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_E 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 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 P HA 0.359 nan 4.420 nan 0.000 0.269 2 P C -0.002 177.303 177.300 0.008 0.000 1.209 2 P CA 0.037 63.144 63.100 0.010 0.000 0.776 2 P CB 0.532 32.244 31.700 0.019 0.000 0.876 3 Q N -0.383 119.418 119.800 0.003 0.000 2.391 3 Q HA 0.077 4.419 4.340 0.002 0.000 0.211 3 Q C 0.533 176.531 176.000 -0.002 0.000 0.908 3 Q CA 0.648 56.452 55.803 0.000 0.000 0.920 3 Q CB 0.387 29.124 28.738 -0.002 0.000 1.056 3 Q HN 0.724 nan 8.270 nan 0.000 0.523 4 T N -3.596 110.956 114.554 -0.003 0.000 2.887 4 T HA 0.364 4.715 4.350 0.002 0.000 0.292 4 T C 0.725 175.419 174.700 -0.010 0.000 1.087 4 T CA -0.832 61.263 62.100 -0.009 0.000 1.009 4 T CB 1.186 70.047 68.868 -0.012 0.000 1.203 4 T HN 0.060 nan 8.240 nan 0.000 0.518 5 I N 0.461 121.020 120.570 -0.020 0.000 2.286 5 I HA -0.144 4.027 4.170 0.002 0.000 0.248 5 I C 2.145 178.245 176.117 -0.028 0.000 1.115 5 I CA 1.588 62.870 61.300 -0.030 0.000 1.392 5 I CB -0.264 37.708 38.000 -0.046 0.000 1.065 5 I HN 0.841 nan 8.210 nan 0.000 0.418 6 T N 0.237 114.776 114.554 -0.025 0.000 2.737 6 T HA -0.242 4.110 4.350 0.002 0.000 0.265 6 T C 1.743 176.437 174.700 -0.011 0.000 1.038 6 T CA 1.711 63.796 62.100 -0.024 0.000 1.144 6 T CB -0.256 68.597 68.868 -0.025 0.000 0.866 6 T HN 0.473 nan 8.240 nan 0.000 0.434 7 E N 0.575 120.771 120.200 -0.006 0.000 2.118 7 E HA -0.126 4.226 4.350 0.002 0.000 0.195 7 E C 2.202 178.810 176.600 0.014 0.000 0.992 7 E CA 0.838 57.238 56.400 -0.000 0.000 0.804 7 E CB -0.188 29.511 29.700 -0.002 0.000 0.741 7 E HN 0.438 nan 8.360 nan 0.000 0.458 8 L N 0.161 121.398 121.223 0.024 0.000 2.056 8 L HA -0.167 4.175 4.340 0.002 0.000 0.207 8 L C 2.647 179.590 176.870 0.121 0.000 1.078 8 L CA 1.351 56.233 54.840 0.070 0.000 0.749 8 L CB -0.387 41.706 42.059 0.056 0.000 0.901 8 L HN 0.324 nan 8.230 nan 0.000 0.433 9 c N -0.058 118.575 118.600 0.055 0.000 2.413 9 c HA -0.167 4.405 4.570 0.002 0.000 0.276 9 c C 3.219 177.368 174.090 0.099 0.000 1.248 9 c CA 1.422 57.777 56.329 0.044 0.000 1.742 9 c CB -0.936 41.548 42.510 -0.044 0.000 2.017 9 c HN 0.804 nan 8.230 nan 0.000 0.481 10 S N -0.212 115.517 115.700 0.047 0.000 2.607 10 S HA 0.017 4.488 4.470 0.002 0.000 0.224 10 S C 1.212 175.815 174.600 0.005 0.000 0.969 10 S CA 0.813 59.030 58.200 0.027 0.000 0.927 10 S CB -0.749 62.453 63.200 0.004 0.000 0.772 10 S HN 0.791 nan 8.310 nan 0.000 0.533 11 E N -0.252 119.937 120.200 -0.019 0.000 2.481 11 E HA 0.092 4.444 4.350 0.002 0.000 0.195 11 E C -0.758 175.627 176.600 -0.358 0.000 1.047 11 E CA 0.249 56.534 56.400 -0.192 0.000 0.867 11 E CB 0.063 29.593 29.700 -0.283 0.000 0.858 11 E HN 0.676 nan 8.360 nan 0.000 0.513 12 Y N 0.319 120.635 120.300 0.026 0.000 2.468 12 Y HA 0.340 4.890 4.550 0.001 0.000 0.342 12 Y C 0.463 176.416 175.900 0.088 0.000 1.021 12 Y CA -1.117 57.031 58.100 0.079 0.000 1.079 12 Y CB 1.173 39.692 38.460 0.097 0.000 1.226 12 Y HN -0.244 nan 8.280 nan 0.000 0.460 13 R N 1.274 121.943 120.500 0.280 0.000 2.594 13 R HA 0.138 4.479 4.340 0.002 0.000 0.272 13 R C -0.234 176.238 176.300 0.287 0.000 1.074 13 R CA 0.272 56.499 56.100 0.212 0.000 1.105 13 R CB -0.002 30.404 30.300 0.177 0.000 1.008 13 R HN 0.945 nan 8.270 nan 0.000 0.472 14 N N -0.284 118.537 118.700 0.203 0.000 2.780 14 N HA -0.212 4.530 4.740 0.002 0.000 0.248 14 N C -1.119 174.530 175.510 0.232 0.000 1.102 14 N CA 1.259 54.441 53.050 0.220 0.000 0.697 14 N CB -0.960 37.689 38.487 0.270 0.000 1.028 14 N HN 0.783 nan 8.380 nan 0.000 0.554 15 T N -2.657 111.975 114.554 0.130 0.000 2.883 15 T HA 0.739 5.090 4.350 0.002 0.000 0.284 15 T C -0.551 174.161 174.700 0.021 0.000 1.041 15 T CA -0.717 61.394 62.100 0.018 0.000 1.007 15 T CB 2.827 71.613 68.868 -0.136 0.000 1.220 15 T HN 0.337 nan 8.240 nan 0.000 0.552 16 Q N -0.245 119.550 119.800 -0.008 0.000 2.666 16 Q HA 0.479 4.821 4.340 0.002 0.000 0.276 16 Q C -1.988 174.000 176.000 -0.019 0.000 0.952 16 Q CA -1.116 54.675 55.803 -0.019 0.000 0.850 16 Q CB 1.186 29.907 28.738 -0.029 0.000 1.512 16 Q HN 0.599 nan 8.270 nan 0.000 0.395 17 I N 2.252 122.784 120.570 -0.063 0.000 2.385 17 I HA 0.373 4.544 4.170 0.002 0.000 0.294 17 I C -0.914 175.160 176.117 -0.072 0.000 0.988 17 I CA -0.583 60.688 61.300 -0.048 0.000 1.265 17 I CB 0.748 38.710 38.000 -0.063 0.000 1.388 17 I HN 0.655 nan 8.210 nan 0.000 0.480 18 Y N 3.215 123.459 120.300 -0.093 0.000 2.352 18 Y HA 0.265 4.816 4.550 0.002 0.000 0.339 18 Y C 0.652 176.487 175.900 -0.109 0.000 0.992 18 Y CA -0.537 57.526 58.100 -0.062 0.000 1.100 18 Y CB 1.816 40.264 38.460 -0.020 0.000 1.192 18 Y HN 0.377 nan 8.280 nan 0.000 0.458 19 T N 5.617 120.189 114.554 0.031 0.000 2.794 19 T HA 0.232 4.583 4.350 0.002 0.000 0.304 19 T C 1.194 175.870 174.700 -0.040 0.000 0.973 19 T CA -0.154 61.933 62.100 -0.022 0.000 0.972 19 T CB 0.104 68.954 68.868 -0.030 0.000 0.952 19 T HN 0.477 nan 8.240 nan 0.000 0.509 20 I N 2.502 122.998 120.570 -0.122 0.000 2.429 20 I HA 0.060 4.231 4.170 0.002 0.000 0.247 20 I C 1.435 177.461 176.117 -0.153 0.000 1.099 20 I CA 0.538 61.698 61.300 -0.232 0.000 1.422 20 I CB -1.006 36.664 38.000 -0.551 0.000 1.112 20 I HN 0.639 nan 8.210 nan 0.000 0.430 21 N N 2.457 121.090 118.700 -0.111 0.000 2.714 21 N HA -0.226 4.516 4.740 0.002 0.000 0.253 21 N C -0.737 174.755 175.510 -0.031 0.000 1.024 21 N CA 0.827 53.845 53.050 -0.052 0.000 0.726 21 N CB -0.804 37.662 38.487 -0.034 0.000 0.908 21 N HN 0.542 nan 8.380 nan 0.000 0.542 22 D N -0.862 119.523 120.400 -0.024 0.000 2.648 22 D HA 0.257 4.899 4.640 0.002 0.000 0.244 22 D C -0.981 175.425 176.300 0.178 0.000 1.244 22 D CA -0.603 53.436 54.000 0.065 0.000 0.772 22 D CB 0.835 41.679 40.800 0.074 0.000 1.379 22 D HN 0.358 nan 8.370 nan 0.000 0.428 23 K N 1.345 121.854 120.400 0.181 0.000 2.258 23 K HA 0.410 4.732 4.320 0.002 0.000 0.264 23 K C 0.197 176.993 176.600 0.327 0.000 1.007 23 K CA -0.459 55.947 56.287 0.197 0.000 0.941 23 K CB 0.718 33.266 32.500 0.081 0.000 0.966 23 K HN 0.347 nan 8.250 nan 0.000 0.480 24 I N 3.031 123.761 120.570 0.268 0.000 2.618 24 I HA -0.131 4.040 4.170 0.002 0.000 0.284 24 I C 1.271 177.460 176.117 0.120 0.000 1.146 24 I CA -0.229 61.100 61.300 0.049 0.000 1.425 24 I CB 0.596 38.633 38.000 0.062 0.000 1.383 24 I HN 0.678 nan 8.210 nan 0.000 0.562 25 L N 5.996 127.227 121.223 0.014 0.000 2.127 25 L HA 0.069 4.410 4.340 0.002 0.000 0.203 25 L C 0.947 177.918 176.870 0.168 0.000 1.080 25 L CA 1.334 56.238 54.840 0.106 0.000 0.768 25 L CB -0.045 42.050 42.059 0.061 0.000 0.924 25 L HN 0.763 nan 8.230 nan 0.000 0.444 26 S N -2.169 113.533 115.700 0.003 0.000 2.564 26 S HA 0.472 4.944 4.470 0.002 0.000 0.274 26 S C -1.312 173.141 174.600 -0.245 0.000 1.124 26 S CA -0.608 57.535 58.200 -0.095 0.000 0.869 26 S CB 1.412 64.559 63.200 -0.089 0.000 1.105 26 S HN 0.160 nan 8.310 nan 0.000 0.472 27 Y N 1.337 121.293 120.300 -0.573 0.000 2.346 27 Y HA 0.632 5.183 4.550 0.002 0.000 0.332 27 Y C -0.937 174.760 175.900 -0.338 0.000 0.985 27 Y CA -0.119 57.655 58.100 -0.543 0.000 1.112 27 Y CB 1.984 39.927 38.460 -0.861 0.000 1.170 27 Y HN 0.886 nan 8.280 nan 0.000 0.447 28 T N 6.253 120.398 114.554 -0.681 0.000 2.887 28 T HA 0.417 4.768 4.350 0.002 0.000 0.288 28 T C -1.511 172.754 174.700 -0.726 0.000 1.021 28 T CA -0.851 60.930 62.100 -0.532 0.000 1.000 28 T CB 1.718 70.407 68.868 -0.298 0.000 1.034 28 T HN 0.682 nan 8.240 nan 0.000 0.467 29 E N 1.188 121.118 120.200 -0.450 0.000 2.308 29 E HA 0.539 4.891 4.350 0.002 0.000 0.275 29 E C -1.628 174.883 176.600 -0.149 0.000 0.890 29 E CA -0.603 55.603 56.400 -0.324 0.000 0.754 29 E CB 1.830 31.394 29.700 -0.227 0.000 1.207 29 E HN 0.538 nan 8.360 nan 0.000 0.426 30 S N 4.137 119.770 115.700 -0.112 0.000 2.538 30 S HA 0.408 4.880 4.470 0.002 0.000 0.288 30 S C 0.120 174.694 174.600 -0.044 0.000 1.108 30 S CA -0.665 57.493 58.200 -0.070 0.000 0.971 30 S CB 0.966 64.123 63.200 -0.072 0.000 1.041 30 S HN 0.649 nan 8.310 nan 0.000 0.483 31 M N 3.425 123.008 119.600 -0.029 0.000 2.484 31 M HA 0.590 5.072 4.480 0.002 0.000 0.307 31 M C 0.337 176.626 176.300 -0.018 0.000 1.149 31 M CA -0.613 54.676 55.300 -0.019 0.000 0.972 31 M CB 0.279 32.873 32.600 -0.010 0.000 1.400 31 M HN 0.471 nan 8.290 nan 0.000 0.508 32 A N 1.425 124.232 122.820 -0.022 0.000 2.371 32 A HA 0.631 4.952 4.320 0.002 0.000 0.257 32 A C 0.859 178.434 177.584 -0.016 0.000 1.089 32 A CA -0.060 51.966 52.037 -0.018 0.000 0.794 32 A CB -0.115 18.873 19.000 -0.021 0.000 1.029 32 A HN 0.621 nan 8.150 nan 0.000 0.488 33 G N 0.802 109.594 108.800 -0.012 0.000 2.097 33 G HA2 0.262 4.224 3.960 0.002 0.000 0.256 33 G HA3 0.262 4.224 3.960 0.002 0.000 0.256 33 G C 0.587 175.480 174.900 -0.011 0.000 1.082 33 G CA 0.705 45.799 45.100 -0.010 0.000 0.956 33 G HN 1.022 nan 8.290 nan 0.000 0.420 34 K N 0.450 120.845 120.400 -0.009 0.000 3.547 34 K HA -0.167 4.155 4.320 0.002 0.000 0.309 34 K C 0.784 177.378 176.600 -0.011 0.000 1.324 34 K CA 1.279 57.561 56.287 -0.008 0.000 0.988 34 K CB -0.577 31.918 32.500 -0.008 0.000 1.261 34 K HN 0.468 nan 8.250 nan 0.000 0.444 35 R N 1.329 121.820 120.500 -0.015 0.000 2.834 35 R HA 0.122 4.464 4.340 0.002 0.000 0.362 35 R C -0.982 175.302 176.300 -0.026 0.000 1.147 35 R CA -0.117 55.971 56.100 -0.021 0.000 1.125 35 R CB 0.482 30.766 30.300 -0.026 0.000 1.361 35 R HN 0.210 nan 8.270 nan 0.000 0.598 36 E N 2.236 122.423 120.200 -0.020 0.000 1.865 36 E HA 0.203 4.555 4.350 0.002 0.000 0.269 36 E C 0.472 177.055 176.600 -0.029 0.000 1.177 36 E CA 0.108 56.493 56.400 -0.024 0.000 0.932 36 E CB 0.354 30.044 29.700 -0.017 0.000 1.066 36 E HN 0.289 nan 8.360 nan 0.000 0.405 37 M N -1.213 118.360 119.600 -0.045 0.000 2.813 37 M HA 0.667 5.148 4.480 0.002 0.000 0.270 37 M C -1.335 174.908 176.300 -0.095 0.000 1.267 37 M CA -1.241 54.029 55.300 -0.051 0.000 0.822 37 M CB 1.513 34.089 32.600 -0.039 0.000 1.671 37 M HN -0.039 nan 8.290 nan 0.000 0.468 38 V N 1.374 121.226 119.914 -0.104 0.000 2.769 38 V HA 0.688 4.810 4.120 0.002 0.000 0.312 38 V C -0.932 175.063 176.094 -0.166 0.000 1.061 38 V CA -0.582 61.597 62.300 -0.202 0.000 0.931 38 V CB 2.260 33.984 31.823 -0.166 0.000 1.010 38 V HN 0.738 nan 8.190 nan 0.000 0.433 39 I N 5.054 125.473 120.570 -0.252 0.000 2.499 39 I HA 0.561 4.732 4.170 0.002 0.000 0.288 39 I C -0.574 175.426 176.117 -0.195 0.000 1.048 39 I CA -0.402 60.800 61.300 -0.162 0.000 1.062 39 I CB 1.838 39.749 38.000 -0.149 0.000 1.238 39 I HN 0.565 nan 8.210 nan 0.000 0.426 40 I N 2.353 122.858 120.570 -0.107 0.000 2.740 40 I HA 0.842 5.014 4.170 0.002 0.000 0.303 40 I C -0.318 175.678 176.117 -0.201 0.000 1.044 40 I CA -0.399 60.801 61.300 -0.166 0.000 1.064 40 I CB 2.334 40.237 38.000 -0.162 0.000 1.249 40 I HN 0.566 nan 8.210 nan 0.000 0.433 41 T N 0.281 114.644 114.554 -0.319 0.000 2.901 41 T HA 0.727 5.078 4.350 0.002 0.000 0.293 41 T C -0.968 173.443 174.700 -0.482 0.000 1.084 41 T CA -0.507 61.428 62.100 -0.276 0.000 1.008 41 T CB 1.847 70.630 68.868 -0.142 0.000 1.170 41 T HN 0.475 nan 8.240 nan 0.000 0.509 42 F N 0.189 120.170 119.950 0.051 0.000 2.598 42 F HA 0.603 5.131 4.527 0.002 0.000 0.327 42 F C 1.642 177.472 175.800 0.050 0.000 1.057 42 F CA -1.425 56.621 58.000 0.076 0.000 0.957 42 F CB 2.117 41.182 39.000 0.109 0.000 1.278 42 F HN 0.708 nan 8.300 nan 0.000 0.484 43 K N -0.084 120.476 120.400 0.266 0.000 2.281 43 K HA -0.130 4.191 4.320 0.002 0.000 0.203 43 K C 1.775 178.447 176.600 0.120 0.000 1.046 43 K CA 1.367 57.743 56.287 0.149 0.000 0.938 43 K CB -0.035 32.543 32.500 0.130 0.000 0.737 43 K HN 0.573 nan 8.250 nan 0.000 0.458 44 S N -0.986 114.803 115.700 0.147 0.000 2.447 44 S HA -0.019 4.453 4.470 0.002 0.000 0.233 44 S C 1.192 175.839 174.600 0.078 0.000 1.006 44 S CA 1.179 59.444 58.200 0.109 0.000 0.957 44 S CB -0.115 63.160 63.200 0.125 0.000 0.773 44 S HN 0.725 nan 8.310 nan 0.000 0.507 45 G N 0.510 109.352 108.800 0.070 0.000 2.213 45 G HA2 -0.205 3.757 3.960 0.002 0.000 0.226 45 G HA3 -0.205 3.757 3.960 0.002 0.000 0.226 45 G C -0.228 174.648 174.900 -0.040 0.000 0.992 45 G CA -0.017 45.092 45.100 0.014 0.000 0.632 45 G HN 0.538 nan 8.290 nan 0.000 0.511 46 E N 1.641 121.820 120.200 -0.035 0.000 2.480 46 E HA 0.442 4.793 4.350 0.002 0.000 0.258 46 E C 0.056 176.454 176.600 -0.337 0.000 0.984 46 E CA 0.878 57.127 56.400 -0.252 0.000 0.930 46 E CB 0.602 30.209 29.700 -0.155 0.000 0.936 46 E HN 0.187 nan 8.360 nan 0.000 0.466 47 T N 3.560 117.747 114.554 -0.612 0.000 2.829 47 T HA 0.588 4.940 4.350 0.002 0.000 0.280 47 T C -0.904 173.382 174.700 -0.691 0.000 0.999 47 T CA -0.581 61.251 62.100 -0.447 0.000 0.983 47 T CB 0.401 69.115 68.868 -0.256 0.000 0.968 47 T HN 0.205 nan 8.240 nan 0.000 0.446 48 F N 1.354 121.279 119.950 -0.043 0.000 2.599 48 F HA 0.534 5.063 4.527 0.003 0.000 0.311 48 F C 0.028 175.811 175.800 -0.029 0.000 1.076 48 F CA -1.156 56.830 58.000 -0.023 0.000 0.937 48 F CB 2.015 41.021 39.000 0.009 0.000 1.282 48 F HN 0.473 nan 8.300 nan 0.000 0.460 49 Q N 0.088 120.007 119.800 0.197 0.000 2.399 49 Q HA 0.841 5.183 4.340 0.002 0.000 0.276 49 Q C -1.820 174.255 176.000 0.125 0.000 1.098 49 Q CA -1.206 54.661 55.803 0.107 0.000 0.827 49 Q CB 2.574 31.352 28.738 0.068 0.000 1.386 49 Q HN 0.412 nan 8.270 nan 0.000 0.443 50 V N 1.884 121.841 119.914 0.072 0.000 2.333 50 V HA 0.186 4.307 4.120 0.002 0.000 0.274 50 V C -0.071 176.057 176.094 0.056 0.000 1.028 50 V CA -0.551 61.792 62.300 0.072 0.000 0.851 50 V CB 0.671 32.517 31.823 0.039 0.000 1.000 50 V HN 0.754 nan 8.190 nan 0.000 0.456 51 E N 2.505 122.761 120.200 0.093 0.000 2.438 51 E HA 0.150 4.502 4.350 0.002 0.000 0.261 51 E C -0.275 176.354 176.600 0.048 0.000 1.103 51 E CA -0.322 56.129 56.400 0.084 0.000 0.959 51 E CB 0.940 30.725 29.700 0.143 0.000 0.958 51 E HN 0.470 nan 8.360 nan 0.000 0.447 52 V N 4.184 124.126 119.914 0.048 0.000 2.585 52 V HA 0.023 4.144 4.120 0.002 0.000 0.296 52 V C -2.003 174.134 176.094 0.071 0.000 1.035 52 V CA -1.157 61.160 62.300 0.029 0.000 1.084 52 V CB 0.289 32.126 31.823 0.023 0.000 0.953 52 V HN 0.600 nan 8.190 nan 0.000 0.483 53 P HA 0.353 nan 4.420 nan 0.000 0.265 53 P C 0.228 177.635 177.300 0.178 0.000 1.193 53 P CA 0.536 63.643 63.100 0.011 0.000 0.765 53 P CB 0.683 32.353 31.700 -0.050 0.000 0.823 54 G N 0.352 109.410 108.800 0.430 0.000 2.706 54 G HA2 0.261 4.222 3.960 0.002 0.000 0.307 54 G HA3 0.261 4.222 3.960 0.002 0.000 0.307 54 G C 0.701 175.628 174.900 0.046 0.000 1.307 54 G CA -0.362 44.821 45.100 0.138 0.000 0.790 54 G HN 0.212 nan 8.290 nan 0.000 0.503 55 S N 0.482 116.161 115.700 -0.035 0.000 2.387 55 S HA -0.190 4.281 4.470 0.002 0.000 0.230 55 S C 2.389 176.913 174.600 -0.128 0.000 1.035 55 S CA 2.091 60.255 58.200 -0.061 0.000 1.014 55 S CB -0.218 62.943 63.200 -0.065 0.000 0.836 55 S HN 0.712 nan 8.310 nan 0.000 0.466 56 Q N 1.420 121.061 119.800 -0.265 0.000 2.437 56 Q HA -0.072 4.270 4.340 0.002 0.000 0.210 56 Q C -0.330 175.419 176.000 -0.418 0.000 0.972 56 Q CA 1.097 56.673 55.803 -0.379 0.000 0.903 56 Q CB -0.598 27.823 28.738 -0.528 0.000 0.967 56 Q HN 0.646 nan 8.270 nan 0.000 0.486 57 H N 0.895 119.919 119.070 -0.076 0.000 2.472 57 H HA 0.518 5.075 4.556 0.003 0.000 0.335 57 H C 0.241 175.557 175.328 -0.021 0.000 1.136 57 H CA -0.767 55.248 56.048 -0.054 0.000 1.264 57 H CB 1.339 31.075 29.762 -0.043 0.000 1.486 57 H HN 0.233 nan 8.280 nan 0.000 0.517 58 I N -1.424 119.222 120.570 0.127 0.000 2.924 58 I HA 0.304 4.475 4.170 0.002 0.000 0.316 58 I C 0.389 176.553 176.117 0.078 0.000 1.014 58 I CA -0.871 60.476 61.300 0.079 0.000 1.106 58 I CB 1.337 39.379 38.000 0.070 0.000 1.311 58 I HN 0.425 nan 8.210 nan 0.000 0.502 59 D N 1.561 121.993 120.400 0.053 0.000 2.133 59 D HA -0.206 4.435 4.640 0.002 0.000 0.192 59 D C 2.285 178.608 176.300 0.038 0.000 1.001 59 D CA 2.354 56.378 54.000 0.040 0.000 0.844 59 D CB -0.085 40.734 40.800 0.031 0.000 0.944 59 D HN 0.781 nan 8.370 nan 0.000 0.447 60 S N -0.402 115.326 115.700 0.046 0.000 2.447 60 S HA -0.137 4.335 4.470 0.002 0.000 0.233 60 S C 1.741 176.369 174.600 0.047 0.000 1.006 60 S CA 0.652 58.879 58.200 0.045 0.000 0.957 60 S CB -0.267 62.964 63.200 0.051 0.000 0.773 60 S HN 0.301 nan 8.310 nan 0.000 0.507 61 Q N 0.782 120.616 119.800 0.058 0.000 2.378 61 Q HA 0.107 4.449 4.340 0.002 0.000 0.205 61 Q C 1.963 177.954 176.000 -0.014 0.000 0.954 61 Q CA 0.651 56.480 55.803 0.043 0.000 0.901 61 Q CB -0.066 28.721 28.738 0.083 0.000 0.981 61 Q HN 0.628 nan 8.270 nan 0.000 0.483 62 K N 0.795 121.190 120.400 -0.010 0.000 2.026 62 K HA -0.135 4.186 4.320 0.002 0.000 0.208 62 K C 1.878 178.461 176.600 -0.029 0.000 1.048 62 K CA 1.041 57.307 56.287 -0.036 0.000 0.929 62 K CB 0.011 32.503 32.500 -0.012 0.000 0.713 62 K HN 0.058 nan 8.250 nan 0.000 0.439 63 K N 0.409 120.804 120.400 -0.008 0.000 2.148 63 K HA -0.053 4.269 4.320 0.002 0.000 0.204 63 K C 2.180 178.778 176.600 -0.003 0.000 1.050 63 K CA 0.977 57.263 56.287 -0.003 0.000 0.942 63 K CB -0.040 32.464 32.500 0.006 0.000 0.724 63 K HN 0.123 nan 8.250 nan 0.000 0.446 64 A N 1.333 124.153 122.820 0.000 0.000 1.930 64 A HA -0.123 4.199 4.320 0.002 0.000 0.217 64 A C 2.042 179.623 177.584 -0.006 0.000 1.175 64 A CA 1.140 53.181 52.037 0.007 0.000 0.627 64 A CB -0.456 18.558 19.000 0.023 0.000 0.815 64 A HN 0.157 nan 8.150 nan 0.000 0.443 65 I N -0.353 120.196 120.570 -0.036 0.000 2.226 65 I HA -0.205 3.966 4.170 0.002 0.000 0.245 65 I C 2.414 178.515 176.117 -0.028 0.000 1.100 65 I CA 1.186 62.452 61.300 -0.057 0.000 1.374 65 I CB -0.276 37.631 38.000 -0.156 0.000 1.057 65 I HN 0.236 nan 8.210 nan 0.000 0.413 66 E N 0.578 120.764 120.200 -0.023 0.000 2.077 66 E HA -0.233 4.118 4.350 0.002 0.000 0.193 66 E C 2.137 178.742 176.600 0.008 0.000 0.989 66 E CA 1.010 57.406 56.400 -0.006 0.000 0.800 66 E CB -0.463 29.234 29.700 -0.006 0.000 0.746 66 E HN 0.423 nan 8.360 nan 0.000 0.452 67 R N 0.184 120.688 120.500 0.007 0.000 2.081 67 R HA -0.142 4.200 4.340 0.002 0.000 0.235 67 R C 2.280 178.592 176.300 0.020 0.000 1.131 67 R CA 1.667 57.775 56.100 0.013 0.000 0.960 67 R CB -0.209 30.098 30.300 0.011 0.000 0.856 67 R HN 0.085 nan 8.270 nan 0.000 0.436 68 M N 1.382 120.994 119.600 0.020 0.000 2.086 68 M HA -0.140 4.342 4.480 0.002 0.000 0.261 68 M C 1.698 178.027 176.300 0.049 0.000 1.067 68 M CA 1.906 57.223 55.300 0.029 0.000 1.116 68 M CB -0.092 32.524 32.600 0.026 0.000 1.348 68 M HN 0.030 nan 8.290 nan 0.000 0.407 69 K N -0.213 120.216 120.400 0.049 0.000 2.097 69 K HA -0.164 4.157 4.320 0.002 0.000 0.206 69 K C 1.605 178.260 176.600 0.092 0.000 1.049 69 K CA 1.522 57.860 56.287 0.084 0.000 0.933 69 K CB -0.444 32.097 32.500 0.067 0.000 0.717 69 K HN 0.382 nan 8.250 nan 0.000 0.442 70 D N 0.215 120.648 120.400 0.055 0.000 2.149 70 D HA -0.123 4.519 4.640 0.002 0.000 0.198 70 D C 1.815 178.134 176.300 0.033 0.000 0.990 70 D CA 1.284 55.307 54.000 0.038 0.000 0.839 70 D CB -0.347 40.467 40.800 0.022 0.000 0.948 70 D HN 0.138 nan 8.370 nan 0.000 0.460 71 T N 0.842 115.419 114.554 0.039 0.000 2.737 71 T HA -0.013 4.339 4.350 0.002 0.000 0.265 71 T C 2.164 176.896 174.700 0.053 0.000 1.038 71 T CA 0.432 62.554 62.100 0.036 0.000 1.144 71 T CB -0.163 68.724 68.868 0.032 0.000 0.866 71 T HN 0.121 nan 8.240 nan 0.000 0.434 72 L N 0.570 121.845 121.223 0.087 0.000 2.083 72 L HA -0.048 4.294 4.340 0.002 0.000 0.209 72 L C 2.848 179.775 176.870 0.096 0.000 1.083 72 L CA 1.270 56.190 54.840 0.134 0.000 0.752 72 L CB -0.512 41.660 42.059 0.188 0.000 0.899 72 L HN 0.191 nan 8.230 nan 0.000 0.433 73 R N 0.503 121.014 120.500 0.018 0.000 2.062 73 R HA -0.189 4.153 4.340 0.002 0.000 0.231 73 R C 2.324 178.534 176.300 -0.150 0.000 1.136 73 R CA 1.574 57.498 56.100 -0.294 0.000 0.948 73 R CB -0.236 29.908 30.300 -0.260 0.000 0.845 73 R HN 0.175 nan 8.270 nan 0.000 0.430 74 I N 1.116 121.650 120.570 -0.059 0.000 2.315 74 I HA -0.178 3.993 4.170 0.002 0.000 0.248 74 I C 1.660 177.764 176.117 -0.021 0.000 1.117 74 I CA 1.673 62.949 61.300 -0.040 0.000 1.404 74 I CB -0.350 37.636 38.000 -0.024 0.000 1.071 74 I HN 0.176 nan 8.210 nan 0.000 0.419 75 T N -0.063 114.498 114.554 0.011 0.000 2.635 75 T HA -0.296 4.055 4.350 0.002 0.000 0.267 75 T C 1.752 176.472 174.700 0.034 0.000 1.040 75 T CA 2.255 64.375 62.100 0.033 0.000 1.156 75 T CB -0.705 68.207 68.868 0.073 0.000 0.863 75 T HN 0.512 nan 8.240 nan 0.000 0.430 76 Y N 1.606 121.865 120.300 -0.068 0.000 2.114 76 Y HA -0.138 4.413 4.550 0.002 0.000 0.282 76 Y C 2.026 177.870 175.900 -0.093 0.000 1.165 76 Y CA 1.315 59.364 58.100 -0.084 0.000 1.148 76 Y CB -0.517 37.848 38.460 -0.158 0.000 0.972 76 Y HN 0.147 nan 8.280 nan 0.000 0.504 77 L N -0.522 120.629 121.223 -0.120 0.000 2.217 77 L HA -0.138 4.203 4.340 0.002 0.000 0.211 77 L C 2.302 179.056 176.870 -0.193 0.000 1.107 77 L CA 1.674 56.399 54.840 -0.192 0.000 0.783 77 L CB -0.708 41.307 42.059 -0.075 0.000 0.919 77 L HN 0.392 nan 8.230 nan 0.000 0.442 78 T N -4.583 109.891 114.554 -0.134 0.000 3.100 78 T HA 0.037 4.388 4.350 0.002 0.000 0.253 78 T C 0.733 175.365 174.700 -0.114 0.000 1.118 78 T CA -0.037 62.002 62.100 -0.101 0.000 1.058 78 T CB 0.021 68.855 68.868 -0.057 0.000 0.953 78 T HN 0.350 nan 8.240 nan 0.000 0.515 79 E N 0.599 120.702 120.200 -0.160 0.000 2.791 79 E HA -0.142 4.209 4.350 0.002 0.000 0.271 79 E C -0.768 175.806 176.600 -0.043 0.000 1.044 79 E CA 0.470 56.797 56.400 -0.123 0.000 0.814 79 E CB -2.210 27.421 29.700 -0.115 0.000 1.400 79 E HN 0.542 nan 8.360 nan 0.000 0.423 80 T N 1.331 115.872 114.554 -0.022 0.000 2.888 80 T HA 0.084 4.435 4.350 0.002 0.000 0.301 80 T C 0.423 175.147 174.700 0.039 0.000 1.001 80 T CA 0.154 62.258 62.100 0.006 0.000 1.147 80 T CB 0.891 69.764 68.868 0.010 0.000 0.931 80 T HN 0.165 nan 8.240 nan 0.000 0.541 81 K N 4.262 124.683 120.400 0.035 0.000 2.322 81 K HA 0.288 4.609 4.320 0.002 0.000 0.283 81 K C -0.339 176.292 176.600 0.051 0.000 1.042 81 K CA -0.438 55.881 56.287 0.054 0.000 0.958 81 K CB 0.336 32.855 32.500 0.032 0.000 0.984 81 K HN 0.520 nan 8.250 nan 0.000 0.473 82 I N 3.852 124.467 120.570 0.075 0.000 2.472 82 I HA -0.021 4.150 4.170 0.002 0.000 0.290 82 I C 1.049 177.145 176.117 -0.034 0.000 1.016 82 I CA -0.241 61.080 61.300 0.035 0.000 1.348 82 I CB 1.316 39.363 38.000 0.078 0.000 1.417 82 I HN 0.884 nan 8.210 nan 0.000 0.521 83 D N 4.886 125.263 120.400 -0.040 0.000 2.278 83 D HA 0.088 4.730 4.640 0.002 0.000 0.228 83 D C 0.202 176.454 176.300 -0.079 0.000 1.020 83 D CA 1.315 55.285 54.000 -0.051 0.000 0.922 83 D CB 0.500 41.279 40.800 -0.034 0.000 1.051 83 D HN 0.373 nan 8.370 nan 0.000 0.452 84 K N -0.256 120.099 120.400 -0.075 0.000 2.328 84 K HA 0.579 4.901 4.320 0.002 0.000 0.246 84 K C -0.872 175.658 176.600 -0.117 0.000 0.955 84 K CA -0.722 55.512 56.287 -0.088 0.000 0.817 84 K CB 2.698 35.160 32.500 -0.065 0.000 1.208 84 K HN 0.052 nan 8.250 nan 0.000 0.432 85 L N 1.368 122.499 121.223 -0.153 0.000 2.341 85 L HA 0.423 4.765 4.340 0.002 0.000 0.278 85 L C -0.688 176.077 176.870 -0.174 0.000 1.005 85 L CA -1.034 53.671 54.840 -0.224 0.000 0.818 85 L CB 1.888 43.669 42.059 -0.463 0.000 1.259 85 L HN 0.697 nan 8.230 nan 0.000 0.418 86 c N 5.585 124.066 118.600 -0.198 0.000 2.246 86 c HA 0.704 5.276 4.570 0.002 0.000 0.329 86 c C 0.167 174.078 174.090 -0.298 0.000 1.221 86 c CA -0.499 55.701 56.329 -0.215 0.000 1.697 86 c CB -0.342 42.025 42.510 -0.239 0.000 2.312 86 c HN 0.596 nan 8.230 nan 0.000 0.509 87 V N 4.761 124.556 119.914 -0.199 0.000 2.864 87 V HA 0.689 4.811 4.120 0.002 0.000 0.314 87 V C -0.601 175.453 176.094 -0.066 0.000 1.073 87 V CA -0.912 61.305 62.300 -0.139 0.000 0.956 87 V CB 1.592 33.449 31.823 0.056 0.000 1.023 87 V HN 0.890 nan 8.190 nan 0.000 0.435 88 W N 3.704 125.044 121.300 0.067 0.000 2.311 88 W HA 0.321 4.982 4.660 0.002 0.000 0.310 88 W C 0.518 177.104 176.519 0.111 0.000 1.274 88 W CA -0.036 57.352 57.345 0.072 0.000 1.215 88 W CB 1.202 30.686 29.460 0.041 0.000 1.227 88 W HN 1.016 nan 8.180 nan 0.000 0.523 89 N N 1.436 120.321 118.700 0.309 0.000 2.251 89 N HA -0.122 4.620 4.740 0.002 0.000 0.217 89 N C 0.154 175.774 175.510 0.183 0.000 1.124 89 N CA -0.048 53.146 53.050 0.239 0.000 0.843 89 N CB -0.520 38.094 38.487 0.211 0.000 1.024 89 N HN 0.258 nan 8.380 nan 0.000 0.501 90 N N 0.157 118.972 118.700 0.190 0.000 2.321 90 N HA 0.096 4.837 4.740 0.002 0.000 0.242 90 N C -0.622 174.938 175.510 0.083 0.000 1.141 90 N CA -0.108 53.011 53.050 0.114 0.000 0.864 90 N CB 0.402 38.945 38.487 0.093 0.000 1.100 90 N HN -0.027 nan 8.380 nan 0.000 0.510 91 K N -0.283 120.185 120.400 0.113 0.000 2.477 91 K HA 0.502 4.823 4.320 0.002 0.000 0.255 91 K C -1.046 175.606 176.600 0.087 0.000 0.952 91 K CA -0.369 55.969 56.287 0.085 0.000 0.826 91 K CB 2.144 34.704 32.500 0.100 0.000 1.331 91 K HN -0.055 nan 8.250 nan 0.000 0.437 92 T N 3.034 117.620 114.554 0.053 0.000 2.928 92 T HA 0.425 4.777 4.350 0.002 0.000 0.296 92 T C -2.373 172.337 174.700 0.018 0.000 1.000 92 T CA -1.147 60.974 62.100 0.036 0.000 0.989 92 T CB 1.809 70.690 68.868 0.021 0.000 1.005 92 T HN 0.388 nan 8.240 nan 0.000 0.442 93 P HA 0.187 nan 4.420 nan 0.000 0.273 93 P C -0.168 177.175 177.300 0.072 0.000 1.250 93 P CA -0.521 62.572 63.100 -0.012 0.000 0.793 93 P CB 0.539 32.195 31.700 -0.074 0.000 1.011 94 N N -0.561 118.205 118.700 0.111 0.000 2.345 94 N HA 0.075 4.816 4.740 0.002 0.000 0.243 94 N C 0.148 175.866 175.510 0.346 0.000 1.246 94 N CA 0.276 53.494 53.050 0.280 0.000 0.863 94 N CB 0.179 38.911 38.487 0.408 0.000 1.096 94 N HN 0.341 nan 8.380 nan 0.000 0.446 95 S N 1.941 117.849 115.700 0.347 0.000 2.437 95 S HA 0.372 4.843 4.470 0.002 0.000 0.305 95 S C -0.183 174.625 174.600 0.347 0.000 1.109 95 S CA -0.855 57.560 58.200 0.359 0.000 1.099 95 S CB 0.336 63.763 63.200 0.379 0.000 1.004 95 S HN 0.323 nan 8.310 nan 0.000 0.475 96 I N 4.491 125.187 120.570 0.211 0.000 2.556 96 I HA 0.228 4.399 4.170 0.002 0.000 0.284 96 I C 1.183 177.300 176.117 -0.001 0.000 1.114 96 I CA -0.114 61.199 61.300 0.023 0.000 1.418 96 I CB 1.125 39.126 38.000 0.001 0.000 1.394 96 I HN 0.857 nan 8.210 nan 0.000 0.552 97 A N 5.080 127.669 122.820 -0.386 0.000 2.108 97 A HA 0.743 5.065 4.320 0.002 0.000 0.206 97 A C 0.717 178.109 177.584 -0.321 0.000 1.212 97 A CA 0.636 52.288 52.037 -0.641 0.000 0.843 97 A CB 0.339 18.384 19.000 -1.591 0.000 0.902 97 A HN 0.780 nan 8.150 nan 0.000 0.477 98 A N -0.885 121.776 122.820 -0.265 0.000 2.605 98 A HA 0.675 4.997 4.320 0.002 0.000 0.294 98 A C -1.335 176.168 177.584 -0.134 0.000 1.062 98 A CA -0.195 51.743 52.037 -0.165 0.000 0.682 98 A CB 0.656 19.558 19.000 -0.163 0.000 1.278 98 A HN 0.764 nan 8.150 nan 0.000 0.410 99 I N 0.855 121.376 120.570 -0.083 0.000 2.802 99 I HA 0.745 4.917 4.170 0.002 0.000 0.298 99 I C -0.523 175.567 176.117 -0.046 0.000 1.176 99 I CA -0.320 60.940 61.300 -0.068 0.000 1.025 99 I CB 2.354 40.334 38.000 -0.034 0.000 1.243 99 I HN 1.012 nan 8.210 nan 0.000 0.424 100 S N 6.116 121.790 115.700 -0.044 0.000 2.548 100 S HA 0.854 5.326 4.470 0.002 0.000 0.286 100 S C -0.987 173.602 174.600 -0.019 0.000 1.098 100 S CA -0.838 57.345 58.200 -0.029 0.000 0.930 100 S CB 2.099 65.279 63.200 -0.033 0.000 1.070 100 S HN 0.559 nan 8.310 nan 0.000 0.480 101 M N 1.844 121.439 119.600 -0.010 0.000 2.457 101 M HA 0.590 5.072 4.480 0.002 0.000 0.300 101 M C -0.765 175.532 176.300 -0.006 0.000 1.141 101 M CA -0.294 55.005 55.300 -0.003 0.000 0.901 101 M CB 2.607 35.212 32.600 0.008 0.000 1.687 101 M HN 0.802 nan 8.290 nan 0.000 0.449 102 K N 1.979 122.376 120.400 -0.005 0.000 2.468 102 K HA 0.571 4.893 4.320 0.002 0.000 0.252 102 K C -1.514 175.084 176.600 -0.004 0.000 0.932 102 K CA -0.580 55.704 56.287 -0.006 0.000 0.794 102 K CB 1.946 34.440 32.500 -0.010 0.000 1.241 102 K HN 0.979 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.741 4.740 0.002 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