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 1tbu_1_A DATA FIRST_RESID 13 DATA SEQUENCE KILELVPLSP TSFVTKYLPX XXXXXXXTFG GTLVSQSLLA SLHTVPLNFF DATA SEQUENCE PTSLHSYFIK GGDPRTKITY HVQNLRNGRN FIHKQVSAYQ HDKLIFTSMI DATA SEQUENCE LFAV 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.560 176.600 -0.066 0.000 0.988 13 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 13 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 14 I N -0.829 119.738 120.570 -0.006 0.000 5.046 14 I HA -0.155 4.014 4.170 -0.003 0.000 0.319 14 I C -0.555 175.595 176.117 0.055 0.000 0.611 14 I CA -0.071 61.228 61.300 -0.002 0.000 1.607 14 I CB -0.089 37.895 38.000 -0.027 0.000 3.211 14 I HN -0.003 nan 8.210 nan 0.000 1.015 15 L N 3.046 124.289 121.223 0.033 0.000 2.998 15 L HA 0.316 4.654 4.340 -0.003 0.000 0.234 15 L C 0.397 177.292 176.870 0.041 0.000 1.350 15 L CA 1.017 55.873 54.840 0.027 0.000 1.202 15 L CB -0.504 41.550 42.059 -0.007 0.000 1.583 15 L HN 0.115 nan 8.230 nan 0.000 0.456 16 E N 0.391 120.647 120.200 0.095 0.000 2.156 16 E HA 0.480 4.829 4.350 -0.003 0.000 0.279 16 E C -0.970 175.715 176.600 0.141 0.000 0.965 16 E CA -0.469 56.003 56.400 0.120 0.000 0.789 16 E CB 1.193 30.990 29.700 0.162 0.000 1.098 16 E HN 0.202 nan 8.360 nan 0.000 0.397 17 L N 3.356 124.666 121.223 0.145 0.000 2.331 17 L HA 0.476 4.814 4.340 -0.003 0.000 0.275 17 L C -0.570 176.444 176.870 0.240 0.000 1.022 17 L CA -1.148 53.815 54.840 0.205 0.000 0.812 17 L CB 1.862 44.038 42.059 0.194 0.000 1.257 17 L HN 0.280 nan 8.230 nan 0.000 0.435 18 V N 3.303 123.351 119.914 0.223 0.000 2.350 18 V HA 0.277 4.396 4.120 -0.003 0.000 0.276 18 V C -2.148 174.043 176.094 0.161 0.000 1.028 18 V CA -1.759 60.635 62.300 0.157 0.000 0.860 18 V CB 1.296 33.165 31.823 0.077 0.000 0.990 18 V HN 0.589 nan 8.190 nan 0.000 0.453 19 P HA 0.216 nan 4.420 nan 0.000 0.268 19 P C 0.342 177.526 177.300 -0.193 0.000 1.204 19 P CA 0.155 63.140 63.100 -0.191 0.000 0.768 19 P CB 0.670 32.286 31.700 -0.140 0.000 0.842 20 L N 1.051 122.097 121.223 -0.296 0.000 2.749 20 L HA 0.224 4.562 4.340 -0.003 0.000 0.242 20 L C 0.858 177.628 176.870 -0.165 0.000 1.103 20 L CA 0.272 55.010 54.840 -0.170 0.000 0.906 20 L CB 0.190 42.176 42.059 -0.121 0.000 1.228 20 L HN 0.508 nan 8.230 nan 0.000 0.517 21 S N -2.789 112.763 115.700 -0.247 0.000 2.669 21 S HA 0.354 4.823 4.470 -0.003 0.000 0.266 21 S C -2.512 171.963 174.600 -0.210 0.000 1.149 21 S CA -0.727 57.373 58.200 -0.167 0.000 0.842 21 S CB 0.685 63.826 63.200 -0.098 0.000 1.160 21 S HN -0.281 nan 8.310 nan 0.000 0.487 22 P HA 0.069 nan 4.420 nan 0.000 0.225 22 P C 0.959 178.243 177.300 -0.027 0.000 1.148 22 P CA 1.834 64.895 63.100 -0.064 0.000 0.779 22 P CB -0.178 31.510 31.700 -0.021 0.000 0.780 23 T N -6.257 108.268 114.554 -0.049 0.000 3.192 23 T HA 0.259 4.607 4.350 -0.003 0.000 0.295 23 T C 0.238 175.012 174.700 0.124 0.000 0.947 23 T CA -0.239 61.931 62.100 0.116 0.000 0.916 23 T CB -0.403 68.549 68.868 0.140 0.000 1.169 23 T HN 0.098 nan 8.240 nan 0.000 0.540 24 S N 0.608 116.162 115.700 -0.244 0.000 2.536 24 S HA 0.853 5.321 4.470 -0.003 0.000 0.287 24 S C -1.481 172.758 174.600 -0.601 0.000 1.101 24 S CA -0.795 57.296 58.200 -0.181 0.000 0.950 24 S CB 1.505 64.702 63.200 -0.006 0.000 1.056 24 S HN 0.206 nan 8.310 nan 0.000 0.481 25 F N 0.483 120.448 119.950 0.024 0.000 2.596 25 F HA 0.561 5.087 4.527 -0.002 0.000 0.311 25 F C -0.459 175.401 175.800 0.100 0.000 1.116 25 F CA -0.955 57.097 58.000 0.087 0.000 0.957 25 F CB 2.196 41.282 39.000 0.143 0.000 1.250 25 F HN 0.630 nan 8.300 nan 0.000 0.444 26 V N -0.910 119.140 119.914 0.226 0.000 2.769 26 V HA 0.735 4.853 4.120 -0.003 0.000 0.312 26 V C 0.032 176.241 176.094 0.192 0.000 1.058 26 V CA -1.118 61.274 62.300 0.154 0.000 0.952 26 V CB 1.411 33.267 31.823 0.055 0.000 1.019 26 V HN 0.825 nan 8.190 nan 0.000 0.445 27 T N -0.442 114.212 114.554 0.167 0.000 2.901 27 T HA 0.226 4.575 4.350 -0.003 0.000 0.301 27 T C 0.691 175.438 174.700 0.078 0.000 1.012 27 T CA -0.051 62.142 62.100 0.155 0.000 1.135 27 T CB 1.297 70.254 68.868 0.148 0.000 0.936 27 T HN 0.963 nan 8.240 nan 0.000 0.539 28 K N 1.772 122.225 120.400 0.087 0.000 2.044 28 K HA 0.016 4.335 4.320 -0.003 0.000 0.204 28 K C -0.272 176.178 176.600 -0.249 0.000 1.045 28 K CA 0.443 56.711 56.287 -0.032 0.000 0.951 28 K CB 0.074 32.635 32.500 0.102 0.000 0.738 28 K HN 0.713 nan 8.250 nan 0.000 0.443 29 Y N 0.872 121.199 120.300 0.046 0.000 2.488 29 Y HA 0.226 4.774 4.550 -0.002 0.000 0.325 29 Y C 0.010 175.933 175.900 0.037 0.000 1.204 29 Y CA -1.399 56.723 58.100 0.037 0.000 1.229 29 Y CB 0.919 39.398 38.460 0.033 0.000 1.274 29 Y HN -0.108 nan 8.280 nan 0.000 0.493 30 L N 4.703 126.040 121.223 0.189 0.000 2.534 30 L HA 0.095 4.433 4.340 -0.003 0.000 0.271 30 L C -1.729 175.208 176.870 0.111 0.000 1.178 30 L CA -1.686 53.221 54.840 0.113 0.000 0.907 30 L CB -1.111 41.008 42.059 0.099 0.000 1.164 30 L HN 0.479 nan 8.230 nan 0.000 0.482 41 F N 2.340 122.293 119.950 0.004 0.000 2.484 41 F HA 0.487 5.013 4.527 -0.003 0.000 0.360 41 F C 1.641 177.452 175.800 0.019 0.000 1.101 41 F CA 0.588 58.593 58.000 0.010 0.000 1.251 41 F CB 0.881 39.883 39.000 0.003 0.000 1.132 41 F HN 0.786 nan 8.300 nan 0.000 0.570 42 G N 3.194 111.654 108.800 -0.567 0.000 2.469 42 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.219 42 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.219 42 G C 1.700 176.588 174.900 -0.020 0.000 1.150 42 G CA 0.840 45.876 45.100 -0.108 0.000 0.763 42 G HN 0.939 nan 8.290 nan 0.000 0.561 43 G N -0.165 108.700 108.800 0.107 0.000 2.422 43 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.218 43 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.218 43 G C 1.828 176.781 174.900 0.088 0.000 1.146 43 G CA 1.701 46.910 45.100 0.182 0.000 0.769 43 G HN 0.400 nan 8.290 nan 0.000 0.547 44 T N 1.255 115.868 114.554 0.098 0.000 2.737 44 T HA -0.047 4.301 4.350 -0.003 0.000 0.265 44 T C 2.318 176.986 174.700 -0.053 0.000 1.038 44 T CA 0.674 62.796 62.100 0.037 0.000 1.144 44 T CB -0.178 68.741 68.868 0.084 0.000 0.866 44 T HN 0.019 nan 8.240 nan 0.000 0.434 45 L N 1.150 122.267 121.223 -0.177 0.000 2.013 45 L HA -0.083 4.255 4.340 -0.003 0.000 0.212 45 L C 2.618 179.265 176.870 -0.371 0.000 1.073 45 L CA 1.444 56.017 54.840 -0.446 0.000 0.753 45 L CB -1.285 40.040 42.059 -1.223 0.000 0.890 45 L HN 0.152 nan 8.230 nan 0.000 0.432 46 V N -1.619 118.149 119.914 -0.243 0.000 2.307 46 V HA -0.223 3.896 4.120 -0.003 0.000 0.245 46 V C 2.468 178.533 176.094 -0.049 0.000 1.045 46 V CA 1.718 64.004 62.300 -0.023 0.000 1.024 46 V CB -0.535 31.317 31.823 0.050 0.000 0.651 46 V HN 0.397 nan 8.190 nan 0.000 0.449 47 S N -0.758 114.901 115.700 -0.069 0.000 2.368 47 S HA -0.223 4.245 4.470 -0.003 0.000 0.224 47 S C 2.007 176.507 174.600 -0.166 0.000 1.029 47 S CA 1.353 59.503 58.200 -0.084 0.000 0.988 47 S CB -0.273 62.898 63.200 -0.048 0.000 0.838 47 S HN 0.625 nan 8.310 nan 0.000 0.462 48 Q N 0.925 120.591 119.800 -0.223 0.000 2.124 48 Q HA -0.112 4.227 4.340 -0.003 0.000 0.202 48 Q C 2.543 178.135 176.000 -0.680 0.000 0.977 48 Q CA 1.664 57.205 55.803 -0.436 0.000 0.850 48 Q CB -0.280 28.203 28.738 -0.424 0.000 0.901 48 Q HN 0.685 nan 8.270 nan 0.000 0.429 49 S N 0.384 115.776 115.700 -0.513 0.000 2.402 49 S HA -0.095 4.374 4.470 -0.003 0.000 0.229 49 S C 1.879 176.363 174.600 -0.193 0.000 1.021 49 S CA 0.440 58.445 58.200 -0.326 0.000 0.974 49 S CB -0.286 62.986 63.200 0.120 0.000 0.800 49 S HN 0.363 nan 8.310 nan 0.000 0.484 50 L N 0.670 121.800 121.223 -0.154 0.000 2.056 50 L HA 0.049 4.388 4.340 -0.003 0.000 0.207 50 L C 2.449 179.217 176.870 -0.170 0.000 1.078 50 L CA 1.429 56.207 54.840 -0.103 0.000 0.749 50 L CB -0.501 41.509 42.059 -0.081 0.000 0.901 50 L HN 0.392 nan 8.230 nan 0.000 0.433 51 L N -0.203 120.857 121.223 -0.271 0.000 2.046 51 L HA -0.195 4.144 4.340 -0.003 0.000 0.208 51 L C 2.879 179.351 176.870 -0.663 0.000 1.077 51 L CA 1.208 55.807 54.840 -0.400 0.000 0.747 51 L CB -0.783 41.071 42.059 -0.342 0.000 0.896 51 L HN 0.295 nan 8.230 nan 0.000 0.432 52 A N 0.297 122.717 122.820 -0.667 0.000 1.892 52 A HA -0.274 4.044 4.320 -0.003 0.000 0.218 52 A C 2.547 179.831 177.584 -0.499 0.000 1.188 52 A CA 2.396 53.890 52.037 -0.905 0.000 0.631 52 A CB -0.883 17.701 19.000 -0.694 0.000 0.822 52 A HN 0.540 nan 8.150 nan 0.000 0.447 53 S N -0.764 114.804 115.700 -0.220 0.000 2.402 53 S HA -0.063 4.405 4.470 -0.003 0.000 0.229 53 S C 1.768 176.334 174.600 -0.056 0.000 1.021 53 S CA 1.312 59.507 58.200 -0.009 0.000 0.974 53 S CB -0.405 62.917 63.200 0.203 0.000 0.800 53 S HN 0.232 nan 8.310 nan 0.000 0.484 54 L N 1.983 123.128 121.223 -0.131 0.000 2.141 54 L HA -0.004 4.335 4.340 -0.003 0.000 0.209 54 L C 2.357 179.158 176.870 -0.115 0.000 1.094 54 L CA 1.684 56.453 54.840 -0.118 0.000 0.763 54 L CB -1.874 40.113 42.059 -0.121 0.000 0.908 54 L HN 0.424 nan 8.230 nan 0.000 0.437 55 H N -0.788 118.237 119.070 -0.075 0.000 2.541 55 H HA -0.053 4.501 4.556 -0.003 0.000 0.289 55 H C 1.701 177.045 175.328 0.027 0.000 1.054 55 H CA 1.424 57.471 56.048 -0.000 0.000 1.250 55 H CB -0.387 29.419 29.762 0.074 0.000 1.369 55 H HN 0.429 nan 8.280 nan 0.000 0.578 56 T N -3.159 111.436 114.554 0.070 0.000 3.084 56 T HA 0.372 4.720 4.350 -0.003 0.000 0.270 56 T C 0.330 174.946 174.700 -0.139 0.000 1.008 56 T CA -0.240 61.870 62.100 0.018 0.000 0.900 56 T CB -0.094 68.813 68.868 0.065 0.000 1.084 56 T HN -0.114 nan 8.240 nan 0.000 0.538 57 V N 2.705 122.479 119.914 -0.233 0.000 2.680 57 V HA 0.540 4.658 4.120 -0.003 0.000 0.309 57 V C -2.421 173.509 176.094 -0.273 0.000 1.052 57 V CA -2.278 59.768 62.300 -0.424 0.000 0.908 57 V CB 2.168 33.500 31.823 -0.818 0.000 1.001 57 V HN 0.201 nan 8.190 nan 0.000 0.431 58 P HA 0.159 nan 4.420 nan 0.000 0.269 58 P C 1.058 178.335 177.300 -0.039 0.000 1.215 58 P CA -0.184 62.875 63.100 -0.069 0.000 0.780 58 P CB 0.567 32.288 31.700 0.036 0.000 0.898 59 L N 1.917 123.118 121.223 -0.036 0.000 2.189 59 L HA -0.195 4.143 4.340 -0.003 0.000 0.214 59 L C 1.489 178.236 176.870 -0.204 0.000 1.097 59 L CA 2.162 56.953 54.840 -0.082 0.000 0.764 59 L CB -0.824 41.233 42.059 -0.004 0.000 0.900 59 L HN 0.617 nan 8.230 nan 0.000 0.436 60 N N -2.093 116.545 118.700 -0.104 0.000 2.370 60 N HA -0.048 4.690 4.740 -0.003 0.000 0.198 60 N C 0.023 175.303 175.510 -0.384 0.000 1.156 60 N CA -0.172 52.777 53.050 -0.168 0.000 0.839 60 N CB 0.123 38.577 38.487 -0.055 0.000 0.989 60 N HN 0.004 nan 8.380 nan 0.000 0.468 61 F N 0.699 120.331 119.950 -0.530 0.000 2.450 61 F HA 0.488 5.014 4.527 -0.001 0.000 0.332 61 F C -0.408 175.069 175.800 -0.538 0.000 1.093 61 F CA -0.876 56.928 58.000 -0.327 0.000 1.003 61 F CB 0.904 39.792 39.000 -0.186 0.000 1.151 61 F HN -0.157 nan 8.300 nan 0.000 0.474 62 F N 2.985 123.188 119.950 0.421 0.000 2.551 62 F HA 0.468 4.995 4.527 -0.000 0.000 0.316 62 F C -2.257 173.729 175.800 0.311 0.000 1.089 62 F CA -2.545 55.662 58.000 0.345 0.000 0.915 62 F CB 1.850 40.945 39.000 0.157 0.000 1.186 62 F HN 0.216 nan 8.300 nan 0.000 0.456 63 P HA 0.053 nan 4.420 nan 0.000 0.267 63 P C 0.420 177.705 177.300 -0.023 0.000 1.209 63 P CA 0.101 63.076 63.100 -0.208 0.000 0.763 63 P CB 0.975 32.503 31.700 -0.286 0.000 0.816 64 T N -0.642 113.896 114.554 -0.027 0.000 3.039 64 T HA 0.139 4.487 4.350 -0.003 0.000 0.250 64 T C 0.733 175.408 174.700 -0.042 0.000 1.052 64 T CA 0.441 62.553 62.100 0.019 0.000 1.125 64 T CB -0.141 68.778 68.868 0.085 0.000 0.908 64 T HN 0.572 nan 8.240 nan 0.000 0.473 65 S N 0.235 115.878 115.700 -0.095 0.000 2.588 65 S HA 0.719 5.187 4.470 -0.003 0.000 0.269 65 S C -1.570 172.899 174.600 -0.219 0.000 1.157 65 S CA -1.080 57.032 58.200 -0.146 0.000 0.824 65 S CB 1.993 65.160 63.200 -0.056 0.000 1.126 65 S HN 0.733 nan 8.310 nan 0.000 0.464 66 L N 1.019 122.005 121.223 -0.396 0.000 2.466 66 L HA 0.708 5.046 4.340 -0.003 0.000 0.258 66 L C -1.952 174.549 176.870 -0.616 0.000 0.973 66 L CA -0.546 54.099 54.840 -0.325 0.000 0.826 66 L CB 2.091 44.018 42.059 -0.220 0.000 1.372 66 L HN 0.996 nan 8.230 nan 0.000 0.409 67 H N 2.826 121.817 119.070 -0.132 0.000 3.108 67 H HA 0.439 4.994 4.556 -0.003 0.000 0.329 67 H C -1.355 173.779 175.328 -0.323 0.000 0.978 67 H CA -0.665 55.263 56.048 -0.201 0.000 1.413 67 H CB 2.148 31.867 29.762 -0.071 0.000 1.670 67 H HN 0.608 nan 8.280 nan 0.000 0.512 68 S N 2.695 118.094 115.700 -0.502 0.000 2.513 68 S HA 0.534 5.002 4.470 -0.003 0.000 0.299 68 S C -1.071 172.915 174.600 -1.025 0.000 1.087 68 S CA -0.659 57.147 58.200 -0.656 0.000 1.012 68 S CB 1.369 64.345 63.200 -0.372 0.000 1.044 68 S HN 0.382 nan 8.310 nan 0.000 0.485 69 Y N 0.907 120.747 120.300 -0.766 0.000 2.338 69 Y HA 0.482 5.030 4.550 -0.002 0.000 0.333 69 Y C -0.843 174.690 175.900 -0.612 0.000 0.968 69 Y CA -0.910 56.909 58.100 -0.467 0.000 1.123 69 Y CB 0.888 39.165 38.460 -0.305 0.000 1.165 69 Y HN 0.570 nan 8.280 nan 0.000 0.452 70 F N 4.282 124.246 119.950 0.023 0.000 2.335 70 F HA 0.353 4.878 4.527 -0.003 0.000 0.365 70 F C 0.848 176.697 175.800 0.082 0.000 1.122 70 F CA -0.177 57.905 58.000 0.138 0.000 1.151 70 F CB 0.337 39.400 39.000 0.105 0.000 1.282 70 F HN 0.549 nan 8.300 nan 0.000 0.513 71 I N 1.472 122.139 120.570 0.161 0.000 2.731 71 I HA 0.028 4.196 4.170 -0.003 0.000 0.260 71 I C 0.636 176.807 176.117 0.090 0.000 1.138 71 I CA 0.584 61.936 61.300 0.086 0.000 1.461 71 I CB 0.176 38.177 38.000 0.001 0.000 1.128 71 I HN 0.385 nan 8.210 nan 0.000 0.438 72 K N 0.552 121.016 120.400 0.107 0.000 2.562 72 K HA 0.418 4.737 4.320 -0.003 0.000 0.267 72 K C -0.546 176.113 176.600 0.100 0.000 0.938 72 K CA -0.709 55.629 56.287 0.085 0.000 0.840 72 K CB 1.604 34.136 32.500 0.055 0.000 1.390 72 K HN -0.007 nan 8.250 nan 0.000 0.428 73 G N 1.081 109.929 108.800 0.080 0.000 2.380 73 G HA2 0.374 4.333 3.960 -0.003 0.000 0.242 73 G HA3 0.374 4.333 3.960 -0.003 0.000 0.242 73 G C 0.157 175.095 174.900 0.064 0.000 1.298 73 G CA -0.054 45.089 45.100 0.071 0.000 0.878 73 G HN 0.657 nan 8.290 nan 0.000 0.542 74 G N 1.162 109.994 108.800 0.053 0.000 2.504 74 G HA2 0.516 4.474 3.960 -0.003 0.000 0.288 74 G HA3 0.516 4.474 3.960 -0.003 0.000 0.288 74 G C -0.468 174.460 174.900 0.046 0.000 1.182 74 G CA -0.491 44.630 45.100 0.034 0.000 0.894 74 G HN 0.747 nan 8.290 nan 0.000 0.521 75 D N 0.443 120.870 120.400 0.045 0.000 2.362 75 D HA 0.352 4.991 4.640 -0.003 0.000 0.247 75 D C -2.453 173.872 176.300 0.042 0.000 1.050 75 D CA -2.043 51.992 54.000 0.058 0.000 0.839 75 D CB 2.576 43.430 40.800 0.089 0.000 1.283 75 D HN 0.079 nan 8.370 nan 0.000 0.477 76 P HA 0.185 nan 4.420 nan 0.000 0.255 76 P C 0.803 178.132 177.300 0.049 0.000 1.248 76 P CA 0.143 63.274 63.100 0.051 0.000 0.807 76 P CB 0.371 32.110 31.700 0.064 0.000 1.150 77 R N -0.778 119.752 120.500 0.051 0.000 2.320 77 R HA 0.194 4.532 4.340 -0.003 0.000 0.211 77 R C 0.062 176.389 176.300 0.045 0.000 0.931 77 R CA 0.550 56.681 56.100 0.052 0.000 1.071 77 R CB -0.198 30.137 30.300 0.060 0.000 1.025 77 R HN 0.152 nan 8.270 nan 0.000 0.495 78 T N 0.934 115.499 114.554 0.018 0.000 2.907 78 T HA 0.223 4.571 4.350 -0.003 0.000 0.292 78 T C -0.522 174.144 174.700 -0.056 0.000 1.043 78 T CA -0.991 61.089 62.100 -0.034 0.000 1.003 78 T CB 2.378 71.161 68.868 -0.141 0.000 1.084 78 T HN 0.098 nan 8.240 nan 0.000 0.483 79 K N 1.747 122.106 120.400 -0.068 0.000 2.202 79 K HA 0.509 4.827 4.320 -0.003 0.000 0.264 79 K C -0.879 175.664 176.600 -0.095 0.000 1.010 79 K CA -0.436 55.820 56.287 -0.051 0.000 0.940 79 K CB 0.537 33.015 32.500 -0.037 0.000 0.983 79 K HN 0.514 nan 8.250 nan 0.000 0.475 80 I N 1.720 122.239 120.570 -0.084 0.000 2.404 80 I HA 0.157 4.326 4.170 -0.003 0.000 0.293 80 I C -0.434 175.549 176.117 -0.224 0.000 0.992 80 I CA -0.808 60.365 61.300 -0.212 0.000 1.149 80 I CB 2.169 39.977 38.000 -0.320 0.000 1.315 80 I HN 0.610 nan 8.210 nan 0.000 0.446 81 T N 5.083 119.488 114.554 -0.248 0.000 2.771 81 T HA 0.492 4.840 4.350 -0.003 0.000 0.281 81 T C -0.869 173.664 174.700 -0.278 0.000 0.982 81 T CA -0.362 61.630 62.100 -0.181 0.000 0.978 81 T CB 0.407 69.203 68.868 -0.119 0.000 0.930 81 T HN 0.174 nan 8.240 nan 0.000 0.447 82 Y N 1.678 121.961 120.300 -0.028 0.000 2.360 82 Y HA 0.460 5.009 4.550 -0.002 0.000 0.337 82 Y C 0.533 176.409 175.900 -0.041 0.000 1.039 82 Y CA -0.815 57.323 58.100 0.063 0.000 1.109 82 Y CB 1.236 39.777 38.460 0.135 0.000 1.201 82 Y HN 0.695 nan 8.280 nan 0.000 0.458 83 H N 1.000 120.317 119.070 0.412 0.000 2.547 83 H HA 0.539 5.094 4.556 -0.003 0.000 0.342 83 H C -1.148 174.353 175.328 0.288 0.000 1.048 83 H CA -0.941 55.290 56.048 0.305 0.000 1.204 83 H CB 1.463 31.359 29.762 0.224 0.000 1.493 83 H HN 0.374 nan 8.280 nan 0.000 0.511 84 V N 4.690 124.838 119.914 0.390 0.000 2.407 84 V HA 0.204 4.322 4.120 -0.003 0.000 0.278 84 V C -0.326 175.893 176.094 0.209 0.000 1.037 84 V CA -0.575 61.895 62.300 0.282 0.000 0.900 84 V CB 1.099 33.089 31.823 0.279 0.000 0.983 84 V HN 0.767 nan 8.190 nan 0.000 0.459 85 Q N 3.288 123.188 119.800 0.166 0.000 2.321 85 Q HA 0.470 4.808 4.340 -0.003 0.000 0.270 85 Q C -0.784 175.273 176.000 0.095 0.000 1.032 85 Q CA -0.794 55.078 55.803 0.115 0.000 0.784 85 Q CB 2.028 30.829 28.738 0.105 0.000 1.264 85 Q HN 0.642 nan 8.270 nan 0.000 0.448 86 N N 2.370 121.110 118.700 0.067 0.000 2.520 86 N HA 0.175 4.914 4.740 -0.003 0.000 0.273 86 N C -0.162 175.383 175.510 0.059 0.000 1.155 86 N CA 0.051 53.133 53.050 0.054 0.000 0.967 86 N CB 0.740 39.238 38.487 0.019 0.000 1.092 86 N HN 0.718 nan 8.380 nan 0.000 0.457 87 L N 1.574 122.846 121.223 0.083 0.000 2.433 87 L HA 0.371 4.710 4.340 -0.003 0.000 0.200 87 L C 0.658 177.565 176.870 0.062 0.000 1.059 87 L CA 0.013 54.906 54.840 0.089 0.000 0.835 87 L CB 0.156 42.300 42.059 0.141 0.000 1.076 87 L HN 0.583 nan 8.230 nan 0.000 0.481 88 R N -0.080 120.449 120.500 0.050 0.000 2.644 88 R HA 0.332 4.671 4.340 -0.003 0.000 0.257 88 R C -1.897 174.370 176.300 -0.055 0.000 1.082 88 R CA -0.452 55.630 56.100 -0.031 0.000 0.927 88 R CB 1.418 31.652 30.300 -0.110 0.000 1.258 88 R HN -0.046 nan 8.270 nan 0.000 0.459 89 N N 0.379 119.048 118.700 -0.052 0.000 2.292 89 N HA 0.808 5.546 4.740 -0.003 0.000 0.303 89 N C -1.120 174.385 175.510 -0.008 0.000 1.140 89 N CA -0.244 52.776 53.050 -0.050 0.000 0.788 89 N CB 2.322 40.772 38.487 -0.062 0.000 1.361 89 N HN 0.767 nan 8.380 nan 0.000 0.489 90 G N -0.837 107.982 108.800 0.032 0.000 2.682 90 G HA2 0.187 4.145 3.960 -0.003 0.000 0.303 90 G HA3 0.187 4.145 3.960 -0.003 0.000 0.303 90 G C -0.233 174.723 174.900 0.095 0.000 1.341 90 G CA -0.521 44.615 45.100 0.061 0.000 0.784 90 G HN 0.437 nan 8.290 nan 0.000 0.497 91 R N -0.420 120.124 120.500 0.073 0.000 2.153 91 R HA 0.030 4.369 4.340 -0.003 0.000 0.218 91 R C 0.780 177.132 176.300 0.087 0.000 1.072 91 R CA 1.197 57.356 56.100 0.100 0.000 0.990 91 R CB -0.170 30.143 30.300 0.022 0.000 0.889 91 R HN 0.422 nan 8.270 nan 0.000 0.452 92 N N -0.771 117.883 118.700 -0.076 0.000 2.368 92 N HA 0.105 4.844 4.740 -0.003 0.000 0.178 92 N C -0.587 174.676 175.510 -0.412 0.000 1.076 92 N CA 0.435 53.232 53.050 -0.422 0.000 0.889 92 N CB 0.598 38.610 38.487 -0.792 0.000 1.040 92 N HN 0.030 nan 8.380 nan 0.000 0.463 93 F N 0.158 120.310 119.950 0.337 0.000 2.578 93 F HA 0.559 5.084 4.527 -0.003 0.000 0.311 93 F C -0.589 175.339 175.800 0.213 0.000 1.094 93 F CA -1.021 57.170 58.000 0.318 0.000 0.923 93 F CB 2.303 41.394 39.000 0.151 0.000 1.230 93 F HN -0.370 nan 8.300 nan 0.000 0.450 94 I N 1.988 122.828 120.570 0.450 0.000 2.499 94 I HA 0.311 4.480 4.170 -0.003 0.000 0.288 94 I C -0.993 175.414 176.117 0.482 0.000 1.048 94 I CA -0.516 60.894 61.300 0.183 0.000 1.062 94 I CB 2.138 40.014 38.000 -0.207 0.000 1.238 94 I HN 0.629 nan 8.210 nan 0.000 0.426 95 H N 5.721 124.899 119.070 0.181 0.000 2.476 95 H HA 0.480 5.034 4.556 -0.003 0.000 0.328 95 H C -0.754 174.665 175.328 0.152 0.000 1.073 95 H CA -1.154 55.001 56.048 0.179 0.000 1.229 95 H CB 1.547 31.369 29.762 0.100 0.000 1.432 95 H HN 0.236 nan 8.280 nan 0.000 0.477 96 K N 2.570 123.161 120.400 0.318 0.000 2.328 96 K HA 0.244 4.562 4.320 -0.003 0.000 0.246 96 K C -0.576 176.127 176.600 0.171 0.000 0.955 96 K CA -0.764 55.658 56.287 0.226 0.000 0.817 96 K CB 2.930 35.588 32.500 0.263 0.000 1.208 96 K HN 0.636 nan 8.250 nan 0.000 0.432 97 Q N 1.149 121.032 119.800 0.139 0.000 2.312 97 Q HA 0.503 4.842 4.340 -0.003 0.000 0.263 97 Q C -1.380 174.709 176.000 0.148 0.000 0.995 97 Q CA -0.754 55.119 55.803 0.116 0.000 0.853 97 Q CB 1.688 30.474 28.738 0.081 0.000 1.300 97 Q HN 0.287 nan 8.270 nan 0.000 0.448 98 V N 2.906 122.911 119.914 0.150 0.000 2.444 98 V HA 0.441 4.559 4.120 -0.003 0.000 0.294 98 V C -0.700 175.531 176.094 0.228 0.000 1.022 98 V CA -0.627 61.803 62.300 0.216 0.000 0.850 98 V CB 1.705 33.656 31.823 0.214 0.000 0.992 98 V HN 0.796 nan 8.190 nan 0.000 0.426 99 S N 3.060 118.926 115.700 0.278 0.000 2.537 99 S HA 0.870 5.339 4.470 -0.003 0.000 0.301 99 S C -0.040 174.704 174.600 0.240 0.000 1.092 99 S CA -0.470 57.855 58.200 0.208 0.000 1.048 99 S CB 1.860 65.177 63.200 0.195 0.000 1.053 99 S HN 1.050 nan 8.310 nan 0.000 0.501 100 A N 2.372 125.212 122.820 0.033 0.000 2.343 100 A HA 0.792 5.111 4.320 -0.003 0.000 0.316 100 A C -1.721 175.703 177.584 -0.265 0.000 1.104 100 A CA -0.494 51.456 52.037 -0.145 0.000 0.768 100 A CB 0.554 19.459 19.000 -0.159 0.000 1.213 100 A HN 0.748 nan 8.150 nan 0.000 0.456 101 Y N 0.417 120.629 120.300 -0.147 0.000 2.462 101 Y HA 0.574 5.123 4.550 -0.003 0.000 0.346 101 Y C 0.214 176.033 175.900 -0.136 0.000 0.976 101 Y CA -0.279 57.779 58.100 -0.069 0.000 1.044 101 Y CB 2.471 40.936 38.460 0.009 0.000 1.230 101 Y HN 0.691 nan 8.280 nan 0.000 0.455 102 Q N 1.716 121.538 119.800 0.037 0.000 2.285 102 Q HA 0.308 4.647 4.340 -0.003 0.000 0.269 102 Q C -1.148 174.820 176.000 -0.052 0.000 1.030 102 Q CA -0.843 54.875 55.803 -0.142 0.000 0.788 102 Q CB 1.529 30.140 28.738 -0.212 0.000 1.266 102 Q HN 0.921 nan 8.270 nan 0.000 0.438 103 H N 1.371 120.484 119.070 0.071 0.000 2.770 103 H HA -0.195 4.360 4.556 -0.002 0.000 0.309 103 H C -0.809 174.570 175.328 0.084 0.000 1.206 103 H CA 0.510 56.594 56.048 0.061 0.000 1.147 103 H CB -1.043 28.748 29.762 0.047 0.000 1.422 103 H HN 0.807 nan 8.280 nan 0.000 0.420 104 D N -0.989 119.524 120.400 0.189 0.000 2.945 104 D HA -0.177 4.462 4.640 -0.003 0.000 0.225 104 D C -0.108 176.356 176.300 0.273 0.000 1.158 104 D CA 1.410 55.517 54.000 0.178 0.000 0.805 104 D CB -0.412 40.450 40.800 0.103 0.000 1.098 104 D HN 0.638 nan 8.370 nan 0.000 0.426 105 K N 0.065 120.653 120.400 0.313 0.000 2.397 105 K HA 0.429 4.747 4.320 -0.003 0.000 0.253 105 K C -0.285 176.352 176.600 0.062 0.000 0.932 105 K CA -1.156 55.261 56.287 0.216 0.000 0.795 105 K CB 2.501 35.084 32.500 0.138 0.000 1.159 105 K HN -0.058 nan 8.250 nan 0.000 0.424 106 L N 5.220 126.360 121.223 -0.138 0.000 2.418 106 L HA 0.128 4.466 4.340 -0.003 0.000 0.274 106 L C 0.708 177.448 176.870 -0.217 0.000 1.135 106 L CA 0.564 55.086 54.840 -0.530 0.000 0.870 106 L CB 0.137 41.939 42.059 -0.428 0.000 1.154 106 L HN 0.765 nan 8.230 nan 0.000 0.462 107 I N 2.261 122.720 120.570 -0.185 0.000 4.187 107 I HA 0.467 4.636 4.170 -0.003 0.000 0.326 107 I C -0.222 175.956 176.117 0.102 0.000 1.302 107 I CA -0.206 61.084 61.300 -0.017 0.000 1.196 107 I CB 0.336 38.338 38.000 0.004 0.000 1.095 107 I HN 0.470 nan 8.210 nan 0.000 0.411 108 F N 0.676 120.526 119.950 -0.167 0.000 2.680 108 F HA 0.566 5.091 4.527 -0.003 0.000 0.315 108 F C -1.223 174.507 175.800 -0.116 0.000 1.099 108 F CA -0.389 57.523 58.000 -0.146 0.000 1.033 108 F CB 1.512 40.423 39.000 -0.148 0.000 1.285 108 F HN -0.091 nan 8.300 nan 0.000 0.457 109 T N 3.291 117.396 114.554 -0.750 0.000 2.916 109 T HA 0.708 5.056 4.350 -0.003 0.000 0.305 109 T C -1.814 172.572 174.700 -0.523 0.000 1.119 109 T CA -0.268 61.578 62.100 -0.423 0.000 1.008 109 T CB 1.594 70.346 68.868 -0.194 0.000 1.129 109 T HN 0.967 nan 8.240 nan 0.000 0.480 110 S N 4.307 119.890 115.700 -0.196 0.000 2.547 110 S HA 0.671 5.139 4.470 -0.003 0.000 0.281 110 S C -0.822 173.803 174.600 0.042 0.000 1.118 110 S CA -0.825 57.320 58.200 -0.092 0.000 0.947 110 S CB 1.484 64.662 63.200 -0.038 0.000 1.053 110 S HN 0.878 nan 8.310 nan 0.000 0.482 111 M N 5.523 125.178 119.600 0.093 0.000 2.180 111 M HA 0.543 5.021 4.480 -0.003 0.000 0.350 111 M C -1.641 174.702 176.300 0.071 0.000 1.125 111 M CA -0.558 54.793 55.300 0.085 0.000 1.031 111 M CB 0.438 33.078 32.600 0.067 0.000 1.623 111 M HN 0.666 nan 8.290 nan 0.000 0.451 112 I N 5.814 126.411 120.570 0.045 0.000 2.406 112 I HA 0.342 4.510 4.170 -0.003 0.000 0.290 112 I C -1.335 174.730 176.117 -0.087 0.000 0.999 112 I CA -0.956 60.294 61.300 -0.084 0.000 1.124 112 I CB 1.742 39.669 38.000 -0.122 0.000 1.289 112 I HN 0.541 nan 8.210 nan 0.000 0.441 113 L N 6.761 127.867 121.223 -0.194 0.000 2.307 113 L HA 0.546 4.884 4.340 -0.003 0.000 0.284 113 L C -0.731 176.096 176.870 -0.071 0.000 1.023 113 L CA 0.043 54.862 54.840 -0.036 0.000 0.810 113 L CB 0.844 42.843 42.059 -0.099 0.000 1.231 113 L HN 0.301 nan 8.230 nan 0.000 0.423 114 F N 1.359 121.484 119.950 0.290 0.000 2.561 114 F HA 0.869 5.394 4.527 -0.003 0.000 0.321 114 F C 0.261 176.370 175.800 0.516 0.000 1.065 114 F CA -0.702 57.505 58.000 0.344 0.000 0.934 114 F CB 2.053 41.239 39.000 0.311 0.000 1.215 114 F HN 0.499 nan 8.300 nan 0.000 0.471 115 A N 1.329 124.530 122.820 0.636 0.000 2.454 115 A HA 0.755 5.074 4.320 -0.003 0.000 0.302 115 A C -1.193 176.432 177.584 0.069 0.000 1.079 115 A CA -0.777 51.535 52.037 0.459 0.000 0.731 115 A CB 1.580 20.846 19.000 0.444 0.000 1.299 115 A HN 0.645 nan 8.150 nan 0.000 0.413 116 V N 0.000 119.690 119.914 -0.373 0.000 2.409 116 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 116 V CA 0.000 61.830 62.300 -0.784 0.000 1.235 116 V CB 0.000 31.268 31.823 -0.925 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556