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 2o67_1_C DATA FIRST_RESID 3 DATA SEQUENCE SSDYIPDSKF YKVEAIVRPW RIQQVSSALL KIGIRGVTVS DVRGFXXXXX DATA SEQUENCE XXXXXXXXXX XXDKFVAKVK MEIVVKKDQV ESVINTIIEG ARTGEIGDGK DATA SEQUENCE IFVLPVSDVI RVRTGERGEK A 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.467 174.600 -0.222 0.000 1.055 3 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 3 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 4 S N 0.168 115.633 115.700 -0.391 0.000 2.648 4 S HA 0.267 4.739 4.470 0.004 0.000 0.270 4 S C -0.204 173.813 174.600 -0.971 0.000 1.080 4 S CA 0.272 58.025 58.200 -0.747 0.000 1.159 4 S CB 0.093 63.066 63.200 -0.379 0.000 1.091 4 S HN 0.558 nan 8.310 nan 0.000 0.605 5 D N 2.426 122.521 120.400 -0.508 0.000 2.608 5 D HA 0.247 4.889 4.640 0.004 0.000 0.224 5 D C -0.701 175.458 176.300 -0.236 0.000 1.123 5 D CA -0.396 53.416 54.000 -0.314 0.000 1.030 5 D CB -0.785 39.928 40.800 -0.145 0.000 1.093 5 D HN 0.335 nan 8.370 nan 0.000 0.497 6 Y N 0.987 121.259 120.300 -0.047 0.000 2.652 6 Y HA 0.125 4.678 4.550 0.004 0.000 0.344 6 Y C 1.027 176.970 175.900 0.073 0.000 1.254 6 Y CA 0.017 58.094 58.100 -0.037 0.000 1.480 6 Y CB 0.328 38.657 38.460 -0.218 0.000 1.345 6 Y HN 0.137 nan 8.280 nan 0.000 0.617 7 I N 3.738 124.456 120.570 0.246 0.000 2.465 7 I HA 0.356 4.529 4.170 0.004 0.000 0.291 7 I C -2.144 174.088 176.117 0.191 0.000 1.014 7 I CA -2.172 59.238 61.300 0.182 0.000 1.093 7 I CB 1.585 39.650 38.000 0.108 0.000 1.267 7 I HN 0.483 nan 8.210 nan 0.000 0.431 8 P HA 0.147 nan 4.420 nan 0.000 0.272 8 P C -0.873 176.557 177.300 0.218 0.000 1.223 8 P CA -0.376 62.811 63.100 0.145 0.000 0.784 8 P CB 0.448 32.200 31.700 0.086 0.000 0.923 9 D N 0.179 120.676 120.400 0.163 0.000 2.414 9 D HA 0.334 4.977 4.640 0.004 0.000 0.242 9 D C -0.507 175.848 176.300 0.092 0.000 1.129 9 D CA 0.603 54.714 54.000 0.184 0.000 0.885 9 D CB 0.363 41.228 40.800 0.107 0.000 1.198 9 D HN 0.212 nan 8.370 nan 0.000 0.437 10 S N 2.195 117.934 115.700 0.064 0.000 2.547 10 S HA 0.234 4.706 4.470 0.004 0.000 0.270 10 S C 0.354 174.886 174.600 -0.113 0.000 1.150 10 S CA -0.802 57.294 58.200 -0.173 0.000 0.850 10 S CB 1.461 64.305 63.200 -0.593 0.000 1.118 10 S HN 0.480 nan 8.310 nan 0.000 0.461 11 K N 0.964 121.297 120.400 -0.112 0.000 2.167 11 K HA 0.183 4.505 4.320 0.004 0.000 0.203 11 K C -0.577 175.766 176.600 -0.428 0.000 1.052 11 K CA 1.009 57.167 56.287 -0.215 0.000 0.956 11 K CB 0.094 32.468 32.500 -0.210 0.000 0.735 11 K HN 0.550 nan 8.250 nan 0.000 0.451 12 F N -0.969 118.892 119.950 -0.148 0.000 2.561 12 F HA 0.391 4.921 4.527 0.004 0.000 0.321 12 F C -0.776 174.815 175.800 -0.347 0.000 1.065 12 F CA -0.976 56.961 58.000 -0.105 0.000 0.934 12 F CB 1.458 40.414 39.000 -0.073 0.000 1.215 12 F HN -0.211 nan 8.300 nan 0.000 0.471 13 Y N 0.288 120.702 120.300 0.190 0.000 2.534 13 Y HA 0.421 4.974 4.550 0.004 0.000 0.345 13 Y C -0.679 175.257 175.900 0.059 0.000 1.031 13 Y CA -1.351 56.792 58.100 0.071 0.000 1.022 13 Y CB 2.155 40.591 38.460 -0.040 0.000 1.292 13 Y HN 0.383 nan 8.280 nan 0.000 0.459 14 K N 1.676 122.182 120.400 0.176 0.000 2.227 14 K HA 0.621 4.943 4.320 0.004 0.000 0.280 14 K C -1.686 174.975 176.600 0.100 0.000 1.041 14 K CA -0.296 56.057 56.287 0.110 0.000 0.905 14 K CB 0.771 33.315 32.500 0.072 0.000 1.068 14 K HN 0.468 nan 8.250 nan 0.000 0.470 15 V N 4.882 124.835 119.914 0.065 0.000 2.333 15 V HA 0.253 4.376 4.120 0.004 0.000 0.274 15 V C -0.300 175.813 176.094 0.033 0.000 1.028 15 V CA -0.557 61.761 62.300 0.029 0.000 0.851 15 V CB 0.904 32.724 31.823 -0.005 0.000 1.000 15 V HN 0.824 nan 8.190 nan 0.000 0.456 16 E N 3.377 123.612 120.200 0.059 0.000 2.129 16 E HA 0.695 5.048 4.350 0.004 0.000 0.268 16 E C -0.540 176.062 176.600 0.004 0.000 0.900 16 E CA -0.483 55.965 56.400 0.081 0.000 0.755 16 E CB 1.621 31.440 29.700 0.197 0.000 1.117 16 E HN 0.812 nan 8.360 nan 0.000 0.410 17 A N 5.397 128.196 122.820 -0.034 0.000 2.318 17 A HA 0.501 4.824 4.320 0.004 0.000 0.317 17 A C -0.752 176.785 177.584 -0.077 0.000 1.159 17 A CA -0.697 51.275 52.037 -0.107 0.000 0.799 17 A CB 0.635 19.576 19.000 -0.098 0.000 1.194 17 A HN 0.524 nan 8.150 nan 0.000 0.479 18 I N 4.537 125.038 120.570 -0.114 0.000 2.330 18 I HA 0.434 4.607 4.170 0.004 0.000 0.286 18 I C 0.122 176.191 176.117 -0.081 0.000 1.025 18 I CA -0.355 60.912 61.300 -0.054 0.000 1.197 18 I CB 0.331 38.335 38.000 0.008 0.000 1.358 18 I HN 0.510 nan 8.210 nan 0.000 0.467 19 V N 4.161 124.030 119.914 -0.076 0.000 3.141 19 V HA 0.641 4.764 4.120 0.004 0.000 0.312 19 V C 0.143 176.178 176.094 -0.098 0.000 1.157 19 V CA -1.382 60.855 62.300 -0.106 0.000 1.041 19 V CB 1.982 33.722 31.823 -0.138 0.000 1.071 19 V HN 0.644 nan 8.190 nan 0.000 0.441 20 R N 1.692 122.103 120.500 -0.149 0.000 2.570 20 R HA 0.217 4.560 4.340 0.004 0.000 0.277 20 R C -1.790 174.428 176.300 -0.137 0.000 1.039 20 R CA -0.687 55.329 56.100 -0.139 0.000 1.065 20 R CB 0.305 30.427 30.300 -0.297 0.000 0.964 20 R HN 0.591 nan 8.270 nan 0.000 0.428 21 P HA -0.198 nan 4.420 nan 0.000 0.218 21 P C 0.663 178.013 177.300 0.084 0.000 1.148 21 P CA 1.223 64.352 63.100 0.049 0.000 0.822 21 P CB -0.013 31.751 31.700 0.107 0.000 0.784 22 W N -1.341 119.955 121.300 -0.007 0.000 3.180 22 W HA 0.197 4.859 4.660 0.003 0.000 0.254 22 W C 0.330 176.845 176.519 -0.007 0.000 1.318 22 W CA 0.015 57.356 57.345 -0.006 0.000 1.608 22 W CB -0.753 28.704 29.460 -0.005 0.000 1.124 22 W HN -0.132 nan 8.180 nan 0.000 0.694 23 R N 1.625 121.871 120.500 -0.423 0.000 2.427 23 R HA 0.104 4.447 4.340 0.004 0.000 0.262 23 R C 1.835 178.023 176.300 -0.188 0.000 0.943 23 R CA 0.239 56.093 56.100 -0.411 0.000 1.081 23 R CB -0.906 29.056 30.300 -0.564 0.000 1.166 23 R HN 0.487 nan 8.270 nan 0.000 0.534 24 I N -0.700 119.809 120.570 -0.102 0.000 2.118 24 I HA -0.308 3.865 4.170 0.004 0.000 0.241 24 I C 1.773 177.865 176.117 -0.042 0.000 1.070 24 I CA 1.446 62.712 61.300 -0.057 0.000 1.327 24 I CB -0.428 37.560 38.000 -0.020 0.000 1.034 24 I HN -0.107 nan 8.210 nan 0.000 0.405 25 Q N 0.993 120.781 119.800 -0.020 0.000 2.119 25 Q HA -0.184 4.158 4.340 0.004 0.000 0.201 25 Q C 2.298 178.286 176.000 -0.021 0.000 0.972 25 Q CA 1.686 57.484 55.803 -0.009 0.000 0.847 25 Q CB -0.444 28.302 28.738 0.014 0.000 0.903 25 Q HN 0.663 nan 8.270 nan 0.000 0.433 26 Q N 0.019 119.797 119.800 -0.037 0.000 2.096 26 Q HA -0.111 4.232 4.340 0.004 0.000 0.204 26 Q C 2.252 178.218 176.000 -0.057 0.000 0.982 26 Q CA 1.508 57.282 55.803 -0.048 0.000 0.850 26 Q CB -0.246 28.444 28.738 -0.080 0.000 0.901 26 Q HN 0.153 nan 8.270 nan 0.000 0.422 27 V N -0.381 119.489 119.914 -0.074 0.000 2.307 27 V HA -0.242 3.881 4.120 0.004 0.000 0.245 27 V C 2.223 178.292 176.094 -0.043 0.000 1.045 27 V CA 1.757 64.017 62.300 -0.066 0.000 1.024 27 V CB -0.836 30.938 31.823 -0.081 0.000 0.651 27 V HN 0.380 nan 8.190 nan 0.000 0.449 28 S N -0.231 115.448 115.700 -0.036 0.000 2.359 28 S HA -0.240 4.233 4.470 0.004 0.000 0.224 28 S C 2.272 176.863 174.600 -0.016 0.000 1.035 28 S CA 2.271 60.458 58.200 -0.022 0.000 1.018 28 S CB -0.344 62.846 63.200 -0.017 0.000 0.876 28 S HN 0.593 nan 8.310 nan 0.000 0.448 29 S N 1.022 116.713 115.700 -0.015 0.000 2.356 29 S HA 0.015 4.487 4.470 0.004 0.000 0.223 29 S C 2.214 176.807 174.600 -0.011 0.000 1.032 29 S CA 1.109 59.303 58.200 -0.010 0.000 1.005 29 S CB -0.673 62.523 63.200 -0.007 0.000 0.867 29 S HN 0.709 nan 8.310 nan 0.000 0.449 30 A N 1.153 123.962 122.820 -0.018 0.000 1.933 30 A HA 0.009 4.331 4.320 0.004 0.000 0.218 30 A C 2.083 179.659 177.584 -0.014 0.000 1.175 30 A CA 1.098 53.124 52.037 -0.018 0.000 0.628 30 A CB -0.660 18.324 19.000 -0.026 0.000 0.814 30 A HN 0.463 nan 8.150 nan 0.000 0.444 31 L N -0.569 120.644 121.223 -0.016 0.000 2.141 31 L HA -0.115 4.227 4.340 0.004 0.000 0.209 31 L C 2.518 179.386 176.870 -0.004 0.000 1.094 31 L CA 0.597 55.431 54.840 -0.010 0.000 0.763 31 L CB -0.335 41.717 42.059 -0.011 0.000 0.908 31 L HN 0.424 nan 8.230 nan 0.000 0.437 32 L N 0.347 121.568 121.223 -0.004 0.000 2.093 32 L HA -0.202 4.141 4.340 0.004 0.000 0.208 32 L C 2.270 179.140 176.870 0.000 0.000 1.085 32 L CA 1.788 56.628 54.840 -0.001 0.000 0.755 32 L CB -0.427 41.632 42.059 -0.001 0.000 0.904 32 L HN 0.289 nan 8.230 nan 0.000 0.435 33 K N 0.122 120.521 120.400 -0.002 0.000 2.360 33 K HA -0.110 4.213 4.320 0.004 0.000 0.201 33 K C 1.589 178.189 176.600 -0.000 0.000 1.046 33 K CA 1.335 57.621 56.287 -0.001 0.000 0.945 33 K CB -0.078 32.420 32.500 -0.003 0.000 0.750 33 K HN 0.563 nan 8.250 nan 0.000 0.464 34 I N -4.817 115.753 120.570 0.000 0.000 4.025 34 I HA 0.358 4.531 4.170 0.004 0.000 0.336 34 I C 0.757 176.878 176.117 0.006 0.000 1.390 34 I CA -0.025 61.276 61.300 0.002 0.000 1.099 34 I CB 0.817 38.818 38.000 0.002 0.000 1.049 34 I HN 0.080 nan 8.210 nan 0.000 0.394 35 G N 2.204 111.007 108.800 0.006 0.000 2.157 35 G HA2 -0.228 3.734 3.960 0.004 0.000 0.248 35 G HA3 -0.228 3.734 3.960 0.004 0.000 0.248 35 G C 0.025 174.933 174.900 0.012 0.000 0.979 35 G CA 0.041 45.146 45.100 0.009 0.000 0.650 35 G HN 0.441 nan 8.290 nan 0.000 0.529 36 I N 1.439 122.016 120.570 0.012 0.000 2.312 36 I HA 0.430 4.603 4.170 0.004 0.000 0.291 36 I C 0.954 177.078 176.117 0.012 0.000 1.031 36 I CA -0.452 60.858 61.300 0.016 0.000 1.293 36 I CB 0.743 38.754 38.000 0.018 0.000 1.403 36 I HN 0.074 nan 8.210 nan 0.000 0.484 37 R N 3.449 123.957 120.500 0.014 0.000 2.856 37 R HA 0.686 5.029 4.340 0.004 0.000 0.258 37 R C 0.400 176.706 176.300 0.010 0.000 1.066 37 R CA -0.586 55.520 56.100 0.009 0.000 1.045 37 R CB 1.520 31.825 30.300 0.008 0.000 1.178 37 R HN 0.797 nan 8.270 nan 0.000 0.499 38 G N 0.252 109.055 108.800 0.005 0.000 2.255 38 G HA2 -0.195 3.767 3.960 0.004 0.000 0.239 38 G HA3 -0.195 3.767 3.960 0.004 0.000 0.239 38 G C -0.353 174.548 174.900 0.002 0.000 1.083 38 G CA -0.267 44.835 45.100 0.003 0.000 0.826 38 G HN 0.296 nan 8.290 nan 0.000 0.493 39 V N 1.000 120.914 119.914 -0.000 0.000 2.583 39 V HA 0.678 4.800 4.120 0.004 0.000 0.287 39 V C 1.130 177.222 176.094 -0.005 0.000 1.051 39 V CA 0.545 62.843 62.300 -0.003 0.000 1.010 39 V CB 1.548 33.366 31.823 -0.007 0.000 0.988 39 V HN 0.920 nan 8.190 nan 0.000 0.478 40 T N 3.197 117.749 114.554 -0.005 0.000 2.824 40 T HA 0.647 5.000 4.350 0.004 0.000 0.280 40 T C -0.816 173.880 174.700 -0.007 0.000 0.995 40 T CA -0.604 61.492 62.100 -0.006 0.000 1.009 40 T CB 1.547 70.411 68.868 -0.007 0.000 0.955 40 T HN 0.698 nan 8.240 nan 0.000 0.452 41 V N 3.926 123.834 119.914 -0.009 0.000 2.604 41 V HA 0.876 4.999 4.120 0.004 0.000 0.305 41 V C -0.678 175.409 176.094 -0.011 0.000 1.043 41 V CA -0.154 62.140 62.300 -0.011 0.000 0.888 41 V CB 1.846 33.662 31.823 -0.012 0.000 0.995 41 V HN 1.361 nan 8.190 nan 0.000 0.429 42 S N 3.769 119.462 115.700 -0.012 0.000 2.569 42 S HA 0.643 5.116 4.470 0.004 0.000 0.280 42 S C -1.418 173.170 174.600 -0.019 0.000 1.111 42 S CA -0.955 57.236 58.200 -0.015 0.000 0.887 42 S CB 1.896 65.087 63.200 -0.015 0.000 1.095 42 S HN 0.710 nan 8.310 nan 0.000 0.476 43 D N 1.678 122.062 120.400 -0.027 0.000 2.312 43 D HA 0.509 5.151 4.640 0.004 0.000 0.252 43 D C 0.505 176.775 176.300 -0.051 0.000 1.150 43 D CA -0.123 53.856 54.000 -0.035 0.000 0.870 43 D CB 1.537 42.313 40.800 -0.040 0.000 1.153 43 D HN 0.645 nan 8.370 nan 0.000 0.457 44 V N 0.065 119.947 119.914 -0.053 0.000 3.164 44 V HA 0.840 4.963 4.120 0.004 0.000 0.313 44 V C -0.870 175.164 176.094 -0.101 0.000 1.188 44 V CA -1.162 61.095 62.300 -0.072 0.000 1.058 44 V CB 2.511 34.313 31.823 -0.034 0.000 1.110 44 V HN 0.671 nan 8.190 nan 0.000 0.453 45 R N 0.472 120.888 120.500 -0.140 0.000 2.566 45 R HA 0.781 5.124 4.340 0.004 0.000 0.271 45 R C -0.374 175.834 176.300 -0.154 0.000 1.071 45 R CA -0.255 55.748 56.100 -0.160 0.000 0.915 45 R CB 1.614 31.717 30.300 -0.328 0.000 1.228 45 R HN 1.244 nan 8.270 nan 0.000 0.449 46 G N 1.602 110.355 108.800 -0.079 0.000 2.705 46 G HA2 0.673 4.635 3.960 0.004 0.000 0.299 46 G HA3 0.673 4.635 3.960 0.004 0.000 0.299 46 G C -1.076 173.720 174.900 -0.174 0.000 1.315 46 G CA -0.864 44.181 45.100 -0.091 0.000 1.045 46 G HN 0.328 nan 8.290 nan 0.000 0.517 66 K N 0.489 120.656 120.400 -0.388 0.000 2.201 66 K HA 0.620 4.942 4.320 0.004 0.000 0.278 66 K C -0.658 175.571 176.600 -0.619 0.000 1.027 66 K CA -0.027 56.073 56.287 -0.312 0.000 0.909 66 K CB 1.020 33.442 32.500 -0.130 0.000 1.062 66 K HN -0.058 nan 8.250 nan 0.000 0.465 67 F N 0.727 120.671 119.950 -0.010 0.000 2.650 67 F HA 0.478 5.006 4.527 0.002 0.000 0.320 67 F C -0.554 175.214 175.800 -0.053 0.000 1.091 67 F CA -1.111 56.831 58.000 -0.096 0.000 0.962 67 F CB 1.429 40.333 39.000 -0.159 0.000 1.363 67 F HN 0.003 nan 8.300 nan 0.000 0.482 68 V N 1.753 121.756 119.914 0.149 0.000 2.409 68 V HA 0.669 4.791 4.120 0.004 0.000 0.291 68 V C -0.214 175.918 176.094 0.063 0.000 1.020 68 V CA -1.119 61.236 62.300 0.091 0.000 0.848 68 V CB 1.269 33.136 31.823 0.074 0.000 0.990 68 V HN 0.889 nan 8.190 nan 0.000 0.430 69 A N 5.789 128.642 122.820 0.056 0.000 2.492 69 A HA 0.575 4.898 4.320 0.004 0.000 0.254 69 A C 0.120 177.723 177.584 0.031 0.000 1.091 69 A CA 0.157 52.210 52.037 0.027 0.000 0.768 69 A CB 0.063 19.083 19.000 0.034 0.000 1.028 69 A HN 0.857 nan 8.150 nan 0.000 0.498 70 K N 0.979 121.381 120.400 0.004 0.000 2.433 70 K HA 0.711 5.034 4.320 0.004 0.000 0.252 70 K C -1.542 175.051 176.600 -0.010 0.000 1.015 70 K CA -0.781 55.507 56.287 0.002 0.000 0.860 70 K CB 2.584 35.085 32.500 0.002 0.000 1.359 70 K HN 0.357 nan 8.250 nan 0.000 0.452 71 V N 1.733 121.637 119.914 -0.017 0.000 2.531 71 V HA 0.272 4.395 4.120 0.004 0.000 0.301 71 V C -0.783 175.298 176.094 -0.021 0.000 1.034 71 V CA -0.813 61.474 62.300 -0.021 0.000 0.865 71 V CB 1.700 33.509 31.823 -0.024 0.000 0.995 71 V HN 0.559 nan 8.190 nan 0.000 0.424 72 K N 5.957 126.351 120.400 -0.011 0.000 2.248 72 K HA 0.572 4.894 4.320 0.004 0.000 0.281 72 K C -0.822 175.774 176.600 -0.006 0.000 1.054 72 K CA -0.366 55.921 56.287 0.001 0.000 0.903 72 K CB 0.634 33.145 32.500 0.018 0.000 1.077 72 K HN 0.644 nan 8.250 nan 0.000 0.474 73 M N 4.133 123.726 119.600 -0.012 0.000 2.167 73 M HA 0.253 4.735 4.480 0.004 0.000 0.333 73 M C -0.856 175.442 176.300 -0.003 0.000 1.030 73 M CA -0.393 54.898 55.300 -0.015 0.000 0.963 73 M CB 1.812 34.394 32.600 -0.031 0.000 1.589 73 M HN 0.435 nan 8.290 nan 0.000 0.431 74 E N 3.471 123.672 120.200 0.003 0.000 2.199 74 E HA 0.662 5.014 4.350 0.004 0.000 0.269 74 E C -1.200 175.406 176.600 0.010 0.000 0.899 74 E CA -0.753 55.655 56.400 0.012 0.000 0.772 74 E CB 2.986 32.695 29.700 0.015 0.000 1.155 74 E HN 0.422 nan 8.360 nan 0.000 0.408 75 I N 2.866 123.447 120.570 0.019 0.000 2.644 75 I HA 0.240 4.412 4.170 0.004 0.000 0.291 75 I C -1.349 174.795 176.117 0.046 0.000 1.180 75 I CA -0.778 60.536 61.300 0.024 0.000 1.040 75 I CB 2.126 40.138 38.000 0.020 0.000 1.255 75 I HN 0.317 nan 8.210 nan 0.000 0.422 76 V N 7.344 127.288 119.914 0.051 0.000 2.427 76 V HA 0.648 4.771 4.120 0.004 0.000 0.286 76 V C 0.018 176.203 176.094 0.152 0.000 1.034 76 V CA -0.470 61.883 62.300 0.088 0.000 0.893 76 V CB 1.690 33.531 31.823 0.031 0.000 0.982 76 V HN 0.540 nan 8.190 nan 0.000 0.452 77 V N 1.953 122.006 119.914 0.232 0.000 3.160 77 V HA 0.654 4.777 4.120 0.004 0.000 0.310 77 V C -0.406 175.862 176.094 0.290 0.000 1.181 77 V CA -1.418 61.024 62.300 0.238 0.000 1.047 77 V CB 1.898 33.800 31.823 0.132 0.000 1.068 77 V HN 0.704 nan 8.190 nan 0.000 0.441 78 K N 0.606 121.085 120.400 0.132 0.000 2.276 78 K HA 0.187 4.510 4.320 0.004 0.000 0.259 78 K C 1.019 177.659 176.600 0.067 0.000 1.001 78 K CA 0.041 56.276 56.287 -0.088 0.000 0.927 78 K CB 0.663 33.082 32.500 -0.134 0.000 0.969 78 K HN 0.806 nan 8.250 nan 0.000 0.490 79 K N 1.568 122.028 120.400 0.099 0.000 2.074 79 K HA -0.219 4.103 4.320 0.004 0.000 0.209 79 K C 1.014 177.698 176.600 0.141 0.000 1.048 79 K CA 2.344 58.778 56.287 0.243 0.000 0.926 79 K CB -0.036 32.633 32.500 0.281 0.000 0.713 79 K HN 0.662 nan 8.250 nan 0.000 0.444 80 D N -0.553 119.883 120.400 0.061 0.000 2.363 80 D HA -0.110 4.532 4.640 0.004 0.000 0.226 80 D C 1.098 177.421 176.300 0.038 0.000 1.020 80 D CA 0.699 54.721 54.000 0.037 0.000 0.892 80 D CB 0.120 40.923 40.800 0.006 0.000 0.900 80 D HN 0.364 nan 8.370 nan 0.000 0.531 81 Q N -0.262 119.568 119.800 0.050 0.000 2.352 81 Q HA 0.140 4.482 4.340 0.004 0.000 0.212 81 Q C 1.893 177.916 176.000 0.038 0.000 0.888 81 Q CA -0.054 55.774 55.803 0.041 0.000 0.934 81 Q CB 0.789 29.555 28.738 0.046 0.000 1.093 81 Q HN 0.151 nan 8.270 nan 0.000 0.523 82 V N 1.492 121.433 119.914 0.044 0.000 2.332 82 V HA -0.264 3.858 4.120 0.004 0.000 0.248 82 V C 2.053 178.149 176.094 0.003 0.000 1.055 82 V CA 1.787 64.079 62.300 -0.014 0.000 1.038 82 V CB -0.338 31.391 31.823 -0.156 0.000 0.651 82 V HN 0.318 nan 8.190 nan 0.000 0.450 83 E N 0.125 120.359 120.200 0.056 0.000 2.072 83 E HA -0.131 4.221 4.350 0.004 0.000 0.191 83 E C 2.512 179.120 176.600 0.012 0.000 0.985 83 E CA 1.492 57.917 56.400 0.043 0.000 0.801 83 E CB -0.448 29.282 29.700 0.050 0.000 0.750 83 E HN 0.556 nan 8.360 nan 0.000 0.452 84 S N 0.457 116.163 115.700 0.011 0.000 2.368 84 S HA -0.104 4.369 4.470 0.004 0.000 0.225 84 S C 2.241 176.838 174.600 -0.005 0.000 1.030 84 S CA 1.019 59.220 58.200 0.002 0.000 0.999 84 S CB -0.165 63.039 63.200 0.005 0.000 0.844 84 S HN 0.048 nan 8.310 nan 0.000 0.459 85 V N 2.175 122.086 119.914 -0.005 0.000 2.261 85 V HA -0.198 3.924 4.120 0.004 0.000 0.246 85 V C 2.078 178.155 176.094 -0.028 0.000 1.047 85 V CA 1.678 63.971 62.300 -0.013 0.000 1.015 85 V CB -0.718 31.101 31.823 -0.007 0.000 0.642 85 V HN 0.429 nan 8.190 nan 0.000 0.446 86 I N 0.375 120.924 120.570 -0.035 0.000 2.118 86 I HA -0.321 3.851 4.170 0.004 0.000 0.241 86 I C 2.454 178.546 176.117 -0.042 0.000 1.070 86 I CA 2.028 63.300 61.300 -0.048 0.000 1.327 86 I CB -0.629 37.344 38.000 -0.046 0.000 1.034 86 I HN 0.400 nan 8.210 nan 0.000 0.405 87 N N -0.015 118.668 118.700 -0.029 0.000 2.149 87 N HA -0.151 4.592 4.740 0.004 0.000 0.188 87 N C 1.752 177.243 175.510 -0.031 0.000 1.019 87 N CA 2.027 55.061 53.050 -0.027 0.000 0.857 87 N CB -0.160 38.317 38.487 -0.017 0.000 0.997 87 N HN 0.436 nan 8.380 nan 0.000 0.426 88 T N 1.492 116.029 114.554 -0.030 0.000 2.896 88 T HA 0.088 4.440 4.350 0.004 0.000 0.263 88 T C 2.122 176.796 174.700 -0.044 0.000 1.050 88 T CA 0.354 62.435 62.100 -0.031 0.000 1.140 88 T CB 0.055 68.910 68.868 -0.023 0.000 0.877 88 T HN 0.165 nan 8.240 nan 0.000 0.457 89 I N 0.803 121.343 120.570 -0.050 0.000 2.179 89 I HA -0.130 4.042 4.170 0.004 0.000 0.242 89 I C 2.257 178.327 176.117 -0.079 0.000 1.088 89 I CA 1.289 62.549 61.300 -0.067 0.000 1.357 89 I CB -0.432 37.524 38.000 -0.073 0.000 1.051 89 I HN 0.192 nan 8.210 nan 0.000 0.409 90 I N 0.719 121.247 120.570 -0.071 0.000 2.127 90 I HA -0.354 3.818 4.170 0.004 0.000 0.241 90 I C 2.678 178.755 176.117 -0.068 0.000 1.075 90 I CA 1.743 63.001 61.300 -0.071 0.000 1.334 90 I CB -0.477 37.489 38.000 -0.057 0.000 1.040 90 I HN 0.314 nan 8.210 nan 0.000 0.405 91 E N 0.953 121.120 120.200 -0.054 0.000 2.086 91 E HA -0.259 4.094 4.350 0.004 0.000 0.200 91 E C 2.152 178.715 176.600 -0.061 0.000 1.012 91 E CA 1.738 58.109 56.400 -0.047 0.000 0.812 91 E CB -0.285 29.394 29.700 -0.035 0.000 0.743 91 E HN 0.549 nan 8.360 nan 0.000 0.453 92 G N -0.727 108.029 108.800 -0.073 0.000 2.623 92 G HA2 0.047 4.009 3.960 0.004 0.000 0.214 92 G HA3 0.047 4.009 3.960 0.004 0.000 0.214 92 G C 1.311 176.123 174.900 -0.147 0.000 1.138 92 G CA 0.552 45.596 45.100 -0.093 0.000 0.794 92 G HN 0.389 nan 8.290 nan 0.000 0.535 93 A N -0.041 122.691 122.820 -0.147 0.000 2.085 93 A HA 0.414 4.736 4.320 0.004 0.000 0.208 93 A C 1.456 178.926 177.584 -0.191 0.000 1.191 93 A CA -0.123 51.795 52.037 -0.197 0.000 0.799 93 A CB -0.018 18.883 19.000 -0.165 0.000 0.877 93 A HN 0.245 nan 8.150 nan 0.000 0.473 94 R N 1.248 121.672 120.500 -0.127 0.000 2.449 94 R HA 0.202 4.544 4.340 0.004 0.000 0.296 94 R C 0.971 177.223 176.300 -0.080 0.000 1.047 94 R CA 1.173 57.219 56.100 -0.090 0.000 1.018 94 R CB 0.424 30.689 30.300 -0.059 0.000 0.962 94 R HN 0.361 nan 8.270 nan 0.000 0.428 95 T N 0.425 114.949 114.554 -0.050 0.000 2.969 95 T HA 0.259 4.611 4.350 0.004 0.000 0.250 95 T C 1.305 176.027 174.700 0.038 0.000 1.021 95 T CA 0.318 62.429 62.100 0.018 0.000 1.003 95 T CB 0.615 69.539 68.868 0.093 0.000 1.040 95 T HN 0.748 nan 8.240 nan 0.000 0.492 96 G N 0.916 109.727 108.800 0.017 0.000 2.238 96 G HA2 -0.162 3.800 3.960 0.004 0.000 0.217 96 G HA3 -0.162 3.800 3.960 0.004 0.000 0.217 96 G C -0.112 174.804 174.900 0.026 0.000 0.996 96 G CA -0.126 44.986 45.100 0.019 0.000 0.632 96 G HN 0.559 nan 8.290 nan 0.000 0.503 97 E N 0.214 120.438 120.200 0.040 0.000 2.283 97 E HA 0.532 4.884 4.350 0.004 0.000 0.267 97 E C 0.726 177.348 176.600 0.035 0.000 1.045 97 E CA -0.755 55.672 56.400 0.045 0.000 0.884 97 E CB 1.331 31.074 29.700 0.072 0.000 1.106 97 E HN 0.387 nan 8.360 nan 0.000 0.408 98 I N 0.688 121.279 120.570 0.034 0.000 2.683 98 I HA 0.051 4.223 4.170 0.004 0.000 0.286 98 I C 1.330 177.471 176.117 0.040 0.000 1.175 98 I CA 1.126 62.445 61.300 0.031 0.000 1.429 98 I CB 0.180 38.198 38.000 0.031 0.000 1.371 98 I HN 0.828 nan 8.210 nan 0.000 0.569 99 G N 3.900 112.719 108.800 0.032 0.000 2.192 99 G HA2 -0.205 3.758 3.960 0.004 0.000 0.193 99 G HA3 -0.205 3.758 3.960 0.004 0.000 0.193 99 G C 0.578 175.488 174.900 0.016 0.000 0.999 99 G CA -0.115 45.007 45.100 0.037 0.000 0.659 99 G HN 0.606 nan 8.290 nan 0.000 0.503 100 D N 0.829 121.226 120.400 -0.005 0.000 2.263 100 D HA 0.347 4.990 4.640 0.004 0.000 0.208 100 D C 1.794 178.052 176.300 -0.069 0.000 0.971 100 D CA 2.574 56.548 54.000 -0.044 0.000 0.867 100 D CB -0.035 40.737 40.800 -0.047 0.000 0.929 100 D HN 1.665 nan 8.370 nan 0.000 0.492 101 G N -0.473 108.294 108.800 -0.055 0.000 2.549 101 G HA2 -0.141 3.822 3.960 0.004 0.000 0.404 101 G HA3 -0.141 3.822 3.960 0.004 0.000 0.404 101 G C -0.829 173.995 174.900 -0.126 0.000 1.292 101 G CA -0.646 44.408 45.100 -0.078 0.000 0.935 101 G HN 0.171 nan 8.290 nan 0.000 0.512 102 K N -1.094 119.175 120.400 -0.218 0.000 2.444 102 K HA 0.773 5.095 4.320 0.004 0.000 0.252 102 K C -0.848 175.407 176.600 -0.575 0.000 0.993 102 K CA -0.896 55.159 56.287 -0.386 0.000 0.847 102 K CB 2.429 34.642 32.500 -0.477 0.000 1.340 102 K HN 0.471 nan 8.250 nan 0.000 0.446 103 I N 1.900 122.096 120.570 -0.623 0.000 2.466 103 I HA 0.372 4.544 4.170 0.004 0.000 0.289 103 I C -1.267 174.511 176.117 -0.564 0.000 1.026 103 I CA -0.732 60.257 61.300 -0.518 0.000 1.078 103 I CB 1.051 38.903 38.000 -0.246 0.000 1.249 103 I HN 0.340 nan 8.210 nan 0.000 0.429 104 F N 5.293 125.228 119.950 -0.026 0.000 2.469 104 F HA 0.564 5.094 4.527 0.004 0.000 0.332 104 F C -0.020 175.757 175.800 -0.038 0.000 1.103 104 F CA -1.118 56.867 58.000 -0.025 0.000 0.979 104 F CB 1.653 40.648 39.000 -0.008 0.000 1.137 104 F HN -0.053 nan 8.300 nan 0.000 0.463 105 V N 5.005 124.995 119.914 0.127 0.000 2.334 105 V HA 0.471 4.594 4.120 0.004 0.000 0.281 105 V C -0.523 175.632 176.094 0.101 0.000 1.016 105 V CA -0.531 61.777 62.300 0.013 0.000 0.832 105 V CB 1.132 32.809 31.823 -0.244 0.000 0.999 105 V HN 0.488 nan 8.190 nan 0.000 0.439 106 L N 8.142 129.461 121.223 0.160 0.000 2.346 106 L HA 0.618 4.961 4.340 0.004 0.000 0.276 106 L C -2.332 174.649 176.870 0.184 0.000 1.006 106 L CA -1.714 53.219 54.840 0.154 0.000 0.817 106 L CB 2.192 44.301 42.059 0.082 0.000 1.272 106 L HN 0.377 nan 8.230 nan 0.000 0.421 107 P HA 0.127 nan 4.420 nan 0.000 0.271 107 P C -0.982 176.223 177.300 -0.159 0.000 1.216 107 P CA -0.137 62.831 63.100 -0.220 0.000 0.776 107 P CB 1.251 32.871 31.700 -0.134 0.000 0.881 108 V N 3.093 122.877 119.914 -0.217 0.000 2.444 108 V HA 0.109 4.232 4.120 0.004 0.000 0.294 108 V C 1.347 177.415 176.094 -0.044 0.000 1.022 108 V CA -0.003 62.248 62.300 -0.081 0.000 0.850 108 V CB 1.332 33.140 31.823 -0.025 0.000 0.992 108 V HN 0.500 nan 8.190 nan 0.000 0.426 109 S N 2.480 118.156 115.700 -0.040 0.000 2.414 109 S HA 0.030 4.502 4.470 0.004 0.000 0.227 109 S C 0.372 174.980 174.600 0.015 0.000 1.022 109 S CA 0.768 58.963 58.200 -0.009 0.000 0.958 109 S CB -0.024 63.164 63.200 -0.020 0.000 0.797 109 S HN 0.880 nan 8.310 nan 0.000 0.493 110 D N -0.652 119.710 120.400 -0.063 0.000 2.706 110 D HA 0.407 5.049 4.640 0.004 0.000 0.225 110 D C -1.687 174.436 176.300 -0.294 0.000 1.241 110 D CA -0.315 53.600 54.000 -0.141 0.000 0.784 110 D CB 2.028 42.782 40.800 -0.076 0.000 1.521 110 D HN -0.132 nan 8.370 nan 0.000 0.461 111 V N 2.738 122.376 119.914 -0.461 0.000 2.540 111 V HA 0.654 4.777 4.120 0.004 0.000 0.302 111 V C -0.326 175.618 176.094 -0.251 0.000 1.035 111 V CA -0.627 61.415 62.300 -0.430 0.000 0.873 111 V CB 1.560 32.961 31.823 -0.703 0.000 0.992 111 V HN 0.397 nan 8.190 nan 0.000 0.428 112 I N 3.816 124.288 120.570 -0.163 0.000 2.499 112 I HA 0.520 4.692 4.170 0.004 0.000 0.288 112 I C -0.081 175.988 176.117 -0.080 0.000 1.048 112 I CA -0.482 60.758 61.300 -0.101 0.000 1.062 112 I CB 1.926 39.882 38.000 -0.074 0.000 1.238 112 I HN 0.515 nan 8.210 nan 0.000 0.426 113 R N 4.325 124.789 120.500 -0.060 0.000 2.234 113 R HA 0.440 4.782 4.340 0.004 0.000 0.324 113 R C 0.472 176.752 176.300 -0.033 0.000 1.054 113 R CA -0.254 55.820 56.100 -0.043 0.000 0.912 113 R CB 1.084 31.365 30.300 -0.032 0.000 1.030 113 R HN 0.619 nan 8.270 nan 0.000 0.455 114 V N 5.033 124.929 119.914 -0.030 0.000 2.295 114 V HA -0.242 3.881 4.120 0.004 0.000 0.246 114 V C 2.460 178.543 176.094 -0.019 0.000 1.049 114 V CA 1.939 64.224 62.300 -0.025 0.000 1.024 114 V CB -0.629 31.180 31.823 -0.023 0.000 0.648 114 V HN 0.807 nan 8.190 nan 0.000 0.447 115 R N 0.271 120.761 120.500 -0.016 0.000 2.096 115 R HA -0.209 4.134 4.340 0.004 0.000 0.240 115 R C 2.264 178.558 176.300 -0.011 0.000 1.139 115 R CA 2.364 58.456 56.100 -0.012 0.000 0.952 115 R CB -0.291 30.003 30.300 -0.010 0.000 0.854 115 R HN 0.726 nan 8.270 nan 0.000 0.436 116 T N -5.179 109.368 114.554 -0.012 0.000 2.990 116 T HA 0.252 4.604 4.350 0.004 0.000 0.249 116 T C 1.264 175.958 174.700 -0.010 0.000 1.039 116 T CA 0.464 62.559 62.100 -0.009 0.000 1.036 116 T CB 0.989 69.853 68.868 -0.007 0.000 0.994 116 T HN 0.406 nan 8.240 nan 0.000 0.489 117 G N 1.672 110.463 108.800 -0.015 0.000 2.159 117 G HA2 -0.240 3.723 3.960 0.004 0.000 0.256 117 G HA3 -0.240 3.723 3.960 0.004 0.000 0.256 117 G C -0.246 174.644 174.900 -0.017 0.000 0.977 117 G CA 0.026 45.116 45.100 -0.017 0.000 0.652 117 G HN 0.656 nan 8.290 nan 0.000 0.531 118 E N 0.712 120.903 120.200 -0.016 0.000 2.366 118 E HA 0.394 4.746 4.350 0.004 0.000 0.266 118 E C 0.909 177.495 176.600 -0.023 0.000 1.015 118 E CA 0.076 56.469 56.400 -0.011 0.000 0.906 118 E CB 0.509 30.206 29.700 -0.004 0.000 0.979 118 E HN 0.472 nan 8.360 nan 0.000 0.443 119 R N 1.523 122.014 120.500 -0.015 0.000 2.674 119 R HA 0.565 4.907 4.340 0.004 0.000 0.266 119 R C 0.743 177.048 176.300 0.009 0.000 1.016 119 R CA -0.090 55.993 56.100 -0.027 0.000 1.062 119 R CB 1.386 31.676 30.300 -0.016 0.000 1.142 119 R HN 0.740 nan 8.270 nan 0.000 0.517 120 G N 1.066 109.869 108.800 0.005 0.000 2.556 120 G HA2 -0.369 3.594 3.960 0.004 0.000 0.283 120 G HA3 -0.369 3.594 3.960 0.004 0.000 0.283 120 G C 0.661 175.749 174.900 0.312 0.000 1.177 120 G CA 0.431 45.649 45.100 0.198 0.000 0.978 120 G HN 0.692 nan 8.290 nan 0.000 0.554 121 E N 0.553 120.931 120.200 0.297 0.000 2.208 121 E HA -0.013 4.340 4.350 0.004 0.000 0.193 121 E C 2.336 179.020 176.600 0.141 0.000 0.988 121 E CA 0.878 57.427 56.400 0.247 0.000 0.828 121 E CB -0.060 29.718 29.700 0.130 0.000 0.763 121 E HN 0.478 nan 8.360 nan 0.000 0.478 122 K N 0.566 121.021 120.400 0.092 0.000 2.555 122 K HA 0.031 4.354 4.320 0.004 0.000 0.193 122 K C 0.603 177.226 176.600 0.037 0.000 1.032 122 K CA -0.057 56.262 56.287 0.053 0.000 1.004 122 K CB 0.217 32.738 32.500 0.036 0.000 0.804 122 K HN -0.005 nan 8.250 nan 0.000 0.496 123 A N 0.000 122.842 122.820 0.037 0.000 2.254 123 A HA 0.000 4.322 4.320 0.004 0.000 0.244 123 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 123 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486