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 1ltr_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQSITELcS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MEKLYAGA 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 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 P HA 0.232 nan 4.420 nan 0.000 0.269 2 P C -0.272 177.026 177.300 -0.003 0.000 1.215 2 P CA 0.165 63.264 63.100 -0.001 0.000 0.780 2 P CB 0.706 32.410 31.700 0.008 0.000 0.898 3 Q N -0.453 119.343 119.800 -0.008 0.000 2.247 3 Q HA 0.212 4.552 4.340 0.000 0.000 0.211 3 Q C 0.502 176.493 176.000 -0.015 0.000 0.861 3 Q CA -0.030 55.767 55.803 -0.010 0.000 0.949 3 Q CB 0.709 29.442 28.738 -0.009 0.000 1.115 3 Q HN 0.460 nan 8.270 nan 0.000 0.507 4 S N -0.466 115.223 115.700 -0.018 0.000 2.588 4 S HA 0.359 4.829 4.470 0.000 0.000 0.275 4 S C 0.185 174.766 174.600 -0.032 0.000 1.130 4 S CA -0.732 57.452 58.200 -0.026 0.000 0.855 4 S CB 1.471 64.654 63.200 -0.027 0.000 1.116 4 S HN 0.312 nan 8.310 nan 0.000 0.472 5 I N 2.521 123.063 120.570 -0.047 0.000 2.439 5 I HA -0.070 4.100 4.170 0.000 0.000 0.251 5 I C 1.716 177.792 176.117 -0.069 0.000 1.139 5 I CA 1.591 62.852 61.300 -0.065 0.000 1.438 5 I CB -0.204 37.746 38.000 -0.084 0.000 1.085 5 I HN 0.789 nan 8.210 nan 0.000 0.427 6 T N 0.134 114.652 114.554 -0.060 0.000 2.737 6 T HA -0.229 4.121 4.350 0.000 0.000 0.265 6 T C 1.701 176.377 174.700 -0.040 0.000 1.038 6 T CA 1.658 63.722 62.100 -0.059 0.000 1.144 6 T CB -0.246 68.591 68.868 -0.051 0.000 0.866 6 T HN 0.469 nan 8.240 nan 0.000 0.434 7 E N 0.684 120.867 120.200 -0.029 0.000 2.110 7 E HA -0.113 4.237 4.350 0.000 0.000 0.193 7 E C 2.160 178.757 176.600 -0.004 0.000 0.988 7 E CA 0.744 57.133 56.400 -0.018 0.000 0.804 7 E CB -0.202 29.489 29.700 -0.016 0.000 0.745 7 E HN 0.441 nan 8.360 nan 0.000 0.458 8 L N -0.028 121.197 121.223 0.004 0.000 2.072 8 L HA -0.132 4.208 4.340 0.000 0.000 0.205 8 L C 2.484 179.421 176.870 0.111 0.000 1.079 8 L CA 1.202 56.075 54.840 0.054 0.000 0.752 8 L CB -0.305 41.772 42.059 0.030 0.000 0.906 8 L HN 0.308 nan 8.230 nan 0.000 0.436 9 c N -0.553 118.058 118.600 0.017 0.000 2.422 9 c HA -0.111 4.459 4.570 0.000 0.000 0.279 9 c C 2.973 177.098 174.090 0.058 0.000 1.305 9 c CA 1.307 57.636 56.329 -0.001 0.000 1.757 9 c CB -0.866 41.579 42.510 -0.108 0.000 1.962 9 c HN 0.651 nan 8.230 nan 0.000 0.499 10 S N 0.327 116.039 115.700 0.020 0.000 2.469 10 S HA -0.140 4.330 4.470 0.000 0.000 0.238 10 S C 1.462 176.049 174.600 -0.023 0.000 0.998 10 S CA 1.106 59.307 58.200 0.003 0.000 0.957 10 S CB -0.368 62.824 63.200 -0.014 0.000 0.764 10 S HN 0.733 nan 8.310 nan 0.000 0.514 11 E N -0.619 119.553 120.200 -0.046 0.000 2.435 11 E HA 0.043 4.393 4.350 0.000 0.000 0.195 11 E C -0.574 175.745 176.600 -0.469 0.000 1.029 11 E CA 0.390 56.640 56.400 -0.250 0.000 0.865 11 E CB 0.188 29.690 29.700 -0.330 0.000 0.833 11 E HN 0.522 nan 8.360 nan 0.000 0.510 12 Y N -0.319 119.933 120.300 -0.081 0.000 2.528 12 Y HA 0.277 4.827 4.550 0.000 0.000 0.335 12 Y C 0.508 176.408 175.900 -0.001 0.000 1.093 12 Y CA -1.107 56.962 58.100 -0.051 0.000 1.134 12 Y CB 0.906 39.413 38.460 0.079 0.000 1.253 12 Y HN -0.047 nan 8.280 nan 0.000 0.478 13 H N 0.952 120.195 119.070 0.289 0.000 2.481 13 H HA 0.235 4.791 4.556 0.000 0.000 0.339 13 H C 0.116 175.611 175.328 0.278 0.000 1.131 13 H CA -0.793 55.376 56.048 0.202 0.000 1.301 13 H CB 0.798 30.645 29.762 0.141 0.000 1.476 13 H HN 0.714 nan 8.280 nan 0.000 0.529 14 N N -1.073 117.827 118.700 0.333 0.000 2.800 14 N HA -0.186 4.554 4.740 0.000 0.000 0.250 14 N C -0.414 175.268 175.510 0.285 0.000 1.078 14 N CA 1.027 54.248 53.050 0.286 0.000 0.804 14 N CB -0.971 37.694 38.487 0.295 0.000 1.135 14 N HN 0.725 nan 8.380 nan 0.000 0.565 15 T N -2.872 111.780 114.554 0.163 0.000 2.944 15 T HA 0.625 4.975 4.350 0.000 0.000 0.284 15 T C -0.413 174.226 174.700 -0.101 0.000 1.010 15 T CA -0.632 61.426 62.100 -0.070 0.000 1.025 15 T CB 2.747 71.485 68.868 -0.216 0.000 1.079 15 T HN 0.024 nan 8.240 nan 0.000 0.516 16 Q N 0.763 120.423 119.800 -0.232 0.000 2.352 16 Q HA 0.328 4.668 4.340 0.000 0.000 0.270 16 Q C -1.604 174.091 176.000 -0.509 0.000 1.006 16 Q CA -0.602 54.986 55.803 -0.357 0.000 0.880 16 Q CB 2.385 30.851 28.738 -0.453 0.000 1.392 16 Q HN 0.699 nan 8.270 nan 0.000 0.401 17 I N 3.183 123.497 120.570 -0.428 0.000 2.371 17 I HA 0.230 4.400 4.170 0.000 0.000 0.290 17 I C -0.596 175.289 176.117 -0.387 0.000 1.028 17 I CA -0.199 60.899 61.300 -0.338 0.000 1.345 17 I CB 0.180 38.066 38.000 -0.189 0.000 1.407 17 I HN 0.461 nan 8.210 nan 0.000 0.501 18 Y N 3.659 123.898 120.300 -0.101 0.000 2.328 18 Y HA 0.254 4.804 4.550 0.000 0.000 0.336 18 Y C 0.659 176.479 175.900 -0.133 0.000 0.960 18 Y CA -1.047 57.006 58.100 -0.079 0.000 1.134 18 Y CB 1.664 40.111 38.460 -0.023 0.000 1.166 18 Y HN 0.379 nan 8.280 nan 0.000 0.464 19 T N 5.770 120.369 114.554 0.075 0.000 2.855 19 T HA 0.157 4.508 4.350 0.000 0.000 0.290 19 T C 1.530 176.189 174.700 -0.068 0.000 0.941 19 T CA -0.081 62.007 62.100 -0.020 0.000 1.030 19 T CB -0.025 68.837 68.868 -0.010 0.000 0.935 19 T HN 0.422 nan 8.240 nan 0.000 0.564 20 I N 2.477 122.949 120.570 -0.164 0.000 2.235 20 I HA -0.023 4.147 4.170 0.000 0.000 0.241 20 I C 1.603 177.613 176.117 -0.178 0.000 1.085 20 I CA 0.617 61.739 61.300 -0.297 0.000 1.378 20 I CB -1.365 36.286 38.000 -0.580 0.000 1.076 20 I HN 0.626 nan 8.210 nan 0.000 0.415 21 N N 2.220 120.848 118.700 -0.120 0.000 2.699 21 N HA -0.246 4.494 4.740 0.000 0.000 0.256 21 N C -0.655 174.841 175.510 -0.023 0.000 0.993 21 N CA 0.986 54.001 53.050 -0.059 0.000 0.759 21 N CB -0.719 37.742 38.487 -0.043 0.000 0.906 21 N HN 0.620 nan 8.380 nan 0.000 0.541 22 D N -1.331 119.072 120.400 0.004 0.000 2.694 22 D HA 0.292 4.932 4.640 0.000 0.000 0.260 22 D C -1.200 175.229 176.300 0.215 0.000 1.250 22 D CA -0.664 53.395 54.000 0.099 0.000 0.763 22 D CB 0.754 41.632 40.800 0.130 0.000 1.311 22 D HN 0.291 nan 8.370 nan 0.000 0.420 23 K N 1.106 121.638 120.400 0.220 0.000 2.098 23 K HA 0.540 4.860 4.320 0.000 0.000 0.257 23 K C 0.192 176.966 176.600 0.289 0.000 0.999 23 K CA -0.791 55.631 56.287 0.225 0.000 0.924 23 K CB 1.043 33.602 32.500 0.099 0.000 1.028 23 K HN 0.387 nan 8.250 nan 0.000 0.466 24 I N 2.612 123.285 120.570 0.173 0.000 2.598 24 I HA -0.137 4.033 4.170 0.000 0.000 0.284 24 I C 1.364 177.504 176.117 0.039 0.000 1.140 24 I CA -0.182 61.050 61.300 -0.114 0.000 1.420 24 I CB 0.402 38.417 38.000 0.025 0.000 1.387 24 I HN 0.632 nan 8.210 nan 0.000 0.553 25 L N 6.344 127.507 121.223 -0.100 0.000 2.068 25 L HA 0.036 4.376 4.340 0.000 0.000 0.204 25 L C 0.989 177.920 176.870 0.102 0.000 1.076 25 L CA 1.342 56.206 54.840 0.040 0.000 0.753 25 L CB 0.026 42.091 42.059 0.009 0.000 0.910 25 L HN 0.768 nan 8.230 nan 0.000 0.439 26 S N -2.048 113.618 115.700 -0.057 0.000 2.549 26 S HA 0.446 4.916 4.470 0.000 0.000 0.280 26 S C -1.229 173.190 174.600 -0.303 0.000 1.109 26 S CA -0.598 57.518 58.200 -0.140 0.000 0.905 26 S CB 1.306 64.443 63.200 -0.105 0.000 1.081 26 S HN 0.177 nan 8.310 nan 0.000 0.477 27 Y N 1.587 121.469 120.300 -0.696 0.000 2.331 27 Y HA 0.631 5.181 4.550 0.000 0.000 0.334 27 Y C -0.883 174.799 175.900 -0.364 0.000 0.960 27 Y CA -0.147 57.582 58.100 -0.618 0.000 1.130 27 Y CB 1.922 39.768 38.460 -1.023 0.000 1.164 27 Y HN 0.845 nan 8.280 nan 0.000 0.458 28 T N 6.590 120.717 114.554 -0.712 0.000 2.824 28 T HA 0.323 4.673 4.350 0.000 0.000 0.282 28 T C -1.432 172.861 174.700 -0.679 0.000 0.993 28 T CA -0.786 61.003 62.100 -0.517 0.000 0.967 28 T CB 1.367 70.065 68.868 -0.284 0.000 0.960 28 T HN 0.696 nan 8.240 nan 0.000 0.441 29 E N 1.782 121.704 120.200 -0.464 0.000 2.256 29 E HA 0.563 4.913 4.350 0.000 0.000 0.268 29 E C -1.384 175.131 176.600 -0.143 0.000 0.877 29 E CA -0.573 55.633 56.400 -0.323 0.000 0.757 29 E CB 1.656 31.231 29.700 -0.207 0.000 1.183 29 E HN 0.525 nan 8.360 nan 0.000 0.418 30 S N 3.764 119.403 115.700 -0.103 0.000 2.526 30 S HA 0.434 4.904 4.470 0.000 0.000 0.293 30 S C 0.127 174.708 174.600 -0.032 0.000 1.092 30 S CA -0.632 57.533 58.200 -0.059 0.000 0.980 30 S CB 0.993 64.159 63.200 -0.057 0.000 1.048 30 S HN 0.672 nan 8.310 nan 0.000 0.483 31 M N 3.327 122.915 119.600 -0.019 0.000 2.347 31 M HA 0.608 5.088 4.480 0.000 0.000 0.324 31 M C 0.340 176.635 176.300 -0.007 0.000 1.028 31 M CA -0.534 54.762 55.300 -0.008 0.000 0.988 31 M CB 0.366 32.966 32.600 -0.000 0.000 1.528 31 M HN 0.472 nan 8.290 nan 0.000 0.550 32 A N 1.878 124.691 122.820 -0.012 0.000 2.511 32 A HA 0.559 4.879 4.320 0.000 0.000 0.242 32 A C 0.898 178.478 177.584 -0.007 0.000 1.069 32 A CA 0.170 52.201 52.037 -0.010 0.000 0.763 32 A CB -0.376 18.616 19.000 -0.014 0.000 1.001 32 A HN 0.633 nan 8.150 nan 0.000 0.498 33 G N 1.454 110.252 108.800 -0.005 0.000 2.178 33 G HA2 0.324 4.284 3.960 0.000 0.000 0.244 33 G HA3 0.324 4.284 3.960 0.000 0.000 0.244 33 G C 0.641 175.539 174.900 -0.003 0.000 1.213 33 G CA 0.340 45.438 45.100 -0.002 0.000 0.912 33 G HN 0.954 nan 8.290 nan 0.000 0.474 34 K N 0.393 120.793 120.400 -0.000 0.000 3.547 34 K HA -0.149 4.171 4.320 0.000 0.000 0.309 34 K C 0.913 177.513 176.600 0.000 0.000 1.324 34 K CA 1.324 57.611 56.287 0.001 0.000 0.988 34 K CB -0.763 31.736 32.500 -0.001 0.000 1.261 34 K HN 0.601 nan 8.250 nan 0.000 0.444 35 R N 0.908 121.406 120.500 -0.003 0.000 2.698 35 R HA 0.131 4.471 4.340 0.000 0.000 0.422 35 R C -0.705 175.589 176.300 -0.011 0.000 1.073 35 R CA -0.219 55.877 56.100 -0.007 0.000 1.054 35 R CB 0.436 30.728 30.300 -0.014 0.000 1.373 35 R HN 0.142 nan 8.270 nan 0.000 0.593 36 E N 2.360 122.558 120.200 -0.004 0.000 1.791 36 E HA 0.127 4.477 4.350 0.000 0.000 0.263 36 E C 0.647 177.243 176.600 -0.006 0.000 1.213 36 E CA 0.214 56.611 56.400 -0.006 0.000 0.991 36 E CB 0.173 29.874 29.700 0.002 0.000 1.068 36 E HN 0.287 nan 8.360 nan 0.000 0.417 37 M N -1.258 118.328 119.600 -0.023 0.000 2.843 37 M HA 0.708 5.188 4.480 0.000 0.000 0.273 37 M C -1.261 174.996 176.300 -0.072 0.000 1.286 37 M CA -1.253 54.032 55.300 -0.026 0.000 0.807 37 M CB 1.607 34.199 32.600 -0.014 0.000 1.684 37 M HN -0.058 nan 8.290 nan 0.000 0.458 38 V N 1.526 121.393 119.914 -0.077 0.000 2.709 38 V HA 0.633 4.753 4.120 0.000 0.000 0.308 38 V C -0.981 175.033 176.094 -0.134 0.000 1.062 38 V CA -0.492 61.702 62.300 -0.176 0.000 0.901 38 V CB 2.195 33.941 31.823 -0.129 0.000 1.003 38 V HN 0.724 nan 8.190 nan 0.000 0.425 39 I N 5.871 126.311 120.570 -0.217 0.000 2.498 39 I HA 0.607 4.777 4.170 0.000 0.000 0.290 39 I C -0.585 175.435 176.117 -0.162 0.000 1.032 39 I CA -0.597 60.627 61.300 -0.125 0.000 1.073 39 I CB 1.904 39.833 38.000 -0.120 0.000 1.251 39 I HN 0.597 nan 8.210 nan 0.000 0.426 40 I N 2.607 123.149 120.570 -0.047 0.000 2.608 40 I HA 0.822 4.992 4.170 0.000 0.000 0.295 40 I C -0.366 175.695 176.117 -0.093 0.000 1.049 40 I CA -0.323 60.919 61.300 -0.096 0.000 1.063 40 I CB 2.353 40.328 38.000 -0.042 0.000 1.248 40 I HN 0.587 nan 8.210 nan 0.000 0.424 41 T N 1.252 115.654 114.554 -0.252 0.000 2.906 41 T HA 0.730 5.080 4.350 0.000 0.000 0.295 41 T C -0.951 173.504 174.700 -0.409 0.000 1.075 41 T CA -0.522 61.470 62.100 -0.180 0.000 1.005 41 T CB 1.732 70.543 68.868 -0.094 0.000 1.136 41 T HN 0.476 nan 8.240 nan 0.000 0.498 42 F N 0.624 120.625 119.950 0.086 0.000 2.598 42 F HA 0.515 5.042 4.527 0.000 0.000 0.327 42 F C 1.680 177.509 175.800 0.048 0.000 1.057 42 F CA -1.439 56.616 58.000 0.092 0.000 0.957 42 F CB 2.085 41.159 39.000 0.124 0.000 1.278 42 F HN 0.800 nan 8.300 nan 0.000 0.484 43 K N -1.169 119.364 120.400 0.222 0.000 2.442 43 K HA -0.102 4.218 4.320 0.000 0.000 0.198 43 K C 1.342 178.004 176.600 0.103 0.000 1.044 43 K CA 1.587 57.947 56.287 0.123 0.000 0.948 43 K CB -0.367 32.192 32.500 0.097 0.000 0.762 43 K HN 0.580 nan 8.250 nan 0.000 0.472 44 S N -0.277 115.505 115.700 0.138 0.000 2.515 44 S HA 0.100 4.570 4.470 0.000 0.000 0.231 44 S C 1.625 176.249 174.600 0.040 0.000 0.987 44 S CA 0.450 58.694 58.200 0.074 0.000 0.936 44 S CB -0.290 62.946 63.200 0.059 0.000 0.766 44 S HN 0.688 nan 8.310 nan 0.000 0.528 45 G N 0.806 109.640 108.800 0.057 0.000 2.258 45 G HA2 -0.115 3.845 3.960 0.000 0.000 0.233 45 G HA3 -0.115 3.845 3.960 0.000 0.000 0.233 45 G C 0.329 175.207 174.900 -0.038 0.000 1.006 45 G CA -0.115 44.986 45.100 0.002 0.000 0.620 45 G HN 1.407 nan 8.290 nan 0.000 0.511 46 A N 0.546 123.356 122.820 -0.018 0.000 2.546 46 A HA 0.546 4.866 4.320 0.000 0.000 0.243 46 A C 0.561 178.009 177.584 -0.226 0.000 1.063 46 A CA 1.759 53.690 52.037 -0.178 0.000 0.757 46 A CB 0.159 19.133 19.000 -0.044 0.000 0.991 46 A HN 0.928 nan 8.150 nan 0.000 0.503 47 T N 2.652 116.848 114.554 -0.596 0.000 2.848 47 T HA 0.656 5.006 4.350 0.000 0.000 0.285 47 T C -0.897 173.369 174.700 -0.723 0.000 0.995 47 T CA 0.032 61.873 62.100 -0.432 0.000 0.970 47 T CB 0.509 69.241 68.868 -0.228 0.000 0.976 47 T HN 0.409 nan 8.240 nan 0.000 0.441 48 F N 1.338 121.348 119.950 0.099 0.000 2.640 48 F HA 0.699 5.226 4.527 0.000 0.000 0.324 48 F C 0.122 175.961 175.800 0.065 0.000 1.077 48 F CA -1.104 56.962 58.000 0.110 0.000 0.965 48 F CB 1.941 41.046 39.000 0.175 0.000 1.351 48 F HN 0.513 nan 8.300 nan 0.000 0.487 49 Q N -0.628 119.342 119.800 0.284 0.000 2.501 49 Q HA 0.802 5.143 4.340 0.000 0.000 0.288 49 Q C -2.259 173.842 176.000 0.168 0.000 1.051 49 Q CA -1.106 54.791 55.803 0.158 0.000 0.788 49 Q CB 2.554 31.355 28.738 0.105 0.000 1.469 49 Q HN 0.413 nan 8.270 nan 0.000 0.416 50 V N 2.514 122.494 119.914 0.110 0.000 2.284 50 V HA 0.177 4.297 4.120 0.000 0.000 0.274 50 V C -0.244 175.905 176.094 0.092 0.000 1.023 50 V CA -0.588 61.777 62.300 0.110 0.000 0.808 50 V CB 0.577 32.443 31.823 0.071 0.000 1.035 50 V HN 0.841 nan 8.190 nan 0.000 0.445 51 E N 3.623 123.904 120.200 0.135 0.000 2.436 51 E HA 0.221 4.571 4.350 0.000 0.000 0.262 51 E C -0.255 176.417 176.600 0.120 0.000 1.063 51 E CA -0.664 55.810 56.400 0.124 0.000 0.944 51 E CB 0.760 30.544 29.700 0.140 0.000 0.950 51 E HN 0.309 nan 8.360 nan 0.000 0.444 52 V N 3.700 123.668 119.914 0.089 0.000 2.584 52 V HA -0.005 4.115 4.120 0.000 0.000 0.303 52 V C -1.859 174.324 176.094 0.147 0.000 1.035 52 V CA -0.824 61.522 62.300 0.076 0.000 1.172 52 V CB -0.255 31.595 31.823 0.045 0.000 0.896 52 V HN 0.731 nan 8.190 nan 0.000 0.486 53 P HA 0.359 nan 4.420 nan 0.000 0.265 53 P C 0.402 177.828 177.300 0.210 0.000 1.193 53 P CA 0.651 63.866 63.100 0.192 0.000 0.765 53 P CB 0.758 32.484 31.700 0.044 0.000 0.823 54 G N 0.386 109.366 108.800 0.300 0.000 2.694 54 G HA2 0.199 4.159 3.960 0.000 0.000 0.246 54 G HA3 0.199 4.159 3.960 0.000 0.000 0.246 54 G C 0.504 175.401 174.900 -0.005 0.000 1.205 54 G CA -0.331 44.810 45.100 0.068 0.000 0.891 54 G HN 0.220 nan 8.290 nan 0.000 0.515 55 S N 0.042 115.698 115.700 -0.073 0.000 2.481 55 S HA -0.053 4.417 4.470 0.000 0.000 0.231 55 S C 2.060 176.564 174.600 -0.160 0.000 0.996 55 S CA 1.576 59.726 58.200 -0.084 0.000 0.942 55 S CB -0.059 63.101 63.200 -0.067 0.000 0.768 55 S HN 0.541 nan 8.310 nan 0.000 0.520 56 Q N 0.630 120.233 119.800 -0.328 0.000 2.369 56 Q HA 0.048 4.388 4.340 0.000 0.000 0.206 56 Q C 0.082 175.797 176.000 -0.474 0.000 0.963 56 Q CA 0.830 56.356 55.803 -0.462 0.000 0.894 56 Q CB -0.015 28.328 28.738 -0.659 0.000 0.965 56 Q HN 0.572 nan 8.270 nan 0.000 0.475 57 H N 0.121 119.146 119.070 -0.074 0.000 2.499 57 H HA 0.397 4.953 4.556 0.000 0.000 0.340 57 H C 0.275 175.593 175.328 -0.017 0.000 1.148 57 H CA -1.015 55.006 56.048 -0.046 0.000 1.215 57 H CB 1.186 30.931 29.762 -0.029 0.000 1.529 57 H HN 0.092 nan 8.280 nan 0.000 0.510 58 I N -1.337 119.313 120.570 0.133 0.000 3.062 58 I HA 0.234 4.405 4.170 0.000 0.000 0.318 58 I C 0.724 176.887 176.117 0.076 0.000 1.026 58 I CA -0.771 60.578 61.300 0.081 0.000 1.096 58 I CB 0.854 38.895 38.000 0.068 0.000 1.348 58 I HN 0.237 nan 8.210 nan 0.000 0.543 59 D N 1.158 121.589 120.400 0.051 0.000 2.104 59 D HA -0.166 4.474 4.640 0.000 0.000 0.194 59 D C 2.336 178.657 176.300 0.035 0.000 0.994 59 D CA 2.215 56.238 54.000 0.039 0.000 0.830 59 D CB -0.153 40.665 40.800 0.030 0.000 0.959 59 D HN 0.756 nan 8.370 nan 0.000 0.452 60 S N -0.018 115.706 115.700 0.040 0.000 2.440 60 S HA -0.184 4.286 4.470 0.000 0.000 0.238 60 S C 1.774 176.395 174.600 0.035 0.000 1.010 60 S CA 0.806 59.028 58.200 0.037 0.000 0.972 60 S CB -0.356 62.870 63.200 0.043 0.000 0.774 60 S HN 0.307 nan 8.310 nan 0.000 0.501 61 Q N 0.595 120.421 119.800 0.044 0.000 2.378 61 Q HA 0.104 4.444 4.340 0.000 0.000 0.205 61 Q C 2.021 178.003 176.000 -0.030 0.000 0.954 61 Q CA 0.530 56.348 55.803 0.026 0.000 0.901 61 Q CB -0.076 28.701 28.738 0.066 0.000 0.981 61 Q HN 0.602 nan 8.270 nan 0.000 0.483 62 K N 0.925 121.316 120.400 -0.015 0.000 2.032 62 K HA -0.166 4.154 4.320 0.000 0.000 0.209 62 K C 1.831 178.414 176.600 -0.029 0.000 1.048 62 K CA 1.336 57.605 56.287 -0.030 0.000 0.927 62 K CB 0.181 32.679 32.500 -0.003 0.000 0.712 62 K HN -0.000 nan 8.250 nan 0.000 0.441 63 K N -0.385 120.008 120.400 -0.010 0.000 2.103 63 K HA -0.042 4.278 4.320 0.000 0.000 0.204 63 K C 2.085 178.681 176.600 -0.007 0.000 1.052 63 K CA 0.957 57.242 56.287 -0.005 0.000 0.945 63 K CB -0.020 32.483 32.500 0.004 0.000 0.722 63 K HN 0.137 nan 8.250 nan 0.000 0.443 64 A N 1.540 124.356 122.820 -0.007 0.000 1.933 64 A HA -0.154 4.166 4.320 0.000 0.000 0.218 64 A C 2.081 179.657 177.584 -0.014 0.000 1.175 64 A CA 1.277 53.312 52.037 -0.003 0.000 0.628 64 A CB -0.561 18.445 19.000 0.009 0.000 0.814 64 A HN 0.165 nan 8.150 nan 0.000 0.444 65 I N -0.457 120.086 120.570 -0.046 0.000 2.179 65 I HA -0.204 3.966 4.170 0.000 0.000 0.242 65 I C 2.445 178.547 176.117 -0.025 0.000 1.088 65 I CA 1.225 62.486 61.300 -0.064 0.000 1.357 65 I CB -0.358 37.546 38.000 -0.160 0.000 1.051 65 I HN 0.270 nan 8.210 nan 0.000 0.409 66 E N 0.630 120.818 120.200 -0.020 0.000 2.077 66 E HA -0.247 4.103 4.350 0.000 0.000 0.193 66 E C 2.147 178.755 176.600 0.014 0.000 0.989 66 E CA 1.058 57.458 56.400 0.001 0.000 0.800 66 E CB -0.426 29.274 29.700 0.000 0.000 0.746 66 E HN 0.438 nan 8.360 nan 0.000 0.452 67 R N 0.199 120.704 120.500 0.009 0.000 2.081 67 R HA -0.127 4.213 4.340 0.000 0.000 0.235 67 R C 2.294 178.607 176.300 0.022 0.000 1.131 67 R CA 1.565 57.673 56.100 0.014 0.000 0.960 67 R CB -0.186 30.120 30.300 0.009 0.000 0.856 67 R HN 0.058 nan 8.270 nan 0.000 0.436 68 M N 1.186 120.798 119.600 0.021 0.000 2.159 68 M HA -0.111 4.369 4.480 0.000 0.000 0.263 68 M C 1.565 177.898 176.300 0.056 0.000 1.063 68 M CA 1.812 57.131 55.300 0.031 0.000 1.110 68 M CB 0.014 32.630 32.600 0.027 0.000 1.374 68 M HN 0.018 nan 8.290 nan 0.000 0.411 69 K N -0.419 120.016 120.400 0.059 0.000 2.155 69 K HA -0.108 4.212 4.320 0.000 0.000 0.203 69 K C 1.507 178.173 176.600 0.110 0.000 1.052 69 K CA 1.215 57.560 56.287 0.097 0.000 0.948 69 K CB -0.189 32.358 32.500 0.078 0.000 0.728 69 K HN 0.367 nan 8.250 nan 0.000 0.448 70 D N 0.190 120.629 120.400 0.065 0.000 2.117 70 D HA -0.094 4.546 4.640 0.000 0.000 0.198 70 D C 1.786 178.108 176.300 0.036 0.000 0.982 70 D CA 1.255 55.282 54.000 0.045 0.000 0.828 70 D CB -0.224 40.593 40.800 0.027 0.000 0.967 70 D HN 0.086 nan 8.370 nan 0.000 0.464 71 T N 1.267 115.846 114.554 0.041 0.000 2.746 71 T HA -0.050 4.300 4.350 0.000 0.000 0.267 71 T C 2.223 176.956 174.700 0.055 0.000 1.039 71 T CA 0.536 62.658 62.100 0.037 0.000 1.142 71 T CB -0.207 68.680 68.868 0.032 0.000 0.866 71 T HN 0.116 nan 8.240 nan 0.000 0.444 72 L N 0.448 121.727 121.223 0.094 0.000 2.093 72 L HA -0.049 4.291 4.340 0.000 0.000 0.208 72 L C 2.860 179.789 176.870 0.098 0.000 1.085 72 L CA 1.274 56.200 54.840 0.144 0.000 0.755 72 L CB -0.496 41.692 42.059 0.215 0.000 0.904 72 L HN 0.170 nan 8.230 nan 0.000 0.435 73 R N 0.420 120.919 120.500 -0.002 0.000 2.066 73 R HA -0.196 4.144 4.340 0.000 0.000 0.232 73 R C 2.314 178.513 176.300 -0.168 0.000 1.131 73 R CA 1.623 57.505 56.100 -0.362 0.000 0.955 73 R CB -0.242 29.870 30.300 -0.314 0.000 0.851 73 R HN 0.169 nan 8.270 nan 0.000 0.432 74 I N 0.880 121.409 120.570 -0.068 0.000 2.394 74 I HA -0.176 3.994 4.170 0.000 0.000 0.251 74 I C 1.656 177.758 176.117 -0.026 0.000 1.136 74 I CA 1.660 62.934 61.300 -0.044 0.000 1.425 74 I CB -0.235 37.751 38.000 -0.023 0.000 1.079 74 I HN 0.177 nan 8.210 nan 0.000 0.425 75 T N -0.436 114.123 114.554 0.009 0.000 2.777 75 T HA -0.226 4.124 4.350 0.000 0.000 0.266 75 T C 1.728 176.444 174.700 0.028 0.000 1.040 75 T CA 1.902 64.020 62.100 0.030 0.000 1.141 75 T CB -0.551 68.359 68.868 0.070 0.000 0.868 75 T HN 0.471 nan 8.240 nan 0.000 0.444 76 Y N 1.953 122.209 120.300 -0.073 0.000 2.114 76 Y HA -0.080 4.470 4.550 0.000 0.000 0.284 76 Y C 2.010 177.855 175.900 -0.092 0.000 1.143 76 Y CA 1.183 59.232 58.100 -0.084 0.000 1.135 76 Y CB -0.637 37.740 38.460 -0.138 0.000 0.980 76 Y HN 0.103 nan 8.280 nan 0.000 0.499 77 L N -0.231 120.863 121.223 -0.215 0.000 2.079 77 L HA -0.208 4.132 4.340 0.000 0.000 0.210 77 L C 2.295 179.032 176.870 -0.222 0.000 1.081 77 L CA 2.020 56.704 54.840 -0.261 0.000 0.752 77 L CB -1.079 40.914 42.059 -0.110 0.000 0.896 77 L HN 0.429 nan 8.230 nan 0.000 0.433 78 T N -4.094 110.374 114.554 -0.144 0.000 3.169 78 T HA 0.048 4.398 4.350 0.000 0.000 0.250 78 T C 0.631 175.270 174.700 -0.101 0.000 1.111 78 T CA -0.159 61.881 62.100 -0.099 0.000 1.010 78 T CB -0.187 68.648 68.868 -0.054 0.000 0.984 78 T HN 0.401 nan 8.240 nan 0.000 0.537 79 E N 0.829 120.937 120.200 -0.154 0.000 2.440 79 E HA -0.152 4.198 4.350 0.000 0.000 0.246 79 E C -0.724 175.851 176.600 -0.042 0.000 1.165 79 E CA 0.461 56.789 56.400 -0.119 0.000 0.726 79 E CB -2.224 27.407 29.700 -0.115 0.000 1.271 79 E HN 0.555 nan 8.360 nan 0.000 0.397 80 T N 1.123 115.664 114.554 -0.022 0.000 2.884 80 T HA 0.116 4.466 4.350 0.000 0.000 0.298 80 T C 0.441 175.162 174.700 0.035 0.000 0.998 80 T CA -0.280 61.823 62.100 0.005 0.000 1.124 80 T CB 1.179 70.051 68.868 0.007 0.000 0.931 80 T HN 0.065 nan 8.240 nan 0.000 0.531 81 K N 3.478 123.894 120.400 0.027 0.000 2.339 81 K HA 0.247 4.567 4.320 0.000 0.000 0.286 81 K C -0.230 176.394 176.600 0.040 0.000 1.050 81 K CA -0.178 56.135 56.287 0.043 0.000 0.956 81 K CB 0.336 32.843 32.500 0.012 0.000 0.990 81 K HN 0.557 nan 8.250 nan 0.000 0.475 82 I N 3.617 124.234 120.570 0.079 0.000 2.365 82 I HA -0.041 4.129 4.170 0.000 0.000 0.291 82 I C 1.093 177.191 176.117 -0.032 0.000 1.004 82 I CA -0.198 61.127 61.300 0.043 0.000 1.311 82 I CB 1.407 39.477 38.000 0.117 0.000 1.401 82 I HN 0.740 nan 8.210 nan 0.000 0.491 83 D N 5.448 125.816 120.400 -0.055 0.000 2.191 83 D HA 0.064 4.704 4.640 0.000 0.000 0.221 83 D C 0.254 176.491 176.300 -0.104 0.000 1.006 83 D CA 1.500 55.455 54.000 -0.074 0.000 0.910 83 D CB 0.485 41.245 40.800 -0.066 0.000 1.031 83 D HN 0.383 nan 8.370 nan 0.000 0.447 84 K N -0.572 119.764 120.400 -0.107 0.000 2.350 84 K HA 0.636 4.956 4.320 0.000 0.000 0.241 84 K C -1.024 175.477 176.600 -0.165 0.000 0.994 84 K CA -0.776 55.435 56.287 -0.127 0.000 0.839 84 K CB 2.543 34.980 32.500 -0.104 0.000 1.244 84 K HN 0.032 nan 8.250 nan 0.000 0.443 85 L N 1.554 122.657 121.223 -0.200 0.000 2.441 85 L HA 0.318 4.658 4.340 0.000 0.000 0.270 85 L C -1.070 175.650 176.870 -0.250 0.000 0.973 85 L CA -0.905 53.777 54.840 -0.264 0.000 0.842 85 L CB 1.862 43.641 42.059 -0.467 0.000 1.239 85 L HN 0.736 nan 8.230 nan 0.000 0.406 86 c N 5.948 124.390 118.600 -0.263 0.000 2.373 86 c HA 0.679 5.249 4.570 0.000 0.000 0.354 86 c C 0.297 174.156 174.090 -0.385 0.000 1.249 86 c CA -0.384 55.754 56.329 -0.317 0.000 1.784 86 c CB -0.315 42.001 42.510 -0.323 0.000 2.408 86 c HN 0.563 nan 8.230 nan 0.000 0.542 87 V N 4.654 124.374 119.914 -0.324 0.000 2.914 87 V HA 0.689 4.809 4.120 0.000 0.000 0.314 87 V C -0.807 175.175 176.094 -0.186 0.000 1.084 87 V CA -0.926 61.247 62.300 -0.212 0.000 0.963 87 V CB 1.693 33.596 31.823 0.135 0.000 1.025 87 V HN 0.886 nan 8.190 nan 0.000 0.432 88 W N 3.740 125.078 121.300 0.063 0.000 2.387 88 W HA 0.315 4.975 4.660 0.000 0.000 0.310 88 W C 0.663 177.247 176.519 0.109 0.000 1.181 88 W CA -0.230 57.153 57.345 0.064 0.000 1.333 88 W CB 0.987 30.476 29.460 0.049 0.000 1.286 88 W HN 1.027 nan 8.180 nan 0.000 0.455 89 N N 0.937 119.809 118.700 0.288 0.000 2.521 89 N HA -0.144 4.596 4.740 0.000 0.000 0.188 89 N C 0.342 175.968 175.510 0.194 0.000 1.146 89 N CA 0.443 53.639 53.050 0.244 0.000 0.893 89 N CB -0.273 38.340 38.487 0.210 0.000 0.975 89 N HN 0.102 nan 8.380 nan 0.000 0.451 90 N N 0.034 118.853 118.700 0.199 0.000 2.313 90 N HA 0.076 4.816 4.740 0.000 0.000 0.207 90 N C -0.687 174.883 175.510 0.098 0.000 1.141 90 N CA 0.250 53.376 53.050 0.126 0.000 0.830 90 N CB 0.269 38.819 38.487 0.106 0.000 1.008 90 N HN 0.178 nan 8.380 nan 0.000 0.481 91 K N -0.351 120.127 120.400 0.130 0.000 2.426 91 K HA 0.456 4.776 4.320 0.000 0.000 0.251 91 K C -0.703 175.955 176.600 0.097 0.000 0.941 91 K CA -0.401 55.946 56.287 0.101 0.000 0.808 91 K CB 2.021 34.596 32.500 0.126 0.000 1.265 91 K HN -0.235 nan 8.250 nan 0.000 0.432 92 T N 3.860 118.450 114.554 0.060 0.000 2.815 92 T HA 0.392 4.742 4.350 0.000 0.000 0.289 92 T C -2.163 172.553 174.700 0.026 0.000 1.000 92 T CA -1.184 60.938 62.100 0.037 0.000 0.958 92 T CB 1.519 70.397 68.868 0.017 0.000 0.944 92 T HN 0.378 nan 8.240 nan 0.000 0.442 93 P HA 0.235 nan 4.420 nan 0.000 0.274 93 P C -0.391 176.965 177.300 0.092 0.000 1.256 93 P CA -0.683 62.422 63.100 0.009 0.000 0.795 93 P CB 0.700 32.376 31.700 -0.040 0.000 1.038 94 N N -0.242 118.530 118.700 0.120 0.000 2.359 94 N HA 0.037 4.777 4.740 0.000 0.000 0.261 94 N C 0.339 176.073 175.510 0.373 0.000 1.267 94 N CA 0.212 53.438 53.050 0.293 0.000 0.864 94 N CB 0.100 38.849 38.487 0.437 0.000 1.063 94 N HN 0.324 nan 8.380 nan 0.000 0.474 95 S N 2.798 118.717 115.700 0.365 0.000 2.523 95 S HA 0.263 4.734 4.470 0.000 0.000 0.275 95 S C 0.108 174.929 174.600 0.368 0.000 1.281 95 S CA -0.803 57.631 58.200 0.391 0.000 1.050 95 S CB 0.247 63.718 63.200 0.451 0.000 0.937 95 S HN 0.308 nan 8.310 nan 0.000 0.492 96 I N 4.659 125.380 120.570 0.252 0.000 2.471 96 I HA 0.209 4.379 4.170 0.000 0.000 0.286 96 I C 1.095 177.192 176.117 -0.032 0.000 1.079 96 I CA -0.252 61.082 61.300 0.057 0.000 1.398 96 I CB 1.121 39.145 38.000 0.039 0.000 1.403 96 I HN 0.839 nan 8.210 nan 0.000 0.530 97 A N 5.362 127.945 122.820 -0.396 0.000 2.055 97 A HA 0.720 5.040 4.320 0.000 0.000 0.205 97 A C 0.788 178.145 177.584 -0.379 0.000 1.235 97 A CA 0.630 52.246 52.037 -0.702 0.000 0.822 97 A CB 0.334 18.367 19.000 -1.611 0.000 0.903 97 A HN 0.755 nan 8.150 nan 0.000 0.473 98 A N -0.980 121.655 122.820 -0.308 0.000 2.604 98 A HA 0.675 4.995 4.320 0.000 0.000 0.295 98 A C -1.368 176.118 177.584 -0.164 0.000 1.067 98 A CA -0.232 51.686 52.037 -0.199 0.000 0.683 98 A CB 0.704 19.582 19.000 -0.203 0.000 1.281 98 A HN 0.696 nan 8.150 nan 0.000 0.407 99 I N 1.098 121.602 120.570 -0.110 0.000 2.686 99 I HA 0.710 4.880 4.170 0.000 0.000 0.295 99 I C -0.379 175.695 176.117 -0.071 0.000 1.114 99 I CA -0.270 60.975 61.300 -0.092 0.000 1.038 99 I CB 2.225 40.195 38.000 -0.051 0.000 1.238 99 I HN 0.948 nan 8.210 nan 0.000 0.420 100 S N 7.340 122.995 115.700 -0.073 0.000 2.526 100 S HA 0.793 5.263 4.470 0.000 0.000 0.293 100 S C -0.966 173.604 174.600 -0.051 0.000 1.092 100 S CA -0.814 57.350 58.200 -0.059 0.000 0.980 100 S CB 1.964 65.124 63.200 -0.067 0.000 1.048 100 S HN 0.643 nan 8.310 nan 0.000 0.483 101 M N 2.056 121.631 119.600 -0.042 0.000 2.393 101 M HA 0.523 5.003 4.480 0.000 0.000 0.299 101 M C -1.014 175.253 176.300 -0.055 0.000 1.103 101 M CA -0.273 55.003 55.300 -0.040 0.000 0.910 101 M CB 2.624 35.210 32.600 -0.023 0.000 1.659 101 M HN 0.899 nan 8.290 nan 0.000 0.445 102 E N 2.192 122.349 120.200 -0.072 0.000 2.263 102 E HA 0.351 4.701 4.350 0.000 0.000 0.268 102 E C -1.491 175.015 176.600 -0.156 0.000 0.884 102 E CA -0.616 55.723 56.400 -0.102 0.000 0.766 102 E CB 1.819 31.465 29.700 -0.091 0.000 1.196 102 E HN 0.509 nan 8.360 nan 0.000 0.416 103 K N 4.039 124.295 120.400 -0.240 0.000 2.266 103 K HA 0.239 4.559 4.320 0.000 0.000 0.274 103 K C -0.636 175.574 176.600 -0.650 0.000 1.090 103 K CA -0.540 55.475 56.287 -0.453 0.000 0.925 103 K CB 0.669 32.867 32.500 -0.503 0.000 1.225 103 K HN 0.257 nan 8.250 nan 0.000 0.458 104 L N 5.396 126.350 121.223 -0.447 0.000 2.512 104 L HA 0.173 4.513 4.340 0.000 0.000 0.247 104 L C -0.706 176.042 176.870 -0.203 0.000 1.204 104 L CA -0.193 54.467 54.840 -0.300 0.000 1.153 104 L CB -0.200 41.775 42.059 -0.141 0.000 1.415 104 L HN 0.525 nan 8.230 nan 0.000 0.406 105 Y N -0.007 120.291 120.300 -0.003 0.000 2.607 105 Y HA 0.818 5.368 4.550 0.000 0.000 0.266 105 Y C 0.668 176.566 175.900 -0.003 0.000 1.178 105 Y CA -0.361 57.737 58.100 -0.003 0.000 1.226 105 Y CB -0.795 37.663 38.460 -0.003 0.000 1.144 105 Y HN 0.293 nan 8.280 nan 0.000 0.528 106 A N -0.429 122.478 122.820 0.145 0.000 3.082 106 A HA 0.923 5.243 4.320 0.000 0.000 0.167 106 A C 0.608 178.212 177.584 0.033 0.000 1.017 106 A CA 0.064 52.163 52.037 0.103 0.000 1.746 106 A CB 0.077 19.158 19.000 0.136 0.000 2.374 106 A HN 0.325 nan 8.150 nan 0.000 0.935 107 G N -1.501 107.310 108.800 0.018 0.000 3.554 107 G HA2 0.720 4.680 3.960 0.000 0.000 0.168 107 G HA3 0.720 4.680 3.960 0.000 0.000 0.168 107 G C -0.179 174.716 174.900 -0.008 0.000 1.271 107 G CA 0.957 46.056 45.100 -0.001 0.000 1.339 107 G HN 2.265 nan 8.290 nan 0.000 0.731 108 A N 0.000 122.819 122.820 -0.002 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 108 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486