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 3lbk_1_A DATA FIRST_RESID 26 DATA SEQUENCE TLVRPKPELL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR LYDEKQQHIV DATA SEQUENCE YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLVVV 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 0.000 174.747 174.700 0.078 0.000 1.109 26 T CA 0.000 62.141 62.100 0.068 0.000 1.349 26 T CB 0.000 68.913 68.868 0.074 0.000 0.612 27 L N 1.968 123.240 121.223 0.082 0.000 2.393 27 L HA 0.976 5.322 4.340 0.010 0.000 0.260 27 L C -0.406 176.528 176.870 0.107 0.000 1.002 27 L CA -1.422 53.471 54.840 0.089 0.000 0.818 27 L CB 2.389 44.486 42.059 0.063 0.000 1.369 27 L HN 0.534 nan 8.230 nan 0.000 0.412 28 V N -0.397 119.592 119.914 0.125 0.000 3.114 28 V HA 0.669 4.794 4.120 0.010 0.000 0.308 28 V C -1.095 175.086 176.094 0.146 0.000 1.168 28 V CA -0.920 61.455 62.300 0.126 0.000 1.015 28 V CB 2.085 33.972 31.823 0.105 0.000 1.050 28 V HN 0.805 nan 8.190 nan 0.000 0.433 29 R N 3.191 123.760 120.500 0.115 0.000 2.337 29 R HA 0.585 4.931 4.340 0.010 0.000 0.319 29 R C -2.763 173.583 176.300 0.077 0.000 0.954 29 R CA -2.075 54.097 56.100 0.120 0.000 0.840 29 R CB 2.132 32.482 30.300 0.083 0.000 1.164 29 R HN 0.696 nan 8.270 nan 0.000 0.472 30 P HA -0.018 nan 4.420 nan 0.000 0.268 30 P C -0.903 176.398 177.300 0.001 0.000 1.205 30 P CA 0.147 63.236 63.100 -0.017 0.000 0.771 30 P CB 0.723 32.364 31.700 -0.098 0.000 0.858 31 K N 4.090 124.486 120.400 -0.007 0.000 2.319 31 K HA 0.059 4.385 4.320 0.010 0.000 0.265 31 K C -1.435 175.154 176.600 -0.019 0.000 1.000 31 K CA -1.258 55.028 56.287 -0.003 0.000 0.943 31 K CB -0.313 32.189 32.500 0.002 0.000 0.950 31 K HN 0.277 nan 8.250 nan 0.000 0.485 32 P HA -0.221 nan 4.420 nan 0.000 0.217 32 P C 0.669 177.947 177.300 -0.037 0.000 1.151 32 P CA 1.356 64.445 63.100 -0.017 0.000 0.849 32 P CB 0.277 31.972 31.700 -0.009 0.000 0.787 33 E N -0.931 119.243 120.200 -0.043 0.000 2.072 33 E HA -0.114 4.242 4.350 0.010 0.000 0.190 33 E C 1.917 178.453 176.600 -0.106 0.000 0.982 33 E CA 0.733 57.096 56.400 -0.062 0.000 0.803 33 E CB -1.039 28.631 29.700 -0.051 0.000 0.755 33 E HN 0.184 nan 8.360 nan 0.000 0.453 34 L N 0.750 121.905 121.223 -0.113 0.000 2.093 34 L HA -0.102 4.244 4.340 0.010 0.000 0.208 34 L C 2.241 179.006 176.870 -0.175 0.000 1.085 34 L CA 1.137 55.876 54.840 -0.168 0.000 0.755 34 L CB -0.584 41.389 42.059 -0.143 0.000 0.904 34 L HN 0.099 nan 8.230 nan 0.000 0.435 35 L N -0.171 120.979 121.223 -0.122 0.000 2.042 35 L HA -0.233 4.112 4.340 0.010 0.000 0.210 35 L C 2.454 179.266 176.870 -0.098 0.000 1.076 35 L CA 1.856 56.634 54.840 -0.102 0.000 0.749 35 L CB -0.764 41.279 42.059 -0.025 0.000 0.893 35 L HN 0.283 nan 8.230 nan 0.000 0.432 36 K N -0.801 119.548 120.400 -0.085 0.000 2.026 36 K HA -0.178 4.148 4.320 0.010 0.000 0.208 36 K C 2.006 178.545 176.600 -0.103 0.000 1.048 36 K CA 1.586 57.830 56.287 -0.072 0.000 0.929 36 K CB -0.760 31.708 32.500 -0.053 0.000 0.713 36 K HN 0.311 nan 8.250 nan 0.000 0.439 37 L N 1.774 122.894 121.223 -0.172 0.000 2.046 37 L HA -0.137 4.209 4.340 0.010 0.000 0.208 37 L C 1.898 178.626 176.870 -0.236 0.000 1.077 37 L CA 1.587 56.258 54.840 -0.281 0.000 0.747 37 L CB -0.869 40.881 42.059 -0.516 0.000 0.896 37 L HN 0.120 nan 8.230 nan 0.000 0.432 38 L N -0.573 120.510 121.223 -0.233 0.000 2.083 38 L HA -0.205 4.141 4.340 0.010 0.000 0.209 38 L C 2.622 179.365 176.870 -0.212 0.000 1.083 38 L CA 1.546 56.246 54.840 -0.234 0.000 0.752 38 L CB -0.581 41.258 42.059 -0.366 0.000 0.899 38 L HN 0.319 nan 8.230 nan 0.000 0.433 39 K N 0.020 120.334 120.400 -0.142 0.000 2.148 39 K HA -0.103 4.223 4.320 0.010 0.000 0.204 39 K C 2.267 178.840 176.600 -0.045 0.000 1.050 39 K CA 1.469 57.701 56.287 -0.092 0.000 0.942 39 K CB -0.091 32.380 32.500 -0.047 0.000 0.724 39 K HN 0.342 nan 8.250 nan 0.000 0.446 40 S N 0.787 116.480 115.700 -0.013 0.000 2.442 40 S HA -0.090 4.385 4.470 0.010 0.000 0.236 40 S C 1.752 176.399 174.600 0.079 0.000 1.007 40 S CA 1.084 59.313 58.200 0.048 0.000 0.965 40 S CB -0.556 62.703 63.200 0.099 0.000 0.773 40 S HN 0.161 nan 8.310 nan 0.000 0.504 41 V N -1.666 118.299 119.914 0.084 0.000 3.415 41 V HA 0.683 4.809 4.120 0.010 0.000 0.325 41 V C 1.233 177.382 176.094 0.092 0.000 1.313 41 V CA -0.327 62.044 62.300 0.119 0.000 1.228 41 V CB -1.201 30.743 31.823 0.201 0.000 1.131 41 V HN 0.676 nan 8.190 nan 0.000 0.433 42 G N 0.099 108.905 108.800 0.010 0.000 2.225 42 G HA2 -0.036 3.930 3.960 0.010 0.000 0.264 42 G HA3 -0.036 3.930 3.960 0.010 0.000 0.264 42 G C 0.252 175.087 174.900 -0.109 0.000 1.060 42 G CA 0.132 45.235 45.100 0.005 0.000 0.833 42 G HN 1.585 nan 8.290 nan 0.000 0.498 43 A N -1.200 121.398 122.820 -0.369 0.000 2.401 43 A HA 0.806 5.131 4.320 0.010 0.000 0.259 43 A C 1.082 178.593 177.584 -0.122 0.000 1.103 43 A CA 1.456 53.183 52.037 -0.515 0.000 0.789 43 A CB 0.737 19.337 19.000 -0.667 0.000 1.035 43 A HN 1.778 nan 8.150 nan 0.000 0.491 44 Q N 1.960 121.732 119.800 -0.047 0.000 2.378 44 Q HA 0.185 4.530 4.340 0.010 0.000 0.216 44 Q C 0.827 176.790 176.000 -0.062 0.000 0.892 44 Q CA 1.183 56.969 55.803 -0.028 0.000 0.931 44 Q CB -0.342 28.390 28.738 -0.010 0.000 1.086 44 Q HN 0.850 nan 8.270 nan 0.000 0.528 45 K N -0.144 120.163 120.400 -0.155 0.000 2.520 45 K HA 0.512 4.837 4.320 0.010 0.000 0.256 45 K C -0.673 175.805 176.600 -0.204 0.000 1.033 45 K CA -0.175 55.908 56.287 -0.340 0.000 1.007 45 K CB 0.736 32.781 32.500 -0.759 0.000 1.330 45 K HN 0.085 nan 8.250 nan 0.000 0.507 46 D N -0.416 119.859 120.400 -0.209 0.000 2.539 46 D HA 0.047 4.692 4.640 0.010 0.000 0.232 46 D C -1.167 175.163 176.300 0.050 0.000 1.256 46 D CA 0.133 54.157 54.000 0.040 0.000 0.810 46 D CB 0.997 41.814 40.800 0.027 0.000 1.090 46 D HN 0.559 nan 8.370 nan 0.000 0.519 47 T N -2.063 112.369 114.554 -0.203 0.000 3.237 47 T HA 0.558 4.914 4.350 0.010 0.000 0.319 47 T C -1.253 173.365 174.700 -0.137 0.000 1.037 47 T CA -0.712 61.385 62.100 -0.005 0.000 1.048 47 T CB 0.814 69.682 68.868 -0.000 0.000 1.081 47 T HN -0.179 nan 8.240 nan 0.000 0.455 48 Y N 0.950 121.271 120.300 0.035 0.000 2.598 48 Y HA 0.700 5.252 4.550 0.003 0.000 0.340 48 Y C 1.175 177.100 175.900 0.043 0.000 1.038 48 Y CA -1.103 57.029 58.100 0.054 0.000 1.100 48 Y CB 1.444 39.953 38.460 0.082 0.000 1.281 48 Y HN 0.886 nan 8.280 nan 0.000 0.488 49 T N -1.239 113.439 114.554 0.207 0.000 2.868 49 T HA 0.098 4.454 4.350 0.010 0.000 0.292 49 T C 1.254 176.029 174.700 0.124 0.000 1.028 49 T CA -0.733 61.450 62.100 0.137 0.000 1.059 49 T CB 0.608 69.534 68.868 0.097 0.000 0.991 49 T HN 0.553 nan 8.240 nan 0.000 0.531 50 M N 0.957 120.590 119.600 0.054 0.000 2.080 50 M HA -0.117 4.369 4.480 0.010 0.000 0.260 50 M C 2.088 178.387 176.300 -0.002 0.000 1.068 50 M CA 1.934 57.206 55.300 -0.047 0.000 1.109 50 M CB -1.292 31.250 32.600 -0.097 0.000 1.342 50 M HN 0.690 nan 8.290 nan 0.000 0.405 51 K N 0.359 120.789 120.400 0.051 0.000 2.052 51 K HA -0.213 4.112 4.320 0.010 0.000 0.215 51 K C 1.820 178.466 176.600 0.077 0.000 1.053 51 K CA 1.936 58.261 56.287 0.064 0.000 0.934 51 K CB -0.583 31.945 32.500 0.046 0.000 0.717 51 K HN 0.450 nan 8.250 nan 0.000 0.450 52 E N 0.195 120.459 120.200 0.106 0.000 2.153 52 E HA -0.139 4.217 4.350 0.010 0.000 0.194 52 E C 2.001 178.747 176.600 0.243 0.000 0.988 52 E CA 1.014 57.522 56.400 0.181 0.000 0.811 52 E CB 0.005 29.941 29.700 0.393 0.000 0.746 52 E HN 0.058 nan 8.360 nan 0.000 0.466 53 V N 1.059 121.047 119.914 0.123 0.000 2.270 53 V HA -0.254 3.871 4.120 0.010 0.000 0.245 53 V C 2.263 178.375 176.094 0.030 0.000 1.043 53 V CA 1.485 63.783 62.300 -0.002 0.000 1.014 53 V CB -0.356 31.388 31.823 -0.131 0.000 0.645 53 V HN 0.260 nan 8.190 nan 0.000 0.447 54 L N -1.212 120.021 121.223 0.017 0.000 2.042 54 L HA -0.218 4.128 4.340 0.010 0.000 0.210 54 L C 2.340 179.257 176.870 0.079 0.000 1.076 54 L CA 1.899 56.767 54.840 0.046 0.000 0.749 54 L CB -0.629 41.471 42.059 0.067 0.000 0.893 54 L HN 0.365 nan 8.230 nan 0.000 0.432 55 F N -0.057 119.848 119.950 -0.076 0.000 2.046 55 F HA -0.310 4.220 4.527 0.005 0.000 0.297 55 F C 2.325 178.029 175.800 -0.161 0.000 1.123 55 F CA 1.684 59.584 58.000 -0.166 0.000 1.199 55 F CB -0.509 38.286 39.000 -0.341 0.000 0.972 55 F HN -0.039 nan 8.300 nan 0.000 0.474 56 Y N 0.261 120.591 120.300 0.050 0.000 2.333 56 Y HA -0.170 4.390 4.550 0.017 0.000 0.290 56 Y C 2.345 178.192 175.900 -0.088 0.000 1.144 56 Y CA 1.173 59.228 58.100 -0.075 0.000 1.228 56 Y CB -0.942 37.532 38.460 0.023 0.000 0.985 56 Y HN 0.121 nan 8.280 nan 0.000 0.542 57 L N -0.939 120.324 121.223 0.067 0.000 1.976 57 L HA -0.193 4.153 4.340 0.010 0.000 0.209 57 L C 2.759 179.681 176.870 0.086 0.000 1.071 57 L CA 1.573 56.449 54.840 0.060 0.000 0.746 57 L CB -1.231 40.865 42.059 0.062 0.000 0.890 57 L HN 0.316 nan 8.230 nan 0.000 0.432 58 G N -1.083 107.724 108.800 0.013 0.000 2.469 58 G HA2 -0.273 3.693 3.960 0.010 0.000 0.220 58 G HA3 -0.273 3.693 3.960 0.010 0.000 0.220 58 G C 1.491 176.335 174.900 -0.094 0.000 1.136 58 G CA 0.423 45.508 45.100 -0.025 0.000 0.759 58 G HN 0.318 nan 8.290 nan 0.000 0.562 59 Q N -0.567 119.109 119.800 -0.206 0.000 2.084 59 Q HA -0.119 4.227 4.340 0.010 0.000 0.202 59 Q C 2.188 178.174 176.000 -0.023 0.000 0.978 59 Q CA 1.239 56.930 55.803 -0.187 0.000 0.844 59 Q CB -0.583 27.983 28.738 -0.286 0.000 0.898 59 Q HN 0.694 nan 8.270 nan 0.000 0.426 60 Y N 1.276 121.538 120.300 -0.062 0.000 2.114 60 Y HA -0.207 4.345 4.550 0.003 0.000 0.284 60 Y C 2.151 178.046 175.900 -0.008 0.000 1.143 60 Y CA 1.415 59.498 58.100 -0.029 0.000 1.135 60 Y CB -0.356 38.081 38.460 -0.039 0.000 0.980 60 Y HN -0.013 nan 8.280 nan 0.000 0.499 61 I N -0.545 120.084 120.570 0.098 0.000 2.194 61 I HA -0.391 3.785 4.170 0.010 0.000 0.246 61 I C 2.286 178.433 176.117 0.051 0.000 1.093 61 I CA 1.360 62.700 61.300 0.067 0.000 1.355 61 I CB -0.407 37.669 38.000 0.127 0.000 1.046 61 I HN 0.336 nan 8.210 nan 0.000 0.413 62 M N 0.248 119.856 119.600 0.013 0.000 2.099 62 M HA -0.138 4.347 4.480 0.010 0.000 0.262 62 M C 2.602 178.930 176.300 0.047 0.000 1.067 62 M CA 2.389 57.712 55.300 0.040 0.000 1.124 62 M CB -1.690 30.866 32.600 -0.074 0.000 1.353 62 M HN 0.401 nan 8.290 nan 0.000 0.410 63 T N -2.454 112.066 114.554 -0.057 0.000 3.055 63 T HA 0.007 4.363 4.350 0.010 0.000 0.265 63 T C 1.535 176.142 174.700 -0.154 0.000 1.111 63 T CA 0.633 62.684 62.100 -0.080 0.000 1.118 63 T CB -0.035 68.788 68.868 -0.074 0.000 0.909 63 T HN 0.231 nan 8.240 nan 0.000 0.501 64 K N 0.691 120.929 120.400 -0.270 0.000 2.374 64 K HA 0.264 4.590 4.320 0.010 0.000 0.196 64 K C 0.211 176.715 176.600 -0.160 0.000 1.023 64 K CA -0.224 55.885 56.287 -0.297 0.000 1.103 64 K CB 0.219 32.381 32.500 -0.563 0.000 0.848 64 K HN 0.263 nan 8.250 nan 0.000 0.528 65 R N 0.619 121.072 120.500 -0.078 0.000 3.261 65 R HA -0.137 4.208 4.340 0.010 0.000 0.257 65 R C 0.521 176.730 176.300 -0.150 0.000 1.014 65 R CA 0.047 56.071 56.100 -0.126 0.000 0.681 65 R CB -2.128 28.072 30.300 -0.166 0.000 1.155 65 R HN 0.167 nan 8.270 nan 0.000 0.424 66 L N -0.024 121.193 121.223 -0.012 0.000 2.567 66 L HA 0.102 4.448 4.340 0.010 0.000 0.225 66 L C 0.934 177.849 176.870 0.075 0.000 1.119 66 L CA -0.049 54.805 54.840 0.023 0.000 0.871 66 L CB -0.101 41.985 42.059 0.045 0.000 1.036 66 L HN 0.307 nan 8.230 nan 0.000 0.459 67 Y N -1.908 118.390 120.300 -0.004 0.000 2.316 67 Y HA 0.513 5.067 4.550 0.008 0.000 0.324 67 Y C -0.258 175.691 175.900 0.082 0.000 1.267 67 Y CA -1.611 56.492 58.100 0.005 0.000 1.311 67 Y CB 0.390 38.839 38.460 -0.019 0.000 1.267 67 Y HN -0.157 nan 8.280 nan 0.000 0.516 68 D N 2.092 122.602 120.400 0.184 0.000 2.274 68 D HA 0.041 4.686 4.640 0.010 0.000 0.239 68 D C 0.928 177.294 176.300 0.110 0.000 1.104 68 D CA -0.522 53.538 54.000 0.100 0.000 0.840 68 D CB 1.008 41.968 40.800 0.267 0.000 1.100 68 D HN 0.741 nan 8.370 nan 0.000 0.477 69 E N 3.966 124.172 120.200 0.010 0.000 2.204 69 E HA -0.220 4.136 4.350 0.010 0.000 0.195 69 E C 0.414 177.050 176.600 0.060 0.000 0.990 69 E CA 1.249 57.711 56.400 0.102 0.000 0.821 69 E CB -0.030 29.697 29.700 0.045 0.000 0.750 69 E HN 0.499 nan 8.360 nan 0.000 0.477 70 K N -0.428 119.986 120.400 0.023 0.000 2.367 70 K HA 0.143 4.469 4.320 0.010 0.000 0.194 70 K C 1.949 178.549 176.600 -0.000 0.000 1.027 70 K CA 0.026 56.317 56.287 0.007 0.000 1.075 70 K CB 0.507 33.001 32.500 -0.010 0.000 0.845 70 K HN 0.053 nan 8.250 nan 0.000 0.529 71 Q N -0.355 119.453 119.800 0.013 0.000 2.402 71 Q HA -0.098 4.247 4.340 0.010 0.000 0.231 71 Q C 1.047 176.956 176.000 -0.152 0.000 0.888 71 Q CA 0.817 56.596 55.803 -0.040 0.000 0.938 71 Q CB 1.326 30.083 28.738 0.031 0.000 1.086 71 Q HN 0.306 nan 8.270 nan 0.000 0.543 72 Q N 0.335 120.105 119.800 -0.050 0.000 2.608 72 Q HA -0.242 4.104 4.340 0.010 0.000 0.154 72 Q C -0.299 175.682 176.000 -0.032 0.000 1.090 72 Q CA 2.562 58.343 55.803 -0.037 0.000 1.183 72 Q CB -2.407 26.296 28.738 -0.059 0.000 1.087 72 Q HN 0.923 nan 8.270 nan 0.000 1.015 73 H N -1.160 117.917 119.070 0.012 0.000 2.907 73 H HA 0.765 5.327 4.556 0.009 0.000 0.233 73 H C -0.155 175.120 175.328 -0.090 0.000 1.285 73 H CA -0.316 55.716 56.048 -0.026 0.000 0.981 73 H CB 0.315 30.062 29.762 -0.025 0.000 2.255 73 H HN 0.463 nan 8.280 nan 0.000 0.601 74 I N 1.828 122.335 120.570 -0.106 0.000 2.378 74 I HA 0.277 4.453 4.170 0.010 0.000 0.291 74 I C -0.061 175.801 176.117 -0.425 0.000 0.992 74 I CA -1.016 60.099 61.300 -0.309 0.000 1.154 74 I CB 1.850 39.610 38.000 -0.400 0.000 1.315 74 I HN 0.106 nan 8.210 nan 0.000 0.448 75 V N 7.708 127.245 119.914 -0.628 0.000 2.364 75 V HA 0.216 4.342 4.120 0.010 0.000 0.272 75 V C -0.643 175.062 176.094 -0.649 0.000 1.036 75 V CA -0.524 61.431 62.300 -0.575 0.000 0.880 75 V CB 0.789 32.077 31.823 -0.892 0.000 0.991 75 V HN 0.394 nan 8.190 nan 0.000 0.460 76 Y N 4.102 124.306 120.300 -0.160 0.000 2.594 76 Y HA 0.257 4.812 4.550 0.008 0.000 0.342 76 Y C 1.248 177.116 175.900 -0.053 0.000 1.010 76 Y CA -0.765 57.277 58.100 -0.096 0.000 1.270 76 Y CB 0.716 39.128 38.460 -0.080 0.000 1.125 76 Y HN 0.832 nan 8.280 nan 0.000 0.513 77 C N -1.345 118.008 119.300 0.089 0.000 2.974 77 C HA 0.319 4.784 4.460 0.010 0.000 0.282 77 C C 1.092 176.159 174.990 0.128 0.000 1.292 77 C CA -0.780 58.312 59.018 0.123 0.000 1.710 77 C CB -1.198 26.654 27.740 0.188 0.000 2.036 77 C HN 0.682 nan 8.230 nan 0.000 0.629 78 S N 2.683 118.465 115.700 0.138 0.000 2.563 78 S HA 0.154 4.630 4.470 0.010 0.000 0.284 78 S C 0.482 175.127 174.600 0.075 0.000 1.331 78 S CA 0.317 58.583 58.200 0.109 0.000 1.047 78 S CB -0.062 63.204 63.200 0.111 0.000 0.859 78 S HN 0.824 nan 8.310 nan 0.000 0.514 79 N N 2.357 121.092 118.700 0.059 0.000 2.696 79 N HA -0.179 4.567 4.740 0.010 0.000 0.256 79 N C -0.804 174.731 175.510 0.043 0.000 1.031 79 N CA 1.143 54.217 53.050 0.040 0.000 0.730 79 N CB -1.207 37.293 38.487 0.022 0.000 0.894 79 N HN 0.762 nan 8.380 nan 0.000 0.544 80 D N -0.495 119.939 120.400 0.058 0.000 2.685 80 D HA 0.095 4.741 4.640 0.010 0.000 0.236 80 D C 0.773 177.115 176.300 0.070 0.000 1.233 80 D CA -0.706 53.340 54.000 0.077 0.000 0.760 80 D CB 1.015 41.875 40.800 0.101 0.000 1.410 80 D HN -0.053 nan 8.370 nan 0.000 0.439 81 L N 3.353 124.622 121.223 0.076 0.000 2.081 81 L HA -0.128 4.217 4.340 0.010 0.000 0.212 81 L C 2.039 178.858 176.870 -0.085 0.000 1.080 81 L CA 1.933 56.772 54.840 -0.003 0.000 0.754 81 L CB -1.032 41.010 42.059 -0.028 0.000 0.893 81 L HN 0.617 nan 8.230 nan 0.000 0.433 82 L N 0.026 121.192 121.223 -0.094 0.000 2.042 82 L HA -0.020 4.326 4.340 0.010 0.000 0.210 82 L C 2.353 179.098 176.870 -0.209 0.000 1.076 82 L CA 2.173 56.837 54.840 -0.294 0.000 0.749 82 L CB -1.466 40.479 42.059 -0.191 0.000 0.893 82 L HN 0.322 nan 8.230 nan 0.000 0.432 83 G N -1.219 107.583 108.800 0.003 0.000 2.408 83 G HA2 -0.243 3.722 3.960 0.010 0.000 0.217 83 G HA3 -0.243 3.722 3.960 0.010 0.000 0.217 83 G C 1.208 176.167 174.900 0.098 0.000 1.150 83 G CA 0.784 45.952 45.100 0.113 0.000 0.776 83 G HN 0.466 nan 8.290 nan 0.000 0.542 84 D N 0.711 121.138 120.400 0.046 0.000 2.149 84 D HA -0.090 4.556 4.640 0.010 0.000 0.198 84 D C 2.569 178.893 176.300 0.041 0.000 0.990 84 D CA 0.498 54.521 54.000 0.038 0.000 0.839 84 D CB -0.276 40.533 40.800 0.015 0.000 0.948 84 D HN 0.297 nan 8.370 nan 0.000 0.460 85 L N -0.486 120.738 121.223 0.002 0.000 2.072 85 L HA -0.085 4.261 4.340 0.010 0.000 0.205 85 L C 2.180 179.182 176.870 0.220 0.000 1.079 85 L CA 0.756 55.615 54.840 0.032 0.000 0.752 85 L CB -0.282 41.718 42.059 -0.099 0.000 0.906 85 L HN -0.032 nan 8.230 nan 0.000 0.436 86 F N 0.483 120.426 119.950 -0.012 0.000 2.615 86 F HA 0.168 4.703 4.527 0.013 0.000 0.297 86 F C 1.871 177.670 175.800 -0.002 0.000 1.124 86 F CA 0.463 58.447 58.000 -0.026 0.000 1.451 86 F CB -1.042 37.949 39.000 -0.015 0.000 1.103 86 F HN 0.226 nan 8.300 nan 0.000 0.569 87 G N 1.139 110.064 108.800 0.209 0.000 2.246 87 G HA2 -0.090 3.876 3.960 0.010 0.000 0.273 87 G HA3 -0.090 3.876 3.960 0.010 0.000 0.273 87 G C -0.192 174.785 174.900 0.127 0.000 1.055 87 G CA 0.389 45.565 45.100 0.126 0.000 0.851 87 G HN 0.733 nan 8.290 nan 0.000 0.500 88 V N -4.383 115.639 119.914 0.180 0.000 3.077 88 V HA 0.851 4.977 4.120 0.010 0.000 0.299 88 V C -1.809 174.409 176.094 0.207 0.000 1.276 88 V CA -1.101 61.307 62.300 0.181 0.000 0.993 88 V CB 2.004 33.947 31.823 0.201 0.000 1.076 88 V HN 0.003 nan 8.190 nan 0.000 0.434 89 P HA 0.187 nan 4.420 nan 0.000 0.234 89 P C 0.362 177.755 177.300 0.156 0.000 1.175 89 P CA 1.167 64.361 63.100 0.157 0.000 0.801 89 P CB 0.486 32.265 31.700 0.131 0.000 0.891 90 S N -0.759 115.021 115.700 0.134 0.000 2.627 90 S HA 0.679 5.154 4.470 0.010 0.000 0.268 90 S C -1.343 173.307 174.600 0.082 0.000 1.130 90 S CA -0.887 57.280 58.200 -0.054 0.000 0.819 90 S CB 0.919 63.947 63.200 -0.286 0.000 1.100 90 S HN 0.119 nan 8.310 nan 0.000 0.465 91 F N -1.703 118.192 119.950 -0.091 0.000 2.744 91 F HA 0.817 5.348 4.527 0.008 0.000 0.311 91 F C -0.622 175.137 175.800 -0.068 0.000 1.144 91 F CA -0.768 57.200 58.000 -0.054 0.000 0.938 91 F CB 1.084 40.078 39.000 -0.009 0.000 1.292 91 F HN 0.770 nan 8.300 nan 0.000 0.444 92 S N 0.777 116.563 115.700 0.144 0.000 2.565 92 S HA 0.398 4.874 4.470 0.010 0.000 0.274 92 S C 1.010 175.731 174.600 0.203 0.000 1.309 92 S CA -0.124 58.135 58.200 0.098 0.000 1.043 92 S CB 1.315 64.572 63.200 0.095 0.000 0.939 92 S HN 1.661 nan 8.310 nan 0.000 0.504 93 V N 3.637 123.623 119.914 0.121 0.000 3.078 93 V HA 0.047 4.172 4.120 0.010 0.000 0.265 93 V C 1.643 177.640 176.094 -0.162 0.000 1.122 93 V CA 1.281 63.636 62.300 0.092 0.000 1.141 93 V CB -0.855 31.010 31.823 0.071 0.000 0.735 93 V HN 0.864 nan 8.190 nan 0.000 0.498 94 K N 0.698 120.967 120.400 -0.217 0.000 2.432 94 K HA 0.063 4.389 4.320 0.010 0.000 0.196 94 K C 0.423 176.772 176.600 -0.418 0.000 1.038 94 K CA 0.657 56.711 56.287 -0.387 0.000 0.986 94 K CB -0.004 32.359 32.500 -0.227 0.000 0.782 94 K HN 0.648 nan 8.250 nan 0.000 0.485 95 E N 0.833 120.901 120.200 -0.220 0.000 1.924 95 E HA 0.051 4.407 4.350 0.010 0.000 0.261 95 E C -0.109 176.408 176.600 -0.140 0.000 1.088 95 E CA -0.158 56.162 56.400 -0.134 0.000 0.909 95 E CB 0.440 30.123 29.700 -0.029 0.000 1.112 95 E HN 0.272 nan 8.360 nan 0.000 0.425 96 H N 1.434 120.484 119.070 -0.033 0.000 2.389 96 H HA -0.031 4.530 4.556 0.009 0.000 0.299 96 H C 1.741 177.023 175.328 -0.078 0.000 1.081 96 H CA 1.139 57.148 56.048 -0.065 0.000 1.345 96 H CB 0.340 30.014 29.762 -0.147 0.000 1.393 96 H HN 0.232 nan 8.280 nan 0.000 0.520 97 R N 0.645 121.166 120.500 0.035 0.000 2.073 97 R HA -0.070 4.275 4.340 0.010 0.000 0.229 97 R C 2.197 178.510 176.300 0.021 0.000 1.120 97 R CA 1.012 57.124 56.100 0.021 0.000 0.967 97 R CB -0.108 30.192 30.300 -0.001 0.000 0.862 97 R HN 0.243 nan 8.270 nan 0.000 0.436 98 K N 1.439 121.815 120.400 -0.039 0.000 2.009 98 K HA -0.156 4.170 4.320 0.010 0.000 0.210 98 K C 2.038 178.494 176.600 -0.240 0.000 1.049 98 K CA 1.504 57.721 56.287 -0.117 0.000 0.929 98 K CB -0.124 32.308 32.500 -0.113 0.000 0.714 98 K HN 0.054 nan 8.250 nan 0.000 0.440 99 I N -0.051 120.362 120.570 -0.261 0.000 2.226 99 I HA -0.278 3.898 4.170 0.010 0.000 0.245 99 I C 1.998 177.963 176.117 -0.252 0.000 1.100 99 I CA 1.272 62.306 61.300 -0.442 0.000 1.374 99 I CB -0.244 37.606 38.000 -0.249 0.000 1.057 99 I HN 0.251 nan 8.210 nan 0.000 0.413 100 Y N 0.729 120.922 120.300 -0.179 0.000 2.128 100 Y HA -0.317 4.239 4.550 0.011 0.000 0.284 100 Y C 2.890 178.787 175.900 -0.005 0.000 1.154 100 Y CA 1.859 59.919 58.100 -0.067 0.000 1.149 100 Y CB -0.468 38.043 38.460 0.085 0.000 0.976 100 Y HN 0.096 nan 8.280 nan 0.000 0.505 101 T N 0.326 114.951 114.554 0.118 0.000 2.665 101 T HA -0.285 4.071 4.350 0.010 0.000 0.268 101 T C 1.823 176.478 174.700 -0.075 0.000 1.035 101 T CA 1.931 64.062 62.100 0.052 0.000 1.151 101 T CB -0.338 68.520 68.868 -0.016 0.000 0.862 101 T HN 0.314 nan 8.240 nan 0.000 0.438 102 M N -0.131 119.284 119.600 -0.308 0.000 2.156 102 M HA 0.059 4.545 4.480 0.010 0.000 0.264 102 M C 2.275 178.380 176.300 -0.325 0.000 1.067 102 M CA 1.407 56.427 55.300 -0.467 0.000 1.131 102 M CB -0.494 31.438 32.600 -1.113 0.000 1.368 102 M HN 0.199 nan 8.290 nan 0.000 0.416 103 I N -0.791 119.547 120.570 -0.387 0.000 2.163 103 I HA -0.320 3.855 4.170 0.010 0.000 0.243 103 I C 2.084 178.082 176.117 -0.198 0.000 1.085 103 I CA 1.619 62.794 61.300 -0.209 0.000 1.347 103 I CB -0.438 37.315 38.000 -0.412 0.000 1.044 103 I HN 0.196 nan 8.210 nan 0.000 0.408 104 Y N 0.780 121.014 120.300 -0.111 0.000 2.497 104 Y HA -0.092 4.464 4.550 0.011 0.000 0.292 104 Y C 2.481 178.357 175.900 -0.040 0.000 1.137 104 Y CA 0.842 58.900 58.100 -0.070 0.000 1.285 104 Y CB -0.426 38.000 38.460 -0.056 0.000 0.991 104 Y HN 0.057 nan 8.280 nan 0.000 0.556 105 R N -0.072 120.485 120.500 0.094 0.000 2.189 105 R HA -0.077 4.269 4.340 0.010 0.000 0.223 105 R C 0.618 176.950 176.300 0.053 0.000 1.092 105 R CA 1.060 57.198 56.100 0.063 0.000 0.989 105 R CB -0.185 30.137 30.300 0.037 0.000 0.876 105 R HN 0.416 nan 8.270 nan 0.000 0.457 106 N N 0.299 119.024 118.700 0.042 0.000 2.273 106 N HA 0.170 4.916 4.740 0.010 0.000 0.231 106 N C -0.275 175.238 175.510 0.004 0.000 1.134 106 N CA 0.221 53.284 53.050 0.021 0.000 0.856 106 N CB 0.870 39.370 38.487 0.023 0.000 1.068 106 N HN 0.082 nan 8.380 nan 0.000 0.510 107 L N 0.135 121.379 121.223 0.035 0.000 2.303 107 L HA 0.615 4.961 4.340 0.010 0.000 0.256 107 L C -0.753 176.166 176.870 0.082 0.000 1.034 107 L CA -1.003 53.866 54.840 0.049 0.000 0.832 107 L CB 2.701 44.798 42.059 0.064 0.000 1.403 107 L HN -0.300 nan 8.230 nan 0.000 0.419 108 V N 1.454 121.418 119.914 0.083 0.000 2.532 108 V HA 0.212 4.338 4.120 0.010 0.000 0.294 108 V C -0.264 175.882 176.094 0.086 0.000 1.036 108 V CA -0.707 61.638 62.300 0.076 0.000 0.876 108 V CB 1.864 33.717 31.823 0.051 0.000 1.012 108 V HN 0.392 nan 8.190 nan 0.000 0.432 109 V N 5.569 125.538 119.914 0.091 0.000 2.425 109 V HA 0.274 4.399 4.120 0.010 0.000 0.276 109 V C 1.107 177.235 176.094 0.056 0.000 1.017 109 V CA 0.516 62.867 62.300 0.086 0.000 1.062 109 V CB 0.614 32.475 31.823 0.064 0.000 0.997 109 V HN 0.841 nan 8.190 nan 0.000 0.476 110 V N 0.000 119.949 119.914 0.058 0.000 2.409 110 V HA 0.000 4.126 4.120 0.010 0.000 0.244 110 V CA 0.000 62.325 62.300 0.041 0.000 1.235 110 V CB 0.000 31.847 31.823 0.040 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556