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 1tvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKVTQSSPDQ TVASGSEVVL LcTYDTVYSN PDLFWYRIRP DYSFQFVFYG DATA SEQUENCE DDSRSEQGRF SVKHILTQKA FHLVISPVRT EDSATYYcAF TLXXXXXPPP DATA SEQUENCE TDKLIFGKGT RVTVEP 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.482 176.300 0.303 0.000 2.045 1 D CA 0.000 54.190 54.000 0.316 0.000 0.868 1 D CB 0.000 41.099 40.800 0.498 0.000 0.688 2 K N 0.701 121.311 120.400 0.349 0.000 2.556 2 K HA 0.669 4.992 4.320 0.004 0.000 0.274 2 K C -1.893 174.918 176.600 0.352 0.000 0.966 2 K CA -0.672 55.778 56.287 0.271 0.000 0.865 2 K CB 2.337 34.938 32.500 0.169 0.000 1.444 2 K HN 0.130 nan 8.250 nan 0.000 0.433 3 V N 1.952 122.023 119.914 0.261 0.000 2.487 3 V HA 0.409 4.531 4.120 0.004 0.000 0.298 3 V C -0.778 175.428 176.094 0.187 0.000 1.028 3 V CA -0.644 61.810 62.300 0.257 0.000 0.860 3 V CB 1.736 33.676 31.823 0.194 0.000 0.991 3 V HN 0.829 nan 8.190 nan 0.000 0.427 4 T N 5.014 119.676 114.554 0.179 0.000 2.779 4 T HA 0.434 4.787 4.350 0.004 0.000 0.280 4 T C -0.443 174.357 174.700 0.166 0.000 0.987 4 T CA -0.439 61.751 62.100 0.150 0.000 0.966 4 T CB 1.107 70.050 68.868 0.124 0.000 0.933 4 T HN 0.666 nan 8.240 nan 0.000 0.442 5 Q N 1.894 121.787 119.800 0.155 0.000 2.425 5 Q HA 0.333 4.675 4.340 0.004 0.000 0.254 5 Q C 0.357 176.438 176.000 0.134 0.000 1.032 5 Q CA -0.431 55.480 55.803 0.180 0.000 0.798 5 Q CB 1.255 30.105 28.738 0.187 0.000 1.210 5 Q HN 0.586 nan 8.270 nan 0.000 0.491 6 S N 0.376 116.149 115.700 0.122 0.000 2.528 6 S HA 0.031 4.504 4.470 0.004 0.000 0.219 6 S C 0.707 175.330 174.600 0.039 0.000 0.985 6 S CA -0.019 58.224 58.200 0.070 0.000 0.914 6 S CB 0.426 63.658 63.200 0.055 0.000 0.776 6 S HN 0.385 nan 8.310 nan 0.000 0.526 7 S N 3.444 119.169 115.700 0.041 0.000 2.576 7 S HA 0.281 4.753 4.470 0.004 0.000 0.276 7 S C -2.058 172.550 174.600 0.013 0.000 1.339 7 S CA -0.885 57.317 58.200 0.003 0.000 1.039 7 S CB 0.453 63.642 63.200 -0.019 0.000 0.902 7 S HN 0.294 nan 8.310 nan 0.000 0.516 8 P HA 0.286 nan 4.420 nan 0.000 0.276 8 P C -1.002 176.300 177.300 0.004 0.000 1.244 8 P CA -0.612 62.491 63.100 0.004 0.000 0.801 8 P CB 0.501 32.198 31.700 -0.005 0.000 1.006 9 D N 1.016 121.424 120.400 0.013 0.000 2.414 9 D HA 0.128 4.771 4.640 0.004 0.000 0.242 9 D C 0.489 176.792 176.300 0.005 0.000 1.129 9 D CA 0.711 54.721 54.000 0.017 0.000 0.885 9 D CB 0.540 41.355 40.800 0.024 0.000 1.198 9 D HN 0.399 nan 8.370 nan 0.000 0.437 10 Q N -0.651 119.150 119.800 0.002 0.000 2.435 10 Q HA 0.574 4.917 4.340 0.004 0.000 0.282 10 Q C -1.410 174.587 176.000 -0.006 0.000 1.020 10 Q CA -0.991 54.807 55.803 -0.009 0.000 0.820 10 Q CB 1.362 30.083 28.738 -0.029 0.000 1.436 10 Q HN 0.127 nan 8.270 nan 0.000 0.395 11 T N 1.237 115.786 114.554 -0.008 0.000 2.792 11 T HA 0.623 4.976 4.350 0.004 0.000 0.280 11 T C -1.212 173.478 174.700 -0.017 0.000 0.990 11 T CA -0.535 61.561 62.100 -0.006 0.000 0.960 11 T CB 1.547 70.414 68.868 -0.001 0.000 0.939 11 T HN 0.441 nan 8.240 nan 0.000 0.439 12 V N 1.912 121.813 119.914 -0.022 0.000 3.130 12 V HA 0.876 4.998 4.120 0.004 0.000 0.310 12 V C -0.867 175.211 176.094 -0.027 0.000 1.158 12 V CA -0.953 61.328 62.300 -0.032 0.000 1.029 12 V CB 2.143 33.935 31.823 -0.051 0.000 1.057 12 V HN 1.062 nan 8.190 nan 0.000 0.436 13 A N 2.441 125.243 122.820 -0.030 0.000 2.340 13 A HA 0.636 4.959 4.320 0.004 0.000 0.268 13 A C 0.414 177.980 177.584 -0.030 0.000 1.100 13 A CA 0.312 52.334 52.037 -0.025 0.000 0.803 13 A CB 0.703 19.689 19.000 -0.024 0.000 1.043 13 A HN 1.177 nan 8.150 nan 0.000 0.488 14 S N 0.446 116.133 115.700 -0.022 0.000 2.552 14 S HA 0.399 4.871 4.470 0.004 0.000 0.289 14 S C 1.485 176.067 174.600 -0.030 0.000 1.304 14 S CA 1.329 59.516 58.200 -0.023 0.000 1.063 14 S CB -0.005 63.188 63.200 -0.011 0.000 0.848 14 S HN 2.373 nan 8.310 nan 0.000 0.499 15 G N 3.242 112.019 108.800 -0.039 0.000 2.213 15 G HA2 -0.224 3.739 3.960 0.004 0.000 0.236 15 G HA3 -0.224 3.739 3.960 0.004 0.000 0.236 15 G C 0.295 175.161 174.900 -0.057 0.000 0.991 15 G CA 0.213 45.288 45.100 -0.042 0.000 0.629 15 G HN 0.874 nan 8.290 nan 0.000 0.517 16 S N -0.042 115.619 115.700 -0.065 0.000 2.634 16 S HA 0.520 4.993 4.470 0.004 0.000 0.261 16 S C 0.157 174.694 174.600 -0.106 0.000 1.271 16 S CA 0.017 58.171 58.200 -0.076 0.000 0.985 16 S CB 1.788 64.945 63.200 -0.073 0.000 0.968 16 S HN 0.561 nan 8.310 nan 0.000 0.568 17 E N 0.552 120.685 120.200 -0.111 0.000 2.166 17 E HA 0.526 4.878 4.350 0.004 0.000 0.275 17 E C -1.692 174.812 176.600 -0.160 0.000 0.941 17 E CA -0.576 55.739 56.400 -0.142 0.000 0.784 17 E CB 0.951 30.579 29.700 -0.120 0.000 1.115 17 E HN 0.297 nan 8.360 nan 0.000 0.399 18 V N 4.456 124.241 119.914 -0.215 0.000 2.604 18 V HA 0.375 4.498 4.120 0.004 0.000 0.305 18 V C -0.597 175.332 176.094 -0.275 0.000 1.043 18 V CA -0.849 61.311 62.300 -0.233 0.000 0.888 18 V CB 1.956 33.618 31.823 -0.268 0.000 0.995 18 V HN 0.541 nan 8.190 nan 0.000 0.429 19 V N 5.475 125.244 119.914 -0.242 0.000 2.409 19 V HA 0.461 4.584 4.120 0.004 0.000 0.291 19 V C -0.660 175.277 176.094 -0.261 0.000 1.020 19 V CA -0.637 61.511 62.300 -0.253 0.000 0.848 19 V CB 1.643 33.346 31.823 -0.200 0.000 0.990 19 V HN 0.500 nan 8.190 nan 0.000 0.430 20 L N 6.148 127.171 121.223 -0.333 0.000 2.276 20 L HA 0.539 4.881 4.340 0.004 0.000 0.286 20 L C -0.116 176.738 176.870 -0.025 0.000 1.024 20 L CA -0.143 54.533 54.840 -0.273 0.000 0.826 20 L CB 1.195 42.861 42.059 -0.655 0.000 1.211 20 L HN 0.492 nan 8.230 nan 0.000 0.422 21 L N 3.210 124.480 121.223 0.077 0.000 2.350 21 L HA 0.545 4.887 4.340 0.004 0.000 0.275 21 L C 0.053 177.228 176.870 0.510 0.000 1.099 21 L CA -0.241 54.698 54.840 0.164 0.000 0.808 21 L CB 1.715 43.716 42.059 -0.096 0.000 1.149 21 L HN 0.650 nan 8.230 nan 0.000 0.442 22 c N 2.279 121.293 118.600 0.690 0.000 2.752 22 c HA 0.689 5.262 4.570 0.004 0.000 0.360 22 c C -0.177 174.154 174.090 0.402 0.000 1.081 22 c CA -0.264 56.355 56.329 0.483 0.000 1.272 22 c CB 1.119 43.873 42.510 0.406 0.000 1.754 22 c HN 0.933 nan 8.230 nan 0.000 0.483 23 T N 2.889 117.613 114.554 0.282 0.000 2.861 23 T HA 0.749 5.102 4.350 0.004 0.000 0.287 23 T C -1.018 173.797 174.700 0.191 0.000 1.003 23 T CA -0.440 61.758 62.100 0.163 0.000 0.977 23 T CB 1.281 70.204 68.868 0.091 0.000 0.996 23 T HN 1.020 nan 8.240 nan 0.000 0.448 24 Y N 0.090 120.426 120.300 0.059 0.000 2.409 24 Y HA 0.784 5.336 4.550 0.004 0.000 0.339 24 Y C -0.637 175.240 175.900 -0.038 0.000 1.033 24 Y CA -1.587 56.534 58.100 0.036 0.000 1.094 24 Y CB 1.397 39.817 38.460 -0.067 0.000 1.210 24 Y HN 0.618 nan 8.280 nan 0.000 0.456 25 D N 1.870 122.343 120.400 0.121 0.000 2.446 25 D HA 0.404 5.047 4.640 0.004 0.000 0.251 25 D C -1.153 175.153 176.300 0.010 0.000 1.137 25 D CA 0.108 54.124 54.000 0.027 0.000 0.890 25 D CB 1.196 42.039 40.800 0.072 0.000 1.071 25 D HN 0.821 nan 8.370 nan 0.000 0.528 26 T N 1.419 115.914 114.554 -0.098 0.000 2.853 26 T HA 0.311 4.664 4.350 0.004 0.000 0.311 26 T C 0.254 174.875 174.700 -0.131 0.000 1.307 26 T CA -0.564 61.456 62.100 -0.134 0.000 1.019 26 T CB 1.364 69.978 68.868 -0.424 0.000 1.264 26 T HN -0.050 nan 8.240 nan 0.000 0.497 27 V N 1.912 121.694 119.914 -0.221 0.000 3.660 27 V HA 0.306 4.429 4.120 0.004 0.000 0.276 27 V C 0.050 175.999 176.094 -0.242 0.000 1.317 27 V CA -0.145 62.011 62.300 -0.240 0.000 1.097 27 V CB -0.875 30.775 31.823 -0.287 0.000 0.863 27 V HN 0.762 nan 8.190 nan 0.000 0.438 28 Y N 1.435 121.711 120.300 -0.041 0.000 2.511 28 Y HA 0.280 4.832 4.550 0.003 0.000 0.332 28 Y C 1.197 177.076 175.900 -0.035 0.000 1.177 28 Y CA 0.114 58.197 58.100 -0.028 0.000 1.422 28 Y CB 0.539 38.991 38.460 -0.014 0.000 1.271 28 Y HN 0.069 nan 8.280 nan 0.000 0.550 29 S N 3.571 119.361 115.700 0.150 0.000 2.531 29 S HA 0.035 4.508 4.470 0.004 0.000 0.279 29 S C 0.396 175.033 174.600 0.062 0.000 1.305 29 S CA -0.508 57.738 58.200 0.077 0.000 1.058 29 S CB -0.265 62.972 63.200 0.061 0.000 0.899 29 S HN 0.818 nan 8.310 nan 0.000 0.493 30 N N 3.209 121.931 118.700 0.035 0.000 2.669 30 N HA -0.103 4.639 4.740 0.004 0.000 0.266 30 N C -2.520 172.978 175.510 -0.020 0.000 1.024 30 N CA 0.565 53.621 53.050 0.011 0.000 0.766 30 N CB -0.554 37.942 38.487 0.015 0.000 0.898 30 N HN 0.530 nan 8.380 nan 0.000 0.548 31 P HA 0.223 nan 4.420 nan 0.000 0.277 31 P C -0.637 176.556 177.300 -0.180 0.000 1.240 31 P CA -0.139 62.901 63.100 -0.099 0.000 0.798 31 P CB 0.699 32.292 31.700 -0.178 0.000 0.979 32 D N 1.509 121.861 120.400 -0.080 0.000 2.351 32 D HA 0.306 4.948 4.640 0.004 0.000 0.251 32 D C 0.182 176.285 176.300 -0.329 0.000 1.137 32 D CA 0.222 54.130 54.000 -0.155 0.000 0.879 32 D CB 0.648 41.575 40.800 0.212 0.000 1.181 32 D HN 0.241 nan 8.370 nan 0.000 0.448 33 L N 2.111 122.837 121.223 -0.828 0.000 2.342 33 L HA 0.590 4.933 4.340 0.004 0.000 0.271 33 L C -0.560 175.747 176.870 -0.939 0.000 1.008 33 L CA -0.823 53.442 54.840 -0.957 0.000 0.818 33 L CB 1.128 42.101 42.059 -1.809 0.000 1.296 33 L HN 0.224 nan 8.230 nan 0.000 0.427 34 F N -0.496 119.279 119.950 -0.292 0.000 2.645 34 F HA 0.461 4.991 4.527 0.004 0.000 0.310 34 F C -1.167 174.691 175.800 0.097 0.000 1.102 34 F CA -0.604 57.439 58.000 0.072 0.000 0.952 34 F CB 1.841 40.934 39.000 0.156 0.000 1.326 34 F HN 0.285 nan 8.300 nan 0.000 0.456 35 W N 1.662 123.228 121.300 0.443 0.000 2.715 35 W HA 0.632 5.295 4.660 0.005 0.000 0.331 35 W C -1.565 175.075 176.519 0.201 0.000 1.031 35 W CA -0.496 57.092 57.345 0.405 0.000 1.237 35 W CB 1.554 31.241 29.460 0.378 0.000 1.378 35 W HN 0.296 nan 8.180 nan 0.000 0.454 36 Y N 2.267 123.005 120.300 0.730 0.000 2.570 36 Y HA 0.648 5.201 4.550 0.005 0.000 0.345 36 Y C 0.034 176.301 175.900 0.612 0.000 1.014 36 Y CA -1.435 57.024 58.100 0.599 0.000 1.063 36 Y CB 2.266 41.028 38.460 0.505 0.000 1.272 36 Y HN 0.367 nan 8.280 nan 0.000 0.477 37 R N 2.237 123.094 120.500 0.595 0.000 2.604 37 R HA 0.722 5.065 4.340 0.004 0.000 0.281 37 R C -2.170 174.116 176.300 -0.024 0.000 1.020 37 R CA -0.758 55.400 56.100 0.097 0.000 0.899 37 R CB 1.980 31.929 30.300 -0.585 0.000 1.205 37 R HN 0.798 nan 8.270 nan 0.000 0.450 38 I N 3.032 123.405 120.570 -0.329 0.000 2.378 38 I HA 0.455 4.628 4.170 0.004 0.000 0.291 38 I C -0.621 175.342 176.117 -0.258 0.000 0.992 38 I CA -1.132 59.801 61.300 -0.611 0.000 1.154 38 I CB 1.457 38.754 38.000 -1.172 0.000 1.315 38 I HN 0.735 nan 8.210 nan 0.000 0.448 39 R N 6.887 127.286 120.500 -0.168 0.000 2.549 39 R HA 0.400 4.742 4.340 0.004 0.000 0.267 39 R C -1.845 174.413 176.300 -0.069 0.000 1.045 39 R CA -1.195 54.855 56.100 -0.083 0.000 1.115 39 R CB 0.118 30.390 30.300 -0.047 0.000 1.121 39 R HN 0.398 nan 8.270 nan 0.000 0.543 40 P HA -0.190 nan 4.420 nan 0.000 0.218 40 P C -0.049 177.132 177.300 -0.197 0.000 1.146 40 P CA 1.325 64.378 63.100 -0.078 0.000 0.813 40 P CB 0.087 31.746 31.700 -0.069 0.000 0.778 41 D N -3.272 117.013 120.400 -0.192 0.000 2.352 41 D HA -0.136 4.507 4.640 0.004 0.000 0.232 41 D C 0.011 176.159 176.300 -0.253 0.000 1.055 41 D CA -0.209 53.606 54.000 -0.309 0.000 0.891 41 D CB -0.841 39.863 40.800 -0.159 0.000 0.897 41 D HN 0.183 nan 8.370 nan 0.000 0.529 42 Y N -0.950 119.309 120.300 -0.068 0.000 4.936 42 Y HA -0.264 4.290 4.550 0.005 0.000 0.266 42 Y C 0.431 176.285 175.900 -0.075 0.000 0.909 42 Y CA -0.074 57.977 58.100 -0.083 0.000 1.828 42 Y CB -2.798 35.637 38.460 -0.042 0.000 1.283 42 Y HN 0.268 nan 8.280 nan 0.000 0.511 43 S N 0.509 116.250 115.700 0.068 0.000 2.499 43 S HA 0.622 5.095 4.470 0.004 0.000 0.275 43 S C -0.388 174.237 174.600 0.042 0.000 1.257 43 S CA -0.536 57.709 58.200 0.075 0.000 1.050 43 S CB 1.017 64.254 63.200 0.061 0.000 0.937 43 S HN 0.147 nan 8.310 nan 0.000 0.490 44 F N 1.689 121.676 119.950 0.063 0.000 2.397 44 F HA 0.471 5.000 4.527 0.003 0.000 0.331 44 F C 0.750 176.642 175.800 0.152 0.000 1.090 44 F CA -0.352 57.700 58.000 0.086 0.000 1.065 44 F CB 1.816 40.824 39.000 0.013 0.000 1.184 44 F HN 0.621 nan 8.300 nan 0.000 0.499 45 Q N 3.331 123.439 119.800 0.514 0.000 2.304 45 Q HA 0.244 4.586 4.340 0.004 0.000 0.270 45 Q C -1.331 174.980 176.000 0.518 0.000 1.035 45 Q CA -1.009 55.033 55.803 0.399 0.000 0.781 45 Q CB 2.698 31.562 28.738 0.210 0.000 1.261 45 Q HN 0.556 nan 8.270 nan 0.000 0.444 46 F N 3.230 123.384 119.950 0.340 0.000 2.538 46 F HA 0.115 4.644 4.527 0.004 0.000 0.371 46 F C -0.154 175.675 175.800 0.048 0.000 1.087 46 F CA 0.367 58.423 58.000 0.094 0.000 1.250 46 F CB 0.578 39.639 39.000 0.103 0.000 1.110 46 F HN 0.366 nan 8.300 nan 0.000 0.570 47 V N 5.471 124.926 119.914 -0.764 0.000 2.743 47 V HA 0.238 4.361 4.120 0.004 0.000 0.237 47 V C -0.393 175.251 176.094 -0.751 0.000 1.113 47 V CA 0.308 62.287 62.300 -0.534 0.000 1.141 47 V CB -0.127 31.733 31.823 0.061 0.000 0.873 47 V HN 0.677 nan 8.190 nan 0.000 0.486 48 F N -1.328 118.247 119.950 -0.626 0.000 2.654 48 F HA 0.637 5.167 4.527 0.004 0.000 0.308 48 F C -1.148 174.776 175.800 0.207 0.000 1.108 48 F CA -1.272 56.614 58.000 -0.190 0.000 0.957 48 F CB 2.311 41.355 39.000 0.073 0.000 1.309 48 F HN 0.069 nan 8.300 nan 0.000 0.446 49 Y N 1.334 121.931 120.300 0.495 0.000 2.545 49 Y HA 0.852 5.404 4.550 0.004 0.000 0.348 49 Y C -0.834 175.236 175.900 0.283 0.000 1.002 49 Y CA -0.928 57.289 58.100 0.195 0.000 1.039 49 Y CB 2.447 40.977 38.460 0.117 0.000 1.271 49 Y HN 0.745 nan 8.280 nan 0.000 0.467 50 G N 3.362 111.378 108.800 -1.307 0.000 2.655 50 G HA2 0.439 4.402 3.960 0.004 0.000 0.296 50 G HA3 0.439 4.402 3.960 0.004 0.000 0.296 50 G C -2.234 172.076 174.900 -0.983 0.000 1.485 50 G CA -0.582 44.027 45.100 -0.817 0.000 0.869 50 G HN 0.820 nan 8.290 nan 0.000 0.540 51 D N -1.087 119.052 120.400 -0.436 0.000 2.723 51 D HA 0.405 5.047 4.640 0.004 0.000 0.247 51 D C 0.854 177.211 176.300 0.094 0.000 1.134 51 D CA -0.012 53.869 54.000 -0.198 0.000 1.099 51 D CB 0.358 41.106 40.800 -0.086 0.000 1.287 51 D HN 0.355 nan 8.370 nan 0.000 0.634 52 D N -1.407 119.023 120.400 0.050 0.000 2.371 52 D HA -0.077 4.566 4.640 0.004 0.000 0.221 52 D C 1.105 177.371 176.300 -0.057 0.000 0.986 52 D CA 1.242 55.215 54.000 -0.044 0.000 0.899 52 D CB -0.258 40.510 40.800 -0.053 0.000 0.902 52 D HN 0.266 nan 8.370 nan 0.000 0.530 53 S N -1.528 114.181 115.700 0.015 0.000 2.649 53 S HA 0.184 4.657 4.470 0.004 0.000 0.246 53 S C 0.704 175.344 174.600 0.068 0.000 1.057 53 S CA -0.697 57.519 58.200 0.026 0.000 1.051 53 S CB 0.618 63.833 63.200 0.026 0.000 1.018 53 S HN 0.437 nan 8.310 nan 0.000 0.569 54 R N 0.628 121.187 120.500 0.099 0.000 2.781 54 R HA 0.801 5.143 4.340 0.004 0.000 0.269 54 R C -1.633 174.768 176.300 0.169 0.000 1.025 54 R CA -0.456 55.726 56.100 0.136 0.000 0.914 54 R CB 1.224 31.610 30.300 0.144 0.000 1.236 54 R HN 0.223 nan 8.270 nan 0.000 0.465 55 S N -0.542 115.300 115.700 0.237 0.000 2.537 55 S HA 0.467 4.940 4.470 0.004 0.000 0.270 55 S C -1.254 173.595 174.600 0.415 0.000 1.142 55 S CA -0.919 57.492 58.200 0.351 0.000 0.870 55 S CB 2.111 65.549 63.200 0.397 0.000 1.112 55 S HN 0.771 nan 8.310 nan 0.000 0.466 56 E N 0.441 120.903 120.200 0.436 0.000 2.278 56 E HA 0.527 4.880 4.350 0.004 0.000 0.272 56 E C -1.880 174.539 176.600 -0.301 0.000 0.890 56 E CA -0.309 56.184 56.400 0.155 0.000 0.770 56 E CB 1.738 31.570 29.700 0.220 0.000 1.212 56 E HN 0.583 nan 8.360 nan 0.000 0.415 57 Q N 2.620 122.424 119.800 0.006 0.000 2.334 57 Q HA 0.486 4.828 4.340 0.004 0.000 0.249 57 Q C -0.142 175.920 176.000 0.104 0.000 0.909 57 Q CA 0.598 56.440 55.803 0.064 0.000 0.823 57 Q CB 1.417 30.173 28.738 0.030 0.000 1.353 57 Q HN 0.743 nan 8.270 nan 0.000 0.433 58 G N 3.675 112.554 108.800 0.133 0.000 2.307 58 G HA2 -0.215 3.748 3.960 0.004 0.000 0.210 58 G HA3 -0.215 3.748 3.960 0.004 0.000 0.210 58 G C 0.729 175.705 174.900 0.127 0.000 1.005 58 G CA 0.331 45.498 45.100 0.113 0.000 0.634 58 G HN 0.506 nan 8.290 nan 0.000 0.496 59 R N -1.050 119.583 120.500 0.222 0.000 2.435 59 R HA 0.419 4.762 4.340 0.004 0.000 0.221 59 R C -0.060 176.299 176.300 0.099 0.000 0.885 59 R CA 0.085 56.276 56.100 0.151 0.000 1.018 59 R CB 0.566 30.949 30.300 0.138 0.000 1.259 59 R HN 0.274 nan 8.270 nan 0.000 0.597 60 F N 0.877 120.856 119.950 0.048 0.000 2.523 60 F HA 0.519 5.048 4.527 0.004 0.000 0.329 60 F C 0.442 176.258 175.800 0.027 0.000 1.061 60 F CA -1.058 56.963 58.000 0.035 0.000 0.967 60 F CB 1.912 41.012 39.000 0.166 0.000 1.218 60 F HN -0.161 nan 8.300 nan 0.000 0.480 61 S N -0.064 115.624 115.700 -0.019 0.000 2.552 61 S HA 0.753 5.226 4.470 0.004 0.000 0.272 61 S C -1.455 172.812 174.600 -0.555 0.000 1.150 61 S CA -0.967 57.078 58.200 -0.259 0.000 0.849 61 S CB 1.098 64.233 63.200 -0.108 0.000 1.113 61 S HN 0.934 nan 8.310 nan 0.000 0.458 62 V N -0.861 118.624 119.914 -0.714 0.000 2.715 62 V HA 0.802 4.925 4.120 0.004 0.000 0.310 62 V C -0.431 175.440 176.094 -0.371 0.000 1.054 62 V CA -0.872 61.007 62.300 -0.701 0.000 0.928 62 V CB 1.550 32.713 31.823 -1.100 0.000 1.007 62 V HN 1.122 nan 8.190 nan 0.000 0.437 63 K N 2.582 122.820 120.400 -0.271 0.000 2.414 63 K HA 0.376 4.698 4.320 0.004 0.000 0.251 63 K C -0.677 175.892 176.600 -0.051 0.000 1.037 63 K CA -0.422 55.804 56.287 -0.102 0.000 0.980 63 K CB 0.363 32.851 32.500 -0.020 0.000 1.280 63 K HN 1.070 nan 8.250 nan 0.000 0.451 64 H N 5.643 124.676 119.070 -0.061 0.000 2.690 64 H HA 0.247 4.805 4.556 0.004 0.000 0.289 64 H C -0.661 174.691 175.328 0.039 0.000 1.089 64 H CA -0.712 55.388 56.048 0.086 0.000 1.299 64 H CB 0.451 30.346 29.762 0.223 0.000 1.405 64 H HN 0.491 nan 8.280 nan 0.000 0.463 65 I N 7.864 128.545 120.570 0.185 0.000 2.347 65 I HA -0.010 4.162 4.170 0.004 0.000 0.283 65 I C 1.102 177.232 176.117 0.022 0.000 1.058 65 I CA -0.304 61.017 61.300 0.036 0.000 1.202 65 I CB 1.323 39.323 38.000 0.001 0.000 1.386 65 I HN 0.655 nan 8.210 nan 0.000 0.475 66 L N 3.539 124.713 121.223 -0.082 0.000 2.042 66 L HA -0.205 4.138 4.340 0.004 0.000 0.210 66 L C 2.697 179.529 176.870 -0.063 0.000 1.076 66 L CA 1.961 56.750 54.840 -0.085 0.000 0.749 66 L CB -1.061 40.918 42.059 -0.134 0.000 0.893 66 L HN 0.737 nan 8.230 nan 0.000 0.432 67 T N -2.861 111.658 114.554 -0.058 0.000 2.833 67 T HA -0.240 4.112 4.350 0.004 0.000 0.269 67 T C 1.595 176.254 174.700 -0.068 0.000 1.054 67 T CA 1.228 63.295 62.100 -0.054 0.000 1.135 67 T CB -0.226 68.620 68.868 -0.038 0.000 0.869 67 T HN 0.466 nan 8.240 nan 0.000 0.466 68 Q N 0.042 119.799 119.800 -0.072 0.000 2.247 68 Q HA 0.236 4.578 4.340 0.004 0.000 0.211 68 Q C -0.296 175.592 176.000 -0.185 0.000 0.861 68 Q CA -0.469 55.282 55.803 -0.086 0.000 0.949 68 Q CB 0.455 29.174 28.738 -0.031 0.000 1.115 68 Q HN 0.235 nan 8.270 nan 0.000 0.507 69 K N 0.113 120.344 120.400 -0.281 0.000 3.148 69 K HA -0.186 4.137 4.320 0.004 0.000 0.267 69 K C -0.795 175.452 176.600 -0.588 0.000 0.996 69 K CA 0.879 56.697 56.287 -0.783 0.000 0.737 69 K CB -1.930 29.974 32.500 -0.992 0.000 1.308 69 K HN 0.355 nan 8.250 nan 0.000 0.470 70 A N 0.467 123.217 122.820 -0.116 0.000 2.337 70 A HA 0.791 5.114 4.320 0.004 0.000 0.329 70 A C -0.718 176.937 177.584 0.118 0.000 1.146 70 A CA -0.574 51.408 52.037 -0.091 0.000 0.800 70 A CB 0.792 19.590 19.000 -0.337 0.000 1.220 70 A HN 0.286 nan 8.150 nan 0.000 0.472 71 F N 3.782 123.670 119.950 -0.104 0.000 2.794 71 F HA 0.316 4.846 4.527 0.004 0.000 0.353 71 F C -0.455 175.507 175.800 0.270 0.000 1.371 71 F CA -0.528 57.467 58.000 -0.009 0.000 1.173 71 F CB 0.355 39.322 39.000 -0.055 0.000 1.693 71 F HN 0.627 nan 8.300 nan 0.000 0.606 72 H N 3.722 122.843 119.070 0.085 0.000 2.610 72 H HA 0.307 4.865 4.556 0.004 0.000 0.336 72 H C -0.166 174.993 175.328 -0.280 0.000 1.087 72 H CA -0.285 55.774 56.048 0.019 0.000 1.405 72 H CB 1.968 31.716 29.762 -0.023 0.000 1.460 72 H HN 0.433 nan 8.280 nan 0.000 0.538 73 L N 3.816 124.832 121.223 -0.345 0.000 2.295 73 L HA 0.338 4.681 4.340 0.004 0.000 0.285 73 L C -0.826 175.748 176.870 -0.494 0.000 1.035 73 L CA -0.831 53.586 54.840 -0.705 0.000 0.806 73 L CB 1.070 42.280 42.059 -1.416 0.000 1.214 73 L HN 0.280 nan 8.230 nan 0.000 0.426 74 V N 6.361 126.033 119.914 -0.403 0.000 2.444 74 V HA 0.443 4.566 4.120 0.004 0.000 0.294 74 V C -0.024 175.843 176.094 -0.378 0.000 1.022 74 V CA -0.444 61.657 62.300 -0.333 0.000 0.850 74 V CB 1.927 33.612 31.823 -0.231 0.000 0.992 74 V HN 0.549 nan 8.190 nan 0.000 0.426 75 I N 3.691 123.985 120.570 -0.460 0.000 2.355 75 I HA 0.590 4.763 4.170 0.004 0.000 0.288 75 I C -0.077 175.799 176.117 -0.403 0.000 0.999 75 I CA -0.054 60.867 61.300 -0.632 0.000 1.163 75 I CB 1.761 39.279 38.000 -0.803 0.000 1.316 75 I HN 0.590 nan 8.210 nan 0.000 0.454 76 S N 8.033 123.540 115.700 -0.321 0.000 2.706 76 S HA 0.498 4.970 4.470 0.004 0.000 0.270 76 S C -2.732 171.789 174.600 -0.132 0.000 1.163 76 S CA -0.808 57.275 58.200 -0.195 0.000 1.042 76 S CB 1.443 64.554 63.200 -0.149 0.000 1.079 76 S HN 0.420 nan 8.310 nan 0.000 0.474 77 P HA 0.511 nan 4.420 nan 0.000 0.285 77 P C -0.271 176.940 177.300 -0.148 0.000 1.269 77 P CA -0.649 62.381 63.100 -0.118 0.000 0.844 77 P CB 1.163 32.821 31.700 -0.069 0.000 1.094 78 V N -0.020 119.804 119.914 -0.150 0.000 2.834 78 V HA 0.573 4.695 4.120 0.004 0.000 0.301 78 V C 0.237 176.295 176.094 -0.061 0.000 1.066 78 V CA -0.499 61.716 62.300 -0.141 0.000 1.052 78 V CB 0.401 32.140 31.823 -0.141 0.000 1.021 78 V HN 0.496 nan 8.190 nan 0.000 0.480 79 R N 1.186 121.674 120.500 -0.020 0.000 2.912 79 R HA 0.498 4.841 4.340 0.004 0.000 0.262 79 R C 1.416 177.733 176.300 0.028 0.000 1.057 79 R CA -0.077 56.030 56.100 0.012 0.000 0.981 79 R CB 1.709 32.031 30.300 0.036 0.000 1.201 79 R HN 0.913 nan 8.270 nan 0.000 0.484 80 T N -2.222 112.348 114.554 0.027 0.000 2.881 80 T HA -0.191 4.162 4.350 0.004 0.000 0.270 80 T C 1.324 176.053 174.700 0.049 0.000 1.068 80 T CA 1.690 63.809 62.100 0.032 0.000 1.131 80 T CB -0.249 68.632 68.868 0.022 0.000 0.871 80 T HN 0.789 nan 8.240 nan 0.000 0.479 81 E N 1.243 121.479 120.200 0.061 0.000 2.333 81 E HA -0.161 4.191 4.350 0.004 0.000 0.198 81 E C 1.076 177.743 176.600 0.112 0.000 1.007 81 E CA 1.170 57.615 56.400 0.076 0.000 0.845 81 E CB -0.355 29.393 29.700 0.080 0.000 0.766 81 E HN 0.474 nan 8.360 nan 0.000 0.507 82 D N 1.215 121.698 120.400 0.137 0.000 2.355 82 D HA 0.020 4.662 4.640 0.004 0.000 0.218 82 D C 0.004 176.439 176.300 0.226 0.000 1.004 82 D CA 0.275 54.407 54.000 0.221 0.000 0.880 82 D CB 0.164 41.079 40.800 0.192 0.000 0.911 82 D HN -0.001 nan 8.370 nan 0.000 0.528 83 S N 0.751 116.531 115.700 0.134 0.000 2.555 83 S HA 0.399 4.871 4.470 0.004 0.000 0.293 83 S C 0.380 175.040 174.600 0.099 0.000 1.248 83 S CA -0.134 58.137 58.200 0.118 0.000 1.096 83 S CB 0.719 63.958 63.200 0.064 0.000 0.881 83 S HN 0.375 nan 8.310 nan 0.000 0.498 84 A N 3.448 126.346 122.820 0.132 0.000 2.456 84 A HA 0.653 4.975 4.320 0.004 0.000 0.294 84 A C -0.809 176.819 177.584 0.073 0.000 1.057 84 A CA -0.966 51.077 52.037 0.009 0.000 0.623 84 A CB 0.589 19.482 19.000 -0.177 0.000 1.338 84 A HN 0.487 nan 8.150 nan 0.000 0.464 85 T N 1.303 115.860 114.554 0.004 0.000 2.758 85 T HA 0.601 4.953 4.350 0.004 0.000 0.285 85 T C -1.332 173.418 174.700 0.083 0.000 0.981 85 T CA 0.262 62.421 62.100 0.098 0.000 0.965 85 T CB 0.139 69.062 68.868 0.091 0.000 0.927 85 T HN 0.343 nan 8.240 nan 0.000 0.448 86 Y N 2.205 122.587 120.300 0.137 0.000 2.313 86 Y HA 0.475 5.028 4.550 0.004 0.000 0.332 86 Y C -0.291 175.809 175.900 0.333 0.000 1.071 86 Y CA -0.933 57.394 58.100 0.378 0.000 1.169 86 Y CB 0.713 39.393 38.460 0.366 0.000 1.192 86 Y HN 0.562 nan 8.280 nan 0.000 0.487 87 Y N 1.526 122.278 120.300 0.755 0.000 2.376 87 Y HA 0.467 5.019 4.550 0.003 0.000 0.340 87 Y C -0.151 175.942 175.900 0.321 0.000 0.965 87 Y CA -0.985 57.447 58.100 0.553 0.000 1.078 87 Y CB 1.601 40.406 38.460 0.574 0.000 1.193 87 Y HN 0.647 nan 8.280 nan 0.000 0.452 88 c N 3.205 121.798 118.600 -0.012 0.000 2.366 88 c HA 0.977 5.549 4.570 0.004 0.000 0.345 88 c C -0.292 173.748 174.090 -0.084 0.000 1.209 88 c CA -0.129 55.892 56.329 -0.514 0.000 2.050 88 c CB -0.566 41.372 42.510 -0.954 0.000 2.359 88 c HN 0.945 nan 8.230 nan 0.000 0.527 89 A N 3.851 126.596 122.820 -0.127 0.000 2.608 89 A HA 0.837 5.159 4.320 0.004 0.000 0.292 89 A C -1.174 176.335 177.584 -0.124 0.000 1.066 89 A CA -0.463 51.433 52.037 -0.234 0.000 0.676 89 A CB 0.858 19.485 19.000 -0.622 0.000 1.277 89 A HN 1.465 nan 8.150 nan 0.000 0.413 90 F N -0.680 119.142 119.950 -0.213 0.000 2.593 90 F HA 0.865 5.394 4.527 0.004 0.000 0.320 90 F C -0.158 175.563 175.800 -0.132 0.000 1.060 90 F CA -0.798 57.084 58.000 -0.198 0.000 0.940 90 F CB 1.279 40.099 39.000 -0.301 0.000 1.268 90 F HN 0.385 nan 8.300 nan 0.000 0.475 91 T N 3.629 118.301 114.554 0.197 0.000 2.845 91 T HA 0.534 4.887 4.350 0.004 0.000 0.288 91 T C 0.277 175.046 174.700 0.114 0.000 0.980 91 T CA -0.449 61.700 62.100 0.082 0.000 1.071 91 T CB 1.096 70.049 68.868 0.142 0.000 0.941 91 T HN 0.540 nan 8.240 nan 0.000 0.487 99 P HA 0.137 nan 4.420 nan 0.000 0.269 99 P C -1.441 175.828 177.300 -0.052 0.000 1.215 99 P CA -0.544 62.523 63.100 -0.055 0.000 0.780 99 P CB -0.047 31.634 31.700 -0.032 0.000 0.898 100 P HA -0.033 nan 4.420 nan 0.000 0.249 100 P C 0.690 177.962 177.300 -0.046 0.000 1.229 100 P CA 0.813 63.892 63.100 -0.036 0.000 0.788 100 P CB -0.034 31.652 31.700 -0.024 0.000 1.072 101 T N 0.402 114.919 114.554 -0.062 0.000 2.643 101 T HA -0.113 4.239 4.350 0.004 0.000 0.264 101 T C 0.458 175.114 174.700 -0.073 0.000 1.045 101 T CA 1.256 63.315 62.100 -0.068 0.000 1.155 101 T CB -0.973 67.845 68.868 -0.083 0.000 0.863 101 T HN 0.141 nan 8.240 nan 0.000 0.420 102 D N 1.691 122.041 120.400 -0.084 0.000 2.697 102 D HA -0.110 4.533 4.640 0.004 0.000 0.235 102 D C -0.169 176.077 176.300 -0.090 0.000 1.167 102 D CA 0.930 54.886 54.000 -0.073 0.000 0.656 102 D CB -0.943 39.824 40.800 -0.055 0.000 1.025 102 D HN 0.505 nan 8.370 nan 0.000 0.419 103 K N -0.388 119.945 120.400 -0.111 0.000 2.395 103 K HA 0.660 4.983 4.320 0.004 0.000 0.247 103 K C 0.262 176.738 176.600 -0.207 0.000 0.973 103 K CA -0.890 55.314 56.287 -0.138 0.000 0.828 103 K CB 1.911 34.347 32.500 -0.107 0.000 1.272 103 K HN -0.078 nan 8.250 nan 0.000 0.439 104 L N 2.500 123.549 121.223 -0.290 0.000 2.357 104 L HA 0.497 4.840 4.340 0.004 0.000 0.273 104 L C -0.272 176.260 176.870 -0.563 0.000 1.080 104 L CA -0.718 53.805 54.840 -0.528 0.000 0.803 104 L CB 0.749 42.298 42.059 -0.850 0.000 1.174 104 L HN 0.399 nan 8.230 nan 0.000 0.443 105 I N 1.879 121.985 120.570 -0.774 0.000 2.389 105 I HA 0.338 4.510 4.170 0.004 0.000 0.288 105 I C -0.787 174.985 176.117 -0.574 0.000 0.999 105 I CA -0.310 60.633 61.300 -0.595 0.000 1.129 105 I CB 1.401 38.892 38.000 -0.847 0.000 1.288 105 I HN 0.318 nan 8.210 nan 0.000 0.444 106 F N 3.201 123.054 119.950 -0.161 0.000 2.432 106 F HA 0.623 5.152 4.527 0.004 0.000 0.329 106 F C 1.148 176.983 175.800 0.059 0.000 1.076 106 F CA -0.402 57.580 58.000 -0.031 0.000 1.018 106 F CB 1.246 40.250 39.000 0.007 0.000 1.201 106 F HN 0.381 nan 8.300 nan 0.000 0.489 107 G N 0.505 109.509 108.800 0.339 0.000 2.588 107 G HA2 0.254 4.217 3.960 0.004 0.000 0.281 107 G HA3 0.254 4.217 3.960 0.004 0.000 0.281 107 G C 0.560 175.653 174.900 0.323 0.000 1.236 107 G CA -0.634 44.619 45.100 0.255 0.000 0.969 107 G HN 0.808 nan 8.290 nan 0.000 0.504 108 K N -1.085 119.441 120.400 0.211 0.000 2.288 108 K HA 0.322 4.645 4.320 0.004 0.000 0.201 108 K C 0.933 177.591 176.600 0.097 0.000 1.048 108 K CA 0.681 57.081 56.287 0.188 0.000 0.956 108 K CB -0.168 32.406 32.500 0.123 0.000 0.746 108 K HN 1.452 nan 8.250 nan 0.000 0.461 109 G N -0.100 108.623 108.800 -0.129 0.000 2.784 109 G HA2 -0.105 3.858 3.960 0.004 0.000 0.686 109 G HA3 -0.105 3.858 3.960 0.004 0.000 0.686 109 G C -0.889 173.897 174.900 -0.190 0.000 1.156 109 G CA -0.469 44.242 45.100 -0.648 0.000 0.757 109 G HN 0.117 nan 8.290 nan 0.000 0.642 110 T N 2.059 116.567 114.554 -0.077 0.000 2.847 110 T HA 0.557 4.910 4.350 0.004 0.000 0.291 110 T C 0.438 175.202 174.700 0.107 0.000 0.998 110 T CA -0.679 61.457 62.100 0.060 0.000 0.967 110 T CB 1.549 70.496 68.868 0.132 0.000 0.954 110 T HN 0.782 nan 8.240 nan 0.000 0.441 111 R N 2.699 123.244 120.500 0.074 0.000 2.340 111 R HA 0.543 4.885 4.340 0.004 0.000 0.300 111 R C -1.296 175.062 176.300 0.097 0.000 1.069 111 R CA -0.267 55.893 56.100 0.100 0.000 0.984 111 R CB 0.431 30.769 30.300 0.064 0.000 1.003 111 R HN 0.418 nan 8.270 nan 0.000 0.459 112 V N 4.366 124.369 119.914 0.147 0.000 2.419 112 V HA 0.216 4.338 4.120 0.004 0.000 0.287 112 V C -0.590 175.563 176.094 0.098 0.000 1.017 112 V CA -0.677 61.676 62.300 0.088 0.000 0.844 112 V CB 1.855 33.704 31.823 0.043 0.000 1.011 112 V HN 0.841 nan 8.190 nan 0.000 0.429 113 T N 4.582 119.166 114.554 0.050 0.000 2.749 113 T HA 0.541 4.894 4.350 0.004 0.000 0.287 113 T C -0.168 174.546 174.700 0.022 0.000 0.970 113 T CA -0.328 61.797 62.100 0.041 0.000 0.980 113 T CB 1.522 70.407 68.868 0.028 0.000 0.924 113 T HN 0.311 nan 8.240 nan 0.000 0.456 114 V N 4.586 124.516 119.914 0.026 0.000 2.370 114 V HA 0.369 4.492 4.120 0.004 0.000 0.283 114 V C 0.066 176.165 176.094 0.008 0.000 1.023 114 V CA -1.048 61.258 62.300 0.010 0.000 0.857 114 V CB 1.086 32.915 31.823 0.011 0.000 0.985 114 V HN 0.936 nan 8.190 nan 0.000 0.443 115 E N 7.278 127.478 120.200 0.000 0.000 2.216 115 E HA 0.610 4.962 4.350 0.004 0.000 0.279 115 E C -2.616 173.982 176.600 -0.002 0.000 0.997 115 E CA -1.970 54.430 56.400 0.000 0.000 0.817 115 E CB 1.217 30.916 29.700 -0.002 0.000 1.096 115 E HN 0.435 nan 8.360 nan 0.000 0.393 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 116 P CB 0.000 31.701 31.700 0.002 0.000 0.726