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 3kwq_1_D DATA FIRST_RESID 30 DATA SEQUENCE RKESYAIYVY KVLKQVHPDT GISSKAMSIM NSFVNDVFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SAK 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.290 176.300 -0.016 0.000 0.893 30 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 30 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 31 K N 2.302 122.693 120.400 -0.015 0.000 2.339 31 K HA 0.365 4.685 4.320 0.000 0.000 0.264 31 K C -0.832 175.755 176.600 -0.022 0.000 0.986 31 K CA -0.863 55.414 56.287 -0.015 0.000 0.866 31 K CB 2.191 34.688 32.500 -0.005 0.000 1.103 31 K HN 0.566 nan 8.250 nan 0.000 0.441 32 E N 1.574 121.750 120.200 -0.039 0.000 2.392 32 E HA 0.145 4.495 4.350 0.000 0.000 0.259 32 E C -0.368 176.201 176.600 -0.051 0.000 1.108 32 E CA -0.335 56.028 56.400 -0.061 0.000 0.916 32 E CB 1.173 30.806 29.700 -0.111 0.000 0.989 32 E HN 0.804 nan 8.360 nan 0.000 0.432 33 S N 0.474 116.147 115.700 -0.046 0.000 2.565 33 S HA 0.237 4.707 4.470 0.000 0.000 0.269 33 S C -0.728 173.913 174.600 0.069 0.000 1.153 33 S CA -0.805 57.419 58.200 0.039 0.000 0.835 33 S CB 0.289 63.537 63.200 0.080 0.000 1.122 33 S HN 0.490 nan 8.310 nan 0.000 0.462 34 Y N 1.270 121.644 120.300 0.122 0.000 2.471 34 Y HA 0.382 4.932 4.550 0.000 0.000 0.286 34 Y C 2.369 178.436 175.900 0.278 0.000 1.188 34 Y CA 0.188 58.445 58.100 0.263 0.000 1.286 34 Y CB -0.837 37.687 38.460 0.106 0.000 1.072 34 Y HN 0.905 nan 8.280 nan 0.000 0.517 35 A N 1.403 124.388 122.820 0.275 0.000 1.896 35 A HA -0.295 4.025 4.320 0.000 0.000 0.220 35 A C 2.218 179.880 177.584 0.130 0.000 1.206 35 A CA 2.526 54.667 52.037 0.173 0.000 0.647 35 A CB -1.177 17.874 19.000 0.086 0.000 0.828 35 A HN 0.673 nan 8.150 nan 0.000 0.455 36 I N -3.961 116.596 120.570 -0.022 0.000 2.361 36 I HA -0.227 3.943 4.170 0.000 0.000 0.251 36 I C 2.261 178.318 176.117 -0.101 0.000 1.133 36 I CA 1.707 62.925 61.300 -0.138 0.000 1.413 36 I CB -0.552 37.226 38.000 -0.369 0.000 1.073 36 I HN 0.354 nan 8.210 nan 0.000 0.424 37 Y N 1.026 121.401 120.300 0.125 0.000 2.220 37 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 37 Y C 2.737 178.714 175.900 0.128 0.000 1.129 37 Y CA 1.289 59.461 58.100 0.121 0.000 1.161 37 Y CB -0.835 37.705 38.460 0.135 0.000 0.997 37 Y HN -0.055 nan 8.280 nan 0.000 0.522 38 V N -0.643 119.459 119.914 0.313 0.000 2.295 38 V HA -0.336 3.784 4.120 0.000 0.000 0.246 38 V C 2.029 178.224 176.094 0.168 0.000 1.049 38 V CA 1.990 64.419 62.300 0.215 0.000 1.024 38 V CB -0.768 31.180 31.823 0.209 0.000 0.648 38 V HN 0.430 nan 8.190 nan 0.000 0.447 39 Y N 0.949 121.295 120.300 0.076 0.000 2.128 39 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 39 Y C 2.553 178.477 175.900 0.039 0.000 1.154 39 Y CA 2.039 60.166 58.100 0.044 0.000 1.149 39 Y CB -0.240 38.228 38.460 0.014 0.000 0.976 39 Y HN 0.169 nan 8.280 nan 0.000 0.505 40 K N -0.893 119.575 120.400 0.114 0.000 2.074 40 K HA -0.198 4.122 4.320 0.000 0.000 0.209 40 K C 1.947 178.537 176.600 -0.015 0.000 1.048 40 K CA 1.859 58.174 56.287 0.047 0.000 0.926 40 K CB -0.483 32.067 32.500 0.084 0.000 0.713 40 K HN 0.192 nan 8.250 nan 0.000 0.444 41 V N 1.418 121.342 119.914 0.016 0.000 2.427 41 V HA -0.207 3.913 4.120 0.000 0.000 0.248 41 V C 2.106 178.166 176.094 -0.057 0.000 1.051 41 V CA 1.153 63.453 62.300 -0.000 0.000 1.048 41 V CB -0.348 31.500 31.823 0.043 0.000 0.666 41 V HN 0.279 nan 8.190 nan 0.000 0.456 42 L N 0.475 121.636 121.223 -0.103 0.000 2.012 42 L HA -0.143 4.197 4.340 0.000 0.000 0.210 42 L C 2.342 179.110 176.870 -0.170 0.000 1.073 42 L CA 1.995 56.751 54.840 -0.139 0.000 0.748 42 L CB -0.875 41.042 42.059 -0.237 0.000 0.891 42 L HN 0.129 nan 8.230 nan 0.000 0.431 43 K N -0.211 120.034 120.400 -0.258 0.000 2.280 43 K HA -0.137 4.183 4.320 0.000 0.000 0.202 43 K C 2.049 178.589 176.600 -0.099 0.000 1.047 43 K CA 1.170 57.347 56.287 -0.182 0.000 0.942 43 K CB -0.244 32.147 32.500 -0.181 0.000 0.739 43 K HN 0.627 nan 8.250 nan 0.000 0.457 44 Q N 0.170 119.915 119.800 -0.091 0.000 2.137 44 Q HA -0.071 4.269 4.340 0.000 0.000 0.198 44 Q C 2.133 178.066 176.000 -0.111 0.000 0.960 44 Q CA 1.351 57.110 55.803 -0.073 0.000 0.847 44 Q CB 0.068 28.776 28.738 -0.050 0.000 0.915 44 Q HN 0.250 nan 8.270 nan 0.000 0.448 45 V N -2.491 117.322 119.914 -0.168 0.000 2.446 45 V HA -0.007 4.113 4.120 0.000 0.000 0.244 45 V C 0.669 176.444 176.094 -0.533 0.000 1.039 45 V CA 0.946 63.040 62.300 -0.342 0.000 1.045 45 V CB -0.117 31.456 31.823 -0.417 0.000 0.681 45 V HN 0.237 nan 8.190 nan 0.000 0.459 46 H N 0.407 119.450 119.070 -0.045 0.000 2.716 46 H HA 0.390 4.946 4.556 0.000 0.000 0.260 46 H C -2.329 172.964 175.328 -0.059 0.000 1.280 46 H CA -2.008 54.014 56.048 -0.043 0.000 1.506 46 H CB 1.427 31.165 29.762 -0.040 0.000 1.514 46 H HN 0.240 nan 8.280 nan 0.000 0.502 47 P HA -0.131 nan 4.420 nan 0.000 0.218 47 P C 0.233 177.543 177.300 0.016 0.000 1.146 47 P CA 1.341 64.445 63.100 0.007 0.000 0.813 47 P CB 0.442 32.148 31.700 0.010 0.000 0.778 48 D N -0.977 119.446 120.400 0.039 0.000 3.068 48 D HA 0.202 4.842 4.640 0.000 0.000 0.327 48 D C -0.296 176.016 176.300 0.020 0.000 1.361 48 D CA 0.252 54.269 54.000 0.027 0.000 0.877 48 D CB 0.171 40.985 40.800 0.024 0.000 1.088 48 D HN -0.007 nan 8.370 nan 0.000 0.489 49 T N -0.744 113.821 114.554 0.018 0.000 2.933 49 T HA 0.639 4.989 4.350 0.000 0.000 0.305 49 T C 0.442 175.152 174.700 0.017 0.000 1.092 49 T CA -0.712 61.391 62.100 0.005 0.000 1.008 49 T CB 2.472 71.332 68.868 -0.013 0.000 1.102 49 T HN 0.142 nan 8.240 nan 0.000 0.469 50 G N 0.850 109.680 108.800 0.051 0.000 2.890 50 G HA2 0.883 4.843 3.960 0.000 0.000 0.189 50 G HA3 0.883 4.843 3.960 0.000 0.000 0.189 50 G C -1.135 173.836 174.900 0.119 0.000 1.342 50 G CA -0.722 44.455 45.100 0.128 0.000 1.026 50 G HN 0.831 nan 8.290 nan 0.000 0.579 51 I N 0.184 120.846 120.570 0.153 0.000 2.750 51 I HA 0.255 4.425 4.170 0.000 0.000 0.284 51 I C 0.004 176.181 176.117 0.100 0.000 1.498 51 I CA -0.632 60.738 61.300 0.117 0.000 1.078 51 I CB 1.521 39.610 38.000 0.148 0.000 1.423 51 I HN 0.766 nan 8.210 nan 0.000 0.423 52 S N 4.003 119.740 115.700 0.062 0.000 2.589 52 S HA 0.159 4.629 4.470 0.000 0.000 0.265 52 S C 1.302 175.928 174.600 0.044 0.000 1.342 52 S CA 0.199 58.425 58.200 0.043 0.000 1.005 52 S CB 1.524 64.741 63.200 0.028 0.000 0.909 52 S HN 0.830 nan 8.310 nan 0.000 0.555 53 S N 1.163 116.880 115.700 0.029 0.000 2.447 53 S HA -0.073 4.397 4.470 0.000 0.000 0.233 53 S C 1.456 176.075 174.600 0.032 0.000 1.006 53 S CA 0.601 58.817 58.200 0.027 0.000 0.957 53 S CB -0.484 62.723 63.200 0.013 0.000 0.773 53 S HN 0.764 nan 8.310 nan 0.000 0.507 54 K N 1.422 121.839 120.400 0.028 0.000 2.103 54 K HA 0.166 4.486 4.320 0.000 0.000 0.204 54 K C 2.560 179.180 176.600 0.033 0.000 1.052 54 K CA 1.024 57.327 56.287 0.027 0.000 0.945 54 K CB -0.435 32.077 32.500 0.019 0.000 0.722 54 K HN 0.470 nan 8.250 nan 0.000 0.443 55 A N 1.373 124.214 122.820 0.036 0.000 1.873 55 A HA -0.179 4.141 4.320 0.000 0.000 0.215 55 A C 2.129 179.748 177.584 0.059 0.000 1.186 55 A CA 1.365 53.425 52.037 0.040 0.000 0.616 55 A CB -0.398 18.625 19.000 0.039 0.000 0.823 55 A HN 0.202 nan 8.150 nan 0.000 0.442 56 M N 0.188 119.832 119.600 0.072 0.000 2.149 56 M HA -0.120 4.360 4.480 0.000 0.000 0.261 56 M C 2.248 178.602 176.300 0.089 0.000 1.064 56 M CA 2.115 57.471 55.300 0.094 0.000 1.102 56 M CB -0.740 31.916 32.600 0.094 0.000 1.369 56 M HN 0.406 nan 8.290 nan 0.000 0.408 57 S N -0.122 115.619 115.700 0.069 0.000 2.359 57 S HA -0.139 4.331 4.470 0.000 0.000 0.224 57 S C 1.939 176.584 174.600 0.075 0.000 1.035 57 S CA 1.746 59.987 58.200 0.067 0.000 1.018 57 S CB -0.499 62.730 63.200 0.049 0.000 0.876 57 S HN 0.598 nan 8.310 nan 0.000 0.448 58 I N 1.398 122.006 120.570 0.063 0.000 2.208 58 I HA -0.220 3.950 4.170 0.000 0.000 0.245 58 I C 2.529 178.707 176.117 0.103 0.000 1.097 58 I CA 1.201 62.539 61.300 0.064 0.000 1.363 58 I CB -0.346 37.673 38.000 0.032 0.000 1.051 58 I HN 0.363 nan 8.210 nan 0.000 0.413 59 M N -0.033 119.634 119.600 0.111 0.000 2.149 59 M HA -0.221 4.259 4.480 0.000 0.000 0.261 59 M C 2.008 178.411 176.300 0.172 0.000 1.064 59 M CA 1.690 57.094 55.300 0.173 0.000 1.102 59 M CB -1.684 31.009 32.600 0.154 0.000 1.369 59 M HN 0.265 nan 8.290 nan 0.000 0.408 60 N N 0.369 119.148 118.700 0.131 0.000 2.142 60 N HA -0.080 4.660 4.740 0.000 0.000 0.186 60 N C 1.533 177.092 175.510 0.082 0.000 1.023 60 N CA 1.619 54.738 53.050 0.116 0.000 0.852 60 N CB 0.008 38.578 38.487 0.138 0.000 0.998 60 N HN 0.194 nan 8.380 nan 0.000 0.424 61 S N -0.539 115.222 115.700 0.103 0.000 2.447 61 S HA -0.062 4.408 4.470 0.000 0.000 0.233 61 S C 1.447 176.123 174.600 0.127 0.000 1.006 61 S CA 0.440 58.697 58.200 0.095 0.000 0.957 61 S CB -0.369 62.885 63.200 0.091 0.000 0.773 61 S HN 0.433 nan 8.310 nan 0.000 0.507 62 F N 2.426 122.361 119.950 -0.025 0.000 2.128 62 F HA -0.001 4.526 4.527 0.000 0.000 0.295 62 F C 2.086 177.839 175.800 -0.079 0.000 1.100 62 F CA 0.674 58.652 58.000 -0.037 0.000 1.260 62 F CB -0.797 38.187 39.000 -0.028 0.000 1.009 62 F HN -0.040 nan 8.300 nan 0.000 0.476 63 V N 1.357 121.068 119.914 -0.338 0.000 2.261 63 V HA -0.338 3.782 4.120 0.000 0.000 0.246 63 V C 2.375 178.203 176.094 -0.443 0.000 1.047 63 V CA 2.236 64.174 62.300 -0.603 0.000 1.015 63 V CB -0.887 30.442 31.823 -0.823 0.000 0.642 63 V HN 0.377 nan 8.190 nan 0.000 0.446 64 N N 0.183 118.712 118.700 -0.285 0.000 2.069 64 N HA -0.208 4.532 4.740 0.000 0.000 0.191 64 N C 1.728 177.250 175.510 0.021 0.000 1.031 64 N CA 1.946 54.950 53.050 -0.078 0.000 0.852 64 N CB -0.461 38.036 38.487 0.016 0.000 1.018 64 N HN 0.575 nan 8.380 nan 0.000 0.423 65 D N 0.909 121.305 120.400 -0.006 0.000 2.097 65 D HA -0.081 4.559 4.640 0.000 0.000 0.195 65 D C 1.933 178.221 176.300 -0.019 0.000 0.989 65 D CA 0.608 54.622 54.000 0.023 0.000 0.827 65 D CB -0.098 40.742 40.800 0.067 0.000 0.966 65 D HN -0.058 nan 8.370 nan 0.000 0.456 66 V N 0.364 120.200 119.914 -0.130 0.000 2.490 66 V HA -0.169 3.951 4.120 0.000 0.000 0.250 66 V C 2.194 178.227 176.094 -0.101 0.000 1.061 66 V CA 1.528 63.727 62.300 -0.168 0.000 1.064 66 V CB -0.740 30.849 31.823 -0.389 0.000 0.670 66 V HN 0.228 nan 8.190 nan 0.000 0.461 67 F N 1.466 121.291 119.950 -0.208 0.000 2.051 67 F HA -0.195 4.332 4.527 0.000 0.000 0.296 67 F C 2.396 178.140 175.800 -0.094 0.000 1.122 67 F CA 2.257 60.169 58.000 -0.147 0.000 1.201 67 F CB -0.301 38.620 39.000 -0.131 0.000 0.978 67 F HN 0.190 nan 8.300 nan 0.000 0.472 68 E N 0.059 120.244 120.200 -0.025 0.000 2.058 68 E HA -0.243 4.107 4.350 0.000 0.000 0.194 68 E C 2.348 178.843 176.600 -0.176 0.000 0.997 68 E CA 1.415 57.745 56.400 -0.117 0.000 0.801 68 E CB -0.264 29.458 29.700 0.036 0.000 0.746 68 E HN 0.422 nan 8.360 nan 0.000 0.450 69 R N 0.383 120.815 120.500 -0.113 0.000 2.096 69 R HA -0.171 4.169 4.340 0.000 0.000 0.240 69 R C 2.431 178.645 176.300 -0.144 0.000 1.139 69 R CA 1.410 57.448 56.100 -0.102 0.000 0.952 69 R CB -0.429 29.833 30.300 -0.063 0.000 0.854 69 R HN 0.274 nan 8.270 nan 0.000 0.436 70 I N 0.166 120.622 120.570 -0.189 0.000 2.233 70 I HA -0.171 3.999 4.170 0.000 0.000 0.243 70 I C 2.684 178.652 176.117 -0.248 0.000 1.093 70 I CA 1.025 62.208 61.300 -0.194 0.000 1.380 70 I CB -0.574 37.312 38.000 -0.190 0.000 1.067 70 I HN 0.134 nan 8.210 nan 0.000 0.413 71 A N 1.408 123.996 122.820 -0.386 0.000 1.908 71 A HA -0.143 4.177 4.320 0.000 0.000 0.218 71 A C 2.407 179.827 177.584 -0.272 0.000 1.181 71 A CA 2.080 53.881 52.037 -0.393 0.000 0.627 71 A CB -1.482 17.143 19.000 -0.626 0.000 0.818 71 A HN 0.470 nan 8.150 nan 0.000 0.445 72 G N -0.520 108.136 108.800 -0.241 0.000 2.552 72 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 72 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 72 G C 1.336 176.120 174.900 -0.192 0.000 1.240 72 G CA 0.894 45.880 45.100 -0.189 0.000 0.796 72 G HN 0.474 nan 8.290 nan 0.000 0.568 73 E N 0.795 120.900 120.200 -0.158 0.000 2.187 73 E HA -0.202 4.148 4.350 0.000 0.000 0.199 73 E C 2.766 179.260 176.600 -0.176 0.000 1.004 73 E CA 1.192 57.507 56.400 -0.141 0.000 0.813 73 E CB -0.327 29.316 29.700 -0.094 0.000 0.736 73 E HN 0.407 nan 8.360 nan 0.000 0.468 74 A N 0.426 123.137 122.820 -0.181 0.000 2.021 74 A HA -0.059 4.261 4.320 0.000 0.000 0.216 74 A C 2.306 179.762 177.584 -0.213 0.000 1.163 74 A CA 1.309 53.243 52.037 -0.172 0.000 0.676 74 A CB -0.226 18.681 19.000 -0.154 0.000 0.818 74 A HN 0.226 nan 8.150 nan 0.000 0.453 75 S N -0.173 115.374 115.700 -0.255 0.000 2.348 75 S HA -0.189 4.281 4.470 0.000 0.000 0.221 75 S C 2.198 176.506 174.600 -0.488 0.000 1.033 75 S CA 1.546 59.547 58.200 -0.331 0.000 1.010 75 S CB -0.319 62.690 63.200 -0.318 0.000 0.891 75 S HN 0.600 nan 8.310 nan 0.000 0.442 76 R N -0.056 120.145 120.500 -0.500 0.000 2.081 76 R HA -0.037 4.303 4.340 0.000 0.000 0.235 76 R C 2.291 177.977 176.300 -1.023 0.000 1.131 76 R CA 1.449 57.084 56.100 -0.775 0.000 0.960 76 R CB -0.576 29.331 30.300 -0.654 0.000 0.856 76 R HN 0.361 nan 8.270 nan 0.000 0.436 77 L N 0.668 121.558 121.223 -0.556 0.000 2.012 77 L HA -0.162 4.178 4.340 0.000 0.000 0.210 77 L C 2.201 178.971 176.870 -0.166 0.000 1.073 77 L CA 2.082 56.753 54.840 -0.283 0.000 0.748 77 L CB -0.860 41.128 42.059 -0.118 0.000 0.891 77 L HN 0.170 nan 8.230 nan 0.000 0.431 78 A N -1.518 121.213 122.820 -0.149 0.000 1.883 78 A HA -0.263 4.057 4.320 0.000 0.000 0.217 78 A C 2.204 179.852 177.584 0.106 0.000 1.186 78 A CA 1.943 53.974 52.037 -0.010 0.000 0.624 78 A CB -1.036 17.971 19.000 0.012 0.000 0.822 78 A HN 0.717 nan 8.150 nan 0.000 0.444 79 H N -2.652 116.333 119.070 -0.142 0.000 2.357 79 H HA -0.136 4.420 4.556 0.000 0.000 0.301 79 H C 1.868 177.243 175.328 0.079 0.000 1.082 79 H CA 1.271 57.289 56.048 -0.051 0.000 1.342 79 H CB -0.173 29.548 29.762 -0.068 0.000 1.389 79 H HN 0.561 nan 8.280 nan 0.000 0.511 80 Y N 0.930 121.300 120.300 0.117 0.000 2.365 80 Y HA -0.168 4.382 4.550 0.000 0.000 0.287 80 Y C 1.497 177.420 175.900 0.038 0.000 1.162 80 Y CA 0.769 58.902 58.100 0.056 0.000 1.260 80 Y CB -0.388 38.089 38.460 0.029 0.000 0.976 80 Y HN 0.345 nan 8.280 nan 0.000 0.548 81 N N -0.267 118.546 118.700 0.188 0.000 2.235 81 N HA 0.041 4.781 4.740 0.000 0.000 0.231 81 N C -0.214 175.336 175.510 0.066 0.000 1.177 81 N CA 0.004 53.117 53.050 0.106 0.000 0.874 81 N CB 0.383 38.919 38.487 0.082 0.000 1.097 81 N HN 0.175 nan 8.380 nan 0.000 0.518 82 K N 0.688 121.126 120.400 0.064 0.000 3.077 82 K HA -0.209 4.111 4.320 0.000 0.000 0.264 82 K C -0.412 176.193 176.600 0.008 0.000 1.008 82 K CA 0.655 56.951 56.287 0.015 0.000 0.740 82 K CB -0.925 31.580 32.500 0.009 0.000 1.273 82 K HN 0.157 nan 8.250 nan 0.000 0.477 83 R N 0.060 120.577 120.500 0.028 0.000 2.540 83 R HA 0.233 4.573 4.340 0.000 0.000 0.287 83 R C 1.131 177.449 176.300 0.029 0.000 0.980 83 R CA 0.034 56.150 56.100 0.027 0.000 0.966 83 R CB 1.187 31.507 30.300 0.033 0.000 1.106 83 R HN 0.255 nan 8.270 nan 0.000 0.480 84 S N -1.127 114.583 115.700 0.016 0.000 2.539 84 S HA 0.181 4.651 4.470 0.000 0.000 0.221 84 S C -0.131 174.482 174.600 0.021 0.000 0.987 84 S CA -0.226 57.984 58.200 0.017 0.000 0.929 84 S CB 0.357 63.558 63.200 0.002 0.000 0.832 84 S HN 0.488 nan 8.310 nan 0.000 0.492 85 T N 2.180 116.745 114.554 0.018 0.000 3.172 85 T HA 0.439 4.789 4.350 0.000 0.000 0.320 85 T C -0.657 174.045 174.700 0.003 0.000 1.085 85 T CA -0.523 61.584 62.100 0.011 0.000 1.052 85 T CB 1.277 70.150 68.868 0.009 0.000 1.107 85 T HN 0.222 nan 8.240 nan 0.000 0.458 86 I N 4.151 124.715 120.570 -0.009 0.000 2.396 86 I HA 0.301 4.471 4.170 0.000 0.000 0.289 86 I C 1.277 177.382 176.117 -0.021 0.000 1.056 86 I CA -0.149 61.135 61.300 -0.027 0.000 1.365 86 I CB 0.679 38.649 38.000 -0.049 0.000 1.407 86 I HN 0.779 nan 8.210 nan 0.000 0.509 87 T N 0.745 115.288 114.554 -0.017 0.000 2.870 87 T HA 0.187 4.537 4.350 0.000 0.000 0.277 87 T C 1.171 175.861 174.700 -0.018 0.000 1.000 87 T CA -0.143 61.951 62.100 -0.010 0.000 0.982 87 T CB 1.460 70.328 68.868 0.001 0.000 1.249 87 T HN 0.559 nan 8.240 nan 0.000 0.589 88 S N -0.605 115.088 115.700 -0.011 0.000 2.469 88 S HA -0.146 4.324 4.470 0.000 0.000 0.238 88 S C 1.964 176.557 174.600 -0.013 0.000 0.998 88 S CA 0.883 59.074 58.200 -0.015 0.000 0.957 88 S CB -0.668 62.530 63.200 -0.004 0.000 0.764 88 S HN 0.747 nan 8.310 nan 0.000 0.514 89 R N 0.909 121.404 120.500 -0.008 0.000 2.093 89 R HA 0.005 4.345 4.340 0.000 0.000 0.224 89 R C 2.056 178.348 176.300 -0.014 0.000 1.101 89 R CA 1.275 57.372 56.100 -0.006 0.000 0.979 89 R CB -0.027 30.274 30.300 0.001 0.000 0.877 89 R HN 0.452 nan 8.270 nan 0.000 0.441 90 E N 0.979 121.165 120.200 -0.022 0.000 2.015 90 E HA -0.181 4.169 4.350 0.000 0.000 0.191 90 E C 2.087 178.659 176.600 -0.048 0.000 0.991 90 E CA 0.811 57.190 56.400 -0.036 0.000 0.802 90 E CB -0.383 29.288 29.700 -0.048 0.000 0.759 90 E HN 0.280 nan 8.360 nan 0.000 0.447 91 I N 1.719 122.256 120.570 -0.056 0.000 2.143 91 I HA -0.356 3.814 4.170 0.000 0.000 0.245 91 I C 2.654 178.741 176.117 -0.051 0.000 1.068 91 I CA 1.636 62.896 61.300 -0.066 0.000 1.326 91 I CB -1.079 36.884 38.000 -0.061 0.000 1.028 91 I HN 0.267 nan 8.210 nan 0.000 0.412 92 Q N 0.532 120.313 119.800 -0.033 0.000 1.948 92 Q HA -0.210 4.130 4.340 0.000 0.000 0.205 92 Q C 2.185 178.173 176.000 -0.020 0.000 0.992 92 Q CA 3.079 58.869 55.803 -0.021 0.000 0.849 92 Q CB -0.091 28.640 28.738 -0.010 0.000 0.918 92 Q HN 0.467 nan 8.270 nan 0.000 0.421 93 T N 1.109 115.654 114.554 -0.015 0.000 2.680 93 T HA -0.287 4.063 4.350 0.000 0.000 0.268 93 T C 1.788 176.477 174.700 -0.018 0.000 1.033 93 T CA 1.601 63.696 62.100 -0.009 0.000 1.152 93 T CB -0.637 68.230 68.868 -0.002 0.000 0.859 93 T HN 0.520 nan 8.240 nan 0.000 0.452 94 A N 0.637 123.436 122.820 -0.034 0.000 1.948 94 A HA -0.078 4.242 4.320 0.000 0.000 0.220 94 A C 2.572 180.129 177.584 -0.045 0.000 1.177 94 A CA 1.604 53.611 52.037 -0.050 0.000 0.636 94 A CB -0.878 18.073 19.000 -0.081 0.000 0.815 94 A HN 0.417 nan 8.150 nan 0.000 0.449 95 V N -0.789 119.102 119.914 -0.039 0.000 2.719 95 V HA -0.110 4.010 4.120 0.000 0.000 0.252 95 V C 2.459 178.542 176.094 -0.019 0.000 1.065 95 V CA 1.724 64.004 62.300 -0.033 0.000 1.086 95 V CB -0.671 31.134 31.823 -0.029 0.000 0.700 95 V HN 0.503 nan 8.190 nan 0.000 0.467 96 R N -0.574 119.919 120.500 -0.013 0.000 2.193 96 R HA 0.103 4.443 4.340 0.000 0.000 0.213 96 R C 2.031 178.328 176.300 -0.005 0.000 1.055 96 R CA 0.811 56.907 56.100 -0.006 0.000 0.995 96 R CB -0.053 30.245 30.300 -0.002 0.000 0.893 96 R HN 0.422 nan 8.270 nan 0.000 0.459 97 L N -0.401 120.818 121.223 -0.007 0.000 2.307 97 L HA -0.036 4.304 4.340 0.000 0.000 0.211 97 L C 1.878 178.745 176.870 -0.005 0.000 1.099 97 L CA 0.273 55.112 54.840 -0.002 0.000 0.816 97 L CB -0.028 42.033 42.059 0.003 0.000 0.952 97 L HN 0.149 nan 8.230 nan 0.000 0.455 98 L N -0.646 120.570 121.223 -0.012 0.000 2.221 98 L HA 0.184 4.524 4.340 0.000 0.000 0.202 98 L C 0.848 177.715 176.870 -0.005 0.000 1.074 98 L CA 1.172 56.004 54.840 -0.013 0.000 0.795 98 L CB 0.101 42.144 42.059 -0.027 0.000 0.960 98 L HN -0.082 nan 8.230 nan 0.000 0.458 99 L N 0.394 121.614 121.223 -0.005 0.000 2.421 99 L HA 0.353 4.693 4.340 0.000 0.000 0.263 99 L C -1.891 174.977 176.870 -0.004 0.000 1.122 99 L CA -1.864 52.977 54.840 0.001 0.000 0.804 99 L CB 0.023 42.083 42.059 0.001 0.000 1.150 99 L HN -0.010 nan 8.230 nan 0.000 0.457 100 P HA 0.179 nan 4.420 nan 0.000 0.279 100 P C 0.492 177.776 177.300 -0.027 0.000 1.276 100 P CA -0.243 62.849 63.100 -0.013 0.000 0.801 100 P CB 0.630 32.323 31.700 -0.011 0.000 1.127 101 G N 0.677 109.459 108.800 -0.030 0.000 4.103 101 G HA2 -0.386 3.574 3.960 0.000 0.000 0.250 101 G HA3 -0.386 3.574 3.960 0.000 0.000 0.250 101 G C 1.362 176.219 174.900 -0.072 0.000 0.856 101 G CA 1.529 46.604 45.100 -0.043 0.000 0.713 101 G HN 0.590 nan 8.290 nan 0.000 1.486 102 E N -0.022 120.111 120.200 -0.113 0.000 2.171 102 E HA -0.094 4.256 4.350 0.000 0.000 0.197 102 E C 2.606 179.047 176.600 -0.266 0.000 0.997 102 E CA 1.160 57.423 56.400 -0.228 0.000 0.810 102 E CB -0.371 29.162 29.700 -0.280 0.000 0.738 102 E HN 0.451 nan 8.360 nan 0.000 0.467 103 L N -0.375 120.759 121.223 -0.148 0.000 2.046 103 L HA -0.211 4.129 4.340 0.000 0.000 0.208 103 L C 2.407 179.254 176.870 -0.039 0.000 1.077 103 L CA 1.225 56.015 54.840 -0.084 0.000 0.747 103 L CB -0.689 41.353 42.059 -0.029 0.000 0.896 103 L HN 0.325 nan 8.230 nan 0.000 0.432 104 A N 0.292 123.091 122.820 -0.035 0.000 1.851 104 A HA -0.266 4.054 4.320 0.000 0.000 0.216 104 A C 2.251 179.840 177.584 0.008 0.000 1.195 104 A CA 1.972 54.003 52.037 -0.010 0.000 0.622 104 A CB -0.465 18.528 19.000 -0.012 0.000 0.831 104 A HN 0.330 nan 8.150 nan 0.000 0.444 105 K N -0.951 119.448 120.400 -0.003 0.000 2.015 105 K HA -0.230 4.090 4.320 0.000 0.000 0.216 105 K C 1.865 178.563 176.600 0.164 0.000 1.052 105 K CA 2.018 58.339 56.287 0.057 0.000 0.937 105 K CB -0.522 32.005 32.500 0.045 0.000 0.719 105 K HN 0.772 nan 8.250 nan 0.000 0.446 106 H N -0.655 118.418 119.070 0.005 0.000 2.546 106 H HA 0.037 4.593 4.556 0.000 0.000 0.277 106 H C 1.921 177.251 175.328 0.004 0.000 1.004 106 H CA 0.119 56.170 56.048 0.005 0.000 1.231 106 H CB 0.196 29.962 29.762 0.007 0.000 1.382 106 H HN 0.303 nan 8.280 nan 0.000 0.580 107 A N 0.544 123.432 122.820 0.112 0.000 1.903 107 A HA -0.038 4.282 4.320 0.000 0.000 0.213 107 A C 2.485 180.093 177.584 0.039 0.000 1.185 107 A CA 0.498 52.570 52.037 0.058 0.000 0.628 107 A CB -0.491 18.527 19.000 0.031 0.000 0.830 107 A HN 0.177 nan 8.150 nan 0.000 0.446 108 V N 0.104 120.042 119.914 0.041 0.000 2.407 108 V HA -0.211 3.909 4.120 0.000 0.000 0.248 108 V C 2.781 178.893 176.094 0.029 0.000 1.055 108 V CA 2.312 64.629 62.300 0.028 0.000 1.049 108 V CB -0.592 31.247 31.823 0.028 0.000 0.662 108 V HN 0.550 nan 8.190 nan 0.000 0.455 109 S N -0.615 115.110 115.700 0.042 0.000 2.345 109 S HA -0.161 4.309 4.470 0.000 0.000 0.220 109 S C 1.939 176.547 174.600 0.014 0.000 1.031 109 S CA 1.195 59.409 58.200 0.024 0.000 0.996 109 S CB -0.281 62.927 63.200 0.014 0.000 0.882 109 S HN 0.619 nan 8.310 nan 0.000 0.445 110 E N 0.828 121.039 120.200 0.017 0.000 2.209 110 E HA -0.110 4.240 4.350 0.000 0.000 0.196 110 E C 2.142 178.747 176.600 0.008 0.000 0.993 110 E CA 1.003 57.409 56.400 0.010 0.000 0.819 110 E CB -0.523 29.186 29.700 0.014 0.000 0.745 110 E HN 0.545 nan 8.360 nan 0.000 0.477 111 G N 1.279 110.084 108.800 0.009 0.000 2.556 111 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 111 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 111 G C 1.663 176.566 174.900 0.006 0.000 1.258 111 G CA 1.525 46.626 45.100 0.001 0.000 0.811 111 G HN 0.194 nan 8.290 nan 0.000 0.557 112 T N 0.551 115.112 114.554 0.010 0.000 2.649 112 T HA -0.216 4.134 4.350 0.000 0.000 0.268 112 T C 2.215 176.926 174.700 0.019 0.000 1.036 112 T CA 1.857 63.966 62.100 0.015 0.000 1.157 112 T CB -0.235 68.641 68.868 0.015 0.000 0.861 112 T HN 0.401 nan 8.240 nan 0.000 0.445 113 K N 0.807 121.216 120.400 0.016 0.000 2.147 113 K HA 0.015 4.335 4.320 0.000 0.000 0.205 113 K C 2.394 179.011 176.600 0.027 0.000 1.049 113 K CA 1.128 57.425 56.287 0.018 0.000 0.936 113 K CB -0.236 32.269 32.500 0.009 0.000 0.722 113 K HN 0.329 nan 8.250 nan 0.000 0.446 114 A N 0.351 123.185 122.820 0.022 0.000 2.016 114 A HA -0.013 4.307 4.320 0.000 0.000 0.217 114 A C 2.077 179.693 177.584 0.054 0.000 1.162 114 A CA 0.838 52.892 52.037 0.028 0.000 0.662 114 A CB -0.167 18.834 19.000 0.001 0.000 0.812 114 A HN 0.145 nan 8.150 nan 0.000 0.450 115 V N -0.682 119.261 119.914 0.047 0.000 2.239 115 V HA -0.190 3.930 4.120 0.000 0.000 0.242 115 V C 2.706 178.872 176.094 0.120 0.000 1.038 115 V CA 2.440 64.790 62.300 0.083 0.000 1.002 115 V CB -1.226 30.627 31.823 0.050 0.000 0.641 115 V HN 0.539 nan 8.190 nan 0.000 0.449 116 T N -0.137 114.460 114.554 0.072 0.000 2.649 116 T HA -0.349 4.001 4.350 0.000 0.000 0.268 116 T C 1.933 176.671 174.700 0.065 0.000 1.036 116 T CA 2.385 64.520 62.100 0.058 0.000 1.157 116 T CB -0.295 68.594 68.868 0.035 0.000 0.861 116 T HN 0.461 nan 8.240 nan 0.000 0.445 117 K N -0.498 119.946 120.400 0.073 0.000 2.057 117 K HA -0.146 4.174 4.320 0.000 0.000 0.206 117 K C 2.223 178.889 176.600 0.109 0.000 1.050 117 K CA 1.205 57.535 56.287 0.072 0.000 0.935 117 K CB -0.345 32.195 32.500 0.066 0.000 0.715 117 K HN 0.400 nan 8.250 nan 0.000 0.439 118 Y N 1.932 122.235 120.300 0.004 0.000 2.097 118 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 118 Y C 2.097 177.999 175.900 0.004 0.000 1.152 118 Y CA 2.377 60.480 58.100 0.005 0.000 1.136 118 Y CB -0.733 37.730 38.460 0.005 0.000 0.975 118 Y HN 0.063 nan 8.280 nan 0.000 0.498 119 T N -0.439 114.162 114.554 0.080 0.000 2.869 119 T HA -0.190 4.160 4.350 0.000 0.000 0.270 119 T C 1.777 176.424 174.700 -0.089 0.000 1.082 119 T CA 1.646 63.722 62.100 -0.039 0.000 1.123 119 T CB -0.552 68.343 68.868 0.046 0.000 0.856 119 T HN 0.562 nan 8.240 nan 0.000 0.499 120 S N 0.145 115.810 115.700 -0.059 0.000 2.556 120 S HA 0.508 4.978 4.470 0.000 0.000 0.216 120 S C 0.890 175.445 174.600 -0.075 0.000 0.970 120 S CA -0.235 57.933 58.200 -0.054 0.000 0.912 120 S CB 0.229 63.416 63.200 -0.021 0.000 0.790 120 S HN 0.368 nan 8.310 nan 0.000 0.504 121 A N 1.511 124.255 122.820 -0.127 0.000 3.000 121 A HA 0.729 5.049 4.320 0.000 0.000 0.315 121 A C -0.021 177.455 177.584 -0.180 0.000 1.434 121 A CA -0.586 51.376 52.037 -0.125 0.000 1.108 121 A CB -0.186 18.758 19.000 -0.093 0.000 1.171 121 A HN 0.528 nan 8.150 nan 0.000 0.524 122 K N 0.000 120.323 120.400 -0.129 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.215 56.287 -0.121 0.000 0.838 122 K CB 0.000 32.396 32.500 -0.173 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543