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 1jqy_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 P HA 0.214 nan 4.420 nan 0.000 0.269 2 P C -0.188 177.117 177.300 0.008 0.000 1.211 2 P CA 0.182 63.288 63.100 0.010 0.000 0.781 2 P CB 0.399 32.111 31.700 0.020 0.000 0.877 3 Q N -0.950 118.852 119.800 0.003 0.000 2.164 3 Q HA 0.163 4.636 4.340 0.222 0.000 0.226 3 Q C 0.257 176.257 176.000 -0.001 0.000 0.813 3 Q CA 0.002 55.806 55.803 0.001 0.000 0.978 3 Q CB 0.722 29.460 28.738 -0.001 0.000 1.149 3 Q HN 0.702 nan 8.270 nan 0.000 0.489 4 T N -3.311 111.242 114.554 -0.002 0.000 2.841 4 T HA 0.422 4.905 4.350 0.222 0.000 0.296 4 T C 0.504 175.200 174.700 -0.008 0.000 1.166 4 T CA -0.830 61.266 62.100 -0.007 0.000 1.007 4 T CB 1.268 70.129 68.868 -0.011 0.000 1.253 4 T HN 0.070 nan 8.240 nan 0.000 0.511 5 I N 0.465 121.025 120.570 -0.016 0.000 2.546 5 I HA -0.114 4.188 4.170 0.222 0.000 0.255 5 I C 2.108 178.209 176.117 -0.026 0.000 1.163 5 I CA 1.354 62.639 61.300 -0.024 0.000 1.457 5 I CB -0.211 37.766 38.000 -0.038 0.000 1.092 5 I HN 0.844 nan 8.210 nan 0.000 0.434 6 T N 0.330 114.869 114.554 -0.025 0.000 2.746 6 T HA -0.242 4.241 4.350 0.222 0.000 0.267 6 T C 1.697 176.388 174.700 -0.015 0.000 1.039 6 T CA 1.722 63.806 62.100 -0.027 0.000 1.142 6 T CB -0.184 68.667 68.868 -0.028 0.000 0.866 6 T HN 0.455 nan 8.240 nan 0.000 0.444 7 E N 0.400 120.594 120.200 -0.009 0.000 2.031 7 E HA -0.101 4.382 4.350 0.222 0.000 0.193 7 E C 2.204 178.811 176.600 0.012 0.000 0.994 7 E CA 0.880 57.278 56.400 -0.004 0.000 0.800 7 E CB -0.210 29.487 29.700 -0.004 0.000 0.752 7 E HN 0.368 nan 8.360 nan 0.000 0.447 8 L N 0.317 121.556 121.223 0.027 0.000 2.012 8 L HA -0.219 4.254 4.340 0.222 0.000 0.210 8 L C 2.619 179.569 176.870 0.133 0.000 1.073 8 L CA 1.570 56.458 54.840 0.079 0.000 0.748 8 L CB -0.360 41.741 42.059 0.070 0.000 0.891 8 L HN 0.354 nan 8.230 nan 0.000 0.431 9 c N -0.175 118.460 118.600 0.057 0.000 2.411 9 c HA -0.138 4.565 4.570 0.222 0.000 0.279 9 c C 3.091 177.233 174.090 0.086 0.000 1.288 9 c CA 1.296 57.654 56.329 0.048 0.000 1.764 9 c CB -1.059 41.422 42.510 -0.049 0.000 1.974 9 c HN 0.806 nan 8.230 nan 0.000 0.498 10 S N -0.372 115.349 115.700 0.035 0.000 2.603 10 S HA 0.048 4.651 4.470 0.222 0.000 0.220 10 S C 1.202 175.792 174.600 -0.017 0.000 0.967 10 S CA 0.521 58.729 58.200 0.014 0.000 0.920 10 S CB -0.673 62.523 63.200 -0.007 0.000 0.773 10 S HN 0.767 nan 8.310 nan 0.000 0.529 11 E N -0.074 120.090 120.200 -0.060 0.000 2.427 11 E HA 0.060 4.543 4.350 0.222 0.000 0.196 11 E C -0.664 175.677 176.600 -0.433 0.000 1.028 11 E CA 0.477 56.715 56.400 -0.270 0.000 0.864 11 E CB 0.042 29.498 29.700 -0.407 0.000 0.813 11 E HN 0.669 nan 8.360 nan 0.000 0.514 12 Y N 0.002 120.329 120.300 0.045 0.000 2.509 12 Y HA 0.349 4.935 4.550 0.059 0.000 0.341 12 Y C 0.755 176.714 175.900 0.099 0.000 1.038 12 Y CA -1.141 57.023 58.100 0.108 0.000 1.089 12 Y CB 0.994 39.552 38.460 0.163 0.000 1.241 12 Y HN -0.294 nan 8.280 nan 0.000 0.468 13 R N 0.653 121.323 120.500 0.284 0.000 2.615 13 R HA 0.128 4.601 4.340 0.222 0.000 0.270 13 R C -0.103 176.361 176.300 0.273 0.000 1.081 13 R CA -0.167 56.061 56.100 0.213 0.000 1.154 13 R CB 0.114 30.518 30.300 0.174 0.000 1.063 13 R HN 0.923 nan 8.270 nan 0.000 0.519 14 N N -1.020 117.800 118.700 0.200 0.000 2.725 14 N HA -0.211 4.662 4.740 0.222 0.000 0.249 14 N C -0.630 175.021 175.510 0.235 0.000 1.103 14 N CA 1.246 54.429 53.050 0.222 0.000 0.707 14 N CB -0.900 37.748 38.487 0.268 0.000 1.043 14 N HN 0.764 nan 8.380 nan 0.000 0.553 15 T N -2.886 111.741 114.554 0.122 0.000 2.910 15 T HA 0.667 5.150 4.350 0.222 0.000 0.287 15 T C -0.607 174.090 174.700 -0.005 0.000 1.050 15 T CA -0.799 61.297 62.100 -0.007 0.000 1.011 15 T CB 2.916 71.690 68.868 -0.156 0.000 1.195 15 T HN 0.270 nan 8.240 nan 0.000 0.540 16 Q N 0.262 120.036 119.800 -0.043 0.000 2.479 16 Q HA 0.437 4.910 4.340 0.222 0.000 0.276 16 Q C -1.942 174.016 176.000 -0.070 0.000 0.989 16 Q CA -1.016 54.752 55.803 -0.060 0.000 0.864 16 Q CB 1.767 30.472 28.738 -0.055 0.000 1.444 16 Q HN 0.674 nan 8.270 nan 0.000 0.388 17 I N 2.913 123.416 120.570 -0.112 0.000 2.396 17 I HA 0.313 4.616 4.170 0.222 0.000 0.292 17 I C -0.881 175.136 176.117 -0.167 0.000 0.999 17 I CA -0.334 60.908 61.300 -0.096 0.000 1.310 17 I CB 0.499 38.447 38.000 -0.085 0.000 1.404 17 I HN 0.652 nan 8.210 nan 0.000 0.496 18 Y N 3.207 123.434 120.300 -0.121 0.000 2.350 18 Y HA 0.248 4.927 4.550 0.216 0.000 0.338 18 Y C 0.533 176.355 175.900 -0.129 0.000 0.961 18 Y CA -0.508 57.530 58.100 -0.103 0.000 1.100 18 Y CB 1.999 40.380 38.460 -0.132 0.000 1.179 18 Y HN 0.390 nan 8.280 nan 0.000 0.454 19 T N 5.732 120.305 114.554 0.031 0.000 2.747 19 T HA 0.238 4.721 4.350 0.222 0.000 0.301 19 T C 1.197 175.873 174.700 -0.040 0.000 0.952 19 T CA -0.153 61.935 62.100 -0.020 0.000 0.983 19 T CB 0.177 69.029 68.868 -0.028 0.000 0.930 19 T HN 0.480 nan 8.240 nan 0.000 0.494 20 I N 2.760 123.260 120.570 -0.116 0.000 2.364 20 I HA 0.050 4.353 4.170 0.222 0.000 0.241 20 I C 1.497 177.523 176.117 -0.150 0.000 1.082 20 I CA 0.634 61.788 61.300 -0.242 0.000 1.401 20 I CB -0.992 36.743 38.000 -0.443 0.000 1.126 20 I HN 0.650 nan 8.210 nan 0.000 0.429 21 N N 2.145 120.790 118.700 -0.091 0.000 2.738 21 N HA -0.212 4.661 4.740 0.222 0.000 0.249 21 N C -0.747 174.753 175.510 -0.017 0.000 1.047 21 N CA 0.907 53.933 53.050 -0.039 0.000 0.707 21 N CB -0.789 37.681 38.487 -0.027 0.000 0.937 21 N HN 0.579 nan 8.380 nan 0.000 0.545 22 D N -1.209 119.189 120.400 -0.004 0.000 2.694 22 D HA 0.281 5.054 4.640 0.222 0.000 0.260 22 D C -0.990 175.411 176.300 0.169 0.000 1.250 22 D CA -0.502 53.540 54.000 0.070 0.000 0.763 22 D CB 0.723 41.569 40.800 0.077 0.000 1.311 22 D HN 0.356 nan 8.370 nan 0.000 0.420 23 K N 0.933 121.449 120.400 0.193 0.000 2.107 23 K HA 0.584 5.037 4.320 0.222 0.000 0.251 23 K C 0.182 176.991 176.600 0.348 0.000 1.012 23 K CA -0.689 55.723 56.287 0.207 0.000 0.920 23 K CB 0.960 33.515 32.500 0.091 0.000 1.033 23 K HN 0.353 nan 8.250 nan 0.000 0.478 24 I N 2.283 123.007 120.570 0.257 0.000 2.692 24 I HA -0.097 4.206 4.170 0.222 0.000 0.284 24 I C 1.013 177.195 176.117 0.108 0.000 1.159 24 I CA -0.256 61.065 61.300 0.034 0.000 1.423 24 I CB 0.705 38.774 38.000 0.116 0.000 1.380 24 I HN 0.663 nan 8.210 nan 0.000 0.580 25 L N 5.350 126.570 121.223 -0.004 0.000 2.286 25 L HA 0.179 4.652 4.340 0.222 0.000 0.203 25 L C 0.803 177.756 176.870 0.138 0.000 1.068 25 L CA 1.067 55.960 54.840 0.089 0.000 0.811 25 L CB 0.111 42.189 42.059 0.032 0.000 0.989 25 L HN 0.736 nan 8.230 nan 0.000 0.467 26 S N -1.760 113.924 115.700 -0.027 0.000 2.549 26 S HA 0.468 5.071 4.470 0.222 0.000 0.280 26 S C -1.311 173.135 174.600 -0.257 0.000 1.109 26 S CA -0.568 57.557 58.200 -0.124 0.000 0.905 26 S CB 1.380 64.511 63.200 -0.115 0.000 1.081 26 S HN 0.157 nan 8.310 nan 0.000 0.477 27 Y N 1.622 121.552 120.300 -0.616 0.000 2.350 27 Y HA 0.645 5.326 4.550 0.220 0.000 0.338 27 Y C -0.825 174.870 175.900 -0.342 0.000 0.961 27 Y CA -0.170 57.608 58.100 -0.537 0.000 1.100 27 Y CB 2.032 39.993 38.460 -0.830 0.000 1.179 27 Y HN 0.844 nan 8.280 nan 0.000 0.454 28 T N 6.594 120.681 114.554 -0.778 0.000 2.824 28 T HA 0.319 4.802 4.350 0.222 0.000 0.282 28 T C -1.404 172.827 174.700 -0.781 0.000 0.993 28 T CA -0.788 60.955 62.100 -0.595 0.000 0.967 28 T CB 1.316 69.987 68.868 -0.328 0.000 0.960 28 T HN 0.693 nan 8.240 nan 0.000 0.441 29 E N 1.801 121.667 120.200 -0.557 0.000 2.272 29 E HA 0.570 5.053 4.350 0.222 0.000 0.269 29 E C -1.290 175.211 176.600 -0.166 0.000 0.877 29 E CA -0.608 55.575 56.400 -0.362 0.000 0.755 29 E CB 1.574 31.139 29.700 -0.224 0.000 1.192 29 E HN 0.552 nan 8.360 nan 0.000 0.422 30 S N 4.095 119.726 115.700 -0.115 0.000 2.526 30 S HA 0.421 5.024 4.470 0.222 0.000 0.293 30 S C 0.134 174.709 174.600 -0.041 0.000 1.092 30 S CA -0.676 57.481 58.200 -0.070 0.000 0.980 30 S CB 1.015 64.172 63.200 -0.071 0.000 1.048 30 S HN 0.662 nan 8.310 nan 0.000 0.483 31 M N 3.080 122.664 119.600 -0.027 0.000 2.412 31 M HA 0.576 5.189 4.480 0.222 0.000 0.315 31 M C 0.405 176.696 176.300 -0.015 0.000 1.092 31 M CA -0.654 54.636 55.300 -0.016 0.000 0.974 31 M CB 0.288 32.883 32.600 -0.008 0.000 1.437 31 M HN 0.503 nan 8.290 nan 0.000 0.524 32 A N 1.602 124.410 122.820 -0.020 0.000 2.483 32 A HA 0.570 5.023 4.320 0.222 0.000 0.238 32 A C 0.837 178.413 177.584 -0.014 0.000 1.070 32 A CA 0.142 52.169 52.037 -0.017 0.000 0.770 32 A CB -0.186 18.801 19.000 -0.021 0.000 1.008 32 A HN 0.616 nan 8.150 nan 0.000 0.497 33 G N 0.303 109.096 108.800 -0.011 0.000 2.299 33 G HA2 0.376 4.469 3.960 0.222 0.000 0.256 33 G HA3 0.376 4.469 3.960 0.222 0.000 0.256 33 G C 0.540 175.436 174.900 -0.008 0.000 1.259 33 G CA 0.409 45.504 45.100 -0.008 0.000 0.943 33 G HN 1.002 nan 8.290 nan 0.000 0.479 34 K N 0.139 120.536 120.400 -0.006 0.000 3.547 34 K HA -0.153 4.300 4.320 0.222 0.000 0.309 34 K C 1.122 177.718 176.600 -0.007 0.000 1.324 34 K CA 1.303 57.587 56.287 -0.005 0.000 0.988 34 K CB -0.485 32.012 32.500 -0.006 0.000 1.261 34 K HN 0.427 nan 8.250 nan 0.000 0.444 35 R N 1.148 121.641 120.500 -0.011 0.000 2.748 35 R HA 0.124 4.597 4.340 0.222 0.000 0.395 35 R C -0.975 175.313 176.300 -0.020 0.000 1.128 35 R CA -0.073 56.017 56.100 -0.016 0.000 1.042 35 R CB 0.476 30.762 30.300 -0.022 0.000 1.392 35 R HN 0.221 nan 8.270 nan 0.000 0.582 36 E N 2.272 122.465 120.200 -0.013 0.000 1.858 36 E HA 0.149 4.632 4.350 0.222 0.000 0.267 36 E C 0.612 177.203 176.600 -0.015 0.000 1.215 36 E CA 0.159 56.551 56.400 -0.014 0.000 0.952 36 E CB 0.242 29.938 29.700 -0.007 0.000 1.058 36 E HN 0.268 nan 8.360 nan 0.000 0.407 37 M N -1.176 118.406 119.600 -0.030 0.000 2.924 37 M HA 0.678 5.291 4.480 0.222 0.000 0.271 37 M C -1.465 174.790 176.300 -0.075 0.000 1.280 37 M CA -1.182 54.098 55.300 -0.033 0.000 0.813 37 M CB 1.576 34.162 32.600 -0.023 0.000 1.658 37 M HN -0.029 nan 8.290 nan 0.000 0.467 38 V N 1.549 121.415 119.914 -0.080 0.000 2.638 38 V HA 0.625 4.878 4.120 0.222 0.000 0.306 38 V C -1.031 174.988 176.094 -0.125 0.000 1.052 38 V CA -0.473 61.731 62.300 -0.160 0.000 0.885 38 V CB 2.210 33.980 31.823 -0.089 0.000 0.999 38 V HN 0.720 nan 8.190 nan 0.000 0.424 39 I N 5.877 126.323 120.570 -0.207 0.000 2.465 39 I HA 0.592 4.895 4.170 0.222 0.000 0.291 39 I C -0.381 175.631 176.117 -0.176 0.000 1.014 39 I CA -0.601 60.613 61.300 -0.143 0.000 1.093 39 I CB 1.855 39.765 38.000 -0.151 0.000 1.267 39 I HN 0.587 nan 8.210 nan 0.000 0.431 40 I N 2.361 122.875 120.570 -0.094 0.000 2.797 40 I HA 0.831 5.134 4.170 0.222 0.000 0.307 40 I C -0.241 175.742 176.117 -0.224 0.000 1.033 40 I CA -0.360 60.850 61.300 -0.151 0.000 1.071 40 I CB 2.306 40.239 38.000 -0.112 0.000 1.255 40 I HN 0.591 nan 8.210 nan 0.000 0.445 41 T N 0.104 114.444 114.554 -0.357 0.000 2.887 41 T HA 0.716 5.199 4.350 0.222 0.000 0.292 41 T C -0.967 173.361 174.700 -0.620 0.000 1.087 41 T CA -0.540 61.350 62.100 -0.350 0.000 1.009 41 T CB 1.794 70.554 68.868 -0.180 0.000 1.203 41 T HN 0.483 nan 8.240 nan 0.000 0.518 42 F N 0.346 120.313 119.950 0.029 0.000 2.618 42 F HA 0.547 5.205 4.527 0.220 0.000 0.332 42 F C 1.694 177.515 175.800 0.035 0.000 1.061 42 F CA -1.390 56.645 58.000 0.058 0.000 0.974 42 F CB 2.078 41.130 39.000 0.087 0.000 1.310 42 F HN 0.834 nan 8.300 nan 0.000 0.491 43 K N -1.021 119.534 120.400 0.258 0.000 2.283 43 K HA -0.087 4.366 4.320 0.222 0.000 0.202 43 K C 1.448 178.121 176.600 0.122 0.000 1.048 43 K CA 1.667 58.041 56.287 0.145 0.000 0.948 43 K CB -0.327 32.245 32.500 0.120 0.000 0.742 43 K HN 0.583 nan 8.250 nan 0.000 0.458 44 S N -0.057 115.731 115.700 0.148 0.000 2.474 44 S HA 0.051 4.654 4.470 0.222 0.000 0.235 44 S C 1.655 176.307 174.600 0.085 0.000 0.997 44 S CA 0.631 58.897 58.200 0.109 0.000 0.949 44 S CB -0.438 62.834 63.200 0.119 0.000 0.766 44 S HN 0.701 nan 8.310 nan 0.000 0.517 45 G N 0.257 109.109 108.800 0.086 0.000 2.194 45 G HA2 -0.188 3.905 3.960 0.222 0.000 0.236 45 G HA3 -0.188 3.905 3.960 0.222 0.000 0.236 45 G C -0.186 174.706 174.900 -0.014 0.000 0.987 45 G CA 0.049 45.167 45.100 0.030 0.000 0.635 45 G HN 0.515 nan 8.290 nan 0.000 0.520 46 E N 1.024 121.229 120.200 0.007 0.000 2.366 46 E HA 0.527 5.010 4.350 0.222 0.000 0.266 46 E C -0.084 176.326 176.600 -0.317 0.000 1.051 46 E CA 0.371 56.656 56.400 -0.192 0.000 0.884 46 E CB 1.105 30.674 29.700 -0.218 0.000 1.006 46 E HN 0.195 nan 8.360 nan 0.000 0.417 47 T N 2.698 116.878 114.554 -0.624 0.000 2.848 47 T HA 0.594 5.077 4.350 0.222 0.000 0.285 47 T C -0.723 173.500 174.700 -0.795 0.000 0.995 47 T CA -0.498 61.297 62.100 -0.510 0.000 0.970 47 T CB 0.318 69.020 68.868 -0.278 0.000 0.976 47 T HN 0.177 nan 8.240 nan 0.000 0.441 48 F N 1.514 121.453 119.950 -0.019 0.000 2.603 48 F HA 0.629 5.293 4.527 0.228 0.000 0.317 48 F C 0.143 175.936 175.800 -0.012 0.000 1.066 48 F CA -1.131 56.866 58.000 -0.006 0.000 0.941 48 F CB 1.949 40.962 39.000 0.022 0.000 1.291 48 F HN 0.481 nan 8.300 nan 0.000 0.472 49 Q N -0.057 119.876 119.800 0.221 0.000 2.433 49 Q HA 0.818 5.291 4.340 0.222 0.000 0.279 49 Q C -2.084 174.001 176.000 0.141 0.000 1.105 49 Q CA -1.116 54.758 55.803 0.118 0.000 0.815 49 Q CB 2.508 31.293 28.738 0.078 0.000 1.403 49 Q HN 0.438 nan 8.270 nan 0.000 0.435 50 V N 2.164 122.133 119.914 0.093 0.000 2.350 50 V HA 0.220 4.473 4.120 0.222 0.000 0.276 50 V C -0.236 175.906 176.094 0.081 0.000 1.028 50 V CA -0.503 61.853 62.300 0.095 0.000 0.860 50 V CB 1.031 32.894 31.823 0.067 0.000 0.990 50 V HN 0.781 nan 8.190 nan 0.000 0.453 51 E N 2.736 123.008 120.200 0.121 0.000 2.390 51 E HA 0.254 4.737 4.350 0.222 0.000 0.261 51 E C -0.402 176.256 176.600 0.097 0.000 1.076 51 E CA -0.506 55.964 56.400 0.116 0.000 0.905 51 E CB 1.217 31.013 29.700 0.160 0.000 0.984 51 E HN 0.485 nan 8.360 nan 0.000 0.427 52 V N 4.214 124.174 119.914 0.077 0.000 2.617 52 V HA -0.012 4.241 4.120 0.222 0.000 0.304 52 V C -2.016 174.155 176.094 0.128 0.000 1.040 52 V CA -1.062 61.273 62.300 0.060 0.000 1.149 52 V CB -0.104 31.742 31.823 0.039 0.000 0.914 52 V HN 0.620 nan 8.190 nan 0.000 0.487 53 P HA 0.277 nan 4.420 nan 0.000 0.262 53 P C 0.295 177.720 177.300 0.207 0.000 1.182 53 P CA 0.720 63.870 63.100 0.083 0.000 0.761 53 P CB 0.530 32.222 31.700 -0.013 0.000 0.795 54 G N 0.575 109.613 108.800 0.397 0.000 2.815 54 G HA2 0.358 4.451 3.960 0.222 0.000 0.305 54 G HA3 0.358 4.451 3.960 0.222 0.000 0.305 54 G C 0.746 175.663 174.900 0.028 0.000 1.277 54 G CA 0.038 45.200 45.100 0.103 0.000 0.795 54 G HN 0.330 nan 8.290 nan 0.000 0.528 55 S N -0.602 115.063 115.700 -0.059 0.000 2.461 55 S HA -0.131 4.472 4.470 0.222 0.000 0.228 55 S C 1.905 176.429 174.600 -0.126 0.000 1.005 55 S CA 1.764 59.924 58.200 -0.066 0.000 0.942 55 S CB -0.135 63.032 63.200 -0.056 0.000 0.776 55 S HN 0.693 nan 8.310 nan 0.000 0.514 56 Q N 0.999 120.647 119.800 -0.254 0.000 2.378 56 Q HA -0.010 4.463 4.340 0.222 0.000 0.205 56 Q C -0.365 175.402 176.000 -0.388 0.000 0.954 56 Q CA 0.792 56.384 55.803 -0.351 0.000 0.901 56 Q CB -0.701 27.758 28.738 -0.465 0.000 0.981 56 Q HN 0.779 nan 8.270 nan 0.000 0.483 57 H N 1.207 120.224 119.070 -0.090 0.000 2.467 57 H HA 0.439 5.122 4.556 0.213 0.000 0.331 57 H C 0.367 175.674 175.328 -0.035 0.000 1.120 57 H CA -0.771 55.234 56.048 -0.072 0.000 1.270 57 H CB 1.246 30.976 29.762 -0.053 0.000 1.466 57 H HN 0.208 nan 8.280 nan 0.000 0.504 58 I N -1.078 119.561 120.570 0.115 0.000 3.021 58 I HA 0.142 4.445 4.170 0.222 0.000 0.303 58 I C 0.495 176.654 176.117 0.071 0.000 1.044 58 I CA -0.685 60.659 61.300 0.073 0.000 1.266 58 I CB 0.836 38.873 38.000 0.063 0.000 1.447 58 I HN 0.475 nan 8.210 nan 0.000 0.593 59 D N 1.544 121.972 120.400 0.048 0.000 2.104 59 D HA -0.187 4.586 4.640 0.222 0.000 0.194 59 D C 2.328 178.646 176.300 0.030 0.000 0.994 59 D CA 2.256 56.277 54.000 0.035 0.000 0.830 59 D CB -0.203 40.613 40.800 0.027 0.000 0.959 59 D HN 0.795 nan 8.370 nan 0.000 0.452 60 S N -0.146 115.576 115.700 0.036 0.000 2.469 60 S HA -0.159 4.444 4.470 0.222 0.000 0.238 60 S C 1.665 176.285 174.600 0.032 0.000 0.998 60 S CA 0.725 58.945 58.200 0.034 0.000 0.957 60 S CB -0.313 62.912 63.200 0.042 0.000 0.764 60 S HN 0.303 nan 8.310 nan 0.000 0.514 61 Q N 0.179 120.002 119.800 0.038 0.000 2.451 61 Q HA 0.136 4.609 4.340 0.222 0.000 0.206 61 Q C 1.607 177.578 176.000 -0.048 0.000 0.947 61 Q CA 0.302 56.115 55.803 0.016 0.000 0.937 61 Q CB 0.100 28.866 28.738 0.047 0.000 1.025 61 Q HN 0.367 nan 8.270 nan 0.000 0.511 62 K N 1.124 121.503 120.400 -0.035 0.000 2.001 62 K HA -0.084 4.369 4.320 0.222 0.000 0.208 62 K C 1.727 178.300 176.600 -0.045 0.000 1.048 62 K CA 1.176 57.427 56.287 -0.061 0.000 0.932 62 K CB -0.140 32.343 32.500 -0.029 0.000 0.715 62 K HN 0.115 nan 8.250 nan 0.000 0.437 63 K N 0.650 121.039 120.400 -0.019 0.000 2.097 63 K HA -0.035 4.418 4.320 0.222 0.000 0.206 63 K C 2.116 178.709 176.600 -0.011 0.000 1.049 63 K CA 1.093 57.373 56.287 -0.011 0.000 0.933 63 K CB -0.121 32.378 32.500 -0.001 0.000 0.717 63 K HN 0.123 nan 8.250 nan 0.000 0.442 64 A N 1.264 124.078 122.820 -0.010 0.000 1.972 64 A HA -0.141 4.312 4.320 0.222 0.000 0.219 64 A C 2.039 179.614 177.584 -0.014 0.000 1.169 64 A CA 1.193 53.228 52.037 -0.003 0.000 0.635 64 A CB -0.449 18.558 19.000 0.012 0.000 0.810 64 A HN 0.180 nan 8.150 nan 0.000 0.446 65 I N -0.373 120.168 120.570 -0.049 0.000 2.252 65 I HA -0.186 4.117 4.170 0.222 0.000 0.245 65 I C 2.326 178.424 176.117 -0.031 0.000 1.102 65 I CA 1.138 62.396 61.300 -0.069 0.000 1.385 65 I CB -0.171 37.723 38.000 -0.176 0.000 1.064 65 I HN 0.278 nan 8.210 nan 0.000 0.414 66 E N 0.408 120.593 120.200 -0.025 0.000 2.107 66 E HA -0.224 4.259 4.350 0.222 0.000 0.191 66 E C 2.105 178.710 176.600 0.008 0.000 0.982 66 E CA 0.823 57.220 56.400 -0.005 0.000 0.809 66 E CB -0.401 29.296 29.700 -0.005 0.000 0.756 66 E HN 0.464 nan 8.360 nan 0.000 0.459 67 R N 0.414 120.917 120.500 0.006 0.000 2.081 67 R HA -0.136 4.337 4.340 0.222 0.000 0.235 67 R C 2.291 178.603 176.300 0.020 0.000 1.131 67 R CA 1.607 57.715 56.100 0.012 0.000 0.960 67 R CB -0.212 30.093 30.300 0.009 0.000 0.856 67 R HN 0.048 nan 8.270 nan 0.000 0.436 68 M N 1.408 121.021 119.600 0.021 0.000 2.065 68 M HA -0.130 4.483 4.480 0.222 0.000 0.259 68 M C 1.659 177.990 176.300 0.052 0.000 1.069 68 M CA 1.908 57.227 55.300 0.032 0.000 1.110 68 M CB -0.132 32.488 32.600 0.032 0.000 1.328 68 M HN 0.065 nan 8.290 nan 0.000 0.405 69 K N -0.152 120.281 120.400 0.054 0.000 2.103 69 K HA -0.173 4.280 4.320 0.222 0.000 0.207 69 K C 1.641 178.295 176.600 0.089 0.000 1.048 69 K CA 1.526 57.867 56.287 0.089 0.000 0.930 69 K CB -0.459 32.089 32.500 0.080 0.000 0.716 69 K HN 0.419 nan 8.250 nan 0.000 0.444 70 D N 0.257 120.687 120.400 0.051 0.000 2.097 70 D HA -0.119 4.654 4.640 0.222 0.000 0.195 70 D C 1.911 178.224 176.300 0.022 0.000 0.989 70 D CA 1.356 55.375 54.000 0.031 0.000 0.827 70 D CB -0.446 40.365 40.800 0.017 0.000 0.966 70 D HN 0.118 nan 8.370 nan 0.000 0.456 71 T N 1.288 115.860 114.554 0.030 0.000 2.746 71 T HA -0.068 4.415 4.350 0.222 0.000 0.267 71 T C 2.223 176.946 174.700 0.039 0.000 1.039 71 T CA 0.596 62.712 62.100 0.027 0.000 1.142 71 T CB -0.252 68.634 68.868 0.029 0.000 0.866 71 T HN 0.112 nan 8.240 nan 0.000 0.444 72 L N 0.432 121.697 121.223 0.070 0.000 2.093 72 L HA -0.047 4.426 4.340 0.222 0.000 0.208 72 L C 2.810 179.705 176.870 0.041 0.000 1.085 72 L CA 1.260 56.164 54.840 0.106 0.000 0.755 72 L CB -0.524 41.648 42.059 0.187 0.000 0.904 72 L HN 0.163 nan 8.230 nan 0.000 0.435 73 R N 0.450 120.909 120.500 -0.070 0.000 2.070 73 R HA -0.216 4.257 4.340 0.222 0.000 0.233 73 R C 2.347 178.537 176.300 -0.182 0.000 1.137 73 R CA 1.789 57.648 56.100 -0.402 0.000 0.945 73 R CB -0.305 29.786 30.300 -0.349 0.000 0.845 73 R HN 0.151 nan 8.270 nan 0.000 0.430 74 I N 1.018 121.536 120.570 -0.086 0.000 2.286 74 I HA -0.209 4.094 4.170 0.222 0.000 0.248 74 I C 1.736 177.837 176.117 -0.028 0.000 1.115 74 I CA 1.775 63.046 61.300 -0.049 0.000 1.392 74 I CB -0.525 37.456 38.000 -0.031 0.000 1.065 74 I HN 0.225 nan 8.210 nan 0.000 0.418 75 T N -0.333 114.224 114.554 0.004 0.000 2.746 75 T HA -0.246 4.237 4.350 0.222 0.000 0.267 75 T C 1.749 176.462 174.700 0.022 0.000 1.039 75 T CA 1.888 64.002 62.100 0.024 0.000 1.142 75 T CB -0.590 68.316 68.868 0.063 0.000 0.866 75 T HN 0.475 nan 8.240 nan 0.000 0.444 76 Y N 1.995 122.253 120.300 -0.070 0.000 2.097 76 Y HA -0.119 4.564 4.550 0.220 0.000 0.282 76 Y C 1.985 177.839 175.900 -0.077 0.000 1.152 76 Y CA 1.245 59.301 58.100 -0.074 0.000 1.136 76 Y CB -0.655 37.726 38.460 -0.132 0.000 0.975 76 Y HN 0.113 nan 8.280 nan 0.000 0.498 77 L N -0.210 120.891 121.223 -0.204 0.000 2.131 77 L HA -0.192 4.281 4.340 0.222 0.000 0.210 77 L C 2.318 179.055 176.870 -0.221 0.000 1.092 77 L CA 1.912 56.607 54.840 -0.242 0.000 0.759 77 L CB -0.930 41.079 42.059 -0.083 0.000 0.903 77 L HN 0.442 nan 8.230 nan 0.000 0.435 78 T N -4.529 109.932 114.554 -0.154 0.000 3.107 78 T HA 0.069 4.552 4.350 0.222 0.000 0.249 78 T C 0.624 175.252 174.700 -0.119 0.000 1.096 78 T CA -0.113 61.920 62.100 -0.111 0.000 1.012 78 T CB -0.055 68.775 68.868 -0.063 0.000 0.977 78 T HN 0.389 nan 8.240 nan 0.000 0.527 79 E N 0.899 120.997 120.200 -0.169 0.000 2.416 79 E HA -0.135 4.348 4.350 0.222 0.000 0.249 79 E C -0.824 175.747 176.600 -0.048 0.000 1.124 79 E CA 0.352 56.676 56.400 -0.126 0.000 0.732 79 E CB -2.288 27.341 29.700 -0.118 0.000 1.286 79 E HN 0.522 nan 8.360 nan 0.000 0.394 80 T N 1.122 115.660 114.554 -0.027 0.000 2.884 80 T HA 0.142 4.625 4.350 0.222 0.000 0.298 80 T C 0.411 175.132 174.700 0.035 0.000 0.998 80 T CA -0.341 61.760 62.100 0.002 0.000 1.124 80 T CB 1.229 70.100 68.868 0.004 0.000 0.931 80 T HN 0.126 nan 8.240 nan 0.000 0.531 81 K N 3.927 124.345 120.400 0.031 0.000 2.379 81 K HA 0.238 4.691 4.320 0.222 0.000 0.284 81 K C -0.341 176.287 176.600 0.048 0.000 1.044 81 K CA -0.278 56.037 56.287 0.047 0.000 0.974 81 K CB 0.285 32.802 32.500 0.028 0.000 0.962 81 K HN 0.544 nan 8.250 nan 0.000 0.474 82 I N 3.752 124.366 120.570 0.072 0.000 2.440 82 I HA -0.009 4.294 4.170 0.222 0.000 0.294 82 I C 1.009 177.120 176.117 -0.010 0.000 0.995 82 I CA -0.358 60.969 61.300 0.045 0.000 1.306 82 I CB 1.458 39.511 38.000 0.088 0.000 1.407 82 I HN 0.820 nan 8.210 nan 0.000 0.501 83 D N 5.208 125.595 120.400 -0.021 0.000 2.297 83 D HA 0.081 4.854 4.640 0.222 0.000 0.233 83 D C 0.189 176.454 176.300 -0.058 0.000 1.056 83 D CA 1.416 55.395 54.000 -0.034 0.000 0.938 83 D CB 0.531 41.317 40.800 -0.024 0.000 1.048 83 D HN 0.374 nan 8.370 nan 0.000 0.442 84 K N -0.406 119.958 120.400 -0.060 0.000 2.395 84 K HA 0.570 5.023 4.320 0.222 0.000 0.247 84 K C -0.974 175.565 176.600 -0.102 0.000 0.973 84 K CA -0.824 55.417 56.287 -0.076 0.000 0.828 84 K CB 2.576 35.041 32.500 -0.058 0.000 1.272 84 K HN 0.090 nan 8.250 nan 0.000 0.439 85 L N 1.017 122.157 121.223 -0.138 0.000 2.365 85 L HA 0.428 4.901 4.340 0.222 0.000 0.273 85 L C -0.788 175.983 176.870 -0.166 0.000 1.000 85 L CA -1.032 53.684 54.840 -0.207 0.000 0.819 85 L CB 2.019 43.818 42.059 -0.434 0.000 1.284 85 L HN 0.698 nan 8.230 nan 0.000 0.418 86 c N 5.233 123.718 118.600 -0.192 0.000 2.255 86 c HA 0.771 5.474 4.570 0.222 0.000 0.326 86 c C 0.003 173.907 174.090 -0.309 0.000 1.258 86 c CA -0.470 55.732 56.329 -0.212 0.000 1.676 86 c CB -0.120 42.251 42.510 -0.231 0.000 2.314 86 c HN 0.595 nan 8.230 nan 0.000 0.509 87 V N 4.418 124.202 119.914 -0.217 0.000 2.914 87 V HA 0.685 4.938 4.120 0.222 0.000 0.314 87 V C -0.625 175.392 176.094 -0.129 0.000 1.084 87 V CA -0.910 61.282 62.300 -0.179 0.000 0.963 87 V CB 1.606 33.413 31.823 -0.028 0.000 1.025 87 V HN 0.906 nan 8.190 nan 0.000 0.432 88 W N 3.775 125.116 121.300 0.068 0.000 2.304 88 W HA 0.291 5.056 4.660 0.175 0.000 0.313 88 W C 0.649 177.235 176.519 0.111 0.000 1.323 88 W CA 0.029 57.416 57.345 0.070 0.000 1.223 88 W CB 1.164 30.648 29.460 0.040 0.000 1.237 88 W HN 1.020 nan 8.180 nan 0.000 0.535 89 N N 1.476 120.358 118.700 0.304 0.000 2.270 89 N HA -0.144 4.729 4.740 0.222 0.000 0.198 89 N C 0.320 175.943 175.510 0.190 0.000 1.117 89 N CA 0.086 53.279 53.050 0.239 0.000 0.845 89 N CB -0.502 38.102 38.487 0.194 0.000 0.980 89 N HN 0.284 nan 8.380 nan 0.000 0.486 90 N N 0.142 118.957 118.700 0.191 0.000 2.279 90 N HA 0.068 4.941 4.740 0.222 0.000 0.226 90 N C -0.537 175.028 175.510 0.092 0.000 1.126 90 N CA -0.019 53.101 53.050 0.117 0.000 0.846 90 N CB 0.341 38.885 38.487 0.096 0.000 1.050 90 N HN -0.036 nan 8.380 nan 0.000 0.502 91 K N -0.328 120.146 120.400 0.124 0.000 2.480 91 K HA 0.528 4.981 4.320 0.222 0.000 0.258 91 K C -0.949 175.705 176.600 0.091 0.000 0.990 91 K CA -0.385 55.956 56.287 0.090 0.000 0.857 91 K CB 1.872 34.429 32.500 0.096 0.000 1.384 91 K HN -0.030 nan 8.250 nan 0.000 0.446 92 T N 2.148 116.736 114.554 0.057 0.000 2.921 92 T HA 0.419 4.902 4.350 0.222 0.000 0.297 92 T C -2.482 172.230 174.700 0.021 0.000 1.013 92 T CA -1.195 60.929 62.100 0.040 0.000 0.990 92 T CB 1.718 70.599 68.868 0.021 0.000 1.023 92 T HN 0.264 nan 8.240 nan 0.000 0.447 93 P HA 0.100 nan 4.420 nan 0.000 0.269 93 P C 0.088 177.444 177.300 0.093 0.000 1.211 93 P CA -0.235 62.868 63.100 0.006 0.000 0.781 93 P CB 0.319 32.007 31.700 -0.021 0.000 0.877 94 N N -0.237 118.547 118.700 0.139 0.000 2.407 94 N HA 0.103 4.976 4.740 0.222 0.000 0.250 94 N C -0.006 175.708 175.510 0.340 0.000 1.236 94 N CA 0.147 53.365 53.050 0.281 0.000 0.879 94 N CB 0.234 38.953 38.487 0.387 0.000 1.088 94 N HN 0.318 nan 8.380 nan 0.000 0.450 95 S N 2.337 118.234 115.700 0.328 0.000 2.462 95 S HA 0.353 4.956 4.470 0.222 0.000 0.294 95 S C -0.128 174.665 174.600 0.322 0.000 1.144 95 S CA -0.872 57.530 58.200 0.338 0.000 1.088 95 S CB 0.377 63.788 63.200 0.352 0.000 1.009 95 S HN 0.331 nan 8.310 nan 0.000 0.484 96 I N 4.553 125.254 120.570 0.218 0.000 2.556 96 I HA 0.236 4.539 4.170 0.222 0.000 0.284 96 I C 1.136 177.296 176.117 0.073 0.000 1.114 96 I CA -0.155 61.178 61.300 0.055 0.000 1.418 96 I CB 1.180 39.197 38.000 0.029 0.000 1.394 96 I HN 0.892 nan 8.210 nan 0.000 0.552 97 A N 5.299 127.957 122.820 -0.270 0.000 1.984 97 A HA 0.740 5.193 4.320 0.222 0.000 0.203 97 A C 0.725 178.147 177.584 -0.270 0.000 1.292 97 A CA 0.683 52.408 52.037 -0.520 0.000 0.782 97 A CB 0.320 18.512 19.000 -1.347 0.000 0.924 97 A HN 0.754 nan 8.150 nan 0.000 0.475 98 A N -1.091 121.592 122.820 -0.229 0.000 2.612 98 A HA 0.688 5.141 4.320 0.222 0.000 0.293 98 A C -1.330 176.187 177.584 -0.113 0.000 1.075 98 A CA -0.188 51.765 52.037 -0.140 0.000 0.680 98 A CB 0.638 19.559 19.000 -0.132 0.000 1.279 98 A HN 0.786 nan 8.150 nan 0.000 0.411 99 I N 0.602 121.131 120.570 -0.067 0.000 2.865 99 I HA 0.776 5.079 4.170 0.222 0.000 0.302 99 I C -0.589 175.507 176.117 -0.034 0.000 1.140 99 I CA -0.265 61.005 61.300 -0.052 0.000 1.021 99 I CB 2.345 40.332 38.000 -0.021 0.000 1.233 99 I HN 1.106 nan 8.210 nan 0.000 0.427 100 S N 6.049 121.731 115.700 -0.030 0.000 2.541 100 S HA 0.810 5.413 4.470 0.222 0.000 0.271 100 S C -1.098 173.494 174.600 -0.013 0.000 1.133 100 S CA -0.856 57.331 58.200 -0.021 0.000 0.876 100 S CB 1.989 65.174 63.200 -0.026 0.000 1.105 100 S HN 0.606 nan 8.310 nan 0.000 0.470 101 M N 1.955 121.551 119.600 -0.006 0.000 2.446 101 M HA 0.589 5.202 4.480 0.222 0.000 0.294 101 M C -1.315 174.983 176.300 -0.003 0.000 1.158 101 M CA -0.323 54.977 55.300 0.000 0.000 0.899 101 M CB 2.844 35.449 32.600 0.008 0.000 1.687 101 M HN 0.886 nan 8.290 nan 0.000 0.455 102 K N 0.468 120.866 120.400 -0.003 0.000 2.502 102 K HA 0.701 5.154 4.320 0.222 0.000 0.257 102 K C -1.303 175.295 176.600 -0.003 0.000 0.938 102 K CA -1.081 55.204 56.287 -0.004 0.000 0.819 102 K CB 1.821 34.317 32.500 -0.007 0.000 1.333 102 K HN 0.411 nan 8.250 nan 0.000 0.434 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.873 4.740 0.222 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667