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 1ltt_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 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.014 19.000 0.022 0.000 0.831 2 P HA 0.349 nan 4.420 nan 0.000 0.267 2 P C -0.050 177.260 177.300 0.015 0.000 1.200 2 P CA 0.163 63.277 63.100 0.022 0.000 0.772 2 P CB 0.413 32.135 31.700 0.036 0.000 0.855 3 Q N -0.560 119.246 119.800 0.009 0.000 2.247 3 Q HA 0.170 4.510 4.340 0.000 0.000 0.211 3 Q C -0.133 175.868 176.000 0.002 0.000 0.861 3 Q CA 0.427 56.233 55.803 0.005 0.000 0.949 3 Q CB 0.744 29.484 28.738 0.003 0.000 1.115 3 Q HN 0.457 nan 8.270 nan 0.000 0.507 4 T N -0.802 113.753 114.554 0.001 0.000 2.868 4 T HA 0.254 4.604 4.350 0.000 0.000 0.306 4 T C 0.449 175.144 174.700 -0.008 0.000 1.224 4 T CA -0.616 61.481 62.100 -0.005 0.000 1.012 4 T CB 1.569 70.433 68.868 -0.007 0.000 1.221 4 T HN 0.075 nan 8.240 nan 0.000 0.499 5 I N 1.394 121.953 120.570 -0.019 0.000 2.286 5 I HA -0.171 3.999 4.170 0.000 0.000 0.248 5 I C 2.093 178.192 176.117 -0.029 0.000 1.115 5 I CA 1.658 62.940 61.300 -0.031 0.000 1.392 5 I CB 0.149 38.121 38.000 -0.046 0.000 1.065 5 I HN 0.724 nan 8.210 nan 0.000 0.418 6 T N 0.289 114.828 114.554 -0.025 0.000 2.867 6 T HA -0.135 4.215 4.350 0.000 0.000 0.268 6 T C 1.581 176.278 174.700 -0.005 0.000 1.057 6 T CA 1.284 63.371 62.100 -0.021 0.000 1.136 6 T CB -0.252 68.602 68.868 -0.023 0.000 0.874 6 T HN 0.504 nan 8.240 nan 0.000 0.466 7 E N 1.042 121.243 120.200 0.002 0.000 2.072 7 E HA -0.028 4.322 4.350 0.000 0.000 0.191 7 E C 2.214 178.835 176.600 0.035 0.000 0.985 7 E CA 0.693 57.100 56.400 0.012 0.000 0.801 7 E CB -0.327 29.380 29.700 0.011 0.000 0.750 7 E HN 0.337 nan 8.360 nan 0.000 0.452 8 L N 0.906 122.156 121.223 0.045 0.000 1.989 8 L HA -0.211 4.129 4.340 0.000 0.000 0.211 8 L C 2.624 179.591 176.870 0.161 0.000 1.071 8 L CA 1.464 56.364 54.840 0.101 0.000 0.749 8 L CB -0.340 41.757 42.059 0.064 0.000 0.890 8 L HN 0.268 nan 8.230 nan 0.000 0.431 9 c N -0.298 118.339 118.600 0.063 0.000 2.413 9 c HA -0.164 4.406 4.570 0.000 0.000 0.277 9 c C 3.300 177.458 174.090 0.113 0.000 1.265 9 c CA 1.356 57.707 56.329 0.037 0.000 1.752 9 c CB -1.024 41.456 42.510 -0.050 0.000 1.998 9 c HN 0.827 nan 8.230 nan 0.000 0.489 10 S N -0.183 115.559 115.700 0.070 0.000 2.515 10 S HA -0.053 4.417 4.470 0.000 0.000 0.231 10 S C 1.301 175.928 174.600 0.045 0.000 0.987 10 S CA 1.133 59.363 58.200 0.051 0.000 0.936 10 S CB -0.732 62.479 63.200 0.019 0.000 0.766 10 S HN 0.793 nan 8.310 nan 0.000 0.528 11 E N -0.140 120.086 120.200 0.044 0.000 2.511 11 E HA 0.110 4.460 4.350 0.000 0.000 0.196 11 E C -0.794 175.629 176.600 -0.295 0.000 1.066 11 E CA 0.239 56.560 56.400 -0.133 0.000 0.871 11 E CB 0.049 29.608 29.700 -0.235 0.000 0.863 11 E HN 0.666 nan 8.360 nan 0.000 0.520 12 Y N -0.201 120.132 120.300 0.055 0.000 2.524 12 Y HA 0.384 4.934 4.550 0.000 0.000 0.344 12 Y C 0.384 176.356 175.900 0.120 0.000 1.012 12 Y CA -1.175 56.996 58.100 0.118 0.000 1.068 12 Y CB 1.170 39.740 38.460 0.184 0.000 1.249 12 Y HN -0.285 nan 8.280 nan 0.000 0.468 13 R N 0.719 121.397 120.500 0.297 0.000 2.531 13 R HA 0.213 4.553 4.340 0.000 0.000 0.273 13 R C -0.200 176.289 176.300 0.314 0.000 1.070 13 R CA -0.300 55.935 56.100 0.225 0.000 1.112 13 R CB 0.103 30.499 30.300 0.161 0.000 1.049 13 R HN 0.855 nan 8.270 nan 0.000 0.508 14 N N -1.250 117.587 118.700 0.227 0.000 2.741 14 N HA -0.207 4.533 4.740 0.000 0.000 0.250 14 N C -0.745 174.930 175.510 0.275 0.000 1.115 14 N CA 1.442 54.640 53.050 0.247 0.000 0.724 14 N CB -1.126 37.525 38.487 0.273 0.000 1.090 14 N HN 0.781 nan 8.380 nan 0.000 0.558 15 T N -3.008 111.644 114.554 0.163 0.000 2.936 15 T HA 0.625 4.975 4.350 0.000 0.000 0.282 15 T C -0.300 174.412 174.700 0.021 0.000 1.003 15 T CA -0.766 61.339 62.100 0.008 0.000 1.005 15 T CB 2.847 71.645 68.868 -0.116 0.000 1.097 15 T HN 0.223 nan 8.240 nan 0.000 0.532 16 Q N 0.360 120.155 119.800 -0.007 0.000 2.403 16 Q HA 0.386 4.726 4.340 0.000 0.000 0.267 16 Q C -1.796 174.187 176.000 -0.028 0.000 0.991 16 Q CA -0.863 54.931 55.803 -0.015 0.000 0.906 16 Q CB 1.945 30.692 28.738 0.015 0.000 1.422 16 Q HN 0.668 nan 8.270 nan 0.000 0.400 17 I N 3.501 124.018 120.570 -0.089 0.000 2.474 17 I HA 0.219 4.389 4.170 0.000 0.000 0.287 17 I C -0.702 175.335 176.117 -0.133 0.000 1.048 17 I CA 0.029 61.282 61.300 -0.077 0.000 1.383 17 I CB 0.286 38.236 38.000 -0.084 0.000 1.412 17 I HN 0.633 nan 8.210 nan 0.000 0.531 18 Y N 3.460 123.690 120.300 -0.117 0.000 2.352 18 Y HA 0.254 4.804 4.550 0.000 0.000 0.339 18 Y C 0.664 176.487 175.900 -0.128 0.000 0.992 18 Y CA -0.526 57.517 58.100 -0.095 0.000 1.100 18 Y CB 1.799 40.199 38.460 -0.101 0.000 1.192 18 Y HN 0.390 nan 8.280 nan 0.000 0.458 19 T N 5.520 120.079 114.554 0.009 0.000 2.727 19 T HA 0.238 4.588 4.350 0.000 0.000 0.298 19 T C 1.127 175.798 174.700 -0.048 0.000 0.942 19 T CA -0.151 61.930 62.100 -0.032 0.000 0.997 19 T CB 0.242 69.086 68.868 -0.039 0.000 0.917 19 T HN 0.485 nan 8.240 nan 0.000 0.487 20 I N 2.780 123.275 120.570 -0.125 0.000 2.512 20 I HA 0.074 4.244 4.170 0.000 0.000 0.247 20 I C 1.424 177.451 176.117 -0.151 0.000 1.094 20 I CA 0.547 61.702 61.300 -0.241 0.000 1.427 20 I CB -1.011 36.677 38.000 -0.520 0.000 1.149 20 I HN 0.679 nan 8.210 nan 0.000 0.438 21 N N 2.366 121.008 118.700 -0.098 0.000 2.705 21 N HA -0.235 4.505 4.740 0.000 0.000 0.255 21 N C -0.734 174.769 175.510 -0.012 0.000 1.008 21 N CA 0.876 53.901 53.050 -0.041 0.000 0.742 21 N CB -0.679 37.791 38.487 -0.029 0.000 0.906 21 N HN 0.553 nan 8.380 nan 0.000 0.541 22 D N -1.488 118.919 120.400 0.012 0.000 2.710 22 D HA 0.369 5.009 4.640 0.000 0.000 0.276 22 D C -1.015 175.419 176.300 0.223 0.000 1.267 22 D CA -0.590 53.471 54.000 0.101 0.000 0.772 22 D CB 0.713 41.584 40.800 0.118 0.000 1.299 22 D HN 0.319 nan 8.370 nan 0.000 0.421 23 K N 0.471 121.006 120.400 0.225 0.000 2.090 23 K HA 0.606 4.926 4.320 0.000 0.000 0.250 23 K C -0.054 176.718 176.600 0.286 0.000 1.004 23 K CA -0.461 55.959 56.287 0.222 0.000 0.919 23 K CB 0.468 33.024 32.500 0.093 0.000 1.045 23 K HN 0.393 nan 8.250 nan 0.000 0.471 24 I N 2.819 123.481 120.570 0.153 0.000 2.533 24 I HA -0.060 4.110 4.170 0.000 0.000 0.284 24 I C 0.860 177.023 176.117 0.076 0.000 1.109 24 I CA -0.230 61.025 61.300 -0.075 0.000 1.412 24 I CB 0.601 38.638 38.000 0.061 0.000 1.396 24 I HN 0.635 nan 8.210 nan 0.000 0.543 25 L N 6.416 127.620 121.223 -0.031 0.000 2.127 25 L HA 0.046 4.387 4.340 0.000 0.000 0.203 25 L C 0.964 177.896 176.870 0.103 0.000 1.080 25 L CA 1.331 56.214 54.840 0.072 0.000 0.768 25 L CB -0.000 42.085 42.059 0.043 0.000 0.924 25 L HN 0.765 nan 8.230 nan 0.000 0.444 26 S N -2.286 113.393 115.700 -0.034 0.000 2.588 26 S HA 0.497 4.967 4.470 0.000 0.000 0.275 26 S C -1.264 173.198 174.600 -0.230 0.000 1.130 26 S CA -0.615 57.519 58.200 -0.110 0.000 0.855 26 S CB 1.536 64.684 63.200 -0.086 0.000 1.116 26 S HN 0.165 nan 8.310 nan 0.000 0.472 27 Y N 0.744 120.727 120.300 -0.528 0.000 2.373 27 Y HA 0.648 5.198 4.550 0.000 0.000 0.336 27 Y C -1.129 174.581 175.900 -0.316 0.000 0.979 27 Y CA -0.183 57.624 58.100 -0.487 0.000 1.080 27 Y CB 2.162 40.112 38.460 -0.850 0.000 1.190 27 Y HN 0.871 nan 8.280 nan 0.000 0.446 28 T N 6.297 120.455 114.554 -0.659 0.000 2.848 28 T HA 0.342 4.692 4.350 0.000 0.000 0.285 28 T C -1.488 172.853 174.700 -0.598 0.000 0.995 28 T CA -0.765 61.064 62.100 -0.453 0.000 0.970 28 T CB 1.476 70.182 68.868 -0.271 0.000 0.976 28 T HN 0.689 nan 8.240 nan 0.000 0.441 29 E N 1.558 121.529 120.200 -0.383 0.000 2.272 29 E HA 0.583 4.933 4.350 0.000 0.000 0.269 29 E C -1.336 175.183 176.600 -0.135 0.000 0.877 29 E CA -0.584 55.647 56.400 -0.281 0.000 0.755 29 E CB 1.640 31.250 29.700 -0.151 0.000 1.192 29 E HN 0.527 nan 8.360 nan 0.000 0.422 30 S N 3.706 119.344 115.700 -0.103 0.000 2.521 30 S HA 0.385 4.855 4.470 0.000 0.000 0.295 30 S C 0.151 174.728 174.600 -0.040 0.000 1.098 30 S CA -0.656 57.506 58.200 -0.063 0.000 0.999 30 S CB 0.954 64.116 63.200 -0.064 0.000 1.034 30 S HN 0.664 nan 8.310 nan 0.000 0.483 31 M N 3.508 123.092 119.600 -0.026 0.000 2.346 31 M HA 0.597 5.077 4.480 0.000 0.000 0.280 31 M C 0.401 176.692 176.300 -0.016 0.000 1.075 31 M CA -0.550 54.740 55.300 -0.016 0.000 0.989 31 M CB 0.268 32.863 32.600 -0.009 0.000 1.447 31 M HN 0.479 nan 8.290 nan 0.000 0.511 32 A N 1.632 124.440 122.820 -0.020 0.000 2.445 32 A HA 0.575 4.895 4.320 0.000 0.000 0.242 32 A C 0.806 178.381 177.584 -0.014 0.000 1.075 32 A CA 0.105 52.132 52.037 -0.016 0.000 0.777 32 A CB -0.226 18.763 19.000 -0.019 0.000 1.013 32 A HN 0.613 nan 8.150 nan 0.000 0.493 33 G N 0.515 109.309 108.800 -0.011 0.000 2.313 33 G HA2 0.384 4.344 3.960 0.000 0.000 0.250 33 G HA3 0.384 4.344 3.960 0.000 0.000 0.250 33 G C 0.523 175.418 174.900 -0.008 0.000 1.281 33 G CA 0.276 45.371 45.100 -0.008 0.000 0.917 33 G HN 0.976 nan 8.290 nan 0.000 0.501 34 K N 0.271 120.667 120.400 -0.006 0.000 3.500 34 K HA -0.151 4.169 4.320 0.000 0.000 0.313 34 K C 0.640 177.236 176.600 -0.006 0.000 1.338 34 K CA 1.039 57.323 56.287 -0.005 0.000 0.963 34 K CB -0.499 31.998 32.500 -0.005 0.000 1.267 34 K HN 0.439 nan 8.250 nan 0.000 0.448 35 R N 1.061 121.554 120.500 -0.011 0.000 2.734 35 R HA 0.123 4.463 4.340 0.000 0.000 0.395 35 R C -1.018 175.269 176.300 -0.022 0.000 1.096 35 R CA -0.135 55.955 56.100 -0.016 0.000 1.071 35 R CB 0.502 30.789 30.300 -0.022 0.000 1.348 35 R HN 0.184 nan 8.270 nan 0.000 0.600 36 E N 2.271 122.461 120.200 -0.017 0.000 1.893 36 E HA 0.230 4.580 4.350 0.000 0.000 0.269 36 E C 0.514 177.100 176.600 -0.024 0.000 1.129 36 E CA 0.084 56.472 56.400 -0.021 0.000 0.904 36 E CB 0.463 30.155 29.700 -0.014 0.000 1.077 36 E HN 0.268 nan 8.360 nan 0.000 0.407 37 M N -1.084 118.492 119.600 -0.040 0.000 2.683 37 M HA 0.656 5.136 4.480 0.000 0.000 0.274 37 M C -1.409 174.834 176.300 -0.094 0.000 1.272 37 M CA -1.234 54.038 55.300 -0.047 0.000 0.833 37 M CB 1.618 34.198 32.600 -0.033 0.000 1.708 37 M HN -0.030 nan 8.290 nan 0.000 0.463 38 V N 1.952 121.803 119.914 -0.104 0.000 2.555 38 V HA 0.624 4.744 4.120 0.000 0.000 0.302 38 V C -0.762 175.231 176.094 -0.167 0.000 1.038 38 V CA -0.519 61.655 62.300 -0.210 0.000 0.887 38 V CB 2.053 33.773 31.823 -0.171 0.000 0.991 38 V HN 0.728 nan 8.190 nan 0.000 0.434 39 I N 5.798 126.226 120.570 -0.236 0.000 2.436 39 I HA 0.548 4.718 4.170 0.000 0.000 0.289 39 I C -0.407 175.591 176.117 -0.197 0.000 1.010 39 I CA -0.426 60.779 61.300 -0.158 0.000 1.098 39 I CB 1.695 39.609 38.000 -0.144 0.000 1.266 39 I HN 0.577 nan 8.210 nan 0.000 0.434 40 I N 2.830 123.333 120.570 -0.112 0.000 2.693 40 I HA 0.822 4.992 4.170 0.000 0.000 0.303 40 I C -0.171 175.841 176.117 -0.175 0.000 1.025 40 I CA -0.350 60.859 61.300 -0.152 0.000 1.086 40 I CB 2.232 40.160 38.000 -0.119 0.000 1.268 40 I HN 0.542 nan 8.210 nan 0.000 0.440 41 T N 0.594 114.990 114.554 -0.264 0.000 2.906 41 T HA 0.712 5.062 4.350 0.000 0.000 0.295 41 T C -0.862 173.616 174.700 -0.370 0.000 1.075 41 T CA -0.551 61.416 62.100 -0.221 0.000 1.005 41 T CB 1.722 70.520 68.868 -0.117 0.000 1.136 41 T HN 0.469 nan 8.240 nan 0.000 0.498 42 F N 0.206 120.188 119.950 0.054 0.000 2.594 42 F HA 0.603 5.130 4.527 0.000 0.000 0.335 42 F C 1.350 177.180 175.800 0.049 0.000 1.058 42 F CA -1.335 56.712 58.000 0.078 0.000 0.981 42 F CB 1.627 40.694 39.000 0.111 0.000 1.289 42 F HN 0.466 nan 8.300 nan 0.000 0.490 43 K N -0.095 120.464 120.400 0.265 0.000 2.209 43 K HA -0.081 4.239 4.320 0.000 0.000 0.204 43 K C 1.679 178.353 176.600 0.123 0.000 1.048 43 K CA 1.342 57.717 56.287 0.146 0.000 0.940 43 K CB -0.599 31.974 32.500 0.121 0.000 0.729 43 K HN 0.530 nan 8.250 nan 0.000 0.451 44 S N -0.945 114.845 115.700 0.150 0.000 2.595 44 S HA 0.102 4.572 4.470 0.000 0.000 0.235 44 S C 1.547 176.197 174.600 0.083 0.000 0.974 44 S CA 0.542 58.805 58.200 0.105 0.000 0.942 44 S CB -0.328 62.933 63.200 0.102 0.000 0.766 44 S HN 0.436 nan 8.310 nan 0.000 0.536 45 G N 0.429 109.278 108.800 0.081 0.000 2.232 45 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 45 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 45 G C -0.240 174.651 174.900 -0.015 0.000 0.996 45 G CA -0.132 44.985 45.100 0.028 0.000 0.626 45 G HN 0.578 nan 8.290 nan 0.000 0.509 46 E N 1.016 121.214 120.200 -0.003 0.000 2.366 46 E HA 0.581 4.931 4.350 0.000 0.000 0.266 46 E C -0.116 176.310 176.600 -0.290 0.000 1.051 46 E CA 0.437 56.695 56.400 -0.236 0.000 0.884 46 E CB 1.060 30.560 29.700 -0.333 0.000 1.006 46 E HN 0.122 nan 8.360 nan 0.000 0.417 47 T N 2.616 116.811 114.554 -0.599 0.000 2.841 47 T HA 0.553 4.903 4.350 0.000 0.000 0.285 47 T C -1.118 173.168 174.700 -0.690 0.000 0.991 47 T CA -0.587 61.250 62.100 -0.439 0.000 0.966 47 T CB 0.282 69.002 68.868 -0.247 0.000 0.962 47 T HN 0.204 nan 8.240 nan 0.000 0.438 48 F N 1.635 121.572 119.950 -0.021 0.000 2.611 48 F HA 0.636 5.163 4.527 0.000 0.000 0.324 48 F C 0.146 175.934 175.800 -0.021 0.000 1.061 48 F CA -1.057 56.932 58.000 -0.018 0.000 0.954 48 F CB 1.980 40.986 39.000 0.010 0.000 1.301 48 F HN 0.479 nan 8.300 nan 0.000 0.482 49 Q N 0.030 119.945 119.800 0.193 0.000 2.423 49 Q HA 0.799 5.139 4.340 0.000 0.000 0.278 49 Q C -2.157 173.911 176.000 0.113 0.000 1.097 49 Q CA -1.070 54.791 55.803 0.097 0.000 0.809 49 Q CB 2.462 31.237 28.738 0.061 0.000 1.391 49 Q HN 0.428 nan 8.270 nan 0.000 0.428 50 V N 2.621 122.576 119.914 0.068 0.000 2.370 50 V HA 0.214 4.334 4.120 0.000 0.000 0.279 50 V C 0.022 176.157 176.094 0.067 0.000 1.029 50 V CA -0.420 61.926 62.300 0.077 0.000 0.870 50 V CB 0.917 32.766 31.823 0.043 0.000 0.984 50 V HN 0.888 nan 8.190 nan 0.000 0.451 51 E N 4.399 124.663 120.200 0.106 0.000 2.280 51 E HA 0.537 4.887 4.350 0.000 0.000 0.264 51 E C -0.699 175.949 176.600 0.080 0.000 1.064 51 E CA -0.852 55.606 56.400 0.097 0.000 0.900 51 E CB 1.453 31.230 29.700 0.129 0.000 1.123 51 E HN 0.301 nan 8.360 nan 0.000 0.418 52 V N 2.193 122.148 119.914 0.068 0.000 2.694 52 V HA 0.036 4.156 4.120 0.000 0.000 0.306 52 V C -1.999 174.154 176.094 0.098 0.000 1.054 52 V CA -0.979 61.350 62.300 0.050 0.000 1.161 52 V CB -0.049 31.795 31.823 0.034 0.000 0.916 52 V HN 0.698 nan 8.190 nan 0.000 0.490 53 P HA 0.191 nan 4.420 nan 0.000 0.259 53 P C 0.322 177.724 177.300 0.169 0.000 1.211 53 P CA 0.734 63.822 63.100 -0.020 0.000 0.810 53 P CB 0.347 31.991 31.700 -0.093 0.000 0.815 54 G N 1.309 110.351 108.800 0.403 0.000 3.175 54 G HA2 0.341 4.301 3.960 0.000 0.000 0.255 54 G HA3 0.341 4.301 3.960 0.000 0.000 0.255 54 G C 0.952 175.918 174.900 0.111 0.000 1.352 54 G CA -0.407 44.784 45.100 0.151 0.000 1.037 54 G HN 0.303 nan 8.290 nan 0.000 0.556 55 S N -0.167 115.529 115.700 -0.006 0.000 2.423 55 S HA -0.163 4.307 4.470 0.000 0.000 0.231 55 S C 1.863 176.401 174.600 -0.103 0.000 1.014 55 S CA 1.529 59.708 58.200 -0.034 0.000 0.965 55 S CB -0.196 62.982 63.200 -0.037 0.000 0.785 55 S HN 0.676 nan 8.310 nan 0.000 0.495 56 Q N 1.599 121.257 119.800 -0.237 0.000 2.557 56 Q HA -0.014 4.326 4.340 0.000 0.000 0.217 56 Q C -0.717 175.034 176.000 -0.415 0.000 0.978 56 Q CA 0.805 56.395 55.803 -0.356 0.000 0.950 56 Q CB -0.893 27.564 28.738 -0.468 0.000 0.991 56 Q HN 0.765 nan 8.270 nan 0.000 0.533 57 H N 0.651 119.677 119.070 -0.073 0.000 2.529 57 H HA 0.498 5.054 4.556 0.000 0.000 0.348 57 H C 0.004 175.320 175.328 -0.021 0.000 1.079 57 H CA -0.991 55.026 56.048 -0.052 0.000 1.198 57 H CB 1.566 31.304 29.762 -0.040 0.000 1.521 57 H HN 0.228 nan 8.280 nan 0.000 0.514 58 I N -0.985 119.657 120.570 0.120 0.000 2.713 58 I HA 0.255 4.425 4.170 0.000 0.000 0.300 58 I C 0.294 176.453 176.117 0.070 0.000 1.009 58 I CA -0.509 60.837 61.300 0.077 0.000 1.305 58 I CB 1.115 39.156 38.000 0.068 0.000 1.430 58 I HN 0.523 nan 8.210 nan 0.000 0.546 59 D N 1.850 122.279 120.400 0.048 0.000 2.149 59 D HA -0.217 4.423 4.640 0.000 0.000 0.194 59 D C 2.189 178.507 176.300 0.029 0.000 1.001 59 D CA 2.487 56.507 54.000 0.033 0.000 0.849 59 D CB -0.037 40.779 40.800 0.026 0.000 0.939 59 D HN 0.805 nan 8.370 nan 0.000 0.449 60 S N -0.211 115.512 115.700 0.038 0.000 2.442 60 S HA -0.193 4.277 4.470 0.000 0.000 0.236 60 S C 1.706 176.328 174.600 0.035 0.000 1.007 60 S CA 0.689 58.910 58.200 0.037 0.000 0.965 60 S CB -0.257 62.971 63.200 0.047 0.000 0.773 60 S HN 0.335 nan 8.310 nan 0.000 0.504 61 Q N 0.332 120.156 119.800 0.040 0.000 2.389 61 Q HA 0.120 4.460 4.340 0.000 0.000 0.204 61 Q C 1.684 177.662 176.000 -0.037 0.000 0.944 61 Q CA 0.493 56.311 55.803 0.026 0.000 0.908 61 Q CB -0.031 28.746 28.738 0.065 0.000 1.002 61 Q HN 0.340 nan 8.270 nan 0.000 0.493 62 K N 1.071 121.447 120.400 -0.039 0.000 2.057 62 K HA -0.109 4.211 4.320 0.000 0.000 0.207 62 K C 1.743 178.318 176.600 -0.042 0.000 1.049 62 K CA 1.275 57.525 56.287 -0.062 0.000 0.931 62 K CB 0.064 32.545 32.500 -0.032 0.000 0.714 62 K HN 0.018 nan 8.250 nan 0.000 0.440 63 K N -0.496 119.894 120.400 -0.018 0.000 2.031 63 K HA 0.037 4.357 4.320 0.000 0.000 0.205 63 K C 2.089 178.685 176.600 -0.006 0.000 1.049 63 K CA 1.019 57.301 56.287 -0.008 0.000 0.939 63 K CB -0.115 32.386 32.500 0.002 0.000 0.717 63 K HN 0.130 nan 8.250 nan 0.000 0.438 64 A N 1.617 124.437 122.820 -0.001 0.000 1.978 64 A HA -0.165 4.155 4.320 0.000 0.000 0.220 64 A C 2.037 179.621 177.584 -0.002 0.000 1.170 64 A CA 1.308 53.349 52.037 0.007 0.000 0.636 64 A CB -0.653 18.360 19.000 0.023 0.000 0.810 64 A HN 0.212 nan 8.150 nan 0.000 0.448 65 I N -0.453 120.099 120.570 -0.029 0.000 2.286 65 I HA -0.221 3.949 4.170 0.000 0.000 0.248 65 I C 2.397 178.504 176.117 -0.017 0.000 1.115 65 I CA 1.238 62.514 61.300 -0.040 0.000 1.392 65 I CB -0.353 37.575 38.000 -0.120 0.000 1.065 65 I HN 0.293 nan 8.210 nan 0.000 0.418 66 E N 0.579 120.770 120.200 -0.016 0.000 2.072 66 E HA -0.195 4.155 4.350 0.000 0.000 0.190 66 E C 2.145 178.752 176.600 0.012 0.000 0.982 66 E CA 0.835 57.234 56.400 -0.001 0.000 0.803 66 E CB -0.351 29.347 29.700 -0.003 0.000 0.755 66 E HN 0.425 nan 8.360 nan 0.000 0.453 67 R N 0.275 120.781 120.500 0.010 0.000 2.083 67 R HA -0.159 4.181 4.340 0.000 0.000 0.237 67 R C 2.340 178.653 176.300 0.022 0.000 1.137 67 R CA 1.844 57.953 56.100 0.015 0.000 0.951 67 R CB -0.219 30.088 30.300 0.012 0.000 0.851 67 R HN 0.064 nan 8.270 nan 0.000 0.434 68 M N 1.284 120.898 119.600 0.023 0.000 2.080 68 M HA -0.145 4.335 4.480 0.000 0.000 0.260 68 M C 1.680 178.009 176.300 0.050 0.000 1.068 68 M CA 1.858 57.177 55.300 0.032 0.000 1.109 68 M CB -0.059 32.559 32.600 0.030 0.000 1.342 68 M HN 0.030 nan 8.290 nan 0.000 0.405 69 K N -0.161 120.269 120.400 0.050 0.000 2.152 69 K HA -0.167 4.153 4.320 0.000 0.000 0.206 69 K C 1.546 178.203 176.600 0.095 0.000 1.048 69 K CA 1.477 57.811 56.287 0.079 0.000 0.933 69 K CB -0.378 32.154 32.500 0.054 0.000 0.721 69 K HN 0.424 nan 8.250 nan 0.000 0.447 70 D N 0.122 120.558 120.400 0.059 0.000 2.097 70 D HA -0.106 4.534 4.640 0.000 0.000 0.197 70 D C 1.897 178.222 176.300 0.041 0.000 0.984 70 D CA 1.312 55.339 54.000 0.045 0.000 0.826 70 D CB -0.529 40.287 40.800 0.027 0.000 0.973 70 D HN 0.090 nan 8.370 nan 0.000 0.460 71 T N 1.442 116.021 114.554 0.042 0.000 2.684 71 T HA -0.089 4.261 4.350 0.000 0.000 0.267 71 T C 2.170 176.906 174.700 0.060 0.000 1.036 71 T CA 0.638 62.762 62.100 0.039 0.000 1.148 71 T CB -0.300 68.589 68.868 0.034 0.000 0.863 71 T HN 0.121 nan 8.240 nan 0.000 0.436 72 L N 0.354 121.634 121.223 0.094 0.000 2.093 72 L HA -0.039 4.301 4.340 0.000 0.000 0.208 72 L C 2.855 179.803 176.870 0.131 0.000 1.085 72 L CA 1.218 56.144 54.840 0.144 0.000 0.755 72 L CB -0.487 41.682 42.059 0.185 0.000 0.904 72 L HN 0.197 nan 8.230 nan 0.000 0.435 73 R N 0.527 121.065 120.500 0.063 0.000 2.066 73 R HA -0.188 4.152 4.340 0.000 0.000 0.232 73 R C 2.280 178.511 176.300 -0.115 0.000 1.131 73 R CA 1.536 57.501 56.100 -0.224 0.000 0.955 73 R CB -0.201 29.990 30.300 -0.182 0.000 0.851 73 R HN 0.191 nan 8.270 nan 0.000 0.432 74 I N 1.073 121.620 120.570 -0.039 0.000 2.439 74 I HA -0.186 3.984 4.170 0.000 0.000 0.251 74 I C 2.054 178.158 176.117 -0.020 0.000 1.139 74 I CA 1.749 63.029 61.300 -0.033 0.000 1.438 74 I CB -0.055 37.934 38.000 -0.019 0.000 1.085 74 I HN 0.384 nan 8.210 nan 0.000 0.427 75 T N -2.339 112.224 114.554 0.015 0.000 2.985 75 T HA -0.210 4.140 4.350 0.000 0.000 0.266 75 T C 1.977 176.691 174.700 0.024 0.000 1.076 75 T CA 1.167 63.281 62.100 0.022 0.000 1.135 75 T CB -0.923 67.977 68.868 0.054 0.000 0.890 75 T HN 0.462 nan 8.240 nan 0.000 0.480 76 Y N 2.210 122.471 120.300 -0.066 0.000 2.145 76 Y HA 0.047 4.597 4.550 0.000 0.000 0.286 76 Y C 2.006 177.849 175.900 -0.095 0.000 1.145 76 Y CA 1.118 59.167 58.100 -0.084 0.000 1.148 76 Y CB -0.553 37.820 38.460 -0.145 0.000 0.981 76 Y HN 0.163 nan 8.280 nan 0.000 0.507 77 L N -0.328 120.739 121.223 -0.262 0.000 2.046 77 L HA -0.192 4.148 4.340 0.000 0.000 0.208 77 L C 2.395 179.111 176.870 -0.257 0.000 1.077 77 L CA 1.972 56.625 54.840 -0.311 0.000 0.747 77 L CB -0.986 40.995 42.059 -0.130 0.000 0.896 77 L HN 0.393 nan 8.230 nan 0.000 0.432 78 T N -3.949 110.507 114.554 -0.163 0.000 3.148 78 T HA 0.016 4.366 4.350 0.000 0.000 0.253 78 T C 0.615 175.243 174.700 -0.119 0.000 1.134 78 T CA -0.019 62.010 62.100 -0.117 0.000 1.051 78 T CB -0.242 68.586 68.868 -0.068 0.000 0.959 78 T HN 0.421 nan 8.240 nan 0.000 0.525 79 E N 0.844 120.946 120.200 -0.164 0.000 2.440 79 E HA -0.146 4.204 4.350 0.000 0.000 0.246 79 E C -0.782 175.795 176.600 -0.040 0.000 1.165 79 E CA 0.408 56.739 56.400 -0.115 0.000 0.726 79 E CB -2.351 27.279 29.700 -0.118 0.000 1.271 79 E HN 0.539 nan 8.360 nan 0.000 0.397 80 T N 1.238 115.780 114.554 -0.020 0.000 2.851 80 T HA 0.170 4.520 4.350 0.000 0.000 0.298 80 T C 0.489 175.215 174.700 0.043 0.000 0.977 80 T CA -0.316 61.788 62.100 0.007 0.000 1.126 80 T CB 0.860 69.732 68.868 0.007 0.000 0.916 80 T HN 0.069 nan 8.240 nan 0.000 0.529 81 K N 2.884 123.310 120.400 0.044 0.000 2.368 81 K HA 0.218 4.538 4.320 0.000 0.000 0.282 81 K C 0.022 176.661 176.600 0.066 0.000 1.035 81 K CA -0.498 55.829 56.287 0.066 0.000 0.973 81 K CB 0.431 32.955 32.500 0.040 0.000 0.957 81 K HN 0.370 nan 8.250 nan 0.000 0.474 82 I N 2.709 123.338 120.570 0.097 0.000 2.428 82 I HA -0.017 4.154 4.170 0.000 0.000 0.289 82 I C 1.176 177.290 176.117 -0.005 0.000 1.019 82 I CA 0.029 61.366 61.300 0.062 0.000 1.351 82 I CB 1.275 39.343 38.000 0.114 0.000 1.412 82 I HN 0.729 nan 8.210 nan 0.000 0.513 83 D N 5.235 125.622 120.400 -0.021 0.000 2.278 83 D HA 0.065 4.705 4.640 0.000 0.000 0.228 83 D C 0.164 176.424 176.300 -0.066 0.000 1.020 83 D CA 1.465 55.443 54.000 -0.038 0.000 0.922 83 D CB 0.608 41.392 40.800 -0.026 0.000 1.051 83 D HN 0.482 nan 8.370 nan 0.000 0.452 84 K N -0.372 119.988 120.400 -0.067 0.000 2.395 84 K HA 0.579 4.899 4.320 0.000 0.000 0.247 84 K C -1.038 175.495 176.600 -0.111 0.000 0.973 84 K CA -0.778 55.459 56.287 -0.083 0.000 0.828 84 K CB 2.662 35.124 32.500 -0.063 0.000 1.272 84 K HN 0.046 nan 8.250 nan 0.000 0.439 85 L N 0.987 122.126 121.223 -0.141 0.000 2.362 85 L HA 0.504 4.844 4.340 0.000 0.000 0.271 85 L C -0.871 175.905 176.870 -0.156 0.000 1.002 85 L CA -1.111 53.605 54.840 -0.207 0.000 0.818 85 L CB 2.034 43.833 42.059 -0.434 0.000 1.298 85 L HN 0.704 nan 8.230 nan 0.000 0.420 86 c N 4.491 122.974 118.600 -0.195 0.000 2.298 86 c HA 0.790 5.360 4.570 0.000 0.000 0.323 86 c C -0.052 173.852 174.090 -0.311 0.000 1.284 86 c CA -0.427 55.773 56.329 -0.215 0.000 1.577 86 c CB 0.219 42.582 42.510 -0.245 0.000 2.249 86 c HN 0.596 nan 8.230 nan 0.000 0.497 87 V N 4.021 123.799 119.914 -0.226 0.000 2.914 87 V HA 0.699 4.819 4.120 0.000 0.000 0.314 87 V C -0.786 175.211 176.094 -0.162 0.000 1.084 87 V CA -0.846 61.348 62.300 -0.176 0.000 0.963 87 V CB 1.710 33.547 31.823 0.023 0.000 1.025 87 V HN 0.910 nan 8.190 nan 0.000 0.432 88 W N 3.784 125.125 121.300 0.068 0.000 2.358 88 W HA 0.319 4.979 4.660 0.000 0.000 0.307 88 W C 0.603 177.184 176.519 0.103 0.000 1.203 88 W CA -0.178 57.209 57.345 0.070 0.000 1.279 88 W CB 1.078 30.562 29.460 0.040 0.000 1.264 88 W HN 1.028 nan 8.180 nan 0.000 0.474 89 N N 1.291 120.166 118.700 0.291 0.000 2.398 89 N HA -0.165 4.575 4.740 0.000 0.000 0.188 89 N C 0.520 176.141 175.510 0.185 0.000 1.122 89 N CA 0.205 53.397 53.050 0.237 0.000 0.866 89 N CB -0.461 38.157 38.487 0.217 0.000 0.970 89 N HN 0.239 nan 8.380 nan 0.000 0.462 90 N N -0.119 118.695 118.700 0.189 0.000 2.362 90 N HA 0.049 4.789 4.740 0.000 0.000 0.211 90 N C -0.571 174.998 175.510 0.099 0.000 1.170 90 N CA 0.117 53.240 53.050 0.122 0.000 0.828 90 N CB 0.123 38.670 38.487 0.100 0.000 1.034 90 N HN 0.181 nan 8.380 nan 0.000 0.475 91 K N -0.916 119.558 120.400 0.124 0.000 2.443 91 K HA 0.490 4.811 4.320 0.000 0.000 0.251 91 K C -1.246 175.400 176.600 0.078 0.000 0.972 91 K CA -0.528 55.812 56.287 0.089 0.000 0.833 91 K CB 2.025 34.590 32.500 0.108 0.000 1.317 91 K HN -0.136 nan 8.250 nan 0.000 0.441 92 T N 3.424 118.006 114.554 0.046 0.000 2.847 92 T HA 0.394 4.744 4.350 0.000 0.000 0.291 92 T C -2.436 172.270 174.700 0.011 0.000 0.998 92 T CA -1.301 60.814 62.100 0.025 0.000 0.967 92 T CB 1.200 70.076 68.868 0.013 0.000 0.954 92 T HN 0.441 nan 8.240 nan 0.000 0.441 93 P HA 0.186 nan 4.420 nan 0.000 0.272 93 P C -0.135 177.202 177.300 0.062 0.000 1.240 93 P CA -0.533 62.559 63.100 -0.013 0.000 0.791 93 P CB 0.630 32.289 31.700 -0.068 0.000 0.978 94 N N -0.392 118.360 118.700 0.087 0.000 2.395 94 N HA 0.073 4.813 4.740 0.000 0.000 0.246 94 N C 0.152 175.836 175.510 0.291 0.000 1.246 94 N CA 0.221 53.406 53.050 0.224 0.000 0.879 94 N CB 0.205 38.878 38.487 0.310 0.000 1.098 94 N HN 0.333 nan 8.380 nan 0.000 0.444 95 S N 2.150 118.030 115.700 0.300 0.000 2.442 95 S HA 0.345 4.815 4.470 0.000 0.000 0.297 95 S C -0.124 174.643 174.600 0.279 0.000 1.131 95 S CA -0.842 57.548 58.200 0.318 0.000 1.092 95 S CB 0.255 63.682 63.200 0.378 0.000 0.998 95 S HN 0.317 nan 8.310 nan 0.000 0.478 96 I N 4.774 125.444 120.570 0.168 0.000 2.533 96 I HA 0.206 4.376 4.170 0.000 0.000 0.284 96 I C 1.149 177.255 176.117 -0.018 0.000 1.109 96 I CA -0.189 61.113 61.300 0.003 0.000 1.412 96 I CB 1.090 39.087 38.000 -0.005 0.000 1.396 96 I HN 0.848 nan 8.210 nan 0.000 0.543 97 A N 5.361 127.977 122.820 -0.340 0.000 2.013 97 A HA 0.725 5.045 4.320 0.000 0.000 0.204 97 A C 0.791 178.185 177.584 -0.316 0.000 1.262 97 A CA 0.670 52.358 52.037 -0.581 0.000 0.800 97 A CB 0.321 18.482 19.000 -1.398 0.000 0.909 97 A HN 0.752 nan 8.150 nan 0.000 0.472 98 A N -0.990 121.677 122.820 -0.256 0.000 2.604 98 A HA 0.692 5.012 4.320 0.000 0.000 0.295 98 A C -1.314 176.192 177.584 -0.130 0.000 1.067 98 A CA -0.239 51.703 52.037 -0.160 0.000 0.683 98 A CB 0.759 19.665 19.000 -0.155 0.000 1.281 98 A HN 0.712 nan 8.150 nan 0.000 0.407 99 I N 0.389 120.910 120.570 -0.081 0.000 2.769 99 I HA 0.735 4.905 4.170 0.000 0.000 0.298 99 I C -0.643 175.448 176.117 -0.043 0.000 1.128 99 I CA -0.323 60.938 61.300 -0.064 0.000 1.031 99 I CB 2.180 40.160 38.000 -0.034 0.000 1.235 99 I HN 0.696 nan 8.210 nan 0.000 0.423 100 S N 7.654 123.330 115.700 -0.040 0.000 2.542 100 S HA 0.852 5.322 4.470 0.000 0.000 0.293 100 S C -0.904 173.686 174.600 -0.016 0.000 1.089 100 S CA -0.722 57.461 58.200 -0.028 0.000 0.961 100 S CB 1.352 64.531 63.200 -0.035 0.000 1.062 100 S HN 0.601 nan 8.310 nan 0.000 0.483 101 M N 2.661 122.256 119.600 -0.008 0.000 2.470 101 M HA 0.669 5.149 4.480 0.000 0.000 0.285 101 M C -1.578 174.720 176.300 -0.003 0.000 1.213 101 M CA -0.973 54.326 55.300 -0.001 0.000 0.901 101 M CB 1.971 34.577 32.600 0.010 0.000 1.718 101 M HN 0.614 nan 8.290 nan 0.000 0.469 102 K N 1.047 121.445 120.400 -0.003 0.000 2.512 102 K HA 0.774 5.094 4.320 0.000 0.000 0.263 102 K C -1.725 174.874 176.600 -0.002 0.000 0.966 102 K CA -0.735 55.550 56.287 -0.004 0.000 0.851 102 K CB 2.286 34.782 32.500 -0.007 0.000 1.395 102 K HN 0.971 nan 8.250 nan 0.000 0.440 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667