.000 2.148 42 G HA2 0.002 4.032 3.960 0.116 0.000 0.203 42 G HA3 0.002 4.032 3.960 0.116 0.000 0.203 42 G C 0.327 175.170 174.900 -0.095 0.000 0.993 42 G CA 0.030 45.114 45.100 -0.027 0.000 0.661 42 G HN 1.561 nan 8.290 nan 0.000 0.518 43 A N -0.157 122.494 122.820 -0.281 0.000 2.477 43 A HA 0.622 5.012 4.320 0.116 0.000 0.246 43 A C 0.960 178.488 177.584 -0.093 0.000 1.078 43 A CA 0.831 52.636 52.037 -0.387 0.000 0.770 43 A CB 0.314 18.761 19.000 -0.921 0.000 1.011 43 A HN 0.463 nan 8.150 nan 0.000 0.494 44 Q N 0.592 120.386 119.800 -0.011 0.000 2.155 44 Q HA 0.135 4.545 4.340 0.116 0.000 0.220 44 Q C -0.466 175.515 176.000 -0.032 0.000 0.819 44 Q CA 0.239 56.036 55.803 -0.010 0.000 1.032 44 Q CB 0.478 29.213 28.738 -0.005 0.000 1.151 44 Q HN 0.729 nan 8.270 nan 0.000 0.487 45 K N 0.344 120.713 120.400 -0.052 0.000 2.395 45 K HA 0.158 4.548 4.320 0.116 0.000 0.245 45 K C -0.218 176.273 176.600 -0.181 0.000 1.017 45 K CA -0.432 55.724 56.287 -0.217 0.000 0.852 45 K CB 1.217 33.433 32.500 -0.475 0.000 1.311 45 K HN -0.078 nan 8.250 nan 0.000 0.452 46 D N -0.967 119.323 120.400 -0.184 0.000 2.369 46 D HA -0.036 4.674 4.640 0.116 0.000 0.211 46 D C 0.085 176.327 176.300 -0.097 0.000 1.077 46 D CA 0.144 54.108 54.000 -0.059 0.000 0.842 46 D CB 0.266 41.050 40.800 -0.027 0.000 0.947 46 D HN 0.492 nan 8.370 nan 0.000 0.509 47 T N -2.876 111.471 114.554 -0.344 0.000 2.900 47 T HA 0.670 5.090 4.350 0.116 0.000 0.295 47 T C -1.168 173.181 174.700 -0.585 0.000 1.044 47 T CA -0.752 61.196 62.100 -0.254 0.000 0.995 47 T CB 1.851 70.641 68.868 -0.130 0.000 1.072 47 T HN 0.003 nan 8.240 nan 0.000 0.473 48 Y N -0.288 120.021 120.300 0.014 0.000 2.597 48 Y HA 0.572 5.195 4.550 0.121 0.000 0.340 48 Y C 0.800 176.709 175.900 0.015 0.000 1.097 48 Y CA -1.087 57.041 58.100 0.048 0.000 1.037 48 Y CB 1.892 40.403 38.460 0.084 0.000 1.305 48 Y HN 1.042 nan 8.280 nan 0.000 0.463 49 T N -2.012 112.653 114.554 0.185 0.000 2.788 49 T HA 0.154 4.574 4.350 0.116 0.000 0.287 49 T C 1.007 175.746 174.700 0.064 0.000 1.007 49 T CA -0.539 61.618 62.100 0.095 0.000 1.005 49 T CB 0.746 69.659 68.868 0.074 0.000 1.012 49 T HN 0.743 nan 8.240 nan 0.000 0.530 50 M N 0.629 120.219 119.600 -0.016 0.000 2.117 50 M HA 0.028 4.577 4.480 0.116 0.000 0.262 50 M C 2.314 178.543 176.300 -0.119 0.000 1.065 50 M CA 1.768 57.005 55.300 -0.104 0.000 1.114 50 M CB -0.829 31.699 32.600 -0.119 0.000 1.361 50 M HN 0.872 nan 8.290 nan 0.000 0.408 51 K N -0.335 120.022 120.400 -0.072 0.000 2.063 51 K HA -0.217 4.173 4.320 0.116 0.000 0.208 51 K C 1.810 178.367 176.600 -0.071 0.000 1.048 51 K CA 1.896 58.107 56.287 -0.127 0.000 0.928 51 K CB -0.166 32.311 32.500 -0.038 0.000 0.713 51 K HN 0.468 nan 8.250 nan 0.000 0.442 52 E N -0.016 120.229 120.200 0.074 0.000 2.051 52 E HA -0.167 4.252 4.350 0.116 0.000 0.192 52 E C 2.007 178.603 176.600 -0.007 0.000 0.991 52 E CA 1.444 57.900 56.400 0.094 0.000 0.799 52 E CB 0.035 29.896 29.700 0.267 0.000 0.748 52 E HN 0.109 nan 8.360 nan 0.000 0.449 53 V N 1.514 121.424 119.914 -0.007 0.000 2.287 53 V HA -0.284 3.906 4.120 0.116 0.000 0.248 53 V C 2.346 178.384 176.094 -0.093 0.000 1.053 53 V CA 1.577 63.825 62.300 -0.088 0.000 1.027 53 V CB -0.459 31.268 31.823 -0.160 0.000 0.646 53 V HN 0.273 nan 8.190 nan 0.000 0.447 54 L N -1.620 119.498 121.223 -0.174 0.000 2.046 54 L HA -0.181 4.229 4.340 0.116 0.000 0.208 54 L C 2.425 179.210 176.870 -0.143 0.000 1.077 54 L CA 1.631 56.345 54.840 -0.210 0.000 0.747 54 L CB -0.618 41.240 42.059 -0.335 0.000 0.896 54 L HN 0.228 nan 8.230 nan 0.000 0.432 55 F N -0.760 119.089 119.950 -0.168 0.000 2.095 55 F HA -0.264 4.246 4.527 -0.029 0.000 0.298 55 F C 2.438 178.144 175.800 -0.156 0.000 1.104 55 F CA 1.480 59.355 58.000 -0.208 0.000 1.232 55 F CB -0.921 37.868 39.000 -0.351 0.000 0.987 55 F HN -0.033 nan 8.300 nan 0.000 0.475 56 Y N -0.835 119.552 120.300 0.145 0.000 2.181 56 Y HA -0.185 4.464 4.550 0.166 0.000 0.288 56 Y C 2.304 178.250 175.900 0.076 0.000 1.146 56 Y CA 0.822 58.960 58.100 0.064 0.000 1.164 56 Y CB -1.174 37.248 38.460 -0.062 0.000 0.982 56 Y HN 0.005 nan 8.280 nan 0.000 0.515 57 L N 0.088 121.422 121.223 0.185 0.000 2.042 57 L HA -0.090 4.319 4.340 0.116 0.000 0.210 57 L C 2.383 179.392 176.870 0.232 0.000 1.076 57 L CA 2.185 57.121 54.840 0.160 0.000 0.749 57 L CB -1.253 40.846 42.059 0.066 0.000 0.893 57 L HN 0.212 nan 8.230 nan 0.000 0.432 58 G N -1.625 107.281 108.800 0.176 0.000 2.418 58 G HA2 -0.265 3.765 3.960 0.116 0.000 0.217 58 G HA3 -0.265 3.765 3.960 0.116 0.000 0.217 58 G C 1.451 176.467 174.900 0.194 0.000 1.158 58 G CA 0.680 45.882 45.100 0.169 0.000 0.771 58 G HN 0.534 nan 8.290 nan 0.000 0.545 59 Q N -0.998 118.930 119.800 0.213 0.000 2.084 59 Q HA -0.160 4.250 4.340 0.116 0.000 0.202 59 Q C 2.209 178.337 176.000 0.214 0.000 0.978 59 Q CA 1.431 57.354 55.803 0.201 0.000 0.844 59 Q CB -0.305 28.571 28.738 0.229 0.000 0.898 59 Q HN 0.670 nan 8.270 nan 0.000 0.426 60 Y N 1.060 121.442 120.300 0.136 0.000 2.145 60 Y HA -0.225 4.384 4.550 0.098 0.000 0.286 60 Y C 1.915 177.890 175.900 0.125 0.000 1.145 60 Y CA 1.494 59.663 58.100 0.115 0.000 1.148 60 Y CB -0.113 38.409 38.460 0.103 0.000 0.981 60 Y HN 0.000 nan 8.280 nan 0.000 0.507 61 I N -0.090 120.654 120.570 0.290 0.000 2.264 61 I HA -0.380 3.860 4.170 0.116 0.000 0.248 61 I C 2.339 178.563 176.117 0.178 0.000 1.111 61 I CA 1.695 63.126 61.300 0.219 0.000 1.382 61 I CB -0.345 37.831 38.000 0.292 0.000 1.060 61 I HN 0.347 nan 8.210 nan 0.000 0.418 62 M N -0.592 119.127 119.600 0.198 0.000 2.254 62 M HA -0.130 4.420 4.480 0.116 0.000 0.265 62 M C 2.243 178.613 176.300 0.117 0.000 1.066 62 M CA 1.554 57.004 55.300 0.250 0.000 1.123 62 M CB -0.593 32.111 32.600 0.173 0.000 1.388 62 M HN 0.195 nan 8.290 nan 0.000 0.425 63 T N 0.613 115.179 114.554 0.020 0.000 2.812 63 T HA -0.056 4.364 4.350 0.116 0.000 0.264 63 T C 1.700 176.329 174.700 -0.117 0.000 1.042 63 T CA 1.047 63.119 62.100 -0.047 0.000 1.140 63 T CB -0.051 68.775 68.868 -0.069 0.000 0.870 63 T HN 0.353 nan 8.240 nan 0.000 0.445 64 K N 0.588 120.858 120.400 -0.218 0.000 2.487 64 K HA 0.184 4.574 4.320 0.116 0.000 0.192 64 K C 0.110 176.614 176.600 -0.160 0.000 1.027 64 K CA -0.001 56.148 56.287 -0.230 0.000 1.054 64 K CB 0.216 32.478 32.500 -0.397 0.000 0.824 64 K HN 0.223 nan 8.250 nan 0.000 0.510 65 R N 0.369 120.779 120.500 -0.151 0.000 3.422 65 R HA -0.162 4.248 4.340 0.116 0.000 0.267 65 R C 0.471 176.591 176.300 -0.300 0.000 1.074 65 R CA 0.131 56.052 56.100 -0.299 0.000 0.718 65 R CB -2.479 27.667 30.300 -0.257 0.000 1.157 65 R HN 0.203 nan 8.270 nan 0.000 0.440 66 L N -0.032 121.100 121.223 -0.152 0.000 2.558 66 L HA 0.064 4.474 4.340 0.116 0.000 0.225 66 L C 0.989 177.817 176.870 -0.070 0.000 1.128 66 L CA 0.068 54.866 54.840 -0.070 0.000 0.868 66 L CB -0.244 41.827 42.059 0.021 0.000 1.006 66 L HN 0.283 nan 8.230 nan 0.000 0.454 67 Y N -1.728 118.533 120.300 -0.065 0.000 2.335 67 Y HA 0.490 5.112 4.550 0.120 0.000 0.323 67 Y C -0.021 175.826 175.900 -0.088 0.000 1.224 67 Y CA -2.236 55.805 58.100 -0.098 0.000 1.241 67 Y CB 0.200 38.614 38.460 -0.077 0.000 1.235 67 Y HN -0.124 nan 8.280 nan 0.000 0.492 68 D N 2.130 122.541 120.400 0.018 0.000 2.383 68 D HA 0.027 4.737 4.640 0.116 0.000 0.252 68 D C 0.658 177.001 176.300 0.071 0.000 1.166 68 D CA 0.027 54.003 54.000 -0.041 0.000 0.879 68 D CB 0.938 41.693 40.800 -0.076 0.000 1.164 68 D HN 0.669 nan 8.370 nan 0.000 0.462 69 E N 3.275 123.466 120.200 -0.015 0.000 2.204 69 E HA -0.151 4.269 4.350 0.116 0.000 0.194 69 E C 1.265 177.910 176.600 0.075 0.000 0.989 69 E CA 0.866 57.310 56.400 0.074 0.000 0.824 69 E CB 0.143 29.842 29.700 -0.001 0.000 0.756 69 E HN 0.582 nan 8.360 nan 0.000 0.477 70 K N 0.443 120.858 120.400 0.024 0.000 2.021 70 K HA 0.002 4.392 4.320 0.116 0.000 0.205 70 K C 0.875 177.492 176.600 0.028 0.000 1.047 70 K CA 0.718 57.017 56.287 0.019 0.000 0.943 70 K CB 0.219 32.718 32.500 -0.002 0.000 0.725 70 K HN 0.013 nan 8.250 nan 0.000 0.439 71 Q N 1.002 120.802 119.800 0.000 0.000 2.456 71 Q HA 0.150 4.560 4.340 0.116 0.000 0.252 71 Q C -0.434 175.515 176.000 -0.085 0.000 1.042 71 Q CA -0.143 55.656 55.803 -0.007 0.000 0.766 71 Q CB 1.788 30.507 28.738 -0.032 0.000 1.196 71 Q HN 0.197 nan 8.270 nan 0.000 0.504 72 Q N 0.400 120.216 119.800 0.028 0.000 2.415 72 Q HA -0.084 4.326 4.340 0.116 0.000 0.206 72 Q C 0.800 176.792 176.000 -0.013 0.000 0.946 72 Q CA 0.529 56.350 55.803 0.029 0.000 0.951 72 Q CB 0.081 28.800 28.738 -0.032 0.000 1.026 72 Q HN 0.704 nan 8.270 nan 0.000 0.510 73 H N -2.060 117.013 119.070 0.005 0.000 2.551 73 H HA 0.206 4.830 4.556 0.113 0.000 0.266 73 H C 0.417 175.727 175.328 -0.030 0.000 0.964 73 H CA -0.180 55.869 56.048 0.001 0.000 1.180 73 H CB 0.067 29.842 29.762 0.022 0.000 1.408 73 H HN 0.034 nan 8.280 nan 0.000 0.563 74 I N 2.314 122.571 120.570 -0.522 0.000 2.396 74 I HA 0.166 4.406 4.170 0.116 0.000 0.289 74 I C -0.637 175.324 176.117 -0.260 0.000 1.056 74 I CA -0.676 60.393 61.300 -0.384 0.000 1.365 74 I CB 1.431 39.209 38.000 -0.370 0.000 1.407 74 I HN 0.046 nan 8.210 nan 0.000 0.509 75 V N 7.316 126.972 119.914 -0.431 0.000 2.495 75 V HA 0.265 4.455 4.120 0.116 0.000 0.298 75 V C -0.915 174.957 176.094 -0.369 0.000 1.031 75 V CA -0.775 61.236 62.300 -0.482 0.000 0.871 75 V CB 1.722 32.934 31.823 -1.018 0.000 0.988 75 V HN 0.460 nan 8.190 nan 0.000 0.432 76 Y N 4.936 125.081 120.300 -0.259 0.000 2.334 76 Y HA 0.475 5.094 4.550 0.115 0.000 0.336 76 Y C 0.765 176.612 175.900 -0.089 0.000 0.960 76 Y CA -0.671 57.333 58.100 -0.160 0.000 1.164 76 Y CB 1.406 39.796 38.460 -0.116 0.000 1.155 76 Y HN 0.796 nan 8.280 nan 0.000 0.478 77 C N 1.277 120.296 119.300 -0.469 0.000 3.525 77 C HA 0.386 4.916 4.460 0.116 0.000 0.289 77 C C 0.723 175.567 174.990 -0.243 0.000 1.496 77 C CA -0.480 58.422 59.018 -0.193 0.000 1.804 77 C CB -1.205 26.533 27.740 -0.003 0.000 2.708 77 C HN 0.745 nan 8.230 nan 0.000 0.642 78 S N 2.672 118.020 115.700 -0.586 0.000 2.552 78 S HA 0.218 4.757 4.470 0.116 0.000 0.289 78 S C 0.840 175.400 174.600 -0.066 0.000 1.304 78 S CA 0.624 58.640 58.200 -0.306 0.000 1.063 78 S CB -0.133 62.866 63.200 -0.335 0.000 0.848 78 S HN 0.769 nan 8.310 nan 0.000 0.499 79 N N 1.245 119.939 118.700 -0.008 0.000 2.909 79 N HA -0.186 4.624 4.740 0.116 0.000 0.242 79 N C -0.678 174.862 175.510 0.050 0.000 0.975 79 N CA 1.531 54.601 53.050 0.034 0.000 0.921 79 N CB -1.626 36.896 38.487 0.057 0.000 1.112 79 N HN 0.792 nan 8.380 nan 0.000 0.581 80 D N -0.245 120.188 120.400 0.055 0.000 2.228 80 D HA 0.436 5.145 4.640 0.116 0.000 0.247 80 D C 1.438 177.804 176.300 0.110 0.000 0.995 80 D CA -0.632 53.430 54.000 0.103 0.000 0.903 80 D CB 1.183 42.067 40.800 0.141 0.000 1.205 80 D HN 0.039 nan 8.370 nan 0.000 0.459 81 L N 2.833 124.135 121.223 0.131 0.000 2.089 81 L HA -0.152 4.258 4.340 0.116 0.000 0.213 81 L C 1.802 178.712 176.870 0.067 0.000 1.079 81 L CA 1.295 56.182 54.840 0.080 0.000 0.758 81 L CB -0.238 41.858 42.059 0.062 0.000 0.891 81 L HN 0.571 nan 8.230 nan 0.000 0.433 82 L N 0.039 121.343 121.223 0.136 0.000 2.046 82 L HA -0.060 4.350 4.340 0.116 0.000 0.208 82 L C 2.335 179.353 176.870 0.247 0.000 1.077 82 L CA 2.107 57.056 54.840 0.182 0.000 0.747 82 L CB -1.253 41.002 42.059 0.326 0.000 0.896 82 L HN 0.247 nan 8.230 nan 0.000 0.432 83 G N -1.131 107.770 108.800 0.168 0.000 2.422 83 G HA2 -0.265 3.765 3.960 0.116 0.000 0.218 83 G HA3 -0.265 3.765 3.960 0.116 0.000 0.218 83 G C 1.228 176.199 174.900 0.119 0.000 1.146 83 G CA 0.866 46.039 45.100 0.122 0.000 0.769 83 G HN 0.438 nan 8.290 nan 0.000 0.547 84 D N 0.453 120.903 120.400 0.083 0.000 2.117 84 D HA -0.078 4.631 4.640 0.116 0.000 0.197 84 D C 2.506 178.832 176.300 0.043 0.000 0.987 84 D CA 0.412 54.444 54.000 0.053 0.000 0.829 84 D CB -0.266 40.553 40.800 0.031 0.000 0.961 84 D HN 0.125 nan 8.370 nan 0.000 0.460 85 L N -0.216 121.029 121.223 0.037 0.000 2.012 85 L HA -0.121 4.289 4.340 0.116 0.000 0.210 85 L C 2.291 179.123 176.870 -0.064 0.000 1.073 85 L CA 1.320 56.138 54.840 -0.038 0.000 0.748 85 L CB -1.242 40.764 42.059 -0.088 0.000 0.891 85 L HN 0.014 nan 8.230 nan 0.000 0.431 86 F N -0.192 119.726 119.950 -0.054 0.000 2.259 86 F HA 0.123 4.715 4.527 0.108 0.000 0.298 86 F C 1.966 177.745 175.800 -0.035 0.000 1.088 86 F CA 1.119 59.079 58.000 -0.067 0.000 1.358 86 F CB -0.353 38.603 39.000 -0.073 0.000 1.040 86 F HN 0.288 nan 8.300 nan 0.000 0.505 87 G N 0.635 109.533 108.800 0.164 0.000 2.160 87 G HA2 -0.186 3.844 3.960 0.116 0.000 0.251 87 G HA3 -0.186 3.844 3.960 0.116 0.000 0.251 87 G C -0.131 174.832 174.900 0.106 0.000 1.008 87 G CA 0.309 45.470 45.100 0.101 0.000 0.724 87 G HN 0.749 nan 8.290 nan 0.000 0.514 88 V N -4.050 115.942 119.914 0.130 0.000 3.007 88 V HA 0.903 5.093 4.120 0.116 0.000 0.311 88 V C -1.516 174.576 176.094 -0.004 0.000 1.120 88 V CA -1.320 61.025 62.300 0.074 0.000 0.980 88 V CB 2.149 34.033 31.823 0.102 0.000 1.033 88 V HN -0.034 nan 8.190 nan 0.000 0.429 89 P HA 0.147 nan 4.420 nan 0.000 0.240 89 P C 0.311 177.370 177.300 -0.400 0.000 1.190 89 P CA 0.967 63.919 63.100 -0.248 0.000 0.781 89 P CB 0.394 31.993 31.700 -0.167 0.000 0.931 90 S N -0.518 115.087 115.700 -0.158 0.000 2.595 90 S HA 0.685 5.225 4.470 0.116 0.000 0.270 90 S C -1.124 173.488 174.600 0.020 0.000 1.145 90 S CA -0.884 57.230 58.200 -0.142 0.000 0.825 90 S CB 1.056 64.244 63.200 -0.020 0.000 1.107 90 S HN 0.132 nan 8.310 nan 0.000 0.461 91 F N -1.665 118.187 119.950 -0.163 0.000 2.741 91 F HA 0.841 5.432 4.527 0.106 0.000 0.311 91 F C -0.748 175.036 175.800 -0.028 0.000 1.149 91 F CA -0.782 57.144 58.000 -0.122 0.000 0.930 91 F CB 1.090 39.929 39.000 -0.269 0.000 1.312 91 F HN 0.769 nan 8.300 nan 0.000 0.450 92 S N 0.558 116.384 115.700 0.210 0.000 2.541 92 S HA 0.494 5.034 4.470 0.116 0.000 0.283 92 S C 0.574 175.411 174.600 0.395 0.000 1.196 92 S CA -0.453 57.880 58.200 0.221 0.000 1.062 92 S CB 1.603 64.988 63.200 0.309 0.000 1.009 92 S HN 0.719 nan 8.310 nan 0.000 0.502 93 V N 5.740 125.846 119.914 0.320 0.000 2.688 93 V HA -0.140 4.050 4.120 0.116 0.000 0.256 93 V C 2.164 178.494 176.094 0.394 0.000 1.084 93 V CA 1.724 64.257 62.300 0.387 0.000 1.103 93 V CB -0.719 31.263 31.823 0.264 0.000 0.688 93 V HN 0.826 nan 8.190 nan 0.000 0.480 94 K N 0.210 120.767 120.400 0.261 0.000 2.442 94 K HA -0.070 4.320 4.320 0.116 0.000 0.198 94 K C 0.713 177.349 176.600 0.060 0.000 1.042 94 K CA 0.534 56.875 56.287 0.090 0.000 0.958 94 K CB -0.066 32.403 32.500 -0.053 0.000 0.766 94 K HN 0.583 nan 8.250 nan 0.000 0.474 95 E N 1.151 121.495 120.200 0.240 0.000 1.972 95 E HA 0.016 4.436 4.350 0.116 0.000 0.292 95 E C 0.176 176.965 176.600 0.315 0.000 1.193 95 E CA -0.108 56.418 56.400 0.210 0.000 1.228 95 E CB 0.031 29.868 29.700 0.228 0.000 1.167 95 E HN 0.390 nan 8.360 nan 0.000 0.479 96 H N 0.846 119.989 119.070 0.122 0.000 2.389 96 H HA -0.112 4.518 4.556 0.123 0.000 0.299 96 H C 2.337 177.752 175.328 0.145 0.000 1.081 96 H CA 0.719 56.858 56.048 0.151 0.000 1.345 96 H CB 0.320 30.120 29.762 0.064 0.000 1.393 96 H HN 0.235 nan 8.280 nan 0.000 0.520 97 R N 1.774 122.386 120.500 0.187 0.000 2.083 97 R HA -0.158 4.252 4.340 0.116 0.000 0.237 97 R C 2.334 178.718 176.300 0.141 0.000 1.137 97 R CA 1.756 57.919 56.100 0.105 0.000 0.951 97 R CB -0.040 30.285 30.300 0.042 0.000 0.851 97 R HN 0.158 nan 8.270 nan 0.000 0.434 98 K N 0.317 120.808 120.400 0.152 0.000 2.063 98 K HA -0.145 4.245 4.320 0.116 0.000 0.208 98 K C 2.031 178.724 176.600 0.155 0.000 1.048 98 K CA 1.842 58.221 56.287 0.153 0.000 0.928 98 K CB -0.112 32.496 32.500 0.180 0.000 0.713 98 K HN 0.241 nan 8.250 nan 0.000 0.442 99 I N -0.104 120.585 120.570 0.199 0.000 2.202 99 I HA -0.267 3.973 4.170 0.116 0.000 0.242 99 I C 1.970 178.093 176.117 0.010 0.000 1.091 99 I CA 1.145 62.510 61.300 0.107 0.000 1.368 99 I CB -0.341 37.760 38.000 0.168 0.000 1.058 99 I HN 0.155 nan 8.210 nan 0.000 0.410 100 Y N 1.245 121.548 120.300 0.006 0.000 2.165 100 Y HA -0.261 4.362 4.550 0.122 0.000 0.286 100 Y C 2.898 178.856 175.900 0.096 0.000 1.155 100 Y CA 1.916 60.054 58.100 0.062 0.000 1.164 100 Y CB -0.981 37.539 38.460 0.099 0.000 0.978 100 Y HN 0.130 nan 8.280 nan 0.000 0.513 101 T N 0.260 114.910 114.554 0.160 0.000 2.746 101 T HA -0.268 4.152 4.350 0.116 0.000 0.267 101 T C 2.060 176.737 174.700 -0.039 0.000 1.039 101 T CA 1.562 63.696 62.100 0.058 0.000 1.142 101 T CB -0.408 68.467 68.868 0.013 0.000 0.866 101 T HN 0.359 nan 8.240 nan 0.000 0.444 102 M N 0.665 120.133 119.600 -0.221 0.000 2.108 102 M HA -0.107 4.443 4.480 0.116 0.000 0.261 102 M C 2.038 178.122 176.300 -0.359 0.000 1.066 102 M CA 1.772 56.794 55.300 -0.463 0.000 1.107 102 M CB -0.404 31.445 32.600 -1.251 0.000 1.356 102 M HN 0.254 nan 8.290 nan 0.000 0.406 103 I N -0.727 119.661 120.570 -0.303 0.000 2.142 103 I HA -0.332 3.908 4.170 0.116 0.000 0.240 103 I C 2.114 178.133 176.117 -0.163 0.000 1.078 103 I CA 1.580 62.723 61.300 -0.262 0.000 1.343 103 I CB -0.827 36.984 38.000 -0.315 0.000 1.046 103 I HN 0.239 nan 8.210 nan 0.000 0.405 104 Y N 0.990 121.204 120.300 -0.143 0.000 2.207 104 Y HA -0.193 4.428 4.550 0.119 0.000 0.287 104 Y C 2.695 178.543 175.900 -0.086 0.000 1.156 104 Y CA 1.369 59.418 58.100 -0.085 0.000 1.182 104 Y CB -0.393 38.043 38.460 -0.039 0.000 0.979 104 Y HN 0.019 nan 8.280 nan 0.000 0.521 105 R N -0.112 120.413 120.500 0.042 0.000 2.193 105 R HA -0.106 4.304 4.340 0.116 0.000 0.229 105 R C 0.676 176.948 176.300 -0.047 0.000 1.110 105 R CA 1.093 57.186 56.100 -0.012 0.000 0.988 105 R CB -0.163 30.104 30.300 -0.055 0.000 0.871 105 R HN 0.356 nan 8.270 nan 0.000 0.458 106 N N 0.252 118.900 118.700 -0.087 0.000 2.273 106 N HA 0.141 4.951 4.740 0.116 0.000 0.231 106 N C -0.643 174.810 175.510 -0.096 0.000 1.134 106 N CA 0.171 53.160 53.050 -0.102 0.000 0.856 106 N CB 0.800 39.199 38.487 -0.147 0.000 1.068 106 N HN 0.079 nan 8.380 nan 0.000 0.510 107 L N 0.598 121.773 121.223 -0.080 0.000 2.334 107 L HA 0.481 4.891 4.340 0.116 0.000 0.273 107 L C 0.122 176.969 176.870 -0.038 0.000 1.013 107 L CA -1.018 53.775 54.840 -0.078 0.000 0.816 107 L CB 2.424 44.401 42.059 -0.136 0.000 1.278 107 L HN -0.284 nan 8.230 nan 0.000 0.431 108 V N 3.634 123.530 119.914 -0.029 0.000 2.338 108 V HA 0.157 4.347 4.120 0.116 0.000 0.255 108 V C 0.475 176.565 176.094 -0.007 0.000 1.082 108 V CA -0.224 62.068 62.300 -0.013 0.000 0.951 108 V CB 0.770 32.586 31.823 -0.011 0.000 1.102 108 V HN 0.433 nan 8.190 nan 0.000 0.489 109 V N 0.000 119.918 119.914 0.007 0.000 2.409 109 V HA 0.000 4.190 4.120 0.116 0.000 0.244 109 V CA 0.000 62.312 62.300 0.020 0.000 1.235 109 V CB 0.000 31.857 31.823 0.057 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556