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 1eef_1_N 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 0.014 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.173 nan 4.420 nan 0.000 0.267 2 P C -0.240 177.068 177.300 0.012 0.000 1.200 2 P CA 0.288 63.397 63.100 0.016 0.000 0.772 2 P CB 0.551 32.268 31.700 0.029 0.000 0.855 3 Q N -0.148 119.656 119.800 0.006 0.000 2.281 3 Q HA 0.112 4.451 4.340 -0.000 0.000 0.215 3 Q C 0.510 176.510 176.000 -0.000 0.000 0.867 3 Q CA 0.344 56.148 55.803 0.003 0.000 0.940 3 Q CB 0.587 29.326 28.738 0.000 0.000 1.111 3 Q HN 0.701 nan 8.270 nan 0.000 0.513 4 T N -3.698 110.855 114.554 -0.001 0.000 2.864 4 T HA 0.384 4.734 4.350 -0.000 0.000 0.299 4 T C 0.581 175.277 174.700 -0.007 0.000 1.166 4 T CA -0.829 61.267 62.100 -0.007 0.000 1.007 4 T CB 1.189 70.051 68.868 -0.010 0.000 1.219 4 T HN 0.048 nan 8.240 nan 0.000 0.506 5 I N 0.579 121.139 120.570 -0.017 0.000 2.252 5 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 5 I C 2.240 178.342 176.117 -0.025 0.000 1.102 5 I CA 1.627 62.911 61.300 -0.027 0.000 1.385 5 I CB -0.267 37.708 38.000 -0.042 0.000 1.064 5 I HN 0.859 nan 8.210 nan 0.000 0.414 6 T N 0.683 115.222 114.554 -0.025 0.000 2.720 6 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 6 T C 1.600 176.295 174.700 -0.009 0.000 1.037 6 T CA 1.983 64.069 62.100 -0.023 0.000 1.144 6 T CB -0.244 68.609 68.868 -0.025 0.000 0.864 6 T HN 0.601 nan 8.240 nan 0.000 0.444 7 E N 1.051 121.249 120.200 -0.003 0.000 2.107 7 E HA -0.014 4.335 4.350 -0.000 0.000 0.191 7 E C 2.137 178.749 176.600 0.021 0.000 0.982 7 E CA 0.771 57.173 56.400 0.003 0.000 0.809 7 E CB -0.648 29.052 29.700 -0.000 0.000 0.756 7 E HN 0.483 nan 8.360 nan 0.000 0.459 8 L N 0.007 121.249 121.223 0.032 0.000 2.017 8 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 8 L C 2.440 179.390 176.870 0.134 0.000 1.073 8 L CA 1.702 56.590 54.840 0.081 0.000 0.745 8 L CB -0.581 41.516 42.059 0.064 0.000 0.894 8 L HN 0.476 nan 8.230 nan 0.000 0.432 9 c N -0.050 118.583 118.600 0.056 0.000 2.401 9 c HA -0.184 4.386 4.570 -0.000 0.000 0.276 9 c C 3.230 177.377 174.090 0.095 0.000 1.233 9 c CA 1.421 57.773 56.329 0.038 0.000 1.753 9 c CB -0.991 41.494 42.510 -0.042 0.000 2.029 9 c HN 0.815 nan 8.230 nan 0.000 0.478 10 S N 0.002 115.734 115.700 0.053 0.000 2.507 10 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 10 S C 1.288 175.901 174.600 0.023 0.000 0.988 10 S CA 1.209 59.430 58.200 0.036 0.000 0.944 10 S CB -0.687 62.519 63.200 0.009 0.000 0.762 10 S HN 0.785 nan 8.310 nan 0.000 0.526 11 E N -0.134 120.067 120.200 0.001 0.000 2.482 11 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 11 E C -0.663 175.735 176.600 -0.337 0.000 1.047 11 E CA 0.354 56.640 56.400 -0.190 0.000 0.869 11 E CB 0.046 29.548 29.700 -0.330 0.000 0.836 11 E HN 0.668 nan 8.360 nan 0.000 0.520 12 Y N 0.029 120.352 120.300 0.039 0.000 2.509 12 Y HA 0.381 4.931 4.550 -0.000 0.000 0.341 12 Y C 0.586 176.546 175.900 0.101 0.000 1.038 12 Y CA -1.120 57.038 58.100 0.097 0.000 1.089 12 Y CB 1.096 39.637 38.460 0.134 0.000 1.241 12 Y HN -0.293 nan 8.280 nan 0.000 0.468 13 R N 0.488 121.173 120.500 0.310 0.000 2.528 13 R HA 0.236 4.576 4.340 -0.000 0.000 0.271 13 R C -0.086 176.395 176.300 0.302 0.000 1.056 13 R CA -0.426 55.810 56.100 0.225 0.000 1.117 13 R CB 0.223 30.623 30.300 0.167 0.000 1.085 13 R HN 0.896 nan 8.270 nan 0.000 0.530 14 N N -1.449 117.385 118.700 0.224 0.000 2.800 14 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 14 N C -0.650 175.013 175.510 0.255 0.000 1.078 14 N CA 1.373 54.575 53.050 0.254 0.000 0.804 14 N CB -0.890 37.786 38.487 0.316 0.000 1.135 14 N HN 0.793 nan 8.380 nan 0.000 0.565 15 T N -2.378 112.263 114.554 0.146 0.000 2.948 15 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 15 T C -0.351 174.369 174.700 0.034 0.000 1.019 15 T CA -0.665 61.442 62.100 0.012 0.000 1.013 15 T CB 2.698 71.476 68.868 -0.150 0.000 1.117 15 T HN 0.259 nan 8.240 nan 0.000 0.533 16 Q N 0.555 120.367 119.800 0.019 0.000 2.468 16 Q HA 0.410 4.750 4.340 -0.000 0.000 0.263 16 Q C -1.970 174.044 176.000 0.024 0.000 0.979 16 Q CA -0.925 54.888 55.803 0.016 0.000 0.932 16 Q CB 1.665 30.432 28.738 0.049 0.000 1.462 16 Q HN 0.673 nan 8.270 nan 0.000 0.403 17 I N 3.562 124.098 120.570 -0.057 0.000 2.395 17 I HA 0.275 4.444 4.170 -0.000 0.000 0.289 17 I C -0.844 175.210 176.117 -0.104 0.000 1.023 17 I CA -0.249 61.023 61.300 -0.046 0.000 1.350 17 I CB 0.459 38.419 38.000 -0.067 0.000 1.409 17 I HN 0.660 nan 8.210 nan 0.000 0.507 18 Y N 3.631 123.879 120.300 -0.088 0.000 2.328 18 Y HA 0.249 4.798 4.550 -0.000 0.000 0.336 18 Y C 0.627 176.449 175.900 -0.131 0.000 0.960 18 Y CA -0.524 57.532 58.100 -0.073 0.000 1.134 18 Y CB 1.755 40.188 38.460 -0.044 0.000 1.166 18 Y HN 0.404 nan 8.280 nan 0.000 0.464 19 T N 5.602 120.151 114.554 -0.009 0.000 2.729 19 T HA 0.218 4.567 4.350 -0.000 0.000 0.296 19 T C 1.120 175.778 174.700 -0.070 0.000 0.928 19 T CA -0.140 61.930 62.100 -0.051 0.000 1.045 19 T CB 0.381 69.219 68.868 -0.051 0.000 0.902 19 T HN 0.468 nan 8.240 nan 0.000 0.500 20 I N 2.526 123.004 120.570 -0.154 0.000 2.681 20 I HA 0.106 4.276 4.170 -0.000 0.000 0.247 20 I C 1.391 177.408 176.117 -0.166 0.000 1.091 20 I CA 0.476 61.615 61.300 -0.269 0.000 1.442 20 I CB -1.149 36.501 38.000 -0.583 0.000 1.219 20 I HN 0.642 nan 8.210 nan 0.000 0.451 21 N N 2.538 121.167 118.700 -0.119 0.000 2.714 21 N HA -0.224 4.516 4.740 -0.000 0.000 0.253 21 N C -0.735 174.761 175.510 -0.025 0.000 1.024 21 N CA 0.914 53.932 53.050 -0.054 0.000 0.726 21 N CB -0.819 37.647 38.487 -0.036 0.000 0.908 21 N HN 0.594 nan 8.380 nan 0.000 0.542 22 D N -1.087 119.308 120.400 -0.008 0.000 2.694 22 D HA 0.272 4.912 4.640 -0.000 0.000 0.260 22 D C -1.011 175.408 176.300 0.200 0.000 1.250 22 D CA -0.561 53.489 54.000 0.084 0.000 0.763 22 D CB 0.712 41.576 40.800 0.107 0.000 1.311 22 D HN 0.355 nan 8.370 nan 0.000 0.420 23 K N 1.214 121.744 120.400 0.216 0.000 2.126 23 K HA 0.522 4.842 4.320 -0.000 0.000 0.257 23 K C 0.103 176.910 176.600 0.344 0.000 1.007 23 K CA -0.674 55.752 56.287 0.232 0.000 0.928 23 K CB 0.919 33.481 32.500 0.103 0.000 1.013 23 K HN 0.398 nan 8.250 nan 0.000 0.473 24 I N 2.806 123.519 120.570 0.239 0.000 2.648 24 I HA -0.128 4.042 4.170 -0.000 0.000 0.284 24 I C 1.278 177.435 176.117 0.068 0.000 1.153 24 I CA -0.242 61.017 61.300 -0.068 0.000 1.426 24 I CB 0.592 38.621 38.000 0.049 0.000 1.381 24 I HN 0.681 nan 8.210 nan 0.000 0.571 25 L N 6.123 127.303 121.223 -0.071 0.000 2.102 25 L HA 0.089 4.429 4.340 -0.000 0.000 0.202 25 L C 0.898 177.838 176.870 0.117 0.000 1.076 25 L CA 1.291 56.169 54.840 0.065 0.000 0.761 25 L CB -0.006 42.072 42.059 0.032 0.000 0.921 25 L HN 0.753 nan 8.230 nan 0.000 0.444 26 S N -1.966 113.701 115.700 -0.055 0.000 2.546 26 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 26 S C -1.220 173.193 174.600 -0.313 0.000 1.121 26 S CA -0.610 57.489 58.200 -0.168 0.000 0.887 26 S CB 1.295 64.422 63.200 -0.121 0.000 1.094 26 S HN 0.199 nan 8.310 nan 0.000 0.474 27 Y N 1.326 121.221 120.300 -0.675 0.000 2.376 27 Y HA 0.674 5.224 4.550 -0.000 0.000 0.340 27 Y C -0.912 174.782 175.900 -0.344 0.000 0.965 27 Y CA -0.178 57.588 58.100 -0.557 0.000 1.078 27 Y CB 2.104 40.050 38.460 -0.858 0.000 1.193 27 Y HN 0.847 nan 8.280 nan 0.000 0.452 28 T N 6.459 120.524 114.554 -0.815 0.000 2.848 28 T HA 0.331 4.681 4.350 -0.000 0.000 0.285 28 T C -1.525 172.731 174.700 -0.741 0.000 0.995 28 T CA -0.803 60.939 62.100 -0.596 0.000 0.970 28 T CB 1.414 70.090 68.868 -0.321 0.000 0.976 28 T HN 0.697 nan 8.240 nan 0.000 0.441 29 E N 1.624 121.536 120.200 -0.479 0.000 2.256 29 E HA 0.561 4.910 4.350 -0.000 0.000 0.268 29 E C -1.394 175.123 176.600 -0.137 0.000 0.877 29 E CA -0.572 55.649 56.400 -0.299 0.000 0.757 29 E CB 1.603 31.220 29.700 -0.139 0.000 1.183 29 E HN 0.541 nan 8.360 nan 0.000 0.418 30 S N 4.044 119.685 115.700 -0.099 0.000 2.521 30 S HA 0.403 4.873 4.470 -0.000 0.000 0.295 30 S C 0.115 174.694 174.600 -0.035 0.000 1.098 30 S CA -0.665 57.499 58.200 -0.060 0.000 0.999 30 S CB 0.962 64.124 63.200 -0.062 0.000 1.034 30 S HN 0.666 nan 8.310 nan 0.000 0.483 31 M N 3.512 123.099 119.600 -0.022 0.000 2.405 31 M HA 0.603 5.082 4.480 -0.000 0.000 0.292 31 M C 0.334 176.626 176.300 -0.013 0.000 1.111 31 M CA -0.594 54.698 55.300 -0.012 0.000 0.979 31 M CB 0.327 32.925 32.600 -0.005 0.000 1.426 31 M HN 0.486 nan 8.290 nan 0.000 0.509 32 A N 1.576 124.386 122.820 -0.018 0.000 2.462 32 A HA 0.596 4.916 4.320 -0.000 0.000 0.243 32 A C 0.843 178.419 177.584 -0.014 0.000 1.076 32 A CA 0.015 52.043 52.037 -0.016 0.000 0.773 32 A CB -0.191 18.797 19.000 -0.020 0.000 1.010 32 A HN 0.627 nan 8.150 nan 0.000 0.493 33 G N 0.855 109.649 108.800 -0.011 0.000 2.202 33 G HA2 0.344 4.304 3.960 -0.000 0.000 0.251 33 G HA3 0.344 4.304 3.960 -0.000 0.000 0.251 33 G C 0.538 175.432 174.900 -0.009 0.000 1.219 33 G CA 0.469 45.564 45.100 -0.009 0.000 0.943 33 G HN 1.021 nan 8.290 nan 0.000 0.465 34 K N 0.318 120.713 120.400 -0.008 0.000 3.512 34 K HA -0.145 4.175 4.320 -0.000 0.000 0.309 34 K C 0.770 177.365 176.600 -0.009 0.000 1.350 34 K CA 1.142 57.424 56.287 -0.007 0.000 0.960 34 K CB -0.562 31.933 32.500 -0.008 0.000 1.290 34 K HN 0.460 nan 8.250 nan 0.000 0.454 35 R N 0.927 121.419 120.500 -0.013 0.000 2.688 35 R HA 0.110 4.450 4.340 -0.000 0.000 0.396 35 R C -1.092 175.195 176.300 -0.021 0.000 1.081 35 R CA -0.193 55.896 56.100 -0.018 0.000 1.093 35 R CB 0.592 30.877 30.300 -0.025 0.000 1.338 35 R HN 0.164 nan 8.270 nan 0.000 0.613 36 E N 2.434 122.626 120.200 -0.014 0.000 1.865 36 E HA 0.189 4.539 4.350 -0.000 0.000 0.269 36 E C 0.620 177.211 176.600 -0.015 0.000 1.177 36 E CA 0.168 56.560 56.400 -0.014 0.000 0.932 36 E CB 0.317 30.013 29.700 -0.007 0.000 1.066 36 E HN 0.292 nan 8.360 nan 0.000 0.405 37 M N -1.237 118.345 119.600 -0.030 0.000 2.924 37 M HA 0.672 5.152 4.480 -0.000 0.000 0.271 37 M C -1.382 174.874 176.300 -0.072 0.000 1.280 37 M CA -1.216 54.064 55.300 -0.033 0.000 0.813 37 M CB 1.531 34.115 32.600 -0.027 0.000 1.658 37 M HN -0.036 nan 8.290 nan 0.000 0.467 38 V N 1.517 121.385 119.914 -0.076 0.000 2.656 38 V HA 0.657 4.777 4.120 -0.000 0.000 0.307 38 V C -0.959 175.050 176.094 -0.143 0.000 1.051 38 V CA -0.518 61.685 62.300 -0.162 0.000 0.893 38 V CB 2.255 34.017 31.823 -0.101 0.000 0.999 38 V HN 0.717 nan 8.190 nan 0.000 0.426 39 I N 5.754 126.182 120.570 -0.236 0.000 2.498 39 I HA 0.606 4.776 4.170 -0.000 0.000 0.290 39 I C -0.600 175.398 176.117 -0.199 0.000 1.032 39 I CA -0.618 60.587 61.300 -0.158 0.000 1.073 39 I CB 1.940 39.848 38.000 -0.154 0.000 1.251 39 I HN 0.585 nan 8.210 nan 0.000 0.426 40 I N 2.396 122.912 120.570 -0.091 0.000 2.689 40 I HA 0.839 5.009 4.170 -0.000 0.000 0.299 40 I C -0.468 175.556 176.117 -0.154 0.000 1.059 40 I CA -0.363 60.855 61.300 -0.136 0.000 1.055 40 I CB 2.422 40.371 38.000 -0.084 0.000 1.243 40 I HN 0.593 nan 8.210 nan 0.000 0.425 41 T N 0.988 115.363 114.554 -0.299 0.000 2.903 41 T HA 0.698 5.048 4.350 -0.000 0.000 0.299 41 T C -1.003 173.426 174.700 -0.451 0.000 1.093 41 T CA -0.493 61.465 62.100 -0.237 0.000 1.002 41 T CB 1.660 70.458 68.868 -0.116 0.000 1.127 41 T HN 0.474 nan 8.240 nan 0.000 0.488 42 F N 0.964 120.978 119.950 0.106 0.000 2.557 42 F HA 0.519 5.046 4.527 -0.000 0.000 0.336 42 F C 1.799 177.644 175.800 0.076 0.000 1.058 42 F CA -1.369 56.698 58.000 0.113 0.000 0.988 42 F CB 1.842 40.931 39.000 0.149 0.000 1.275 42 F HN 0.818 nan 8.300 nan 0.000 0.488 43 K N -1.123 119.431 120.400 0.256 0.000 2.360 43 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 43 K C 1.455 178.135 176.600 0.132 0.000 1.046 43 K CA 1.654 58.031 56.287 0.151 0.000 0.945 43 K CB -0.383 32.193 32.500 0.125 0.000 0.750 43 K HN 0.569 nan 8.250 nan 0.000 0.464 44 S N -0.404 115.398 115.700 0.170 0.000 2.453 44 S HA 0.094 4.564 4.470 -0.000 0.000 0.231 44 S C 1.704 176.361 174.600 0.095 0.000 1.005 44 S CA 0.535 58.809 58.200 0.124 0.000 0.949 44 S CB -0.287 62.997 63.200 0.139 0.000 0.774 44 S HN 0.690 nan 8.310 nan 0.000 0.510 45 G N 0.495 109.358 108.800 0.105 0.000 2.238 45 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.217 45 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.217 45 G C -0.208 174.707 174.900 0.024 0.000 0.996 45 G CA -0.082 45.048 45.100 0.049 0.000 0.632 45 G HN 0.544 nan 8.290 nan 0.000 0.503 46 E N 1.579 121.819 120.200 0.067 0.000 2.529 46 E HA 0.323 4.673 4.350 -0.000 0.000 0.259 46 E C -0.200 176.315 176.600 -0.142 0.000 0.966 46 E CA 1.053 57.418 56.400 -0.058 0.000 0.937 46 E CB 0.401 30.143 29.700 0.071 0.000 0.923 46 E HN 0.244 nan 8.360 nan 0.000 0.468 47 T N 3.467 117.740 114.554 -0.468 0.000 2.863 47 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 47 T C -0.800 173.438 174.700 -0.770 0.000 1.009 47 T CA -0.550 61.308 62.100 -0.403 0.000 0.989 47 T CB 0.512 69.240 68.868 -0.232 0.000 1.004 47 T HN 0.210 nan 8.240 nan 0.000 0.455 48 F N 1.105 121.051 119.950 -0.007 0.000 2.629 48 F HA 0.634 5.161 4.527 -0.000 0.000 0.316 48 F C -0.008 175.785 175.800 -0.012 0.000 1.081 48 F CA -1.071 56.925 58.000 -0.006 0.000 0.954 48 F CB 2.066 41.088 39.000 0.037 0.000 1.337 48 F HN 0.524 nan 8.300 nan 0.000 0.474 49 Q N -0.273 119.651 119.800 0.207 0.000 2.501 49 Q HA 0.815 5.155 4.340 -0.000 0.000 0.288 49 Q C -2.242 173.838 176.000 0.133 0.000 1.051 49 Q CA -1.127 54.742 55.803 0.111 0.000 0.788 49 Q CB 2.581 31.355 28.738 0.059 0.000 1.469 49 Q HN 0.418 nan 8.270 nan 0.000 0.416 50 V N 2.009 121.975 119.914 0.087 0.000 2.347 50 V HA 0.227 4.346 4.120 -0.000 0.000 0.280 50 V C -0.192 175.946 176.094 0.074 0.000 1.021 50 V CA -0.528 61.829 62.300 0.095 0.000 0.847 50 V CB 1.086 32.947 31.823 0.063 0.000 0.990 50 V HN 0.755 nan 8.190 nan 0.000 0.444 51 E N 2.603 122.868 120.200 0.108 0.000 2.422 51 E HA 0.176 4.526 4.350 -0.000 0.000 0.260 51 E C -0.341 176.307 176.600 0.080 0.000 1.108 51 E CA -0.371 56.088 56.400 0.099 0.000 0.943 51 E CB 0.950 30.737 29.700 0.145 0.000 0.961 51 E HN 0.445 nan 8.360 nan 0.000 0.443 52 V N 3.613 123.569 119.914 0.070 0.000 2.740 52 V HA 0.030 4.149 4.120 -0.000 0.000 0.303 52 V C -2.007 174.154 176.094 0.113 0.000 1.054 52 V CA -1.177 61.154 62.300 0.052 0.000 1.106 52 V CB 0.374 32.216 31.823 0.032 0.000 0.957 52 V HN 0.593 nan 8.190 nan 0.000 0.486 53 P HA 0.314 nan 4.420 nan 0.000 0.265 53 P C 0.160 177.581 177.300 0.202 0.000 1.193 53 P CA 0.612 63.763 63.100 0.085 0.000 0.765 53 P CB 0.608 32.303 31.700 -0.009 0.000 0.823 54 G N 0.407 109.454 108.800 0.411 0.000 2.827 54 G HA2 0.263 4.223 3.960 -0.000 0.000 0.296 54 G HA3 0.263 4.223 3.960 -0.000 0.000 0.296 54 G C 0.769 175.681 174.900 0.020 0.000 1.362 54 G CA -0.240 44.922 45.100 0.103 0.000 0.809 54 G HN 0.253 nan 8.290 nan 0.000 0.522 55 S N -0.370 115.298 115.700 -0.054 0.000 2.383 55 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 55 S C 2.310 176.837 174.600 -0.123 0.000 1.030 55 S CA 2.323 60.484 58.200 -0.065 0.000 1.002 55 S CB -0.219 62.943 63.200 -0.063 0.000 0.829 55 S HN 0.637 nan 8.310 nan 0.000 0.467 56 Q N 0.561 120.205 119.800 -0.261 0.000 2.488 56 Q HA -0.047 4.293 4.340 -0.000 0.000 0.211 56 Q C -0.475 175.322 176.000 -0.338 0.000 0.967 56 Q CA 0.902 56.506 55.803 -0.333 0.000 0.926 56 Q CB -0.760 27.708 28.738 -0.449 0.000 0.992 56 Q HN 0.689 nan 8.270 nan 0.000 0.506 57 H N 1.230 120.250 119.070 -0.084 0.000 2.473 57 H HA 0.454 5.010 4.556 -0.000 0.000 0.327 57 H C 0.367 175.679 175.328 -0.026 0.000 1.105 57 H CA -0.798 55.213 56.048 -0.062 0.000 1.280 57 H CB 1.253 30.983 29.762 -0.053 0.000 1.450 57 H HN 0.243 nan 8.280 nan 0.000 0.492 58 I N -1.000 119.643 120.570 0.123 0.000 2.970 58 I HA 0.200 4.370 4.170 -0.000 0.000 0.310 58 I C 0.394 176.552 176.117 0.069 0.000 1.010 58 I CA -0.815 60.531 61.300 0.077 0.000 1.228 58 I CB 1.043 39.085 38.000 0.070 0.000 1.433 58 I HN 0.461 nan 8.210 nan 0.000 0.573 59 D N 1.757 122.186 120.400 0.048 0.000 2.133 59 D HA -0.217 4.423 4.640 -0.000 0.000 0.192 59 D C 2.312 178.631 176.300 0.031 0.000 1.001 59 D CA 2.319 56.340 54.000 0.035 0.000 0.844 59 D CB -0.354 40.462 40.800 0.028 0.000 0.944 59 D HN 0.801 nan 8.370 nan 0.000 0.447 60 S N 0.013 115.737 115.700 0.039 0.000 2.469 60 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 60 S C 1.732 176.353 174.600 0.034 0.000 0.998 60 S CA 0.810 59.032 58.200 0.038 0.000 0.957 60 S CB -0.353 62.877 63.200 0.049 0.000 0.764 60 S HN 0.344 nan 8.310 nan 0.000 0.514 61 Q N 0.428 120.250 119.800 0.036 0.000 2.389 61 Q HA 0.106 4.446 4.340 -0.000 0.000 0.204 61 Q C 1.782 177.754 176.000 -0.047 0.000 0.944 61 Q CA 0.353 56.163 55.803 0.012 0.000 0.908 61 Q CB 0.002 28.761 28.738 0.035 0.000 1.002 61 Q HN 0.401 nan 8.270 nan 0.000 0.493 62 K N 1.439 121.817 120.400 -0.036 0.000 2.020 62 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 62 K C 1.784 178.360 176.600 -0.041 0.000 1.050 62 K CA 1.414 57.669 56.287 -0.052 0.000 0.929 62 K CB -0.220 32.267 32.500 -0.021 0.000 0.714 62 K HN 0.160 nan 8.250 nan 0.000 0.443 63 K N 0.277 120.667 120.400 -0.017 0.000 2.148 63 K HA -0.025 4.294 4.320 -0.000 0.000 0.204 63 K C 2.145 178.739 176.600 -0.009 0.000 1.050 63 K CA 0.983 57.265 56.287 -0.009 0.000 0.942 63 K CB -0.071 32.429 32.500 0.001 0.000 0.724 63 K HN 0.153 nan 8.250 nan 0.000 0.446 64 A N 1.218 124.033 122.820 -0.009 0.000 1.930 64 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 64 A C 2.018 179.595 177.584 -0.011 0.000 1.175 64 A CA 1.047 53.084 52.037 -0.000 0.000 0.627 64 A CB -0.430 18.579 19.000 0.015 0.000 0.815 64 A HN 0.156 nan 8.150 nan 0.000 0.443 65 I N -0.218 120.324 120.570 -0.047 0.000 2.226 65 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 65 I C 2.340 178.441 176.117 -0.027 0.000 1.100 65 I CA 1.210 62.471 61.300 -0.065 0.000 1.374 65 I CB -0.288 37.615 38.000 -0.162 0.000 1.057 65 I HN 0.268 nan 8.210 nan 0.000 0.413 66 E N 0.505 120.691 120.200 -0.023 0.000 2.106 66 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 66 E C 2.120 178.726 176.600 0.010 0.000 0.984 66 E CA 0.908 57.306 56.400 -0.004 0.000 0.806 66 E CB -0.389 29.308 29.700 -0.005 0.000 0.750 66 E HN 0.451 nan 8.360 nan 0.000 0.458 67 R N 0.228 120.733 120.500 0.008 0.000 2.066 67 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 67 R C 2.331 178.644 176.300 0.022 0.000 1.131 67 R CA 1.575 57.683 56.100 0.014 0.000 0.955 67 R CB -0.204 30.103 30.300 0.011 0.000 0.851 67 R HN 0.062 nan 8.270 nan 0.000 0.432 68 M N 1.343 120.957 119.600 0.024 0.000 2.108 68 M HA -0.159 4.320 4.480 -0.000 0.000 0.261 68 M C 1.702 178.035 176.300 0.056 0.000 1.066 68 M CA 1.867 57.189 55.300 0.036 0.000 1.107 68 M CB -0.062 32.561 32.600 0.038 0.000 1.356 68 M HN 0.032 nan 8.290 nan 0.000 0.406 69 K N -0.226 120.208 120.400 0.057 0.000 2.057 69 K HA -0.164 4.155 4.320 -0.000 0.000 0.207 69 K C 1.653 178.310 176.600 0.095 0.000 1.049 69 K CA 1.592 57.934 56.287 0.091 0.000 0.931 69 K CB -0.391 32.154 32.500 0.075 0.000 0.714 69 K HN 0.385 nan 8.250 nan 0.000 0.440 70 D N 0.119 120.553 120.400 0.055 0.000 2.123 70 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 70 D C 1.871 178.188 176.300 0.027 0.000 0.992 70 D CA 1.361 55.382 54.000 0.034 0.000 0.833 70 D CB -0.474 40.338 40.800 0.020 0.000 0.954 70 D HN 0.135 nan 8.370 nan 0.000 0.455 71 T N 1.115 115.690 114.554 0.035 0.000 2.746 71 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 71 T C 2.194 176.922 174.700 0.048 0.000 1.039 71 T CA 0.576 62.695 62.100 0.032 0.000 1.142 71 T CB -0.250 68.636 68.868 0.030 0.000 0.866 71 T HN 0.130 nan 8.240 nan 0.000 0.444 72 L N 0.439 121.712 121.223 0.084 0.000 2.093 72 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 72 L C 2.834 179.754 176.870 0.082 0.000 1.085 72 L CA 1.238 56.156 54.840 0.130 0.000 0.755 72 L CB -0.523 41.654 42.059 0.197 0.000 0.904 72 L HN 0.173 nan 8.230 nan 0.000 0.435 73 R N 0.539 121.027 120.500 -0.020 0.000 2.070 73 R HA -0.209 4.130 4.340 -0.000 0.000 0.233 73 R C 2.329 178.531 176.300 -0.164 0.000 1.137 73 R CA 1.757 57.654 56.100 -0.340 0.000 0.945 73 R CB -0.276 29.846 30.300 -0.297 0.000 0.845 73 R HN 0.180 nan 8.270 nan 0.000 0.430 74 I N 1.229 121.756 120.570 -0.072 0.000 2.315 74 I HA -0.220 3.949 4.170 -0.000 0.000 0.248 74 I C 2.104 178.203 176.117 -0.030 0.000 1.117 74 I CA 2.046 63.317 61.300 -0.048 0.000 1.404 74 I CB -0.359 37.622 38.000 -0.031 0.000 1.071 74 I HN 0.436 nan 8.210 nan 0.000 0.419 75 T N -1.873 112.685 114.554 0.006 0.000 2.746 75 T HA -0.276 4.073 4.350 -0.000 0.000 0.267 75 T C 2.008 176.720 174.700 0.020 0.000 1.039 75 T CA 1.685 63.800 62.100 0.024 0.000 1.142 75 T CB -1.159 67.747 68.868 0.064 0.000 0.866 75 T HN 0.461 nan 8.240 nan 0.000 0.444 76 Y N 2.414 122.677 120.300 -0.061 0.000 2.089 76 Y HA 0.059 4.609 4.550 -0.000 0.000 0.282 76 Y C 2.159 178.013 175.900 -0.077 0.000 1.139 76 Y CA 1.016 59.076 58.100 -0.067 0.000 1.123 76 Y CB -0.658 37.733 38.460 -0.115 0.000 0.980 76 Y HN 0.141 nan 8.280 nan 0.000 0.493 77 L N -0.170 120.922 121.223 -0.219 0.000 2.081 77 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 77 L C 2.202 178.927 176.870 -0.241 0.000 1.080 77 L CA 2.076 56.761 54.840 -0.257 0.000 0.754 77 L CB -1.069 40.929 42.059 -0.101 0.000 0.893 77 L HN 0.441 nan 8.230 nan 0.000 0.433 78 T N -4.470 109.983 114.554 -0.169 0.000 3.107 78 T HA 0.074 4.424 4.350 -0.000 0.000 0.249 78 T C 0.615 175.241 174.700 -0.124 0.000 1.096 78 T CA -0.182 61.846 62.100 -0.120 0.000 1.012 78 T CB -0.063 68.763 68.868 -0.069 0.000 0.977 78 T HN 0.383 nan 8.240 nan 0.000 0.527 79 E N 1.000 121.090 120.200 -0.184 0.000 2.440 79 E HA -0.148 4.202 4.350 -0.000 0.000 0.246 79 E C -0.783 175.786 176.600 -0.052 0.000 1.165 79 E CA 0.383 56.699 56.400 -0.140 0.000 0.726 79 E CB -2.233 27.387 29.700 -0.133 0.000 1.271 79 E HN 0.522 nan 8.360 nan 0.000 0.397 80 T N 1.000 115.537 114.554 -0.029 0.000 2.851 80 T HA 0.180 4.530 4.350 -0.000 0.000 0.298 80 T C 0.416 175.139 174.700 0.040 0.000 0.977 80 T CA -0.322 61.779 62.100 0.003 0.000 1.126 80 T CB 1.116 69.986 68.868 0.003 0.000 0.916 80 T HN 0.164 nan 8.240 nan 0.000 0.529 81 K N 3.701 124.123 120.400 0.036 0.000 2.368 81 K HA 0.270 4.590 4.320 -0.000 0.000 0.282 81 K C -0.447 176.182 176.600 0.048 0.000 1.035 81 K CA -0.212 56.107 56.287 0.053 0.000 0.973 81 K CB 0.238 32.756 32.500 0.030 0.000 0.957 81 K HN 0.516 nan 8.250 nan 0.000 0.474 82 I N 4.046 124.656 120.570 0.067 0.000 2.385 82 I HA 0.045 4.215 4.170 -0.000 0.000 0.294 82 I C 0.722 176.815 176.117 -0.041 0.000 0.988 82 I CA -0.402 60.913 61.300 0.025 0.000 1.265 82 I CB 1.593 39.629 38.000 0.060 0.000 1.388 82 I HN 0.870 nan 8.210 nan 0.000 0.480 83 D N 5.338 125.710 120.400 -0.046 0.000 2.278 83 D HA 0.080 4.720 4.640 -0.000 0.000 0.228 83 D C 0.196 176.442 176.300 -0.089 0.000 1.020 83 D CA 1.481 55.446 54.000 -0.058 0.000 0.922 83 D CB 0.519 41.295 40.800 -0.040 0.000 1.051 83 D HN 0.386 nan 8.370 nan 0.000 0.452 84 K N -0.514 119.834 120.400 -0.087 0.000 2.395 84 K HA 0.603 4.923 4.320 -0.000 0.000 0.247 84 K C -1.032 175.489 176.600 -0.131 0.000 0.973 84 K CA -0.795 55.431 56.287 -0.103 0.000 0.828 84 K CB 2.612 35.068 32.500 -0.073 0.000 1.272 84 K HN 0.051 nan 8.250 nan 0.000 0.439 85 L N 1.229 122.359 121.223 -0.156 0.000 2.409 85 L HA 0.401 4.741 4.340 -0.000 0.000 0.272 85 L C -0.870 175.920 176.870 -0.134 0.000 0.980 85 L CA -1.015 53.700 54.840 -0.209 0.000 0.826 85 L CB 1.988 43.778 42.059 -0.448 0.000 1.268 85 L HN 0.705 nan 8.230 nan 0.000 0.407 86 c N 5.415 123.920 118.600 -0.159 0.000 2.285 86 c HA 0.773 5.342 4.570 -0.000 0.000 0.335 86 c C 0.178 174.120 174.090 -0.246 0.000 1.267 86 c CA -0.361 55.863 56.329 -0.175 0.000 1.762 86 c CB -0.028 42.346 42.510 -0.228 0.000 2.365 86 c HN 0.610 nan 8.230 nan 0.000 0.527 87 V N 4.243 124.066 119.914 -0.151 0.000 3.040 87 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 87 V C -0.999 175.034 176.094 -0.102 0.000 1.115 87 V CA -0.895 61.334 62.300 -0.117 0.000 0.998 87 V CB 1.773 33.667 31.823 0.119 0.000 1.042 87 V HN 0.906 nan 8.190 nan 0.000 0.433 88 W N 3.496 124.850 121.300 0.090 0.000 2.332 88 W HA 0.360 5.020 4.660 -0.000 0.000 0.306 88 W C 0.430 177.011 176.519 0.104 0.000 1.149 88 W CA -0.297 57.097 57.345 0.081 0.000 1.271 88 W CB 1.386 30.874 29.460 0.047 0.000 1.243 88 W HN 0.994 nan 8.180 nan 0.000 0.459 89 N N 1.319 120.200 118.700 0.302 0.000 2.370 89 N HA -0.158 4.581 4.740 -0.000 0.000 0.198 89 N C 0.551 176.168 175.510 0.178 0.000 1.156 89 N CA 0.131 53.322 53.050 0.236 0.000 0.839 89 N CB -0.535 38.097 38.487 0.242 0.000 0.989 89 N HN 0.280 nan 8.380 nan 0.000 0.468 90 N N 0.306 119.119 118.700 0.188 0.000 2.370 90 N HA -0.013 4.726 4.740 -0.000 0.000 0.198 90 N C -0.449 175.108 175.510 0.078 0.000 1.156 90 N CA 0.191 53.309 53.050 0.115 0.000 0.839 90 N CB 0.269 38.814 38.487 0.098 0.000 0.989 90 N HN 0.019 nan 8.380 nan 0.000 0.468 91 K N -0.152 120.307 120.400 0.099 0.000 2.395 91 K HA 0.462 4.782 4.320 -0.000 0.000 0.247 91 K C -0.895 175.735 176.600 0.050 0.000 0.973 91 K CA -0.436 55.888 56.287 0.062 0.000 0.828 91 K CB 1.930 34.473 32.500 0.072 0.000 1.272 91 K HN -0.114 nan 8.250 nan 0.000 0.439 92 T N 2.788 117.354 114.554 0.019 0.000 2.890 92 T HA 0.398 4.748 4.350 -0.000 0.000 0.295 92 T C -2.434 172.255 174.700 -0.018 0.000 0.993 92 T CA -1.214 60.881 62.100 -0.008 0.000 0.979 92 T CB 1.753 70.613 68.868 -0.014 0.000 0.967 92 T HN 0.230 nan 8.240 nan 0.000 0.441 93 P HA 0.193 nan 4.420 nan 0.000 0.271 93 P C -0.006 177.284 177.300 -0.016 0.000 1.233 93 P CA -0.504 62.551 63.100 -0.075 0.000 0.789 93 P CB 0.418 32.063 31.700 -0.091 0.000 0.951 94 N N -0.431 118.236 118.700 -0.054 0.000 2.412 94 N HA 0.100 4.839 4.740 -0.000 0.000 0.254 94 N C -0.057 175.596 175.510 0.239 0.000 1.232 94 N CA 0.172 53.285 53.050 0.105 0.000 0.880 94 N CB 0.200 38.744 38.487 0.096 0.000 1.076 94 N HN 0.259 nan 8.380 nan 0.000 0.458 95 S N 2.638 118.509 115.700 0.285 0.000 2.452 95 S HA 0.279 4.749 4.470 -0.000 0.000 0.284 95 S C 0.015 174.831 174.600 0.362 0.000 1.171 95 S CA -0.829 57.578 58.200 0.343 0.000 1.064 95 S CB 0.093 63.525 63.200 0.387 0.000 0.967 95 S HN 0.321 nan 8.310 nan 0.000 0.484 96 I N 5.112 125.834 120.570 0.253 0.000 2.517 96 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 96 I C 1.205 177.366 176.117 0.074 0.000 1.106 96 I CA -0.213 61.145 61.300 0.097 0.000 1.402 96 I CB 0.822 38.852 38.000 0.051 0.000 1.399 96 I HN 0.842 nan 8.210 nan 0.000 0.535 97 A N 5.577 128.226 122.820 -0.284 0.000 1.942 97 A HA 0.678 4.998 4.320 -0.000 0.000 0.209 97 A C 0.904 178.314 177.584 -0.289 0.000 1.214 97 A CA 0.820 52.501 52.037 -0.593 0.000 0.686 97 A CB 0.239 18.366 19.000 -1.454 0.000 0.871 97 A HN 0.745 nan 8.150 nan 0.000 0.460 98 A N -1.192 121.483 122.820 -0.242 0.000 2.606 98 A HA 0.705 5.024 4.320 -0.000 0.000 0.293 98 A C -1.236 176.277 177.584 -0.119 0.000 1.082 98 A CA -0.269 51.681 52.037 -0.145 0.000 0.685 98 A CB 0.802 19.716 19.000 -0.143 0.000 1.284 98 A HN 0.692 nan 8.150 nan 0.000 0.408 99 I N 0.734 121.258 120.570 -0.077 0.000 2.769 99 I HA 0.711 4.880 4.170 -0.000 0.000 0.298 99 I C -0.478 175.609 176.117 -0.049 0.000 1.128 99 I CA -0.352 60.907 61.300 -0.068 0.000 1.031 99 I CB 2.328 40.305 38.000 -0.038 0.000 1.235 99 I HN 0.957 nan 8.210 nan 0.000 0.423 100 S N 6.939 122.609 115.700 -0.050 0.000 2.548 100 S HA 0.830 5.300 4.470 -0.000 0.000 0.286 100 S C -0.963 173.621 174.600 -0.028 0.000 1.098 100 S CA -0.802 57.377 58.200 -0.035 0.000 0.930 100 S CB 2.087 65.263 63.200 -0.039 0.000 1.070 100 S HN 0.640 nan 8.310 nan 0.000 0.480 101 M N 2.371 121.961 119.600 -0.017 0.000 2.371 101 M HA 0.507 4.986 4.480 -0.000 0.000 0.287 101 M C -1.054 175.241 176.300 -0.009 0.000 1.149 101 M CA -0.454 54.840 55.300 -0.009 0.000 0.929 101 M CB 2.813 35.414 32.600 0.001 0.000 1.683 101 M HN 0.952 nan 8.290 nan 0.000 0.470 102 K N 0.977 121.372 120.400 -0.009 0.000 2.482 102 K HA 0.697 5.017 4.320 -0.000 0.000 0.257 102 K C -1.455 175.141 176.600 -0.006 0.000 0.969 102 K CA -0.993 55.289 56.287 -0.008 0.000 0.842 102 K CB 2.064 34.558 32.500 -0.011 0.000 1.359 102 K HN 0.502 nan 8.250 nan 0.000 0.441 103 N N 0.000 118.696 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667