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 2xrs_1_H 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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.331 nan 4.420 nan 0.000 0.269 2 P C 0.032 177.339 177.300 0.011 0.000 1.215 2 P CA -0.001 63.108 63.100 0.016 0.000 0.780 2 P CB 0.490 32.206 31.700 0.028 0.000 0.898 3 Q N -0.514 119.289 119.800 0.005 0.000 2.317 3 Q HA 0.109 4.449 4.340 -0.001 0.000 0.220 3 Q C 0.388 176.387 176.000 -0.002 0.000 0.873 3 Q CA 0.500 56.304 55.803 0.002 0.000 0.936 3 Q CB 0.578 29.315 28.738 -0.000 0.000 1.105 3 Q HN 0.719 nan 8.270 nan 0.000 0.520 4 T N -3.600 110.953 114.554 -0.003 0.000 2.864 4 T HA 0.382 4.732 4.350 -0.001 0.000 0.299 4 T C 0.646 175.340 174.700 -0.011 0.000 1.166 4 T CA -0.798 61.297 62.100 -0.009 0.000 1.007 4 T CB 1.246 70.107 68.868 -0.012 0.000 1.219 4 T HN 0.039 nan 8.240 nan 0.000 0.506 5 I N 0.742 121.299 120.570 -0.021 0.000 2.286 5 I HA -0.151 4.019 4.170 -0.001 0.000 0.248 5 I C 2.204 178.301 176.117 -0.033 0.000 1.115 5 I CA 1.722 63.002 61.300 -0.033 0.000 1.392 5 I CB -0.205 37.765 38.000 -0.050 0.000 1.065 5 I HN 0.876 nan 8.210 nan 0.000 0.418 6 T N 0.047 114.584 114.554 -0.029 0.000 2.777 6 T HA -0.227 4.122 4.350 -0.001 0.000 0.266 6 T C 1.735 176.428 174.700 -0.012 0.000 1.040 6 T CA 1.592 63.675 62.100 -0.028 0.000 1.141 6 T CB -0.237 68.614 68.868 -0.029 0.000 0.868 6 T HN 0.459 nan 8.240 nan 0.000 0.444 7 E N 0.562 120.758 120.200 -0.006 0.000 2.058 7 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 7 E C 2.208 178.821 176.600 0.021 0.000 0.997 7 E CA 0.956 57.357 56.400 0.002 0.000 0.801 7 E CB -0.222 29.478 29.700 0.001 0.000 0.746 7 E HN 0.378 nan 8.360 nan 0.000 0.450 8 L N 0.310 121.553 121.223 0.033 0.000 2.012 8 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 8 L C 2.679 179.638 176.870 0.148 0.000 1.073 8 L CA 1.582 56.475 54.840 0.089 0.000 0.748 8 L CB -0.365 41.732 42.059 0.064 0.000 0.891 8 L HN 0.358 nan 8.230 nan 0.000 0.431 9 c N -0.640 117.994 118.600 0.056 0.000 2.413 9 c HA -0.175 4.394 4.570 -0.001 0.000 0.276 9 c C 3.012 177.158 174.090 0.093 0.000 1.248 9 c CA 1.531 57.881 56.329 0.036 0.000 1.742 9 c CB -0.854 41.625 42.510 -0.052 0.000 2.017 9 c HN 0.649 nan 8.230 nan 0.000 0.481 10 S N 0.103 115.832 115.700 0.049 0.000 2.507 10 S HA -0.118 4.351 4.470 -0.001 0.000 0.235 10 S C 1.451 176.058 174.600 0.011 0.000 0.988 10 S CA 0.883 59.099 58.200 0.027 0.000 0.944 10 S CB -0.418 62.784 63.200 0.003 0.000 0.762 10 S HN 0.720 nan 8.310 nan 0.000 0.526 11 E N -0.419 119.781 120.200 -0.001 0.000 2.427 11 E HA -0.004 4.346 4.350 -0.001 0.000 0.196 11 E C -0.620 175.756 176.600 -0.374 0.000 1.028 11 E CA 0.545 56.821 56.400 -0.206 0.000 0.864 11 E CB 0.155 29.662 29.700 -0.322 0.000 0.813 11 E HN 0.538 nan 8.360 nan 0.000 0.514 12 Y N 0.175 120.495 120.300 0.035 0.000 2.468 12 Y HA 0.329 4.880 4.550 0.001 0.000 0.342 12 Y C 0.598 176.556 175.900 0.097 0.000 1.021 12 Y CA -1.169 56.987 58.100 0.093 0.000 1.079 12 Y CB 1.025 39.559 38.460 0.123 0.000 1.226 12 Y HN -0.277 nan 8.280 nan 0.000 0.460 13 R N 0.953 121.622 120.500 0.283 0.000 2.582 13 R HA 0.164 4.504 4.340 -0.001 0.000 0.271 13 R C -0.182 176.294 176.300 0.294 0.000 1.078 13 R CA -0.327 55.902 56.100 0.216 0.000 1.127 13 R CB 0.106 30.499 30.300 0.155 0.000 1.038 13 R HN 0.916 nan 8.270 nan 0.000 0.500 14 N N -1.167 117.660 118.700 0.213 0.000 2.747 14 N HA -0.191 4.548 4.740 -0.001 0.000 0.249 14 N C -0.820 174.845 175.510 0.257 0.000 1.107 14 N CA 1.286 54.479 53.050 0.238 0.000 0.707 14 N CB -0.994 37.661 38.487 0.281 0.000 1.054 14 N HN 0.814 nan 8.380 nan 0.000 0.555 15 T N -2.359 112.279 114.554 0.140 0.000 2.932 15 T HA 0.676 5.026 4.350 -0.001 0.000 0.289 15 T C -0.490 174.217 174.700 0.012 0.000 1.039 15 T CA -0.842 61.263 62.100 0.008 0.000 1.024 15 T CB 2.797 71.587 68.868 -0.130 0.000 1.090 15 T HN 0.296 nan 8.240 nan 0.000 0.496 16 Q N 0.624 120.417 119.800 -0.012 0.000 2.534 16 Q HA 0.544 4.884 4.340 -0.001 0.000 0.290 16 Q C -1.702 174.263 176.000 -0.057 0.000 0.991 16 Q CA -1.220 54.558 55.803 -0.041 0.000 0.783 16 Q CB 1.537 30.239 28.738 -0.060 0.000 1.470 16 Q HN 0.567 nan 8.270 nan 0.000 0.406 17 I N 2.161 122.668 120.570 -0.106 0.000 2.331 17 I HA 0.299 4.469 4.170 -0.001 0.000 0.292 17 I C -0.905 175.111 176.117 -0.168 0.000 0.998 17 I CA -0.546 60.697 61.300 -0.096 0.000 1.267 17 I CB 0.409 38.355 38.000 -0.090 0.000 1.386 17 I HN 0.641 nan 8.210 nan 0.000 0.476 18 Y N 3.808 124.045 120.300 -0.107 0.000 2.335 18 Y HA 0.222 4.772 4.550 0.000 0.000 0.339 18 Y C 0.779 176.601 175.900 -0.130 0.000 0.987 18 Y CA -0.347 57.702 58.100 -0.085 0.000 1.140 18 Y CB 1.470 39.888 38.460 -0.070 0.000 1.173 18 Y HN 0.408 nan 8.280 nan 0.000 0.486 19 T N 5.789 120.345 114.554 0.003 0.000 2.739 19 T HA 0.189 4.538 4.350 -0.001 0.000 0.298 19 T C 1.269 175.940 174.700 -0.049 0.000 0.929 19 T CA -0.225 61.854 62.100 -0.036 0.000 1.014 19 T CB 0.228 69.071 68.868 -0.042 0.000 0.914 19 T HN 0.477 nan 8.240 nan 0.000 0.509 20 I N 2.484 122.976 120.570 -0.130 0.000 2.385 20 I HA 0.037 4.207 4.170 -0.001 0.000 0.244 20 I C 1.536 177.555 176.117 -0.163 0.000 1.089 20 I CA 0.589 61.734 61.300 -0.259 0.000 1.410 20 I CB -1.194 36.477 38.000 -0.549 0.000 1.117 20 I HN 0.652 nan 8.210 nan 0.000 0.429 21 N N 2.297 120.933 118.700 -0.107 0.000 2.714 21 N HA -0.230 4.510 4.740 -0.001 0.000 0.252 21 N C -0.731 174.766 175.510 -0.022 0.000 1.014 21 N CA 0.861 53.882 53.050 -0.048 0.000 0.735 21 N CB -0.821 37.647 38.487 -0.031 0.000 0.924 21 N HN 0.545 nan 8.380 nan 0.000 0.540 22 D N -1.049 119.345 120.400 -0.011 0.000 2.648 22 D HA 0.280 4.920 4.640 -0.001 0.000 0.244 22 D C -0.913 175.503 176.300 0.192 0.000 1.244 22 D CA -0.585 53.463 54.000 0.080 0.000 0.772 22 D CB 0.856 41.718 40.800 0.102 0.000 1.379 22 D HN 0.361 nan 8.370 nan 0.000 0.428 23 K N 1.142 121.662 120.400 0.199 0.000 2.168 23 K HA 0.459 4.778 4.320 -0.001 0.000 0.258 23 K C 0.201 177.009 176.600 0.347 0.000 1.010 23 K CA -0.567 55.851 56.287 0.220 0.000 0.929 23 K CB 0.777 33.331 32.500 0.091 0.000 0.998 23 K HN 0.366 nan 8.250 nan 0.000 0.479 24 I N 2.668 123.384 120.570 0.244 0.000 2.618 24 I HA -0.122 4.048 4.170 -0.001 0.000 0.284 24 I C 1.261 177.439 176.117 0.102 0.000 1.146 24 I CA -0.258 61.046 61.300 0.006 0.000 1.425 24 I CB 0.605 38.666 38.000 0.102 0.000 1.383 24 I HN 0.672 nan 8.210 nan 0.000 0.562 25 L N 6.186 127.391 121.223 -0.030 0.000 2.102 25 L HA 0.072 4.411 4.340 -0.001 0.000 0.202 25 L C 0.969 177.920 176.870 0.135 0.000 1.076 25 L CA 1.328 56.214 54.840 0.078 0.000 0.761 25 L CB -0.028 42.054 42.059 0.038 0.000 0.921 25 L HN 0.745 nan 8.230 nan 0.000 0.444 26 S N -1.940 113.743 115.700 -0.028 0.000 2.548 26 S HA 0.479 4.949 4.470 -0.001 0.000 0.286 26 S C -1.199 173.242 174.600 -0.264 0.000 1.098 26 S CA -0.590 57.537 58.200 -0.122 0.000 0.930 26 S CB 1.409 64.544 63.200 -0.109 0.000 1.070 26 S HN 0.207 nan 8.310 nan 0.000 0.480 27 Y N 1.320 121.247 120.300 -0.621 0.000 2.361 27 Y HA 0.651 5.204 4.550 0.006 0.000 0.337 27 Y C -0.991 174.703 175.900 -0.344 0.000 0.965 27 Y CA -0.167 57.606 58.100 -0.545 0.000 1.091 27 Y CB 2.079 40.015 38.460 -0.873 0.000 1.182 27 Y HN 0.860 nan 8.280 nan 0.000 0.450 28 T N 6.478 120.552 114.554 -0.798 0.000 2.881 28 T HA 0.331 4.680 4.350 -0.001 0.000 0.290 28 T C -1.560 172.726 174.700 -0.689 0.000 1.000 28 T CA -0.819 60.949 62.100 -0.555 0.000 0.978 28 T CB 1.488 70.173 68.868 -0.306 0.000 0.997 28 T HN 0.687 nan 8.240 nan 0.000 0.443 29 E N 1.721 121.653 120.200 -0.447 0.000 2.275 29 E HA 0.552 4.902 4.350 -0.001 0.000 0.270 29 E C -1.424 175.095 176.600 -0.135 0.000 0.882 29 E CA -0.562 55.661 56.400 -0.296 0.000 0.758 29 E CB 1.636 31.243 29.700 -0.156 0.000 1.195 29 E HN 0.534 nan 8.360 nan 0.000 0.419 30 S N 4.168 119.807 115.700 -0.102 0.000 2.521 30 S HA 0.399 4.868 4.470 -0.001 0.000 0.295 30 S C 0.193 174.770 174.600 -0.038 0.000 1.098 30 S CA -0.660 57.502 58.200 -0.063 0.000 0.999 30 S CB 0.912 64.073 63.200 -0.065 0.000 1.034 30 S HN 0.661 nan 8.310 nan 0.000 0.483 31 M N 3.526 123.111 119.600 -0.025 0.000 2.405 31 M HA 0.586 5.066 4.480 -0.001 0.000 0.292 31 M C 0.373 176.665 176.300 -0.015 0.000 1.111 31 M CA -0.595 54.696 55.300 -0.015 0.000 0.979 31 M CB 0.275 32.871 32.600 -0.007 0.000 1.426 31 M HN 0.480 nan 8.290 nan 0.000 0.509 32 A N 1.636 124.444 122.820 -0.019 0.000 2.462 32 A HA 0.594 4.914 4.320 -0.001 0.000 0.243 32 A C 0.839 178.414 177.584 -0.014 0.000 1.076 32 A CA 0.017 52.044 52.037 -0.017 0.000 0.773 32 A CB -0.186 18.802 19.000 -0.020 0.000 1.010 32 A HN 0.617 nan 8.150 nan 0.000 0.493 33 G N 1.269 110.062 108.800 -0.011 0.000 2.272 33 G HA2 0.372 4.332 3.960 -0.001 0.000 0.247 33 G HA3 0.372 4.332 3.960 -0.001 0.000 0.247 33 G C 0.566 175.460 174.900 -0.009 0.000 1.272 33 G CA 0.234 45.328 45.100 -0.009 0.000 0.921 33 G HN 0.935 nan 8.290 nan 0.000 0.495 34 K N 0.588 120.983 120.400 -0.008 0.000 3.553 34 K HA -0.142 4.178 4.320 -0.001 0.000 0.303 34 K C 0.787 177.382 176.600 -0.009 0.000 1.327 34 K CA 1.178 57.461 56.287 -0.007 0.000 0.983 34 K CB -0.880 31.616 32.500 -0.007 0.000 1.275 34 K HN 0.603 nan 8.250 nan 0.000 0.453 35 R N 1.139 121.631 120.500 -0.013 0.000 2.734 35 R HA 0.141 4.481 4.340 -0.001 0.000 0.395 35 R C -0.721 175.565 176.300 -0.023 0.000 1.096 35 R CA -0.239 55.850 56.100 -0.018 0.000 1.071 35 R CB 0.459 30.744 30.300 -0.024 0.000 1.348 35 R HN 0.144 nan 8.270 nan 0.000 0.600 36 E N 2.478 122.668 120.200 -0.017 0.000 1.865 36 E HA 0.185 4.534 4.350 -0.001 0.000 0.269 36 E C 0.581 177.168 176.600 -0.022 0.000 1.177 36 E CA 0.175 56.563 56.400 -0.019 0.000 0.932 36 E CB 0.316 30.008 29.700 -0.013 0.000 1.066 36 E HN 0.288 nan 8.360 nan 0.000 0.405 37 M N -1.037 118.541 119.600 -0.036 0.000 2.773 37 M HA 0.649 5.129 4.480 -0.001 0.000 0.270 37 M C -1.515 174.734 176.300 -0.085 0.000 1.238 37 M CA -1.166 54.109 55.300 -0.042 0.000 0.832 37 M CB 1.536 34.117 32.600 -0.031 0.000 1.672 37 M HN -0.010 nan 8.290 nan 0.000 0.480 38 V N 1.645 121.504 119.914 -0.091 0.000 2.735 38 V HA 0.685 4.804 4.120 -0.001 0.000 0.310 38 V C -0.890 175.110 176.094 -0.157 0.000 1.061 38 V CA -0.552 61.635 62.300 -0.188 0.000 0.913 38 V CB 2.273 34.007 31.823 -0.149 0.000 1.005 38 V HN 0.755 nan 8.190 nan 0.000 0.428 39 I N 5.219 125.643 120.570 -0.245 0.000 2.498 39 I HA 0.598 4.768 4.170 -0.001 0.000 0.290 39 I C -0.585 175.407 176.117 -0.208 0.000 1.032 39 I CA -0.530 60.671 61.300 -0.165 0.000 1.073 39 I CB 1.934 39.843 38.000 -0.152 0.000 1.251 39 I HN 0.591 nan 8.210 nan 0.000 0.426 40 I N 2.210 122.713 120.570 -0.112 0.000 2.740 40 I HA 0.857 5.027 4.170 -0.001 0.000 0.303 40 I C -0.331 175.666 176.117 -0.201 0.000 1.044 40 I CA -0.345 60.857 61.300 -0.164 0.000 1.064 40 I CB 2.378 40.308 38.000 -0.116 0.000 1.249 40 I HN 0.598 nan 8.210 nan 0.000 0.433 41 T N 0.563 114.919 114.554 -0.330 0.000 2.901 41 T HA 0.731 5.081 4.350 -0.001 0.000 0.293 41 T C -0.970 173.410 174.700 -0.533 0.000 1.084 41 T CA -0.559 61.366 62.100 -0.292 0.000 1.008 41 T CB 1.746 70.522 68.868 -0.152 0.000 1.170 41 T HN 0.472 nan 8.240 nan 0.000 0.509 42 F N 0.494 120.475 119.950 0.051 0.000 2.579 42 F HA 0.509 5.035 4.527 -0.001 0.000 0.324 42 F C 1.605 177.432 175.800 0.045 0.000 1.058 42 F CA -1.431 56.614 58.000 0.076 0.000 0.944 42 F CB 2.266 41.332 39.000 0.109 0.000 1.245 42 F HN 0.814 nan 8.300 nan 0.000 0.477 43 K N -1.111 119.435 120.400 0.242 0.000 2.442 43 K HA -0.108 4.212 4.320 -0.001 0.000 0.198 43 K C 1.437 178.112 176.600 0.126 0.000 1.044 43 K CA 1.596 57.968 56.287 0.141 0.000 0.948 43 K CB -0.355 32.214 32.500 0.116 0.000 0.762 43 K HN 0.599 nan 8.250 nan 0.000 0.472 44 S N 0.036 115.836 115.700 0.165 0.000 2.442 44 S HA 0.010 4.480 4.470 -0.001 0.000 0.236 44 S C 1.707 176.360 174.600 0.088 0.000 1.007 44 S CA 0.734 59.005 58.200 0.119 0.000 0.965 44 S CB -0.498 62.778 63.200 0.126 0.000 0.773 44 S HN 0.704 nan 8.310 nan 0.000 0.504 45 G N 0.006 108.857 108.800 0.086 0.000 2.213 45 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.226 45 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.226 45 G C -0.177 174.710 174.900 -0.021 0.000 0.992 45 G CA 0.027 45.144 45.100 0.029 0.000 0.632 45 G HN 0.575 nan 8.290 nan 0.000 0.511 46 E N 1.107 121.302 120.200 -0.009 0.000 2.383 46 E HA 0.582 4.931 4.350 -0.001 0.000 0.264 46 E C 0.056 176.468 176.600 -0.315 0.000 1.050 46 E CA 0.692 56.954 56.400 -0.230 0.000 0.896 46 E CB 0.850 30.353 29.700 -0.329 0.000 0.982 46 E HN 0.174 nan 8.360 nan 0.000 0.424 47 T N 2.821 116.997 114.554 -0.631 0.000 2.848 47 T HA 0.593 4.943 4.350 -0.001 0.000 0.285 47 T C -1.127 173.086 174.700 -0.812 0.000 0.995 47 T CA -0.600 61.200 62.100 -0.499 0.000 0.970 47 T CB 0.353 69.056 68.868 -0.275 0.000 0.976 47 T HN 0.200 nan 8.240 nan 0.000 0.441 48 F N 1.521 121.457 119.950 -0.023 0.000 2.588 48 F HA 0.592 5.118 4.527 -0.001 0.000 0.314 48 F C 0.141 175.931 175.800 -0.016 0.000 1.069 48 F CA -1.128 56.867 58.000 -0.010 0.000 0.931 48 F CB 2.010 41.028 39.000 0.029 0.000 1.260 48 F HN 0.497 nan 8.300 nan 0.000 0.465 49 Q N 0.055 119.976 119.800 0.203 0.000 2.399 49 Q HA 0.834 5.173 4.340 -0.001 0.000 0.276 49 Q C -1.915 174.163 176.000 0.131 0.000 1.098 49 Q CA -1.146 54.723 55.803 0.109 0.000 0.827 49 Q CB 2.465 31.244 28.738 0.068 0.000 1.386 49 Q HN 0.424 nan 8.270 nan 0.000 0.443 50 V N 2.055 122.018 119.914 0.081 0.000 2.350 50 V HA 0.191 4.311 4.120 -0.001 0.000 0.276 50 V C -0.093 176.044 176.094 0.072 0.000 1.028 50 V CA -0.532 61.822 62.300 0.089 0.000 0.860 50 V CB 0.933 32.790 31.823 0.056 0.000 0.990 50 V HN 0.773 nan 8.190 nan 0.000 0.453 51 E N 2.598 122.867 120.200 0.114 0.000 2.418 51 E HA 0.173 4.523 4.350 -0.001 0.000 0.261 51 E C -0.355 176.288 176.600 0.072 0.000 1.070 51 E CA -0.405 56.059 56.400 0.106 0.000 0.931 51 E CB 1.026 30.826 29.700 0.167 0.000 0.954 51 E HN 0.475 nan 8.360 nan 0.000 0.439 52 V N 4.269 124.219 119.914 0.060 0.000 2.599 52 V HA -0.007 4.113 4.120 -0.001 0.000 0.300 52 V C -1.985 174.163 176.094 0.090 0.000 1.034 52 V CA -1.023 61.302 62.300 0.041 0.000 1.115 52 V CB 0.030 31.869 31.823 0.027 0.000 0.934 52 V HN 0.603 nan 8.190 nan 0.000 0.485 53 P HA 0.326 nan 4.420 nan 0.000 0.265 53 P C 0.257 177.658 177.300 0.168 0.000 1.193 53 P CA 0.620 63.743 63.100 0.038 0.000 0.765 53 P CB 0.636 32.308 31.700 -0.046 0.000 0.823 54 G N 0.302 109.312 108.800 0.350 0.000 2.706 54 G HA2 0.348 4.307 3.960 -0.001 0.000 0.307 54 G HA3 0.348 4.307 3.960 -0.001 0.000 0.307 54 G C 0.609 175.543 174.900 0.056 0.000 1.307 54 G CA -0.187 44.984 45.100 0.119 0.000 0.790 54 G HN 0.315 nan 8.290 nan 0.000 0.503 55 S N -0.347 115.337 115.700 -0.026 0.000 2.515 55 S HA -0.127 4.343 4.470 -0.001 0.000 0.231 55 S C 1.794 176.327 174.600 -0.112 0.000 0.987 55 S CA 1.572 59.745 58.200 -0.045 0.000 0.936 55 S CB -0.066 63.110 63.200 -0.039 0.000 0.766 55 S HN 0.706 nan 8.310 nan 0.000 0.528 56 Q N 1.165 120.820 119.800 -0.242 0.000 2.482 56 Q HA 0.014 4.354 4.340 -0.001 0.000 0.209 56 Q C -0.566 175.166 176.000 -0.447 0.000 0.961 56 Q CA 0.745 56.321 55.803 -0.379 0.000 0.945 56 Q CB -0.679 27.748 28.738 -0.518 0.000 1.012 56 Q HN 0.775 nan 8.270 nan 0.000 0.515 57 H N 0.941 119.961 119.070 -0.084 0.000 2.469 57 H HA 0.499 5.057 4.556 0.004 0.000 0.342 57 H C 0.123 175.437 175.328 -0.022 0.000 1.115 57 H CA -0.951 55.064 56.048 -0.056 0.000 1.204 57 H CB 1.588 31.323 29.762 -0.045 0.000 1.492 57 H HN 0.211 nan 8.280 nan 0.000 0.499 58 I N -1.060 119.583 120.570 0.122 0.000 2.970 58 I HA 0.235 4.405 4.170 -0.001 0.000 0.310 58 I C 0.364 176.525 176.117 0.073 0.000 1.010 58 I CA -0.712 60.635 61.300 0.079 0.000 1.228 58 I CB 1.058 39.099 38.000 0.069 0.000 1.433 58 I HN 0.467 nan 8.210 nan 0.000 0.573 59 D N 1.632 122.062 120.400 0.050 0.000 2.123 59 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 59 D C 2.320 178.641 176.300 0.034 0.000 0.992 59 D CA 2.103 56.124 54.000 0.036 0.000 0.833 59 D CB -0.177 40.640 40.800 0.028 0.000 0.954 59 D HN 0.791 nan 8.370 nan 0.000 0.455 60 S N 0.058 115.784 115.700 0.043 0.000 2.442 60 S HA -0.173 4.297 4.470 -0.001 0.000 0.236 60 S C 1.743 176.368 174.600 0.043 0.000 1.007 60 S CA 0.753 58.978 58.200 0.042 0.000 0.965 60 S CB -0.326 62.905 63.200 0.051 0.000 0.773 60 S HN 0.325 nan 8.310 nan 0.000 0.504 61 Q N 0.396 120.226 119.800 0.050 0.000 2.389 61 Q HA 0.106 4.445 4.340 -0.001 0.000 0.204 61 Q C 1.686 177.672 176.000 -0.024 0.000 0.944 61 Q CA 0.352 56.177 55.803 0.036 0.000 0.908 61 Q CB 0.043 28.829 28.738 0.080 0.000 1.002 61 Q HN 0.376 nan 8.270 nan 0.000 0.493 62 K N 1.365 121.752 120.400 -0.021 0.000 2.009 62 K HA -0.151 4.169 4.320 -0.001 0.000 0.210 62 K C 1.749 178.328 176.600 -0.034 0.000 1.049 62 K CA 1.387 57.647 56.287 -0.044 0.000 0.929 62 K CB -0.236 32.252 32.500 -0.020 0.000 0.714 62 K HN 0.174 nan 8.250 nan 0.000 0.440 63 K N 0.503 120.896 120.400 -0.012 0.000 2.148 63 K HA -0.014 4.306 4.320 -0.001 0.000 0.204 63 K C 2.190 178.788 176.600 -0.005 0.000 1.050 63 K CA 1.033 57.316 56.287 -0.006 0.000 0.942 63 K CB -0.122 32.380 32.500 0.004 0.000 0.724 63 K HN 0.143 nan 8.250 nan 0.000 0.446 64 A N 1.429 124.247 122.820 -0.002 0.000 1.930 64 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 64 A C 2.075 179.656 177.584 -0.005 0.000 1.175 64 A CA 1.117 53.157 52.037 0.005 0.000 0.627 64 A CB -0.480 18.533 19.000 0.022 0.000 0.815 64 A HN 0.149 nan 8.150 nan 0.000 0.443 65 I N -0.251 120.296 120.570 -0.038 0.000 2.179 65 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 65 I C 2.426 178.527 176.117 -0.026 0.000 1.088 65 I CA 1.279 62.544 61.300 -0.058 0.000 1.357 65 I CB -0.338 37.566 38.000 -0.160 0.000 1.051 65 I HN 0.256 nan 8.210 nan 0.000 0.409 66 E N 0.591 120.777 120.200 -0.023 0.000 2.085 66 E HA -0.258 4.092 4.350 -0.001 0.000 0.194 66 E C 2.135 178.741 176.600 0.011 0.000 0.994 66 E CA 1.111 57.509 56.400 -0.004 0.000 0.801 66 E CB -0.485 29.212 29.700 -0.005 0.000 0.743 66 E HN 0.444 nan 8.360 nan 0.000 0.453 67 R N 0.171 120.676 120.500 0.009 0.000 2.081 67 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 67 R C 2.328 178.643 176.300 0.024 0.000 1.131 67 R CA 1.707 57.816 56.100 0.015 0.000 0.960 67 R CB -0.217 30.091 30.300 0.013 0.000 0.856 67 R HN 0.083 nan 8.270 nan 0.000 0.436 68 M N 1.324 120.939 119.600 0.024 0.000 2.108 68 M HA -0.146 4.334 4.480 -0.001 0.000 0.261 68 M C 1.655 177.989 176.300 0.057 0.000 1.066 68 M CA 1.863 57.184 55.300 0.036 0.000 1.107 68 M CB -0.054 32.567 32.600 0.035 0.000 1.356 68 M HN 0.034 nan 8.290 nan 0.000 0.406 69 K N -0.211 120.225 120.400 0.059 0.000 2.057 69 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 69 K C 1.644 178.307 176.600 0.104 0.000 1.049 69 K CA 1.523 57.867 56.287 0.095 0.000 0.931 69 K CB -0.422 32.123 32.500 0.075 0.000 0.714 69 K HN 0.373 nan 8.250 nan 0.000 0.440 70 D N 0.309 120.745 120.400 0.061 0.000 2.116 70 D HA -0.144 4.495 4.640 -0.001 0.000 0.193 70 D C 1.897 178.218 176.300 0.036 0.000 0.998 70 D CA 1.481 55.506 54.000 0.041 0.000 0.836 70 D CB -0.537 40.278 40.800 0.024 0.000 0.951 70 D HN 0.129 nan 8.370 nan 0.000 0.449 71 T N 1.008 115.587 114.554 0.042 0.000 2.746 71 T HA -0.058 4.292 4.350 -0.001 0.000 0.267 71 T C 2.201 176.937 174.700 0.059 0.000 1.039 71 T CA 0.557 62.681 62.100 0.040 0.000 1.142 71 T CB -0.261 68.629 68.868 0.036 0.000 0.866 71 T HN 0.120 nan 8.240 nan 0.000 0.444 72 L N 0.460 121.741 121.223 0.097 0.000 2.083 72 L HA -0.056 4.283 4.340 -0.001 0.000 0.209 72 L C 2.833 179.771 176.870 0.113 0.000 1.083 72 L CA 1.288 56.217 54.840 0.149 0.000 0.752 72 L CB -0.517 41.668 42.059 0.210 0.000 0.899 72 L HN 0.164 nan 8.230 nan 0.000 0.433 73 R N 0.497 121.003 120.500 0.009 0.000 2.070 73 R HA -0.201 4.138 4.340 -0.001 0.000 0.233 73 R C 2.328 178.541 176.300 -0.145 0.000 1.137 73 R CA 1.732 57.636 56.100 -0.327 0.000 0.945 73 R CB -0.272 29.833 30.300 -0.325 0.000 0.845 73 R HN 0.189 nan 8.270 nan 0.000 0.430 74 I N 0.905 121.439 120.570 -0.060 0.000 2.394 74 I HA -0.172 3.998 4.170 -0.001 0.000 0.251 74 I C 1.637 177.742 176.117 -0.020 0.000 1.136 74 I CA 1.668 62.944 61.300 -0.039 0.000 1.425 74 I CB -0.225 37.760 38.000 -0.024 0.000 1.079 74 I HN 0.175 nan 8.210 nan 0.000 0.425 75 T N -0.345 114.219 114.554 0.016 0.000 2.746 75 T HA -0.238 4.112 4.350 -0.001 0.000 0.267 75 T C 1.721 176.439 174.700 0.030 0.000 1.039 75 T CA 1.941 64.062 62.100 0.035 0.000 1.142 75 T CB -0.560 68.353 68.868 0.076 0.000 0.866 75 T HN 0.496 nan 8.240 nan 0.000 0.444 76 Y N 1.789 122.056 120.300 -0.055 0.000 2.145 76 Y HA -0.070 4.476 4.550 -0.008 0.000 0.286 76 Y C 1.964 177.819 175.900 -0.075 0.000 1.145 76 Y CA 1.200 59.261 58.100 -0.065 0.000 1.148 76 Y CB -0.540 37.852 38.460 -0.112 0.000 0.981 76 Y HN 0.116 nan 8.280 nan 0.000 0.507 77 L N -0.338 120.773 121.223 -0.185 0.000 2.141 77 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 77 L C 2.215 178.960 176.870 -0.208 0.000 1.094 77 L CA 1.802 56.510 54.840 -0.219 0.000 0.763 77 L CB -0.794 41.216 42.059 -0.082 0.000 0.908 77 L HN 0.404 nan 8.230 nan 0.000 0.437 78 T N -4.614 109.851 114.554 -0.148 0.000 3.107 78 T HA 0.078 4.428 4.350 -0.001 0.000 0.249 78 T C 0.624 175.258 174.700 -0.110 0.000 1.096 78 T CA -0.195 61.842 62.100 -0.104 0.000 1.012 78 T CB -0.015 68.818 68.868 -0.059 0.000 0.977 78 T HN 0.360 nan 8.240 nan 0.000 0.527 79 E N 0.845 120.946 120.200 -0.164 0.000 2.476 79 E HA -0.145 4.205 4.350 -0.001 0.000 0.251 79 E C -0.766 175.806 176.600 -0.046 0.000 1.130 79 E CA 0.384 56.708 56.400 -0.127 0.000 0.736 79 E CB -2.300 27.329 29.700 -0.118 0.000 1.298 79 E HN 0.497 nan 8.360 nan 0.000 0.400 80 T N 1.159 115.698 114.554 -0.025 0.000 2.870 80 T HA 0.103 4.453 4.350 -0.001 0.000 0.300 80 T C 0.417 175.142 174.700 0.042 0.000 0.989 80 T CA -0.175 61.929 62.100 0.007 0.000 1.139 80 T CB 0.953 69.826 68.868 0.009 0.000 0.920 80 T HN 0.120 nan 8.240 nan 0.000 0.537 81 K N 4.072 124.495 120.400 0.038 0.000 2.416 81 K HA 0.206 4.526 4.320 -0.001 0.000 0.283 81 K C -0.187 176.445 176.600 0.054 0.000 1.037 81 K CA -0.224 56.096 56.287 0.054 0.000 0.995 81 K CB 0.247 32.765 32.500 0.030 0.000 0.938 81 K HN 0.543 nan 8.250 nan 0.000 0.475 82 I N 3.940 124.559 120.570 0.081 0.000 2.428 82 I HA -0.037 4.133 4.170 -0.001 0.000 0.289 82 I C 1.034 177.139 176.117 -0.020 0.000 1.019 82 I CA -0.202 61.125 61.300 0.045 0.000 1.351 82 I CB 1.359 39.419 38.000 0.100 0.000 1.412 82 I HN 0.814 nan 8.210 nan 0.000 0.513 83 D N 5.176 125.558 120.400 -0.030 0.000 2.278 83 D HA 0.072 4.712 4.640 -0.001 0.000 0.228 83 D C 0.162 176.418 176.300 -0.074 0.000 1.020 83 D CA 1.419 55.392 54.000 -0.045 0.000 0.922 83 D CB 0.477 41.258 40.800 -0.032 0.000 1.051 83 D HN 0.378 nan 8.370 nan 0.000 0.452 84 K N -0.457 119.898 120.400 -0.074 0.000 2.385 84 K HA 0.595 4.915 4.320 -0.001 0.000 0.248 84 K C -1.017 175.510 176.600 -0.121 0.000 0.955 84 K CA -0.722 55.510 56.287 -0.091 0.000 0.816 84 K CB 2.653 35.110 32.500 -0.072 0.000 1.250 84 K HN 0.035 nan 8.250 nan 0.000 0.434 85 L N 1.278 122.406 121.223 -0.159 0.000 2.362 85 L HA 0.445 4.784 4.340 -0.001 0.000 0.275 85 L C -0.772 175.994 176.870 -0.173 0.000 0.998 85 L CA -1.035 53.672 54.840 -0.221 0.000 0.820 85 L CB 1.914 43.702 42.059 -0.452 0.000 1.270 85 L HN 0.685 nan 8.230 nan 0.000 0.415 86 c N 5.196 123.679 118.600 -0.196 0.000 2.285 86 c HA 0.729 5.299 4.570 -0.001 0.000 0.335 86 c C 0.131 174.041 174.090 -0.300 0.000 1.267 86 c CA -0.455 55.742 56.329 -0.220 0.000 1.762 86 c CB -0.085 42.272 42.510 -0.256 0.000 2.365 86 c HN 0.598 nan 8.230 nan 0.000 0.527 87 V N 4.895 124.683 119.914 -0.210 0.000 2.823 87 V HA 0.680 4.800 4.120 -0.001 0.000 0.312 87 V C -0.733 175.293 176.094 -0.114 0.000 1.072 87 V CA -0.894 61.323 62.300 -0.139 0.000 0.937 87 V CB 1.625 33.489 31.823 0.068 0.000 1.013 87 V HN 0.915 nan 8.190 nan 0.000 0.430 88 W N 3.751 125.094 121.300 0.072 0.000 2.311 88 W HA 0.307 4.965 4.660 -0.004 0.000 0.310 88 W C 0.615 177.201 176.519 0.112 0.000 1.274 88 W CA -0.021 57.368 57.345 0.074 0.000 1.215 88 W CB 1.176 30.662 29.460 0.043 0.000 1.227 88 W HN 1.029 nan 8.180 nan 0.000 0.523 89 N N 1.111 119.999 118.700 0.313 0.000 2.280 89 N HA -0.156 4.584 4.740 -0.001 0.000 0.192 89 N C 0.494 176.116 175.510 0.186 0.000 1.109 89 N CA 0.155 53.350 53.050 0.243 0.000 0.855 89 N CB -0.446 38.168 38.487 0.211 0.000 0.974 89 N HN 0.261 nan 8.380 nan 0.000 0.482 90 N N 0.363 119.177 118.700 0.190 0.000 2.313 90 N HA 0.014 4.754 4.740 -0.001 0.000 0.207 90 N C -0.561 175.000 175.510 0.084 0.000 1.141 90 N CA 0.111 53.230 53.050 0.115 0.000 0.830 90 N CB 0.216 38.756 38.487 0.089 0.000 1.008 90 N HN 0.019 nan 8.380 nan 0.000 0.481 91 K N -0.199 120.270 120.400 0.114 0.000 2.435 91 K HA 0.444 4.764 4.320 -0.001 0.000 0.251 91 K C -0.943 175.705 176.600 0.080 0.000 0.954 91 K CA -0.417 55.919 56.287 0.082 0.000 0.820 91 K CB 1.986 34.542 32.500 0.093 0.000 1.292 91 K HN -0.074 nan 8.250 nan 0.000 0.436 92 T N 2.902 117.483 114.554 0.046 0.000 2.840 92 T HA 0.404 4.754 4.350 -0.001 0.000 0.287 92 T C -2.375 172.330 174.700 0.009 0.000 0.991 92 T CA -1.335 60.779 62.100 0.023 0.000 0.964 92 T CB 1.513 70.387 68.868 0.009 0.000 0.954 92 T HN 0.254 nan 8.240 nan 0.000 0.438 93 P HA 0.149 nan 4.420 nan 0.000 0.270 93 P C 0.151 177.489 177.300 0.063 0.000 1.223 93 P CA -0.454 62.633 63.100 -0.022 0.000 0.785 93 P CB 0.377 32.041 31.700 -0.059 0.000 0.923 94 N N -0.289 118.464 118.700 0.089 0.000 2.353 94 N HA 0.070 4.809 4.740 -0.001 0.000 0.248 94 N C -0.012 175.698 175.510 0.333 0.000 1.240 94 N CA 0.317 53.518 53.050 0.252 0.000 0.862 94 N CB 0.191 38.893 38.487 0.359 0.000 1.086 94 N HN 0.308 nan 8.380 nan 0.000 0.453 95 S N 2.584 118.487 115.700 0.337 0.000 2.442 95 S HA 0.336 4.806 4.470 -0.001 0.000 0.297 95 S C -0.117 174.688 174.600 0.342 0.000 1.131 95 S CA -0.872 57.541 58.200 0.355 0.000 1.092 95 S CB 0.308 63.742 63.200 0.390 0.000 0.998 95 S HN 0.331 nan 8.310 nan 0.000 0.478 96 I N 4.935 125.637 120.570 0.219 0.000 2.517 96 I HA 0.169 4.339 4.170 -0.001 0.000 0.285 96 I C 1.226 177.353 176.117 0.015 0.000 1.106 96 I CA -0.185 61.141 61.300 0.043 0.000 1.402 96 I CB 0.960 38.973 38.000 0.020 0.000 1.399 96 I HN 0.871 nan 8.210 nan 0.000 0.535 97 A N 5.527 128.141 122.820 -0.343 0.000 1.973 97 A HA 0.680 5.000 4.320 -0.001 0.000 0.210 97 A C 0.875 178.269 177.584 -0.315 0.000 1.200 97 A CA 0.791 52.461 52.037 -0.611 0.000 0.707 97 A CB 0.248 18.377 19.000 -1.451 0.000 0.862 97 A HN 0.749 nan 8.150 nan 0.000 0.461 98 A N -1.171 121.491 122.820 -0.264 0.000 2.606 98 A HA 0.708 5.027 4.320 -0.001 0.000 0.293 98 A C -1.281 176.225 177.584 -0.130 0.000 1.082 98 A CA -0.273 51.667 52.037 -0.161 0.000 0.685 98 A CB 0.787 19.692 19.000 -0.158 0.000 1.284 98 A HN 0.684 nan 8.150 nan 0.000 0.408 99 I N 0.768 121.289 120.570 -0.081 0.000 2.769 99 I HA 0.703 4.872 4.170 -0.001 0.000 0.298 99 I C -0.407 175.683 176.117 -0.044 0.000 1.128 99 I CA -0.274 60.989 61.300 -0.062 0.000 1.031 99 I CB 2.297 40.282 38.000 -0.026 0.000 1.235 99 I HN 0.957 nan 8.210 nan 0.000 0.423 100 S N 6.639 122.313 115.700 -0.042 0.000 2.570 100 S HA 0.841 5.311 4.470 -0.001 0.000 0.286 100 S C -0.938 173.651 174.600 -0.018 0.000 1.099 100 S CA -0.845 57.337 58.200 -0.028 0.000 0.913 100 S CB 2.125 65.305 63.200 -0.034 0.000 1.085 100 S HN 0.616 nan 8.310 nan 0.000 0.480 101 M N 2.024 121.618 119.600 -0.009 0.000 2.378 101 M HA 0.502 4.982 4.480 -0.001 0.000 0.289 101 M C -1.044 175.253 176.300 -0.005 0.000 1.136 101 M CA -0.451 54.848 55.300 -0.002 0.000 0.917 101 M CB 2.801 35.405 32.600 0.008 0.000 1.669 101 M HN 0.921 nan 8.290 nan 0.000 0.461 102 K N 0.889 121.286 120.400 -0.005 0.000 2.395 102 K HA 0.769 5.089 4.320 -0.001 0.000 0.247 102 K C -1.307 175.291 176.600 -0.003 0.000 0.973 102 K CA -0.921 55.362 56.287 -0.006 0.000 0.828 102 K CB 2.235 34.729 32.500 -0.009 0.000 1.272 102 K HN 0.542 nan 8.250 nan 0.000 0.439 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 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