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 3ia3_1_C DATA FIRST_RESID 2 DATA SEQUENCE ALLKANKDLI SAGLKEFSVL LNQQVFNDPL VSEEDMVTVV EDWMNFYINY DATA SEQUENCE YRQQVTGEPQ ERDKALQELR QELNTLANPF LAKYRDFLKS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 L N -0.093 121.117 121.223 -0.021 0.000 2.456 3 L HA 0.401 4.741 4.340 -0.000 0.000 0.224 3 L C 0.695 177.553 176.870 -0.020 0.000 1.148 3 L CA 1.387 56.215 54.840 -0.021 0.000 0.825 3 L CB -1.841 40.203 42.059 -0.025 0.000 0.937 3 L HN 0.750 nan 8.230 nan 0.000 0.450 4 L N -1.652 119.558 121.223 -0.021 0.000 2.808 4 L HA 0.065 4.405 4.340 -0.000 0.000 0.317 4 L C 0.228 177.086 176.870 -0.020 0.000 0.756 4 L CA -0.099 54.730 54.840 -0.019 0.000 1.128 4 L CB 0.375 42.423 42.059 -0.020 0.000 1.726 4 L HN -0.172 nan 8.230 nan 0.000 0.343 5 K N 0.011 120.399 120.400 -0.019 0.000 2.412 5 K HA 0.441 4.761 4.320 -0.000 0.000 0.201 5 K C 1.335 177.923 176.600 -0.021 0.000 1.275 5 K CA 1.187 57.464 56.287 -0.018 0.000 0.910 5 K CB 0.042 32.534 32.500 -0.013 0.000 1.346 5 K HN 0.578 nan 8.250 nan 0.000 0.490 6 A N 1.493 124.302 122.820 -0.018 0.000 1.917 6 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 6 A C 1.203 178.770 177.584 -0.029 0.000 1.182 6 A CA 1.897 53.924 52.037 -0.017 0.000 0.633 6 A CB -0.735 18.257 19.000 -0.013 0.000 0.819 6 A HN 0.464 nan 8.150 nan 0.000 0.448 7 N N -1.090 117.588 118.700 -0.037 0.000 2.375 7 N HA 0.059 4.799 4.740 -0.000 0.000 0.220 7 N C 0.890 176.360 175.510 -0.068 0.000 1.170 7 N CA 0.584 53.598 53.050 -0.059 0.000 0.833 7 N CB 0.756 39.212 38.487 -0.052 0.000 1.069 7 N HN 0.485 nan 8.380 nan 0.000 0.479 8 K N 0.544 120.911 120.400 -0.054 0.000 2.403 8 K HA 0.143 4.463 4.320 -0.000 0.000 0.199 8 K C 0.837 177.407 176.600 -0.051 0.000 1.199 8 K CA 0.662 56.919 56.287 -0.051 0.000 0.924 8 K CB 0.518 32.998 32.500 -0.034 0.000 1.137 8 K HN -0.110 nan 8.250 nan 0.000 0.510 9 D N 0.497 120.873 120.400 -0.040 0.000 2.333 9 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 9 D C 1.522 177.798 176.300 -0.039 0.000 0.984 9 D CA 0.358 54.342 54.000 -0.027 0.000 0.873 9 D CB 0.331 41.125 40.800 -0.010 0.000 0.935 9 D HN 0.090 nan 8.370 nan 0.000 0.521 10 L N 1.123 122.302 121.223 -0.072 0.000 2.022 10 L HA 0.043 4.382 4.340 -0.000 0.000 0.204 10 L C 2.256 178.955 176.870 -0.285 0.000 1.076 10 L CA 1.122 55.880 54.840 -0.136 0.000 0.749 10 L CB -0.631 41.346 42.059 -0.137 0.000 0.903 10 L HN -0.131 nan 8.230 nan 0.000 0.439 11 I N -0.990 119.419 120.570 -0.268 0.000 2.381 11 I HA -0.358 3.812 4.170 -0.000 0.000 0.255 11 I C 2.573 178.584 176.117 -0.177 0.000 1.140 11 I CA 1.618 62.756 61.300 -0.270 0.000 1.404 11 I CB -0.365 37.532 38.000 -0.171 0.000 1.075 11 I HN 0.365 nan 8.210 nan 0.000 0.433 12 S N 0.105 115.738 115.700 -0.111 0.000 2.406 12 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 12 S C 2.188 176.776 174.600 -0.019 0.000 1.030 12 S CA 0.956 59.123 58.200 -0.054 0.000 0.958 12 S CB -0.029 63.151 63.200 -0.033 0.000 0.811 12 S HN 0.459 nan 8.310 nan 0.000 0.489 13 A N 1.029 123.843 122.820 -0.009 0.000 1.902 13 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 13 A C 2.269 179.935 177.584 0.137 0.000 1.181 13 A CA 1.789 53.866 52.037 0.066 0.000 0.623 13 A CB -1.623 17.439 19.000 0.104 0.000 0.818 13 A HN 0.603 nan 8.150 nan 0.000 0.443 14 G N -0.106 108.755 108.800 0.103 0.000 2.453 14 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 14 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 14 G C 1.449 176.474 174.900 0.208 0.000 1.201 14 G CA 0.939 46.216 45.100 0.296 0.000 0.784 14 G HN 0.414 nan 8.290 nan 0.000 0.545 15 L N 0.209 121.460 121.223 0.047 0.000 2.450 15 L HA -0.111 4.229 4.340 -0.000 0.000 0.225 15 L C 2.720 179.645 176.870 0.092 0.000 1.145 15 L CA 1.211 56.071 54.840 0.033 0.000 0.801 15 L CB -0.237 41.811 42.059 -0.019 0.000 0.924 15 L HN 0.313 nan 8.230 nan 0.000 0.447 16 K N 0.413 120.871 120.400 0.098 0.000 2.020 16 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 16 K C 1.863 178.519 176.600 0.092 0.000 1.038 16 K CA 0.801 57.134 56.287 0.077 0.000 0.947 16 K CB 0.049 32.588 32.500 0.064 0.000 0.744 16 K HN 0.152 nan 8.250 nan 0.000 0.442 17 E N -0.201 120.089 120.200 0.150 0.000 2.209 17 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 17 E C 1.667 178.368 176.600 0.167 0.000 0.993 17 E CA 1.080 57.575 56.400 0.158 0.000 0.819 17 E CB -0.123 29.708 29.700 0.218 0.000 0.745 17 E HN 0.292 nan 8.360 nan 0.000 0.477 18 F N 0.591 120.537 119.950 -0.006 0.000 2.325 18 F HA -0.076 4.450 4.527 -0.000 0.000 0.299 18 F C 2.160 177.820 175.800 -0.234 0.000 1.090 18 F CA 0.842 58.667 58.000 -0.292 0.000 1.392 18 F CB 0.177 38.849 39.000 -0.548 0.000 1.053 18 F HN -0.157 nan 8.300 nan 0.000 0.521 19 S N -0.518 115.135 115.700 -0.078 0.000 2.371 19 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 19 S C 2.217 176.694 174.600 -0.205 0.000 1.029 19 S CA 1.071 59.191 58.200 -0.133 0.000 0.978 19 S CB -0.524 62.663 63.200 -0.021 0.000 0.833 19 S HN 0.324 nan 8.310 nan 0.000 0.466 20 V N 2.085 121.908 119.914 -0.151 0.000 2.490 20 V HA -0.091 4.029 4.120 -0.000 0.000 0.250 20 V C 1.855 177.800 176.094 -0.248 0.000 1.061 20 V CA 1.393 63.602 62.300 -0.151 0.000 1.064 20 V CB -0.386 31.381 31.823 -0.093 0.000 0.670 20 V HN 0.495 nan 8.190 nan 0.000 0.461 21 L N -0.863 120.136 121.223 -0.374 0.000 1.994 21 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 21 L C 2.395 178.882 176.870 -0.638 0.000 1.071 21 L CA 2.153 56.659 54.840 -0.557 0.000 0.745 21 L CB -0.176 41.403 42.059 -0.800 0.000 0.892 21 L HN 0.319 nan 8.230 nan 0.000 0.431 22 L N -0.245 120.540 121.223 -0.731 0.000 2.056 22 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 22 L C 2.240 178.931 176.870 -0.298 0.000 1.078 22 L CA 1.063 55.492 54.840 -0.686 0.000 0.749 22 L CB -0.660 40.993 42.059 -0.677 0.000 0.901 22 L HN 0.381 nan 8.230 nan 0.000 0.433 23 N N 0.272 118.842 118.700 -0.217 0.000 2.396 23 N HA -0.170 4.569 4.740 -0.000 0.000 0.180 23 N C 1.731 177.168 175.510 -0.122 0.000 1.028 23 N CA 0.986 53.967 53.050 -0.116 0.000 0.893 23 N CB -0.076 38.357 38.487 -0.089 0.000 0.967 23 N HN 0.596 nan 8.380 nan 0.000 0.440 24 Q N -0.069 119.636 119.800 -0.158 0.000 2.444 24 Q HA 0.072 4.412 4.340 -0.000 0.000 0.206 24 Q C 0.036 175.962 176.000 -0.123 0.000 0.948 24 Q CA 0.255 55.979 55.803 -0.133 0.000 0.946 24 Q CB 0.183 28.838 28.738 -0.139 0.000 1.027 24 Q HN 0.058 nan 8.270 nan 0.000 0.513 25 Q N 1.631 121.358 119.800 -0.122 0.000 2.327 25 Q HA 0.276 4.616 4.340 -0.000 0.000 0.254 25 Q C -0.390 175.508 176.000 -0.170 0.000 0.952 25 Q CA -0.071 55.699 55.803 -0.054 0.000 0.884 25 Q CB 1.812 30.628 28.738 0.130 0.000 1.224 25 Q HN 0.281 nan 8.270 nan 0.000 0.422 26 V N -0.661 119.166 119.914 -0.145 0.000 2.735 26 V HA 0.496 4.616 4.120 -0.000 0.000 0.310 26 V C -0.584 175.444 176.094 -0.111 0.000 1.061 26 V CA -0.950 61.202 62.300 -0.247 0.000 0.913 26 V CB 1.448 33.202 31.823 -0.114 0.000 1.005 26 V HN 0.482 nan 8.190 nan 0.000 0.428 27 F N 3.354 123.157 119.950 -0.245 0.000 2.660 27 F HA 0.493 5.020 4.527 -0.000 0.000 0.342 27 F C 0.830 176.492 175.800 -0.230 0.000 1.195 27 F CA -1.143 56.632 58.000 -0.376 0.000 1.300 27 F CB -1.249 37.209 39.000 -0.903 0.000 1.616 27 F HN 0.549 nan 8.300 nan 0.000 0.592 28 N N 0.463 119.208 118.700 0.076 0.000 2.379 28 N HA 0.090 4.830 4.740 -0.000 0.000 0.260 28 N C 0.024 175.588 175.510 0.090 0.000 1.254 28 N CA -0.312 52.785 53.050 0.079 0.000 0.958 28 N CB 0.823 39.343 38.487 0.055 0.000 1.208 28 N HN 0.228 nan 8.380 nan 0.000 0.532 29 D N 0.633 121.085 120.400 0.087 0.000 2.313 29 D HA 0.295 4.935 4.640 -0.000 0.000 0.247 29 D C -1.848 174.487 176.300 0.058 0.000 1.094 29 D CA -0.563 53.484 54.000 0.079 0.000 0.925 29 D CB 0.469 41.312 40.800 0.073 0.000 1.188 29 D HN 0.236 nan 8.370 nan 0.000 0.430 30 P HA 0.255 nan 4.420 nan 0.000 0.278 30 P C -0.573 176.767 177.300 0.066 0.000 1.238 30 P CA -0.364 62.768 63.100 0.053 0.000 0.794 30 P CB 0.750 32.473 31.700 0.038 0.000 0.955 31 L N 2.172 123.443 121.223 0.081 0.000 2.265 31 L HA 0.338 4.678 4.340 -0.000 0.000 0.288 31 L C 0.311 177.235 176.870 0.090 0.000 1.058 31 L CA -0.893 54.013 54.840 0.111 0.000 0.809 31 L CB 1.322 43.458 42.059 0.129 0.000 1.179 31 L HN 0.173 nan 8.230 nan 0.000 0.429 32 V N 4.201 124.181 119.914 0.111 0.000 2.498 32 V HA 0.215 4.335 4.120 -0.000 0.000 0.279 32 V C 0.634 176.781 176.094 0.088 0.000 1.048 32 V CA -0.502 61.843 62.300 0.075 0.000 0.967 32 V CB 1.728 33.575 31.823 0.041 0.000 0.988 32 V HN 0.974 nan 8.190 nan 0.000 0.473 33 S N 3.872 119.590 115.700 0.031 0.000 2.553 33 S HA -0.082 4.388 4.470 -0.000 0.000 0.293 33 S C 1.152 175.754 174.600 0.002 0.000 1.296 33 S CA 0.848 59.046 58.200 -0.003 0.000 1.046 33 S CB 0.273 63.468 63.200 -0.009 0.000 0.810 33 S HN 0.983 nan 8.310 nan 0.000 0.505 34 E N 1.784 121.949 120.200 -0.058 0.000 2.048 34 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 34 E C 1.791 178.392 176.600 0.001 0.000 1.021 34 E CA 2.092 58.454 56.400 -0.063 0.000 0.825 34 E CB -0.293 29.349 29.700 -0.097 0.000 0.756 34 E HN 0.880 nan 8.360 nan 0.000 0.454 35 E N 0.353 120.547 120.200 -0.009 0.000 2.035 35 E HA -0.242 4.108 4.350 -0.000 0.000 0.204 35 E C 2.006 178.606 176.600 0.000 0.000 1.025 35 E CA 1.622 58.021 56.400 -0.002 0.000 0.835 35 E CB -0.243 29.453 29.700 -0.008 0.000 0.764 35 E HN 0.366 nan 8.360 nan 0.000 0.457 36 D N 0.376 120.774 120.400 -0.003 0.000 2.172 36 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 36 D C 1.890 178.169 176.300 -0.035 0.000 0.999 36 D CA 1.195 55.184 54.000 -0.018 0.000 0.856 36 D CB -0.281 40.511 40.800 -0.014 0.000 0.934 36 D HN 0.108 nan 8.370 nan 0.000 0.453 37 M N 0.633 120.235 119.600 0.004 0.000 2.117 37 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 37 M C 1.994 178.270 176.300 -0.040 0.000 1.065 37 M CA 1.183 56.472 55.300 -0.018 0.000 1.114 37 M CB -0.452 32.222 32.600 0.124 0.000 1.361 37 M HN -0.127 nan 8.290 nan 0.000 0.408 38 V N -0.309 119.613 119.914 0.013 0.000 2.252 38 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 38 V C 2.276 178.356 176.094 -0.023 0.000 1.056 38 V CA 2.446 64.761 62.300 0.026 0.000 1.022 38 V CB -1.707 30.137 31.823 0.035 0.000 0.641 38 V HN 0.560 nan 8.190 nan 0.000 0.445 39 T N 0.262 114.790 114.554 -0.043 0.000 2.721 39 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 39 T C 1.850 176.467 174.700 -0.138 0.000 1.038 39 T CA 1.869 63.932 62.100 -0.061 0.000 1.145 39 T CB -0.288 68.549 68.868 -0.053 0.000 0.858 39 T HN 0.330 nan 8.240 nan 0.000 0.459 40 V N 0.750 120.510 119.914 -0.256 0.000 2.244 40 V HA -0.136 3.984 4.120 -0.000 0.000 0.244 40 V C 2.616 178.283 176.094 -0.711 0.000 1.042 40 V CA 1.339 63.312 62.300 -0.546 0.000 1.006 40 V CB -0.974 30.411 31.823 -0.730 0.000 0.641 40 V HN 0.286 nan 8.190 nan 0.000 0.446 41 V N -0.093 119.497 119.914 -0.540 0.000 2.282 41 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 41 V C 2.717 178.891 176.094 0.133 0.000 1.057 41 V CA 2.160 64.423 62.300 -0.062 0.000 1.032 41 V CB -0.699 31.246 31.823 0.204 0.000 0.645 41 V HN 0.564 nan 8.190 nan 0.000 0.447 42 E N -0.116 120.112 120.200 0.047 0.000 2.070 42 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 42 E C 1.993 178.664 176.600 0.118 0.000 1.004 42 E CA 1.770 58.221 56.400 0.085 0.000 0.805 42 E CB -0.425 29.299 29.700 0.040 0.000 0.744 42 E HN 0.607 nan 8.360 nan 0.000 0.451 43 D N -0.918 119.511 120.400 0.048 0.000 2.264 43 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 43 D C 1.631 178.123 176.300 0.320 0.000 0.966 43 D CA 0.369 54.433 54.000 0.107 0.000 0.864 43 D CB -0.164 40.632 40.800 -0.006 0.000 0.933 43 D HN 0.269 nan 8.370 nan 0.000 0.499 44 W N 0.479 121.929 121.300 0.250 0.000 2.409 44 W HA 0.073 4.733 4.660 -0.000 0.000 0.299 44 W C 2.205 179.029 176.519 0.508 0.000 1.203 44 W CA 0.346 57.934 57.345 0.405 0.000 1.298 44 W CB -0.933 28.732 29.460 0.340 0.000 1.127 44 W HN 0.063 nan 8.180 nan 0.000 0.528 45 M N -0.033 119.891 119.600 0.540 0.000 2.064 45 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 45 M C 1.540 178.012 176.300 0.287 0.000 1.073 45 M CA 1.715 57.178 55.300 0.272 0.000 1.124 45 M CB -1.205 31.450 32.600 0.092 0.000 1.326 45 M HN -0.035 nan 8.290 nan 0.000 0.410 46 N N -0.180 118.676 118.700 0.260 0.000 2.586 46 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 46 N C 1.354 177.050 175.510 0.310 0.000 1.085 46 N CA 0.831 54.015 53.050 0.223 0.000 0.921 46 N CB -0.152 38.442 38.487 0.178 0.000 0.954 46 N HN 0.354 nan 8.380 nan 0.000 0.448 47 F N -0.275 119.833 119.950 0.263 0.000 2.208 47 F HA -0.042 4.485 4.527 0.000 0.000 0.282 47 F C 1.744 177.687 175.800 0.238 0.000 1.071 47 F CA 0.306 58.445 58.000 0.232 0.000 1.228 47 F CB -0.268 38.892 39.000 0.268 0.000 1.088 47 F HN -0.136 nan 8.300 nan 0.000 0.512 48 Y N 1.717 121.766 120.300 -0.418 0.000 2.040 48 Y HA -0.314 4.236 4.550 -0.000 0.000 0.275 48 Y C 2.436 178.296 175.900 -0.066 0.000 1.171 48 Y CA 2.313 60.148 58.100 -0.441 0.000 1.123 48 Y CB -0.964 37.426 38.460 -0.117 0.000 0.963 48 Y HN 0.121 nan 8.280 nan 0.000 0.493 49 I N 0.097 120.784 120.570 0.196 0.000 2.118 49 I HA -0.403 3.767 4.170 -0.000 0.000 0.241 49 I C 1.872 178.058 176.117 0.115 0.000 1.070 49 I CA 1.954 63.348 61.300 0.157 0.000 1.327 49 I CB -0.622 37.443 38.000 0.109 0.000 1.034 49 I HN 0.342 nan 8.210 nan 0.000 0.405 50 N N -0.643 118.127 118.700 0.117 0.000 2.513 50 N HA -0.233 4.507 4.740 -0.000 0.000 0.187 50 N C 1.678 177.237 175.510 0.082 0.000 1.056 50 N CA 0.874 53.988 53.050 0.107 0.000 0.907 50 N CB -0.006 38.574 38.487 0.155 0.000 0.954 50 N HN 0.454 nan 8.380 nan 0.000 0.445 51 Y N -0.193 120.035 120.300 -0.120 0.000 2.266 51 Y HA -0.036 4.514 4.550 -0.000 0.000 0.294 51 Y C 1.595 177.382 175.900 -0.189 0.000 1.127 51 Y CA 0.826 58.787 58.100 -0.232 0.000 1.140 51 Y CB -0.348 37.760 38.460 -0.586 0.000 1.071 51 Y HN -0.092 nan 8.280 nan 0.000 0.525 52 Y N 1.306 121.482 120.300 -0.205 0.000 2.483 52 Y HA -0.069 4.481 4.550 0.000 0.000 0.291 52 Y C 2.132 177.907 175.900 -0.208 0.000 1.143 52 Y CA 1.307 59.251 58.100 -0.261 0.000 1.289 52 Y CB -0.465 37.984 38.460 -0.019 0.000 0.983 52 Y HN 0.122 nan 8.280 nan 0.000 0.556 53 R N 0.536 121.034 120.500 -0.002 0.000 2.389 53 R HA -0.086 4.254 4.340 -0.000 0.000 0.210 53 R C 0.651 176.912 176.300 -0.066 0.000 1.157 53 R CA 0.428 56.520 56.100 -0.013 0.000 1.169 53 R CB 0.043 30.348 30.300 0.008 0.000 1.004 53 R HN 0.281 nan 8.270 nan 0.000 0.482 54 Q N -1.415 118.300 119.800 -0.142 0.000 2.459 54 Q HA 0.055 4.395 4.340 -0.000 0.000 0.260 54 Q C 1.385 177.300 176.000 -0.142 0.000 0.828 54 Q CA 0.188 55.896 55.803 -0.157 0.000 0.987 54 Q CB 0.284 28.878 28.738 -0.241 0.000 1.216 54 Q HN 0.257 nan 8.270 nan 0.000 0.558 55 Q N 1.005 120.707 119.800 -0.163 0.000 2.187 55 Q HA 0.053 4.393 4.340 -0.000 0.000 0.199 55 Q C 1.096 177.088 176.000 -0.014 0.000 0.957 55 Q CA 0.402 56.164 55.803 -0.069 0.000 0.857 55 Q CB -0.398 28.352 28.738 0.020 0.000 0.929 55 Q HN 0.307 nan 8.270 nan 0.000 0.453 56 V N -0.232 119.677 119.914 -0.009 0.000 2.872 56 V HA 0.344 4.464 4.120 -0.000 0.000 0.307 56 V C 0.448 176.529 176.094 -0.020 0.000 1.072 56 V CA 0.072 62.363 62.300 -0.015 0.000 1.148 56 V CB 0.686 32.499 31.823 -0.016 0.000 0.954 56 V HN 0.136 nan 8.190 nan 0.000 0.490 57 T N 1.716 116.259 114.554 -0.019 0.000 2.645 57 T HA 0.823 5.173 4.350 -0.000 0.000 0.273 57 T C 0.252 174.942 174.700 -0.016 0.000 0.960 57 T CA 0.862 62.952 62.100 -0.017 0.000 1.051 57 T CB 1.131 69.991 68.868 -0.015 0.000 1.366 57 T HN 2.639 nan 8.240 nan 0.000 0.536 58 G N 0.805 109.597 108.800 -0.013 0.000 2.482 58 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.214 58 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.214 58 G C -1.254 173.640 174.900 -0.011 0.000 1.271 58 G CA -0.239 44.853 45.100 -0.012 0.000 0.944 58 G HN 0.810 nan 8.290 nan 0.000 0.568 59 E N 1.216 121.410 120.200 -0.010 0.000 2.191 59 E HA 0.428 4.778 4.350 -0.000 0.000 0.278 59 E C -1.831 174.764 176.600 -0.009 0.000 0.972 59 E CA -1.780 54.615 56.400 -0.009 0.000 0.804 59 E CB 1.526 31.221 29.700 -0.007 0.000 1.110 59 E HN 0.131 nan 8.360 nan 0.000 0.394 60 P HA -0.185 nan 4.420 nan 0.000 0.235 60 P C 0.944 178.240 177.300 -0.006 0.000 1.166 60 P CA 1.081 64.177 63.100 -0.007 0.000 0.760 60 P CB 0.271 31.968 31.700 -0.005 0.000 0.815 61 Q N 0.010 119.807 119.800 -0.007 0.000 2.287 61 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 61 Q C 1.745 177.740 176.000 -0.008 0.000 0.946 61 Q CA 1.215 57.014 55.803 -0.006 0.000 0.868 61 Q CB -0.249 28.485 28.738 -0.006 0.000 0.967 61 Q HN 0.197 nan 8.270 nan 0.000 0.516 62 E N 0.586 120.780 120.200 -0.010 0.000 2.415 62 E HA -0.035 4.315 4.350 -0.000 0.000 0.197 62 E C 1.961 178.552 176.600 -0.015 0.000 1.007 62 E CA -0.030 56.362 56.400 -0.012 0.000 0.890 62 E CB 0.132 29.824 29.700 -0.013 0.000 0.891 62 E HN 0.270 nan 8.360 nan 0.000 0.496 63 R N 0.813 121.305 120.500 -0.013 0.000 2.083 63 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 63 R C 0.988 177.280 176.300 -0.013 0.000 1.137 63 R CA 1.964 58.056 56.100 -0.015 0.000 0.951 63 R CB 0.027 30.320 30.300 -0.012 0.000 0.851 63 R HN 0.055 nan 8.270 nan 0.000 0.434 64 D N -0.201 120.193 120.400 -0.010 0.000 2.324 64 D HA -0.068 4.572 4.640 -0.000 0.000 0.235 64 D C 1.043 177.337 176.300 -0.009 0.000 1.095 64 D CA 0.494 54.490 54.000 -0.007 0.000 0.871 64 D CB 0.411 41.209 40.800 -0.003 0.000 0.906 64 D HN 0.359 nan 8.370 nan 0.000 0.522 65 K N 0.683 121.075 120.400 -0.014 0.000 2.214 65 K HA 0.106 4.426 4.320 -0.000 0.000 0.201 65 K C 1.943 178.529 176.600 -0.024 0.000 1.049 65 K CA 0.399 56.676 56.287 -0.016 0.000 0.978 65 K CB 0.286 32.776 32.500 -0.016 0.000 0.842 65 K HN -0.066 nan 8.250 nan 0.000 0.474 66 A N 2.293 125.095 122.820 -0.029 0.000 1.851 66 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 66 A C 2.140 179.697 177.584 -0.045 0.000 1.195 66 A CA 1.557 53.568 52.037 -0.043 0.000 0.622 66 A CB -0.970 18.000 19.000 -0.051 0.000 0.831 66 A HN 0.305 nan 8.150 nan 0.000 0.444 67 L N -0.786 120.418 121.223 -0.031 0.000 1.997 67 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 67 L C 2.936 179.794 176.870 -0.021 0.000 1.074 67 L CA 2.053 56.882 54.840 -0.019 0.000 0.763 67 L CB -0.771 41.289 42.059 0.002 0.000 0.890 67 L HN 0.540 nan 8.230 nan 0.000 0.434 68 Q N 0.166 119.956 119.800 -0.017 0.000 2.234 68 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 68 Q C 1.985 177.969 176.000 -0.027 0.000 0.980 68 Q CA 1.722 57.515 55.803 -0.016 0.000 0.869 68 Q CB 0.005 28.737 28.738 -0.011 0.000 0.912 68 Q HN 0.576 nan 8.270 nan 0.000 0.436 69 E N -0.419 119.760 120.200 -0.035 0.000 2.170 69 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 69 E C 2.047 178.611 176.600 -0.060 0.000 0.981 69 E CA 0.185 56.559 56.400 -0.043 0.000 0.830 69 E CB 0.105 29.778 29.700 -0.044 0.000 0.775 69 E HN 0.246 nan 8.360 nan 0.000 0.470 70 L N 1.786 122.966 121.223 -0.071 0.000 1.976 70 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 70 L C 2.565 179.371 176.870 -0.107 0.000 1.071 70 L CA 1.880 56.661 54.840 -0.099 0.000 0.746 70 L CB -0.642 41.361 42.059 -0.095 0.000 0.890 70 L HN -0.002 nan 8.230 nan 0.000 0.432 71 R N -0.824 119.631 120.500 -0.074 0.000 2.117 71 R HA -0.256 4.084 4.340 -0.000 0.000 0.243 71 R C 2.382 178.636 176.300 -0.077 0.000 1.143 71 R CA 1.980 58.035 56.100 -0.075 0.000 0.968 71 R CB -0.353 29.928 30.300 -0.030 0.000 0.863 71 R HN 0.695 nan 8.270 nan 0.000 0.444 72 Q N -0.001 119.764 119.800 -0.059 0.000 2.050 72 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 72 Q C 1.453 177.418 176.000 -0.059 0.000 0.980 72 Q CA 1.472 57.248 55.803 -0.045 0.000 0.840 72 Q CB 0.066 28.784 28.738 -0.034 0.000 0.898 72 Q HN 0.352 nan 8.270 nan 0.000 0.424 73 E N 0.802 120.954 120.200 -0.080 0.000 2.047 73 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 73 E C 2.312 178.835 176.600 -0.128 0.000 0.987 73 E CA 0.792 57.141 56.400 -0.086 0.000 0.799 73 E CB -0.345 29.302 29.700 -0.088 0.000 0.752 73 E HN 0.425 nan 8.360 nan 0.000 0.449 74 L N 1.279 122.360 121.223 -0.236 0.000 2.021 74 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 74 L C 2.118 178.857 176.870 -0.219 0.000 1.074 74 L CA 1.529 56.105 54.840 -0.439 0.000 0.760 74 L CB -0.742 40.877 42.059 -0.733 0.000 0.889 74 L HN 0.216 nan 8.230 nan 0.000 0.433 75 N N -1.114 117.514 118.700 -0.120 0.000 2.258 75 N HA -0.188 4.552 4.740 -0.000 0.000 0.187 75 N C 1.578 177.108 175.510 0.033 0.000 1.012 75 N CA 1.534 54.578 53.050 -0.011 0.000 0.870 75 N CB -0.157 38.329 38.487 -0.002 0.000 0.977 75 N HN 0.385 nan 8.380 nan 0.000 0.434 76 T N 1.095 115.653 114.554 0.007 0.000 2.788 76 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 76 T C 1.730 176.476 174.700 0.075 0.000 1.044 76 T CA 0.978 63.098 62.100 0.033 0.000 1.139 76 T CB -0.007 68.868 68.868 0.011 0.000 0.867 76 T HN 0.111 nan 8.240 nan 0.000 0.454 77 L N 0.305 121.588 121.223 0.100 0.000 2.354 77 L HA 0.416 4.756 4.340 -0.000 0.000 0.212 77 L C 2.661 179.683 176.870 0.253 0.000 1.091 77 L CA 0.606 55.547 54.840 0.169 0.000 0.828 77 L CB -0.819 41.364 42.059 0.207 0.000 0.973 77 L HN 0.110 nan 8.230 nan 0.000 0.461 78 A N 0.281 123.264 122.820 0.272 0.000 1.873 78 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 78 A C 2.180 179.953 177.584 0.314 0.000 1.186 78 A CA 1.711 53.954 52.037 0.343 0.000 0.616 78 A CB -0.631 18.540 19.000 0.285 0.000 0.823 78 A HN 0.444 nan 8.150 nan 0.000 0.442 79 N N 0.071 118.896 118.700 0.208 0.000 2.094 79 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 79 N C -0.657 174.965 175.510 0.187 0.000 1.023 79 N CA 1.955 55.109 53.050 0.173 0.000 0.857 79 N CB -1.455 37.100 38.487 0.114 0.000 1.013 79 N HN 0.315 nan 8.380 nan 0.000 0.426 80 P HA -0.118 nan 4.420 nan 0.000 0.215 80 P C 1.489 178.933 177.300 0.240 0.000 1.157 80 P CA 0.799 64.010 63.100 0.184 0.000 0.868 80 P CB -0.178 31.626 31.700 0.173 0.000 0.788 81 F N 0.265 120.307 119.950 0.153 0.000 2.065 81 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 81 F C 1.969 177.908 175.800 0.233 0.000 1.112 81 F CA 1.604 59.721 58.000 0.195 0.000 1.212 81 F CB -1.054 38.059 39.000 0.188 0.000 0.975 81 F HN -0.252 nan 8.300 nan 0.000 0.476 82 L N -0.060 121.290 121.223 0.211 0.000 1.994 82 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 82 L C 2.853 179.752 176.870 0.048 0.000 1.071 82 L CA 1.318 56.213 54.840 0.092 0.000 0.745 82 L CB -1.435 40.724 42.059 0.168 0.000 0.892 82 L HN 0.247 nan 8.230 nan 0.000 0.431 83 A N 0.134 123.002 122.820 0.081 0.000 1.917 83 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 83 A C 2.409 180.032 177.584 0.065 0.000 1.182 83 A CA 2.230 54.304 52.037 0.062 0.000 0.633 83 A CB -0.571 18.474 19.000 0.075 0.000 0.819 83 A HN 0.372 nan 8.150 nan 0.000 0.448 84 K N -2.024 118.431 120.400 0.090 0.000 2.097 84 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 84 K C 1.873 178.599 176.600 0.211 0.000 1.049 84 K CA 1.776 58.154 56.287 0.150 0.000 0.933 84 K CB -0.284 32.318 32.500 0.168 0.000 0.717 84 K HN 0.689 nan 8.250 nan 0.000 0.442 85 Y N 0.253 120.455 120.300 -0.163 0.000 2.231 85 Y HA -0.066 4.484 4.550 -0.000 0.000 0.294 85 Y C 2.383 178.164 175.900 -0.198 0.000 1.120 85 Y CA 0.853 58.711 58.100 -0.403 0.000 1.141 85 Y CB 0.160 38.163 38.460 -0.761 0.000 1.022 85 Y HN -0.049 nan 8.280 nan 0.000 0.523 86 R N 0.574 120.978 120.500 -0.160 0.000 2.200 86 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 86 R C 1.457 177.673 176.300 -0.139 0.000 1.127 86 R CA 1.953 57.932 56.100 -0.201 0.000 0.989 86 R CB -0.343 29.903 30.300 -0.090 0.000 0.869 86 R HN 0.435 nan 8.270 nan 0.000 0.459 87 D N -0.993 119.378 120.400 -0.047 0.000 2.194 87 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 87 D C 1.378 177.677 176.300 -0.003 0.000 0.964 87 D CA 0.629 54.627 54.000 -0.004 0.000 0.846 87 D CB -0.014 40.821 40.800 0.058 0.000 0.962 87 D HN 0.264 nan 8.370 nan 0.000 0.490 88 F N 0.152 120.029 119.950 -0.122 0.000 2.325 88 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 88 F C 1.768 177.445 175.800 -0.206 0.000 1.090 88 F CA 0.433 58.378 58.000 -0.092 0.000 1.392 88 F CB -0.028 38.966 39.000 -0.010 0.000 1.053 88 F HN 0.035 nan 8.300 nan 0.000 0.521 89 L N 1.541 122.656 121.223 -0.180 0.000 1.948 89 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 89 L C 2.413 179.186 176.870 -0.161 0.000 1.074 89 L CA 2.622 57.334 54.840 -0.214 0.000 0.753 89 L CB -1.095 40.792 42.059 -0.287 0.000 0.888 89 L HN 0.201 nan 8.230 nan 0.000 0.432 90 K N -0.377 119.937 120.400 -0.144 0.000 2.152 90 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 90 K C 1.458 177.977 176.600 -0.135 0.000 1.048 90 K CA 1.040 57.257 56.287 -0.116 0.000 0.933 90 K CB -0.909 31.538 32.500 -0.089 0.000 0.721 90 K HN 0.367 nan 8.250 nan 0.000 0.447 91 S N 0.000 115.589 115.700 -0.184 0.000 2.498 91 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 91 S CA 0.000 58.059 58.200 -0.235 0.000 1.107 91 S CB 0.000 62.982 63.200 -0.363 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517