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 2cz4_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLVPLKLVTI VAESLLEKRL VEEVKRLGAK GYTITPARGE GSRGIRSVDW DATA SEQUENCE EGQNIRLETI VSEEVALRIL QRLQEEYFPH YAVIAYVENV WVVRGEKYV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.362 176.300 0.103 0.000 2.045 2 D CA 0.000 54.042 54.000 0.070 0.000 0.868 2 D CB 0.000 40.828 40.800 0.046 0.000 0.688 3 L N 2.312 123.629 121.223 0.157 0.000 2.333 3 L HA 0.773 5.113 4.340 0.001 0.000 0.280 3 L C -0.011 177.044 176.870 0.308 0.000 1.004 3 L CA -1.137 53.855 54.840 0.253 0.000 0.820 3 L CB 1.906 44.159 42.059 0.322 0.000 1.247 3 L HN 0.233 nan 8.230 nan 0.000 0.416 4 V N 1.451 121.448 119.914 0.139 0.000 2.962 4 V HA 0.724 4.844 4.120 0.001 0.000 0.313 4 V C -2.737 173.008 176.094 -0.582 0.000 1.099 4 V CA -2.275 59.925 62.300 -0.166 0.000 0.971 4 V CB 2.061 33.820 31.823 -0.107 0.000 1.028 4 V HN 0.523 nan 8.190 nan 0.000 0.430 5 P HA 0.543 nan 4.420 nan 0.000 0.281 5 P C -1.064 175.913 177.300 -0.538 0.000 1.252 5 P CA -0.095 62.250 63.100 -1.258 0.000 0.778 5 P CB 1.644 32.487 31.700 -1.428 0.000 0.895 6 L N 2.196 123.195 121.223 -0.373 0.000 2.485 6 L HA 0.596 4.937 4.340 0.001 0.000 0.245 6 L C -0.105 176.676 176.870 -0.148 0.000 1.137 6 L CA -1.150 53.572 54.840 -0.196 0.000 0.954 6 L CB 1.516 43.495 42.059 -0.132 0.000 1.560 6 L HN 0.129 nan 8.230 nan 0.000 0.403 7 K N 1.421 121.758 120.400 -0.104 0.000 2.316 7 K HA 0.604 4.924 4.320 0.001 0.000 0.251 7 K C -1.448 175.102 176.600 -0.083 0.000 0.934 7 K CA -0.644 55.599 56.287 -0.074 0.000 0.802 7 K CB 2.477 34.945 32.500 -0.054 0.000 1.171 7 K HN 0.283 nan 8.250 nan 0.000 0.426 8 L N 2.547 123.733 121.223 -0.062 0.000 2.280 8 L HA 0.347 4.687 4.340 0.001 0.000 0.287 8 L C -1.096 175.719 176.870 -0.091 0.000 1.023 8 L CA -0.647 54.144 54.840 -0.082 0.000 0.819 8 L CB 1.460 43.486 42.059 -0.055 0.000 1.212 8 L HN 0.286 nan 8.230 nan 0.000 0.420 9 V N 4.324 124.167 119.914 -0.120 0.000 2.439 9 V HA 0.547 4.668 4.120 0.001 0.000 0.282 9 V C 0.195 176.150 176.094 -0.233 0.000 1.039 9 V CA -0.303 61.903 62.300 -0.155 0.000 0.913 9 V CB 1.636 33.391 31.823 -0.113 0.000 0.983 9 V HN 0.845 nan 8.190 nan 0.000 0.460 10 T N 6.467 120.770 114.554 -0.419 0.000 2.824 10 T HA 0.712 5.062 4.350 0.001 0.000 0.282 10 T C -0.503 173.937 174.700 -0.434 0.000 0.993 10 T CA -0.200 61.595 62.100 -0.509 0.000 0.967 10 T CB 1.121 69.447 68.868 -0.904 0.000 0.960 10 T HN 0.399 nan 8.240 nan 0.000 0.441 11 I N 2.600 123.021 120.570 -0.247 0.000 2.499 11 I HA 0.530 4.700 4.170 0.001 0.000 0.288 11 I C -0.826 175.221 176.117 -0.117 0.000 1.048 11 I CA -1.117 60.089 61.300 -0.157 0.000 1.062 11 I CB 2.158 40.068 38.000 -0.152 0.000 1.238 11 I HN 0.253 nan 8.210 nan 0.000 0.426 12 V N 5.062 124.932 119.914 -0.073 0.000 2.448 12 V HA 0.938 5.058 4.120 0.001 0.000 0.295 12 V C 0.013 176.062 176.094 -0.074 0.000 1.025 12 V CA -0.264 62.006 62.300 -0.049 0.000 0.859 12 V CB 1.381 33.209 31.823 0.009 0.000 0.988 12 V HN 0.928 nan 8.190 nan 0.000 0.431 13 A N 3.595 126.368 122.820 -0.079 0.000 2.536 13 A HA 0.735 5.056 4.320 0.001 0.000 0.293 13 A C -0.552 176.996 177.584 -0.061 0.000 1.119 13 A CA -0.747 51.238 52.037 -0.087 0.000 0.654 13 A CB 1.082 19.994 19.000 -0.147 0.000 1.291 13 A HN 0.927 nan 8.150 nan 0.000 0.439 14 E N 0.375 120.550 120.200 -0.042 0.000 2.415 14 E HA 0.239 4.589 4.350 0.001 0.000 0.262 14 E C 0.999 177.576 176.600 -0.038 0.000 1.038 14 E CA 0.294 56.687 56.400 -0.012 0.000 0.921 14 E CB 0.703 30.424 29.700 0.035 0.000 0.950 14 E HN 0.912 nan 8.360 nan 0.000 0.438 15 S N 3.778 119.471 115.700 -0.012 0.000 2.400 15 S HA -0.214 4.256 4.470 0.001 0.000 0.232 15 S C 1.781 176.366 174.600 -0.024 0.000 1.025 15 S CA 0.997 59.184 58.200 -0.023 0.000 0.993 15 S CB -0.468 62.730 63.200 -0.004 0.000 0.808 15 S HN 0.652 nan 8.310 nan 0.000 0.478 16 L N 0.297 121.520 121.223 -0.001 0.000 2.362 16 L HA 0.129 4.470 4.340 0.001 0.000 0.219 16 L C 2.242 179.081 176.870 -0.052 0.000 1.134 16 L CA 0.679 55.520 54.840 0.002 0.000 0.807 16 L CB -0.349 41.735 42.059 0.041 0.000 0.927 16 L HN 0.361 nan 8.230 nan 0.000 0.447 17 L N -0.544 120.611 121.223 -0.112 0.000 2.554 17 L HA -0.117 4.223 4.340 0.001 0.000 0.226 17 L C 2.354 179.127 176.870 -0.162 0.000 1.137 17 L CA 0.322 55.052 54.840 -0.184 0.000 0.863 17 L CB -0.144 41.739 42.059 -0.293 0.000 0.985 17 L HN 0.330 nan 8.230 nan 0.000 0.451 18 E N 0.743 120.867 120.200 -0.126 0.000 2.049 18 E HA -0.317 4.033 4.350 0.001 0.000 0.198 18 E C 2.202 178.713 176.600 -0.149 0.000 1.007 18 E CA 1.517 57.835 56.400 -0.136 0.000 0.809 18 E CB 0.068 29.711 29.700 -0.094 0.000 0.749 18 E HN 0.221 nan 8.360 nan 0.000 0.450 19 K N 0.629 120.969 120.400 -0.100 0.000 2.032 19 K HA -0.191 4.129 4.320 0.001 0.000 0.209 19 K C 2.296 178.838 176.600 -0.098 0.000 1.048 19 K CA 1.496 57.730 56.287 -0.087 0.000 0.927 19 K CB -0.166 32.309 32.500 -0.041 0.000 0.712 19 K HN 0.095 nan 8.250 nan 0.000 0.441 20 R N 0.256 120.710 120.500 -0.075 0.000 2.092 20 R HA -0.010 4.330 4.340 0.001 0.000 0.231 20 R C 2.495 178.722 176.300 -0.121 0.000 1.119 20 R CA 0.978 57.055 56.100 -0.038 0.000 0.970 20 R CB -0.151 30.187 30.300 0.062 0.000 0.864 20 R HN 0.203 nan 8.270 nan 0.000 0.440 21 L N -0.165 120.917 121.223 -0.234 0.000 2.093 21 L HA -0.150 4.190 4.340 0.001 0.000 0.208 21 L C 2.294 178.987 176.870 -0.295 0.000 1.085 21 L CA 0.863 55.502 54.840 -0.335 0.000 0.755 21 L CB -0.327 41.517 42.059 -0.359 0.000 0.904 21 L HN 0.047 nan 8.230 nan 0.000 0.435 22 V N -0.002 119.714 119.914 -0.329 0.000 2.295 22 V HA -0.275 3.845 4.120 0.001 0.000 0.246 22 V C 2.358 178.294 176.094 -0.263 0.000 1.049 22 V CA 1.825 63.853 62.300 -0.454 0.000 1.024 22 V CB -0.426 31.040 31.823 -0.595 0.000 0.648 22 V HN 0.461 nan 8.190 nan 0.000 0.447 23 E N -0.329 119.772 120.200 -0.164 0.000 2.077 23 E HA -0.280 4.070 4.350 0.001 0.000 0.193 23 E C 2.225 178.788 176.600 -0.061 0.000 0.989 23 E CA 1.433 57.784 56.400 -0.082 0.000 0.800 23 E CB -0.112 29.564 29.700 -0.040 0.000 0.746 23 E HN 0.555 nan 8.360 nan 0.000 0.452 24 E N 0.419 120.577 120.200 -0.070 0.000 2.051 24 E HA -0.176 4.175 4.350 0.001 0.000 0.192 24 E C 2.181 178.747 176.600 -0.056 0.000 0.991 24 E CA 1.540 57.917 56.400 -0.038 0.000 0.799 24 E CB -0.080 29.587 29.700 -0.055 0.000 0.748 24 E HN 0.243 nan 8.360 nan 0.000 0.449 25 V N -0.968 118.883 119.914 -0.104 0.000 2.427 25 V HA -0.171 3.949 4.120 0.001 0.000 0.248 25 V C 1.960 178.032 176.094 -0.038 0.000 1.051 25 V CA 1.870 64.124 62.300 -0.077 0.000 1.048 25 V CB -0.530 31.230 31.823 -0.104 0.000 0.666 25 V HN 0.098 nan 8.190 nan 0.000 0.456 26 K N 0.271 120.646 120.400 -0.042 0.000 2.097 26 K HA -0.103 4.217 4.320 0.001 0.000 0.205 26 K C 2.490 179.092 176.600 0.003 0.000 1.050 26 K CA 1.563 57.849 56.287 -0.002 0.000 0.938 26 K CB -0.254 32.248 32.500 0.003 0.000 0.718 26 K HN 0.465 nan 8.250 nan 0.000 0.442 27 R N 1.130 121.627 120.500 -0.005 0.000 2.096 27 R HA -0.055 4.286 4.340 0.001 0.000 0.235 27 R C 1.786 178.091 176.300 0.008 0.000 1.127 27 R CA 1.012 57.115 56.100 0.005 0.000 0.968 27 R CB -0.038 30.268 30.300 0.010 0.000 0.861 27 R HN 0.132 nan 8.270 nan 0.000 0.440 28 L N -0.874 120.352 121.223 0.005 0.000 2.599 28 L HA 0.196 4.536 4.340 0.001 0.000 0.230 28 L C 1.153 178.028 176.870 0.007 0.000 1.141 28 L CA 0.632 55.476 54.840 0.007 0.000 0.877 28 L CB 0.520 42.581 42.059 0.004 0.000 1.009 28 L HN 0.635 nan 8.230 nan 0.000 0.447 29 G N -0.609 108.198 108.800 0.012 0.000 2.229 29 G HA2 -0.173 3.788 3.960 0.001 0.000 0.189 29 G HA3 -0.173 3.788 3.960 0.001 0.000 0.189 29 G C 0.367 175.287 174.900 0.034 0.000 1.000 29 G CA -0.210 44.901 45.100 0.019 0.000 0.663 29 G HN 0.386 nan 8.290 nan 0.000 0.493 30 A N 0.252 123.092 122.820 0.033 0.000 2.462 30 A HA 0.670 4.990 4.320 0.001 0.000 0.243 30 A C 1.050 178.692 177.584 0.097 0.000 1.076 30 A CA 1.010 53.083 52.037 0.059 0.000 0.773 30 A CB 0.352 19.374 19.000 0.037 0.000 1.010 30 A HN 0.347 nan 8.150 nan 0.000 0.493 31 K N 1.027 121.521 120.400 0.158 0.000 2.358 31 K HA 0.292 4.612 4.320 0.001 0.000 0.197 31 K C 0.716 177.435 176.600 0.198 0.000 1.025 31 K CA 0.649 57.034 56.287 0.163 0.000 1.104 31 K CB 0.620 33.204 32.500 0.141 0.000 0.855 31 K HN 0.867 nan 8.250 nan 0.000 0.531 32 G N 0.258 109.196 108.800 0.229 0.000 2.548 32 G HA2 0.487 4.447 3.960 0.001 0.000 0.301 32 G HA3 0.487 4.447 3.960 0.001 0.000 0.301 32 G C -2.033 172.998 174.900 0.219 0.000 1.349 32 G CA -0.777 44.437 45.100 0.190 0.000 0.792 32 G HN 0.109 nan 8.290 nan 0.000 0.481 33 Y N -2.821 117.474 120.300 -0.008 0.000 2.687 33 Y HA 0.771 5.321 4.550 0.000 0.000 0.338 33 Y C -0.968 174.905 175.900 -0.045 0.000 1.189 33 Y CA -1.276 56.794 58.100 -0.049 0.000 1.097 33 Y CB 1.057 39.485 38.460 -0.054 0.000 1.342 33 Y HN 0.632 nan 8.280 nan 0.000 0.461 34 T N 4.120 118.704 114.554 0.049 0.000 2.881 34 T HA 0.624 4.974 4.350 0.001 0.000 0.290 34 T C -1.153 173.591 174.700 0.073 0.000 1.000 34 T CA -0.571 61.515 62.100 -0.024 0.000 0.978 34 T CB 1.221 70.060 68.868 -0.049 0.000 0.997 34 T HN 0.548 nan 8.240 nan 0.000 0.443 35 I N 4.072 124.679 120.570 0.063 0.000 2.377 35 I HA 0.523 4.694 4.170 0.001 0.000 0.293 35 I C 0.730 176.849 176.117 0.003 0.000 0.987 35 I CA -0.619 60.712 61.300 0.052 0.000 1.185 35 I CB 1.297 39.341 38.000 0.073 0.000 1.341 35 I HN 0.774 nan 8.210 nan 0.000 0.455 36 T N 4.048 118.598 114.554 -0.007 0.000 2.901 36 T HA 0.668 5.019 4.350 0.001 0.000 0.293 36 T C -2.880 171.810 174.700 -0.016 0.000 1.084 36 T CA -1.965 60.127 62.100 -0.013 0.000 1.008 36 T CB 2.204 71.067 68.868 -0.008 0.000 1.170 36 T HN 0.296 nan 8.240 nan 0.000 0.509 37 P HA 0.570 nan 4.420 nan 0.000 0.277 37 P C -1.234 176.062 177.300 -0.006 0.000 1.240 37 P CA -0.414 62.675 63.100 -0.017 0.000 0.798 37 P CB 0.898 32.587 31.700 -0.019 0.000 0.979 38 A N 2.444 125.262 122.820 -0.003 0.000 2.549 38 A HA 0.754 5.074 4.320 0.001 0.000 0.297 38 A C -0.268 177.321 177.584 0.009 0.000 1.061 38 A CA -0.644 51.397 52.037 0.006 0.000 0.690 38 A CB 1.798 20.802 19.000 0.007 0.000 1.287 38 A HN 0.755 nan 8.150 nan 0.000 0.402 39 R N 0.517 121.025 120.500 0.014 0.000 3.142 39 R HA 0.892 5.233 4.340 0.001 0.000 0.260 39 R C 0.130 176.441 176.300 0.018 0.000 1.129 39 R CA -0.418 55.692 56.100 0.017 0.000 0.976 39 R CB 0.473 30.784 30.300 0.018 0.000 1.396 39 R HN 2.562 nan 8.270 nan 0.000 0.434 40 G N -0.336 108.475 108.800 0.018 0.000 2.525 40 G HA2 0.074 4.034 3.960 0.001 0.000 0.685 40 G HA3 0.074 4.034 3.960 0.001 0.000 0.685 40 G C -1.116 173.794 174.900 0.017 0.000 1.285 40 G CA -0.344 44.766 45.100 0.016 0.000 0.849 40 G HN 0.895 nan 8.290 nan 0.000 0.653 41 E N -0.814 119.395 120.200 0.015 0.000 2.240 41 E HA -0.076 4.274 4.350 0.001 0.000 0.194 41 E C 1.557 178.166 176.600 0.016 0.000 1.385 41 E CA 1.790 58.199 56.400 0.014 0.000 0.686 41 E CB -1.388 28.321 29.700 0.014 0.000 1.125 41 E HN 2.710 nan 8.360 nan 0.000 0.359 42 G N -0.455 108.355 108.800 0.016 0.000 2.347 42 G HA2 -0.412 3.549 3.960 0.001 0.000 0.247 42 G HA3 -0.412 3.549 3.960 0.001 0.000 0.247 42 G C 0.612 175.525 174.900 0.022 0.000 1.037 42 G CA 0.222 45.333 45.100 0.018 0.000 0.622 42 G HN 0.555 nan 8.290 nan 0.000 0.521 43 S N 1.862 117.576 115.700 0.023 0.000 2.559 43 S HA 0.374 4.844 4.470 0.001 0.000 0.282 43 S C 0.898 175.516 174.600 0.031 0.000 1.336 43 S CA -0.124 58.093 58.200 0.028 0.000 1.037 43 S CB 0.554 63.769 63.200 0.026 0.000 0.853 43 S HN 0.513 nan 8.310 nan 0.000 0.523 44 R N 1.232 121.756 120.500 0.040 0.000 2.539 44 R HA 0.356 4.697 4.340 0.001 0.000 0.275 44 R C 0.923 177.249 176.300 0.044 0.000 1.077 44 R CA -0.224 55.904 56.100 0.047 0.000 1.097 44 R CB 0.064 30.405 30.300 0.068 0.000 1.018 44 R HN 0.770 nan 8.270 nan 0.000 0.483 45 G N 0.936 109.761 108.800 0.041 0.000 2.634 45 G HA2 0.092 4.052 3.960 0.001 0.000 0.255 45 G HA3 0.092 4.052 3.960 0.001 0.000 0.255 45 G C 1.106 176.028 174.900 0.036 0.000 1.205 45 G CA -0.616 44.504 45.100 0.033 0.000 0.884 45 G HN 0.702 nan 8.290 nan 0.000 0.549 46 I N -0.638 119.944 120.570 0.020 0.000 2.530 46 I HA -0.097 4.073 4.170 0.001 0.000 0.257 46 I C 1.967 178.095 176.117 0.019 0.000 1.179 46 I CA 0.881 62.185 61.300 0.007 0.000 1.440 46 I CB 0.202 38.199 38.000 -0.005 0.000 1.087 46 I HN 0.247 nan 8.210 nan 0.000 0.440 47 R N 0.271 120.795 120.500 0.039 0.000 2.362 47 R HA 0.225 4.566 4.340 0.001 0.000 0.227 47 R C 0.836 177.195 176.300 0.098 0.000 0.905 47 R CA 0.009 56.144 56.100 0.058 0.000 1.067 47 R CB -0.331 29.995 30.300 0.043 0.000 1.078 47 R HN 0.194 nan 8.270 nan 0.000 0.516 48 S N 0.518 116.284 115.700 0.109 0.000 2.560 48 S HA 0.000 4.471 4.470 0.001 0.000 0.284 48 S C 1.482 176.214 174.600 0.220 0.000 1.327 48 S CA -0.147 58.132 58.200 0.131 0.000 1.055 48 S CB 1.146 64.415 63.200 0.115 0.000 0.868 48 S HN 0.074 nan 8.310 nan 0.000 0.506 49 V N 3.076 123.070 119.914 0.133 0.000 2.667 49 V HA -0.011 4.110 4.120 0.001 0.000 0.252 49 V C 0.837 176.897 176.094 -0.056 0.000 1.065 49 V CA 1.741 64.079 62.300 0.064 0.000 1.083 49 V CB -0.380 31.422 31.823 -0.034 0.000 0.692 49 V HN 0.954 nan 8.190 nan 0.000 0.468 50 D N -0.225 120.200 120.400 0.041 0.000 2.398 50 D HA -0.032 4.609 4.640 0.001 0.000 0.250 50 D C 0.660 177.093 176.300 0.221 0.000 1.287 50 D CA -0.241 53.781 54.000 0.036 0.000 0.992 50 D CB -0.067 40.758 40.800 0.041 0.000 1.071 50 D HN 0.436 nan 8.370 nan 0.000 0.514 51 W N 2.373 123.676 121.300 0.006 0.000 2.476 51 W HA 0.019 4.679 4.660 0.001 0.000 0.281 51 W C 1.999 178.522 176.519 0.006 0.000 1.230 51 W CA 0.019 57.368 57.345 0.005 0.000 1.287 51 W CB -0.798 28.665 29.460 0.005 0.000 1.108 51 W HN 0.522 nan 8.180 nan 0.000 0.567 52 E N -0.047 120.284 120.200 0.219 0.000 2.110 52 E HA -0.119 4.232 4.350 0.001 0.000 0.193 52 E C 2.340 179.002 176.600 0.104 0.000 0.988 52 E CA 1.592 58.074 56.400 0.136 0.000 0.804 52 E CB -0.598 29.154 29.700 0.088 0.000 0.745 52 E HN 0.139 nan 8.360 nan 0.000 0.458 53 G N 0.147 109.005 108.800 0.097 0.000 2.848 53 G HA2 -0.109 3.852 3.960 0.001 0.000 0.208 53 G HA3 -0.109 3.852 3.960 0.001 0.000 0.208 53 G C 0.364 175.306 174.900 0.070 0.000 1.152 53 G CA -0.182 44.962 45.100 0.073 0.000 0.789 53 G HN 0.226 nan 8.290 nan 0.000 0.531 54 Q N 0.013 119.864 119.800 0.085 0.000 2.260 54 Q HA 0.328 4.669 4.340 0.001 0.000 0.242 54 Q C -0.519 175.501 176.000 0.032 0.000 0.932 54 Q CA -0.189 55.648 55.803 0.057 0.000 0.891 54 Q CB 1.053 29.826 28.738 0.058 0.000 1.222 54 Q HN 0.335 nan 8.270 nan 0.000 0.453 55 N N 0.615 119.323 118.700 0.014 0.000 2.432 55 N HA 0.656 5.397 4.740 0.001 0.000 0.292 55 N C -0.962 174.537 175.510 -0.017 0.000 1.193 55 N CA -0.662 52.386 53.050 -0.002 0.000 0.878 55 N CB 1.408 39.895 38.487 -0.000 0.000 1.252 55 N HN 0.424 nan 8.380 nan 0.000 0.520 56 I N -2.764 117.787 120.570 -0.032 0.000 2.934 56 I HA 0.578 4.748 4.170 0.001 0.000 0.306 56 I C -0.821 175.271 176.117 -0.041 0.000 1.110 56 I CA -1.036 60.241 61.300 -0.038 0.000 1.019 56 I CB 2.202 40.172 38.000 -0.051 0.000 1.227 56 I HN 0.362 nan 8.210 nan 0.000 0.434 57 R N 4.212 124.692 120.500 -0.034 0.000 2.437 57 R HA 0.699 5.040 4.340 0.001 0.000 0.310 57 R C -2.019 174.255 176.300 -0.043 0.000 0.955 57 R CA -0.708 55.369 56.100 -0.039 0.000 0.851 57 R CB 1.776 32.065 30.300 -0.018 0.000 1.161 57 R HN 0.931 nan 8.270 nan 0.000 0.446 58 L N 3.750 124.931 121.223 -0.070 0.000 2.313 58 L HA 0.497 4.837 4.340 0.001 0.000 0.283 58 L C -1.028 175.798 176.870 -0.073 0.000 1.013 58 L CA -0.383 54.425 54.840 -0.053 0.000 0.816 58 L CB 1.570 43.567 42.059 -0.103 0.000 1.236 58 L HN 0.749 nan 8.230 nan 0.000 0.419 59 E N 2.786 122.966 120.200 -0.034 0.000 2.222 59 E HA 0.464 4.814 4.350 0.001 0.000 0.267 59 E C -1.249 175.326 176.600 -0.042 0.000 0.884 59 E CA -0.611 55.747 56.400 -0.070 0.000 0.764 59 E CB 2.439 32.098 29.700 -0.067 0.000 1.169 59 E HN 0.464 nan 8.360 nan 0.000 0.413 60 T N 2.444 116.950 114.554 -0.081 0.000 2.952 60 T HA 0.463 4.813 4.350 0.001 0.000 0.305 60 T C -1.110 173.500 174.700 -0.149 0.000 1.064 60 T CA -0.558 61.493 62.100 -0.082 0.000 1.008 60 T CB 0.652 69.503 68.868 -0.029 0.000 1.078 60 T HN 0.341 nan 8.240 nan 0.000 0.459 61 I N 5.510 125.923 120.570 -0.262 0.000 2.325 61 I HA 0.551 4.721 4.170 0.001 0.000 0.291 61 I C 0.147 176.130 176.117 -0.225 0.000 1.019 61 I CA -0.501 60.594 61.300 -0.341 0.000 1.302 61 I CB 1.013 38.590 38.000 -0.705 0.000 1.401 61 I HN 0.488 nan 8.210 nan 0.000 0.485 62 V N 2.177 122.021 119.914 -0.117 0.000 3.182 62 V HA 0.639 4.759 4.120 0.001 0.000 0.308 62 V C 0.029 176.101 176.094 -0.036 0.000 1.240 62 V CA -0.894 61.383 62.300 -0.038 0.000 1.063 62 V CB 1.460 33.264 31.823 -0.030 0.000 1.076 62 V HN 0.703 nan 8.190 nan 0.000 0.446 63 S N -0.485 115.206 115.700 -0.015 0.000 2.608 63 S HA 0.284 4.755 4.470 0.001 0.000 0.261 63 S C 0.778 175.356 174.600 -0.036 0.000 1.314 63 S CA 0.489 58.672 58.200 -0.029 0.000 0.992 63 S CB 0.605 63.795 63.200 -0.017 0.000 0.935 63 S HN 0.855 nan 8.310 nan 0.000 0.564 64 E N 0.802 120.978 120.200 -0.041 0.000 2.077 64 E HA -0.180 4.170 4.350 0.001 0.000 0.193 64 E C 1.822 178.408 176.600 -0.023 0.000 0.989 64 E CA 1.624 58.003 56.400 -0.034 0.000 0.800 64 E CB -0.213 29.467 29.700 -0.034 0.000 0.746 64 E HN 0.733 nan 8.360 nan 0.000 0.452 65 E N 0.459 120.647 120.200 -0.020 0.000 2.072 65 E HA -0.105 4.245 4.350 0.001 0.000 0.190 65 E C 2.155 178.748 176.600 -0.012 0.000 0.982 65 E CA 0.613 57.005 56.400 -0.014 0.000 0.803 65 E CB -0.199 29.495 29.700 -0.011 0.000 0.755 65 E HN 0.030 nan 8.360 nan 0.000 0.453 66 V N 1.008 120.915 119.914 -0.012 0.000 2.427 66 V HA -0.229 3.891 4.120 0.001 0.000 0.248 66 V C 2.170 178.255 176.094 -0.016 0.000 1.051 66 V CA 1.621 63.915 62.300 -0.009 0.000 1.048 66 V CB -0.797 31.024 31.823 -0.004 0.000 0.666 66 V HN 0.328 nan 8.190 nan 0.000 0.456 67 A N -0.006 122.801 122.820 -0.022 0.000 1.883 67 A HA -0.172 4.148 4.320 0.001 0.000 0.217 67 A C 2.161 179.733 177.584 -0.021 0.000 1.186 67 A CA 1.769 53.789 52.037 -0.028 0.000 0.624 67 A CB -0.525 18.456 19.000 -0.031 0.000 0.822 67 A HN 0.455 nan 8.150 nan 0.000 0.444 68 L N -1.265 119.947 121.223 -0.017 0.000 2.217 68 L HA -0.090 4.251 4.340 0.001 0.000 0.211 68 L C 2.695 179.558 176.870 -0.012 0.000 1.107 68 L CA 1.479 56.309 54.840 -0.015 0.000 0.783 68 L CB -0.731 41.320 42.059 -0.014 0.000 0.919 68 L HN 0.529 nan 8.230 nan 0.000 0.442 69 R N 0.772 121.267 120.500 -0.008 0.000 2.075 69 R HA -0.119 4.221 4.340 0.001 0.000 0.232 69 R C 2.293 178.595 176.300 0.003 0.000 1.126 69 R CA 1.155 57.254 56.100 -0.001 0.000 0.963 69 R CB -0.040 30.260 30.300 0.001 0.000 0.858 69 R HN 0.247 nan 8.270 nan 0.000 0.435 70 I N 0.755 121.321 120.570 -0.005 0.000 2.202 70 I HA -0.297 3.873 4.170 0.001 0.000 0.242 70 I C 2.122 178.240 176.117 0.001 0.000 1.091 70 I CA 1.165 62.461 61.300 -0.008 0.000 1.368 70 I CB -0.169 37.813 38.000 -0.031 0.000 1.058 70 I HN 0.216 nan 8.210 nan 0.000 0.410 71 L N 0.066 121.283 121.223 -0.010 0.000 2.083 71 L HA -0.253 4.088 4.340 0.001 0.000 0.209 71 L C 2.651 179.504 176.870 -0.028 0.000 1.083 71 L CA 1.354 56.185 54.840 -0.015 0.000 0.752 71 L CB -0.579 41.463 42.059 -0.028 0.000 0.899 71 L HN 0.310 nan 8.230 nan 0.000 0.433 72 Q N 0.419 120.208 119.800 -0.018 0.000 2.050 72 Q HA -0.256 4.084 4.340 0.001 0.000 0.202 72 Q C 2.265 178.277 176.000 0.021 0.000 0.980 72 Q CA 1.610 57.402 55.803 -0.019 0.000 0.840 72 Q CB -0.087 28.645 28.738 -0.010 0.000 0.898 72 Q HN 0.140 nan 8.270 nan 0.000 0.424 73 R N 0.168 120.701 120.500 0.055 0.000 2.091 73 R HA -0.097 4.243 4.340 0.001 0.000 0.238 73 R C 1.980 178.416 176.300 0.228 0.000 1.136 73 R CA 1.731 57.903 56.100 0.119 0.000 0.959 73 R CB -0.734 29.635 30.300 0.114 0.000 0.856 73 R HN 0.463 nan 8.270 nan 0.000 0.437 74 L N 0.021 121.369 121.223 0.209 0.000 2.056 74 L HA -0.143 4.198 4.340 0.001 0.000 0.207 74 L C 2.792 179.897 176.870 0.392 0.000 1.078 74 L CA 1.866 56.929 54.840 0.372 0.000 0.749 74 L CB -0.597 41.640 42.059 0.296 0.000 0.901 74 L HN 0.397 nan 8.230 nan 0.000 0.433 75 Q N 0.228 120.049 119.800 0.036 0.000 2.084 75 Q HA -0.243 4.097 4.340 0.001 0.000 0.202 75 Q C 1.979 177.988 176.000 0.015 0.000 0.978 75 Q CA 1.794 57.484 55.803 -0.189 0.000 0.844 75 Q CB 0.129 28.695 28.738 -0.286 0.000 0.898 75 Q HN 0.548 nan 8.270 nan 0.000 0.426 76 E N -0.343 119.890 120.200 0.054 0.000 2.033 76 E HA -0.173 4.178 4.350 0.001 0.000 0.189 76 E C 1.811 178.447 176.600 0.061 0.000 0.979 76 E CA 1.160 57.587 56.400 0.044 0.000 0.802 76 E CB 0.105 29.827 29.700 0.038 0.000 0.763 76 E HN 0.208 nan 8.360 nan 0.000 0.449 77 E N -0.550 119.711 120.200 0.101 0.000 2.216 77 E HA -0.055 4.296 4.350 0.001 0.000 0.192 77 E C 1.144 177.664 176.600 -0.133 0.000 0.973 77 E CA 0.973 57.354 56.400 -0.032 0.000 0.851 77 E CB 0.134 29.749 29.700 -0.143 0.000 0.804 77 E HN 0.260 nan 8.360 nan 0.000 0.477 78 Y N -1.770 118.690 120.300 0.267 0.000 2.464 78 Y HA 0.184 4.734 4.550 0.000 0.000 0.288 78 Y C 1.597 177.675 175.900 0.296 0.000 1.133 78 Y CA 0.188 58.488 58.100 0.334 0.000 1.223 78 Y CB -0.346 38.244 38.460 0.216 0.000 1.187 78 Y HN -0.037 nan 8.280 nan 0.000 0.539 79 F N 0.922 120.995 119.950 0.204 0.000 2.192 79 F HA -0.127 4.401 4.527 0.001 0.000 0.301 79 F C -0.643 175.141 175.800 -0.027 0.000 1.079 79 F CA 1.300 59.359 58.000 0.099 0.000 1.303 79 F CB -1.773 37.263 39.000 0.060 0.000 1.024 79 F HN 0.095 nan 8.300 nan 0.000 0.494 80 P HA -0.082 nan 4.420 nan 0.000 0.225 80 P C 0.396 177.428 177.300 -0.446 0.000 1.156 80 P CA 1.615 64.534 63.100 -0.301 0.000 0.787 80 P CB -0.037 31.349 31.700 -0.523 0.000 0.802 81 H N -4.597 114.451 119.070 -0.035 0.000 3.046 81 H HA 0.275 4.831 4.556 0.001 0.000 0.262 81 H C -0.176 174.836 175.328 -0.528 0.000 1.044 81 H CA -0.048 55.825 56.048 -0.292 0.000 1.209 81 H CB 0.222 29.728 29.762 -0.426 0.000 1.507 81 H HN 0.105 nan 8.280 nan 0.000 0.507 82 Y N -0.236 120.107 120.300 0.072 0.000 2.609 82 Y HA 0.598 5.149 4.550 0.001 0.000 0.342 82 Y C -0.467 175.387 175.900 -0.076 0.000 1.058 82 Y CA -1.802 56.312 58.100 0.022 0.000 1.055 82 Y CB 1.486 39.980 38.460 0.056 0.000 1.292 82 Y HN -0.026 nan 8.280 nan 0.000 0.476 83 A N 1.856 124.733 122.820 0.096 0.000 2.350 83 A HA 0.627 4.948 4.320 0.001 0.000 0.293 83 A C -0.996 176.522 177.584 -0.110 0.000 1.231 83 A CA -0.240 51.780 52.037 -0.029 0.000 0.883 83 A CB -0.561 18.441 19.000 0.003 0.000 1.133 83 A HN 0.469 nan 8.150 nan 0.000 0.533 84 V N 4.037 123.748 119.914 -0.338 0.000 2.876 84 V HA 0.498 4.619 4.120 0.001 0.000 0.312 84 V C -0.336 175.482 176.094 -0.459 0.000 1.085 84 V CA -0.424 61.599 62.300 -0.461 0.000 0.945 84 V CB 2.071 33.449 31.823 -0.742 0.000 1.017 84 V HN 0.761 nan 8.190 nan 0.000 0.428 85 I N 2.805 123.278 120.570 -0.162 0.000 2.465 85 I HA 0.848 5.018 4.170 0.001 0.000 0.291 85 I C -0.126 176.089 176.117 0.163 0.000 1.014 85 I CA -0.604 60.740 61.300 0.072 0.000 1.093 85 I CB 1.995 40.071 38.000 0.127 0.000 1.267 85 I HN 0.732 nan 8.210 nan 0.000 0.431 86 A N 6.286 129.318 122.820 0.354 0.000 2.459 86 A HA 0.826 5.147 4.320 0.001 0.000 0.296 86 A C -1.491 176.245 177.584 0.254 0.000 1.039 86 A CA -0.430 51.738 52.037 0.218 0.000 0.698 86 A CB 1.176 20.352 19.000 0.294 0.000 1.261 86 A HN 0.729 nan 8.150 nan 0.000 0.405 87 Y N -0.704 119.636 120.300 0.066 0.000 2.655 87 Y HA 0.841 5.392 4.550 0.001 0.000 0.336 87 Y C -1.123 174.787 175.900 0.017 0.000 1.154 87 Y CA -1.576 56.547 58.100 0.039 0.000 1.055 87 Y CB 1.225 39.707 38.460 0.037 0.000 1.295 87 Y HN 0.913 nan 8.280 nan 0.000 0.465 88 V N 1.350 121.389 119.914 0.208 0.000 2.876 88 V HA 0.691 4.811 4.120 0.001 0.000 0.312 88 V C -1.497 174.689 176.094 0.152 0.000 1.085 88 V CA -0.500 61.855 62.300 0.092 0.000 0.945 88 V CB 1.973 33.817 31.823 0.034 0.000 1.017 88 V HN 1.010 nan 8.190 nan 0.000 0.428 89 E N 3.508 123.769 120.200 0.102 0.000 2.393 89 E HA 0.437 4.787 4.350 0.001 0.000 0.273 89 E C -1.285 175.347 176.600 0.054 0.000 0.918 89 E CA -1.026 55.433 56.400 0.100 0.000 0.773 89 E CB 2.070 31.853 29.700 0.137 0.000 1.275 89 E HN 0.556 nan 8.360 nan 0.000 0.451 90 N N 0.884 119.621 118.700 0.062 0.000 2.488 90 N HA 0.310 5.050 4.740 0.001 0.000 0.274 90 N C -0.952 174.609 175.510 0.085 0.000 1.111 90 N CA -0.329 52.755 53.050 0.056 0.000 0.974 90 N CB 1.265 39.804 38.487 0.087 0.000 1.089 90 N HN 0.511 nan 8.380 nan 0.000 0.465 91 V N 0.028 119.967 119.914 0.040 0.000 3.078 91 V HA 0.719 4.840 4.120 0.001 0.000 0.311 91 V C -1.309 174.810 176.094 0.041 0.000 1.138 91 V CA -1.064 61.292 62.300 0.094 0.000 1.007 91 V CB 1.251 33.094 31.823 0.033 0.000 1.045 91 V HN 0.560 nan 8.190 nan 0.000 0.432 92 W N 1.386 122.689 121.300 0.006 0.000 2.587 92 W HA 0.816 5.476 4.660 0.000 0.000 0.324 92 W C -0.684 175.845 176.519 0.017 0.000 1.040 92 W CA -0.580 56.773 57.345 0.014 0.000 1.222 92 W CB 2.160 31.629 29.460 0.014 0.000 1.381 92 W HN 0.592 nan 8.180 nan 0.000 0.483 93 V N 4.098 124.100 119.914 0.146 0.000 2.604 93 V HA 0.368 4.488 4.120 0.001 0.000 0.305 93 V C -0.216 175.961 176.094 0.138 0.000 1.043 93 V CA -1.321 61.049 62.300 0.118 0.000 0.888 93 V CB 1.579 33.447 31.823 0.074 0.000 0.995 93 V HN 0.212 nan 8.190 nan 0.000 0.429 94 V N 6.531 126.522 119.914 0.128 0.000 2.529 94 V HA 0.256 4.377 4.120 0.001 0.000 0.292 94 V C 1.131 177.287 176.094 0.103 0.000 1.028 94 V CA -0.223 62.141 62.300 0.107 0.000 1.074 94 V CB 0.184 32.057 31.823 0.084 0.000 0.958 94 V HN 0.917 nan 8.190 nan 0.000 0.481 95 R N 3.223 123.766 120.500 0.072 0.000 3.627 95 R HA -0.192 4.148 4.340 0.001 0.000 0.281 95 R C 1.475 177.794 176.300 0.032 0.000 1.140 95 R CA 0.835 56.955 56.100 0.033 0.000 0.761 95 R CB -2.068 28.236 30.300 0.006 0.000 1.181 95 R HN 1.046 nan 8.270 nan 0.000 0.472 96 G N 0.453 109.311 108.800 0.095 0.000 2.498 96 G HA2 -0.221 3.739 3.960 0.001 0.000 0.219 96 G HA3 -0.221 3.739 3.960 0.001 0.000 0.219 96 G C 1.229 176.174 174.900 0.074 0.000 1.119 96 G CA 0.765 45.971 45.100 0.175 0.000 0.766 96 G HN 0.404 nan 8.290 nan 0.000 0.552 97 E N 0.937 121.135 120.200 -0.002 0.000 2.171 97 E HA -0.175 4.175 4.350 0.001 0.000 0.197 97 E C 2.414 178.966 176.600 -0.080 0.000 0.997 97 E CA 1.426 57.808 56.400 -0.030 0.000 0.810 97 E CB -0.126 29.555 29.700 -0.032 0.000 0.738 97 E HN 0.735 nan 8.360 nan 0.000 0.467 98 K N -0.324 119.964 120.400 -0.187 0.000 2.362 98 K HA -0.138 4.183 4.320 0.001 0.000 0.200 98 K C 0.907 177.295 176.600 -0.353 0.000 1.046 98 K CA 1.122 57.230 56.287 -0.298 0.000 0.952 98 K CB -0.154 32.095 32.500 -0.417 0.000 0.753 98 K HN 0.194 nan 8.250 nan 0.000 0.466 99 Y N 1.420 121.706 120.300 -0.024 0.000 2.482 99 Y HA 0.122 4.673 4.550 0.000 0.000 0.270 99 Y C 1.230 177.114 175.900 -0.027 0.000 1.152 99 Y CA -0.551 57.535 58.100 -0.024 0.000 1.292 99 Y CB 0.180 38.623 38.460 -0.029 0.000 1.070 99 Y HN -0.198 nan 8.280 nan 0.000 0.528 100 V N 0.000 119.959 119.914 0.075 0.000 2.409 100 V HA 0.000 4.120 4.120 0.001 0.000 0.244 100 V CA 0.000 62.322 62.300 0.036 0.000 1.235 100 V CB 0.000 31.827 31.823 0.006 0.000 1.184 100 V HN 0.000 nan 8.190 nan 0.000 0.556