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 2otj_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 Q N 1.569 121.364 119.800 -0.008 0.000 2.226 2 Q HA 0.840 5.180 4.340 0.000 0.000 0.256 2 Q C -1.402 174.594 176.000 -0.007 0.000 0.962 2 Q CA -0.770 55.016 55.803 -0.029 0.000 0.887 2 Q CB 2.911 31.644 28.738 -0.007 0.000 1.282 2 Q HN 0.816 nan 8.270 nan 0.000 0.449 3 M N 2.654 122.243 119.600 -0.018 0.000 2.371 3 M HA 0.409 4.889 4.480 0.000 0.000 0.287 3 M C -2.683 173.730 176.300 0.187 0.000 1.149 3 M CA -1.977 53.360 55.300 0.062 0.000 0.929 3 M CB 2.701 35.352 32.600 0.085 0.000 1.683 3 M HN 0.251 nan 8.290 nan 0.000 0.470 4 P HA 0.063 nan 4.420 nan 0.000 0.267 4 P C -0.579 176.966 177.300 0.408 0.000 1.205 4 P CA 0.130 63.384 63.100 0.256 0.000 0.765 4 P CB 0.949 32.768 31.700 0.198 0.000 0.828 5 R N 4.289 124.979 120.500 0.317 0.000 2.120 5 R HA -0.043 4.297 4.340 0.000 0.000 0.234 5 R C 0.575 176.972 176.300 0.161 0.000 1.123 5 R CA 1.509 57.716 56.100 0.177 0.000 0.975 5 R CB 0.108 30.445 30.300 0.062 0.000 0.866 5 R HN 0.493 nan 8.270 nan 0.000 0.446 6 R N -0.946 119.691 120.500 0.229 0.000 2.673 6 R HA 0.417 4.757 4.340 0.000 0.000 0.281 6 R C -1.372 175.133 176.300 0.342 0.000 0.991 6 R CA -0.672 55.535 56.100 0.179 0.000 0.896 6 R CB 2.020 32.369 30.300 0.081 0.000 1.201 6 R HN 0.116 nan 8.270 nan 0.000 0.457 7 F N -1.665 118.372 119.950 0.144 0.000 2.744 7 F HA 0.391 4.918 4.527 -0.000 0.000 0.311 7 F C -1.502 174.404 175.800 0.176 0.000 1.144 7 F CA -1.335 56.752 58.000 0.145 0.000 0.938 7 F CB 1.147 40.233 39.000 0.143 0.000 1.292 7 F HN 0.202 nan 8.300 nan 0.000 0.444 8 N N 1.579 120.468 118.700 0.315 0.000 2.497 8 N HA 0.496 5.236 4.740 0.000 0.000 0.271 8 N C -0.630 175.063 175.510 0.306 0.000 1.142 8 N CA 0.389 53.587 53.050 0.247 0.000 0.965 8 N CB 1.708 40.351 38.487 0.261 0.000 1.077 8 N HN 0.857 nan 8.380 nan 0.000 0.462 9 T N 0.790 115.402 114.554 0.097 0.000 2.733 9 T HA 0.105 4.455 4.350 0.000 0.000 0.312 9 T C -1.559 172.800 174.700 -0.568 0.000 1.590 9 T CA -0.642 61.358 62.100 -0.167 0.000 1.005 9 T CB 0.149 69.023 68.868 0.011 0.000 1.528 9 T HN 0.321 nan 8.240 nan 0.000 0.496 10 Y N 1.811 121.532 120.300 -0.966 0.000 2.526 10 Y HA 0.446 4.996 4.550 -0.000 0.000 0.330 10 Y C 0.421 176.096 175.900 -0.375 0.000 1.156 10 Y CA -0.177 57.523 58.100 -0.668 0.000 1.419 10 Y CB 0.280 38.492 38.460 -0.414 0.000 1.250 10 Y HN 0.725 nan 8.280 nan 0.000 0.540 11 C N 10.653 129.519 119.300 -0.724 0.000 2.271 11 C HA 0.427 4.887 4.460 0.000 0.000 0.323 11 C C -1.195 173.235 174.990 -0.933 0.000 1.245 11 C CA -2.340 56.394 59.018 -0.473 0.000 1.548 11 C CB 0.179 27.879 27.740 -0.067 0.000 2.214 11 C HN 0.833 nan 8.230 nan 0.000 0.477 12 P HA -0.132 nan 4.420 nan 0.000 0.228 12 P C 0.850 177.857 177.300 -0.489 0.000 1.151 12 P CA 1.526 64.272 63.100 -0.590 0.000 0.770 12 P CB 0.034 31.419 31.700 -0.525 0.000 0.786 13 H N -0.894 118.066 119.070 -0.184 0.000 2.300 13 H HA 0.069 4.625 4.556 -0.000 0.000 0.312 13 H C 2.304 177.568 175.328 -0.107 0.000 1.057 13 H CA 0.730 56.721 56.048 -0.095 0.000 1.380 13 H CB -1.092 28.640 29.762 -0.050 0.000 1.424 13 H HN 0.137 nan 8.280 nan 0.000 0.534 14 C N 0.922 120.210 119.300 -0.021 0.000 2.410 14 C HA -0.094 4.366 4.460 0.000 0.000 0.281 14 C C 1.261 176.201 174.990 -0.083 0.000 1.318 14 C CA 0.710 59.698 59.018 -0.051 0.000 1.776 14 C CB -1.098 26.600 27.740 -0.069 0.000 1.942 14 C HN 0.690 nan 8.230 nan 0.000 0.508 15 N N 1.314 119.890 118.700 -0.206 0.000 2.783 15 N HA -0.157 4.583 4.740 0.000 0.000 0.247 15 N C -0.528 174.974 175.510 -0.012 0.000 1.089 15 N CA 1.483 54.452 53.050 -0.136 0.000 0.690 15 N CB -1.081 37.425 38.487 0.031 0.000 0.991 15 N HN 0.909 nan 8.380 nan 0.000 0.552 16 E N -1.308 118.797 120.200 -0.158 0.000 2.401 16 E HA 0.164 4.514 4.350 0.000 0.000 0.283 16 E C -1.347 175.300 176.600 0.079 0.000 1.053 16 E CA -0.806 55.653 56.400 0.098 0.000 0.842 16 E CB 0.340 30.088 29.700 0.080 0.000 1.222 16 E HN 0.150 nan 8.360 nan 0.000 0.429 17 H N 1.576 120.714 119.070 0.112 0.000 3.070 17 H HA 0.153 4.709 4.556 -0.000 0.000 0.313 17 H C -0.282 175.091 175.328 0.076 0.000 0.997 17 H CA 0.965 57.086 56.048 0.122 0.000 1.438 17 H CB 0.592 30.442 29.762 0.145 0.000 1.455 17 H HN 0.315 nan 8.280 nan 0.000 0.575 18 Q N 1.631 121.511 119.800 0.133 0.000 2.553 18 Q HA 0.199 4.539 4.340 0.000 0.000 0.293 18 Q C -0.537 175.503 176.000 0.066 0.000 1.038 18 Q CA -0.985 54.849 55.803 0.052 0.000 0.777 18 Q CB 2.474 31.169 28.738 -0.072 0.000 1.487 18 Q HN 0.686 nan 8.270 nan 0.000 0.426 19 E N 0.956 121.147 120.200 -0.014 0.000 2.344 19 E HA 0.133 4.483 4.350 0.000 0.000 0.270 19 E C -1.102 175.409 176.600 -0.149 0.000 1.021 19 E CA 0.187 56.574 56.400 -0.022 0.000 0.887 19 E CB 0.525 30.213 29.700 -0.019 0.000 0.997 19 E HN 0.383 nan 8.360 nan 0.000 0.429 20 H N 1.885 120.815 119.070 -0.235 0.000 2.731 20 H HA 0.305 4.861 4.556 -0.000 0.000 0.368 20 H C -0.780 174.403 175.328 -0.242 0.000 1.168 20 H CA -0.746 55.157 56.048 -0.243 0.000 1.181 20 H CB 1.581 31.155 29.762 -0.313 0.000 1.743 20 H HN 0.446 nan 8.280 nan 0.000 0.547 21 E N 2.078 122.249 120.200 -0.048 0.000 2.176 21 E HA 0.380 4.730 4.350 0.000 0.000 0.267 21 E C -1.190 175.344 176.600 -0.110 0.000 0.893 21 E CA -0.814 55.540 56.400 -0.076 0.000 0.761 21 E CB 1.434 31.080 29.700 -0.091 0.000 1.133 21 E HN 0.335 nan 8.360 nan 0.000 0.409 22 V N 3.657 123.495 119.914 -0.127 0.000 2.481 22 V HA 0.444 4.564 4.120 0.000 0.000 0.286 22 V C 0.123 175.968 176.094 -0.416 0.000 1.042 22 V CA -0.437 61.728 62.300 -0.224 0.000 0.928 22 V CB 1.353 33.200 31.823 0.042 0.000 0.986 22 V HN 0.721 nan 8.190 nan 0.000 0.462 23 E N 2.625 122.620 120.200 -0.341 0.000 2.383 23 E HA 0.435 4.785 4.350 0.000 0.000 0.275 23 E C -1.283 175.241 176.600 -0.127 0.000 0.918 23 E CA -0.960 55.252 56.400 -0.313 0.000 0.764 23 E CB 2.257 31.826 29.700 -0.220 0.000 1.252 23 E HN 0.625 nan 8.360 nan 0.000 0.449 24 K N 1.761 122.144 120.400 -0.029 0.000 2.297 24 K HA 0.226 4.546 4.320 0.000 0.000 0.286 24 K C -0.574 176.018 176.600 -0.014 0.000 1.053 24 K CA -0.495 55.813 56.287 0.035 0.000 0.940 24 K CB 1.369 33.929 32.500 0.100 0.000 1.019 24 K HN 0.257 nan 8.250 nan 0.000 0.475 25 V N 5.346 125.249 119.914 -0.020 0.000 2.452 25 V HA -0.055 4.065 4.120 0.000 0.000 0.286 25 V C 0.801 176.889 176.094 -0.010 0.000 0.995 25 V CA 0.449 62.739 62.300 -0.017 0.000 1.116 25 V CB -0.541 31.277 31.823 -0.009 0.000 0.954 25 V HN 0.622 nan 8.190 nan 0.000 0.473 26 R N 3.253 123.746 120.500 -0.012 0.000 2.441 26 R HA 0.302 4.642 4.340 0.000 0.000 0.284 26 R C 0.338 176.636 176.300 -0.004 0.000 1.070 26 R CA -0.396 55.700 56.100 -0.008 0.000 1.047 26 R CB 0.861 31.155 30.300 -0.011 0.000 1.016 26 R HN 0.654 nan 8.270 nan 0.000 0.477 27 S N 1.235 116.934 115.700 -0.002 0.000 2.498 27 S HA 0.076 4.546 4.470 0.000 0.000 0.281 27 S C 0.491 175.093 174.600 0.002 0.000 1.265 27 S CA -0.472 57.729 58.200 0.002 0.000 1.071 27 S CB 0.942 64.143 63.200 0.002 0.000 0.894 27 S HN 0.704 nan 8.310 nan 0.000 0.491 28 G N 2.758 111.561 108.800 0.005 0.000 2.442 28 G HA2 0.255 4.215 3.960 0.000 0.000 0.249 28 G HA3 0.255 4.215 3.960 0.000 0.000 0.249 28 G C 0.010 174.913 174.900 0.006 0.000 1.263 28 G CA -0.580 44.523 45.100 0.005 0.000 0.846 28 G HN 0.658 nan 8.290 nan 0.000 0.555 29 R N 1.055 121.557 120.500 0.004 0.000 2.643 29 R HA 0.100 4.440 4.340 0.000 0.000 0.270 29 R C 0.464 176.767 176.300 0.006 0.000 1.061 29 R CA 0.013 56.115 56.100 0.003 0.000 1.107 29 R CB 0.405 30.705 30.300 0.001 0.000 0.999 29 R HN 0.614 nan 8.270 nan 0.000 0.460 30 Q N 0.062 119.865 119.800 0.006 0.000 2.260 30 Q HA 0.103 4.443 4.340 0.000 0.000 0.238 30 Q C 0.788 176.790 176.000 0.004 0.000 0.948 30 Q CA -0.006 55.801 55.803 0.008 0.000 0.895 30 Q CB 1.682 30.424 28.738 0.008 0.000 1.218 30 Q HN 0.771 nan 8.270 nan 0.000 0.470 31 T N -3.547 111.011 114.554 0.006 0.000 2.990 31 T HA 0.207 4.557 4.350 0.000 0.000 0.250 31 T C 1.149 175.848 174.700 -0.003 0.000 1.041 31 T CA 0.322 62.423 62.100 0.003 0.000 1.010 31 T CB 0.199 69.072 68.868 0.008 0.000 1.003 31 T HN 0.921 nan 8.240 nan 0.000 0.499 32 G N 1.816 110.613 108.800 -0.004 0.000 2.249 32 G HA2 -0.267 3.693 3.960 0.000 0.000 0.273 32 G HA3 -0.267 3.693 3.960 0.000 0.000 0.273 32 G C 0.429 175.317 174.900 -0.019 0.000 1.036 32 G CA 0.738 45.828 45.100 -0.017 0.000 0.824 32 G HN 0.566 nan 8.290 nan 0.000 0.504 33 M N -1.695 117.904 119.600 -0.001 0.000 2.347 33 M HA 0.239 4.719 4.480 0.000 0.000 0.324 33 M C 0.868 177.187 176.300 0.030 0.000 1.028 33 M CA -0.191 55.113 55.300 0.006 0.000 0.988 33 M CB 0.599 33.205 32.600 0.010 0.000 1.528 33 M HN 0.035 nan 8.290 nan 0.000 0.550 34 K N -0.280 120.146 120.400 0.042 0.000 2.120 34 K HA 0.005 4.325 4.320 0.000 0.000 0.245 34 K C 0.313 176.986 176.600 0.122 0.000 1.024 34 K CA -0.116 56.230 56.287 0.098 0.000 0.906 34 K CB 0.323 32.887 32.500 0.107 0.000 1.051 34 K HN 0.175 nan 8.250 nan 0.000 0.491 35 W N 1.704 123.014 121.300 0.016 0.000 2.325 35 W HA -0.233 4.427 4.660 0.000 0.000 0.299 35 W C 1.409 177.947 176.519 0.031 0.000 1.215 35 W CA 1.282 58.639 57.345 0.021 0.000 1.244 35 W CB -0.177 29.299 29.460 0.027 0.000 1.140 35 W HN 0.606 nan 8.180 nan 0.000 0.523 36 I N 1.381 121.926 120.570 -0.041 0.000 2.226 36 I HA -0.313 3.857 4.170 0.000 0.000 0.245 36 I C 2.073 178.001 176.117 -0.315 0.000 1.100 36 I CA 2.232 63.367 61.300 -0.275 0.000 1.374 36 I CB -0.741 37.299 38.000 0.066 0.000 1.057 36 I HN 0.009 nan 8.210 nan 0.000 0.413 37 D N 0.168 120.456 120.400 -0.187 0.000 2.144 37 D HA -0.194 4.446 4.640 0.000 0.000 0.199 37 D C 2.207 178.344 176.300 -0.271 0.000 0.984 37 D CA 1.166 55.048 54.000 -0.196 0.000 0.834 37 D CB -0.173 40.564 40.800 -0.105 0.000 0.955 37 D HN 0.461 nan 8.370 nan 0.000 0.465 38 R N 0.554 120.885 120.500 -0.282 0.000 2.115 38 R HA -0.052 4.288 4.340 0.000 0.000 0.226 38 R C 2.347 178.422 176.300 -0.375 0.000 1.100 38 R CA 0.520 56.458 56.100 -0.270 0.000 0.980 38 R CB -0.144 30.044 30.300 -0.187 0.000 0.875 38 R HN 0.232 nan 8.270 nan 0.000 0.445 39 Q N 0.918 120.363 119.800 -0.592 0.000 2.187 39 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 39 Q C 2.115 177.797 176.000 -0.529 0.000 0.957 39 Q CA 0.941 56.414 55.803 -0.551 0.000 0.857 39 Q CB 0.178 28.418 28.738 -0.831 0.000 0.929 39 Q HN 0.189 nan 8.270 nan 0.000 0.453 40 R N 0.214 120.238 120.500 -0.794 0.000 2.075 40 R HA -0.192 4.148 4.340 0.000 0.000 0.232 40 R C 2.004 177.892 176.300 -0.686 0.000 1.126 40 R CA 1.734 57.046 56.100 -1.313 0.000 0.963 40 R CB 0.019 29.693 30.300 -1.044 0.000 0.858 40 R HN 0.136 nan 8.270 nan 0.000 0.435 41 E N 0.405 120.352 120.200 -0.421 0.000 2.028 41 E HA -0.136 4.214 4.350 0.000 0.000 0.191 41 E C 2.005 178.486 176.600 -0.199 0.000 0.988 41 E CA 1.452 57.698 56.400 -0.257 0.000 0.799 41 E CB -0.010 29.578 29.700 -0.188 0.000 0.755 41 E HN 0.204 nan 8.360 nan 0.000 0.447 42 R N -0.076 120.313 120.500 -0.185 0.000 2.094 42 R HA -0.129 4.211 4.340 0.000 0.000 0.239 42 R C 1.726 177.980 176.300 -0.078 0.000 1.137 42 R CA 1.739 57.773 56.100 -0.111 0.000 0.943 42 R CB -0.426 29.818 30.300 -0.092 0.000 0.850 42 R HN 0.222 nan 8.270 nan 0.000 0.433 43 N N -0.045 118.604 118.700 -0.085 0.000 2.467 43 N HA -0.009 4.731 4.740 0.000 0.000 0.184 43 N C -0.312 175.214 175.510 0.026 0.000 1.106 43 N CA 0.459 53.517 53.050 0.013 0.000 0.892 43 N CB 0.430 39.003 38.487 0.143 0.000 0.969 43 N HN -0.038 nan 8.380 nan 0.000 0.454 44 S N -0.014 115.650 115.700 -0.059 0.000 2.430 44 S HA 0.654 5.124 4.470 0.000 0.000 0.289 44 S C 0.707 175.293 174.600 -0.023 0.000 1.143 44 S CA -0.660 57.523 58.200 -0.028 0.000 1.067 44 S CB 1.417 64.560 63.200 -0.096 0.000 0.964 44 S HN 0.389 nan 8.310 nan 0.000 0.485 45 G N 2.089 110.891 108.800 0.003 0.000 3.137 45 G HA2 0.559 4.519 3.960 0.000 0.000 0.196 45 G HA3 0.559 4.519 3.960 0.000 0.000 0.196 45 G C -0.674 174.229 174.900 0.005 0.000 1.135 45 G CA -0.876 44.223 45.100 -0.001 0.000 0.803 45 G HN 0.604 nan 8.290 nan 0.000 0.619 46 I N 2.036 122.608 120.570 0.005 0.000 2.618 46 I HA 0.385 4.555 4.170 0.000 0.000 0.284 46 I C 1.246 177.369 176.117 0.010 0.000 1.146 46 I CA 1.387 62.690 61.300 0.006 0.000 1.425 46 I CB 0.077 38.080 38.000 0.004 0.000 1.383 46 I HN 1.134 nan 8.210 nan 0.000 0.562 47 G N 5.277 114.083 108.800 0.010 0.000 2.632 47 G HA2 -0.292 3.668 3.960 0.000 0.000 0.224 47 G HA3 -0.292 3.668 3.960 0.000 0.000 0.224 47 G C -0.291 174.620 174.900 0.018 0.000 1.341 47 G CA -0.387 44.721 45.100 0.012 0.000 0.880 47 G HN 0.837 nan 8.290 nan 0.000 0.566 48 N N 0.909 119.620 118.700 0.019 0.000 2.458 48 N HA 0.309 5.049 4.740 0.000 0.000 0.258 48 N C 0.439 175.971 175.510 0.038 0.000 1.219 48 N CA 0.596 53.660 53.050 0.024 0.000 0.902 48 N CB 0.487 38.984 38.487 0.016 0.000 1.076 48 N HN 0.415 nan 8.380 nan 0.000 0.455 49 D N 2.868 123.303 120.400 0.058 0.000 2.427 49 D HA 0.195 4.835 4.640 0.000 0.000 0.224 49 D C 1.318 177.673 176.300 0.091 0.000 1.157 49 D CA 0.438 54.502 54.000 0.106 0.000 0.828 49 D CB -0.425 40.472 40.800 0.161 0.000 0.974 49 D HN 0.760 nan 8.370 nan 0.000 0.498 50 G N 3.053 111.865 108.800 0.021 0.000 2.611 50 G HA2 -0.457 3.503 3.960 0.000 0.000 0.301 50 G HA3 -0.457 3.503 3.960 0.000 0.000 0.301 50 G C 1.199 176.037 174.900 -0.104 0.000 1.233 50 G CA 0.775 45.849 45.100 -0.043 0.000 0.993 50 G HN 0.404 nan 8.290 nan 0.000 0.553 51 K N 0.067 120.314 120.400 -0.255 0.000 2.160 51 K HA 0.019 4.339 4.320 0.000 0.000 0.206 51 K C 2.252 178.662 176.600 -0.317 0.000 1.047 51 K CA 2.367 58.446 56.287 -0.346 0.000 0.930 51 K CB -0.347 31.837 32.500 -0.527 0.000 0.720 51 K HN 0.469 nan 8.250 nan 0.000 0.450 52 F N 1.462 121.401 119.950 -0.020 0.000 2.802 52 F HA 0.069 4.596 4.527 -0.000 0.000 0.300 52 F C 1.729 177.517 175.800 -0.020 0.000 1.168 52 F CA 0.030 58.014 58.000 -0.027 0.000 1.433 52 F CB 0.333 39.309 39.000 -0.041 0.000 1.115 52 F HN 0.007 nan 8.300 nan 0.000 0.582 53 S N -0.930 114.826 115.700 0.093 0.000 2.535 53 S HA 0.086 4.556 4.470 0.000 0.000 0.214 53 S C 0.783 175.401 174.600 0.030 0.000 0.980 53 S CA -0.189 58.046 58.200 0.059 0.000 0.907 53 S CB 0.071 63.294 63.200 0.039 0.000 0.790 53 S HN 0.158 nan 8.310 nan 0.000 0.510 54 K N 1.632 122.040 120.400 0.014 0.000 2.138 54 K HA 0.373 4.693 4.320 0.000 0.000 0.251 54 K C -0.318 176.291 176.600 0.016 0.000 1.015 54 K CA -0.342 55.946 56.287 0.003 0.000 0.917 54 K CB 0.840 33.328 32.500 -0.019 0.000 1.021 54 K HN 0.015 nan 8.250 nan 0.000 0.485 55 V N -0.348 119.572 119.914 0.010 0.000 2.340 55 V HA 0.286 4.406 4.120 0.000 0.000 0.277 55 V C -2.420 173.680 176.094 0.009 0.000 1.017 55 V CA -2.113 60.195 62.300 0.014 0.000 0.820 55 V CB 0.195 32.025 31.823 0.012 0.000 1.028 55 V HN 0.605 nan 8.190 nan 0.000 0.436 56 P HA 0.610 nan 4.420 nan 0.000 0.267 56 P C 0.368 177.673 177.300 0.008 0.000 1.200 56 P CA 0.646 63.751 63.100 0.008 0.000 0.772 56 P CB 0.828 32.537 31.700 0.014 0.000 0.855 57 G N -0.697 108.106 108.800 0.005 0.000 2.489 57 G HA2 0.612 4.572 3.960 0.000 0.000 0.291 57 G HA3 0.612 4.572 3.960 0.000 0.000 0.291 57 G C -1.028 173.874 174.900 0.002 0.000 1.487 57 G CA 0.024 45.127 45.100 0.004 0.000 0.795 57 G HN 0.797 nan 8.290 nan 0.000 0.513 58 G N -0.347 108.453 108.800 0.001 0.000 2.316 58 G HA2 0.465 4.425 3.960 0.000 0.000 0.468 58 G HA3 0.465 4.425 3.960 0.000 0.000 0.468 58 G C -2.085 172.814 174.900 -0.001 0.000 1.523 58 G CA -0.493 44.607 45.100 0.000 0.000 0.972 58 G HN 0.770 nan 8.290 nan 0.000 0.667 59 D N 0.355 120.754 120.400 -0.002 0.000 2.970 59 D HA 0.401 5.041 4.640 0.000 0.000 0.230 59 D C -0.330 175.967 176.300 -0.004 0.000 1.276 59 D CA -0.647 53.350 54.000 -0.004 0.000 0.910 59 D CB 2.487 43.284 40.800 -0.006 0.000 1.590 59 D HN 0.414 nan 8.370 nan 0.000 0.551 60 K N 2.480 122.877 120.400 -0.005 0.000 2.237 60 K HA 0.239 4.559 4.320 0.000 0.000 0.270 60 K C -1.235 175.361 176.600 -0.007 0.000 1.015 60 K CA -1.309 54.975 56.287 -0.004 0.000 0.949 60 K CB 0.664 33.161 32.500 -0.004 0.000 0.976 60 K HN 0.068 nan 8.250 nan 0.000 0.472 61 P HA -0.137 nan 4.420 nan 0.000 0.217 61 P C -0.431 176.863 177.300 -0.010 0.000 1.148 61 P CA 1.249 64.346 63.100 -0.006 0.000 0.834 61 P CB 0.259 31.958 31.700 -0.002 0.000 0.783 62 T N 0.327 114.874 114.554 -0.011 0.000 2.912 62 T HA 0.354 4.704 4.350 0.000 0.000 0.299 62 T C -0.393 174.291 174.700 -0.027 0.000 1.052 62 T CA -0.788 61.300 62.100 -0.020 0.000 0.996 62 T CB 2.368 71.228 68.868 -0.013 0.000 1.070 62 T HN -0.153 nan 8.240 nan 0.000 0.465 63 K N 2.007 122.380 120.400 -0.046 0.000 2.156 63 K HA 0.519 4.839 4.320 0.000 0.000 0.250 63 K C -0.091 176.454 176.600 -0.092 0.000 0.955 63 K CA -0.860 55.393 56.287 -0.056 0.000 0.855 63 K CB 2.111 34.576 32.500 -0.059 0.000 1.101 63 K HN 0.448 nan 8.250 nan 0.000 0.434 64 K N 0.711 121.059 120.400 -0.087 0.000 2.138 64 K HA 0.132 4.452 4.320 0.000 0.000 0.251 64 K C 0.040 176.504 176.600 -0.225 0.000 1.015 64 K CA -0.082 56.125 56.287 -0.132 0.000 0.917 64 K CB 0.444 32.908 32.500 -0.060 0.000 1.021 64 K HN 0.367 nan 8.250 nan 0.000 0.485 65 T N 1.701 116.019 114.554 -0.394 0.000 2.799 65 T HA -0.010 4.340 4.350 0.000 0.000 0.296 65 T C -0.502 174.055 174.700 -0.238 0.000 0.947 65 T CA 0.224 62.019 62.100 -0.507 0.000 1.141 65 T CB 0.116 68.283 68.868 -1.167 0.000 0.891 65 T HN 0.379 nan 8.240 nan 0.000 0.533 66 D N 4.731 125.032 120.400 -0.165 0.000 2.462 66 D HA 0.421 5.061 4.640 0.000 0.000 0.249 66 D C -0.586 175.683 176.300 -0.053 0.000 1.117 66 D CA -0.331 53.628 54.000 -0.069 0.000 0.900 66 D CB -0.016 40.753 40.800 -0.052 0.000 1.039 66 D HN 0.363 nan 8.370 nan 0.000 0.516 67 L N 1.715 122.920 121.223 -0.030 0.000 2.301 67 L HA 0.587 4.927 4.340 0.000 0.000 0.264 67 L C 0.197 176.995 176.870 -0.120 0.000 1.016 67 L CA -1.092 53.693 54.840 -0.093 0.000 0.821 67 L CB 2.200 44.148 42.059 -0.185 0.000 1.346 67 L HN -0.038 nan 8.230 nan 0.000 0.429 68 K N 0.969 121.218 120.400 -0.251 0.000 2.376 68 K HA 0.456 4.776 4.320 0.000 0.000 0.257 68 K C -1.828 174.543 176.600 -0.382 0.000 0.939 68 K CA -0.585 55.588 56.287 -0.191 0.000 0.809 68 K CB 1.812 34.250 32.500 -0.104 0.000 1.121 68 K HN 0.302 nan 8.250 nan 0.000 0.425 69 Y N 2.378 122.573 120.300 -0.176 0.000 2.491 69 Y HA 0.285 4.835 4.550 0.000 0.000 0.334 69 Y C 0.253 176.164 175.900 0.018 0.000 0.969 69 Y CA -0.728 57.261 58.100 -0.184 0.000 1.241 69 Y CB 0.904 38.997 38.460 -0.611 0.000 1.105 69 Y HN 0.180 nan 8.280 nan 0.000 0.503 70 R N 2.022 122.604 120.500 0.136 0.000 2.229 70 R HA 0.296 4.636 4.340 0.000 0.000 0.328 70 R C -0.487 175.796 176.300 -0.027 0.000 1.009 70 R CA -0.612 55.539 56.100 0.085 0.000 0.864 70 R CB 1.240 31.528 30.300 -0.021 0.000 1.085 70 R HN 0.727 nan 8.270 nan 0.000 0.453 71 C N 3.055 122.279 119.300 -0.126 0.000 2.648 71 C HA 0.131 4.591 4.460 0.000 0.000 0.419 71 C C 2.068 176.870 174.990 -0.313 0.000 1.352 71 C CA -0.067 58.649 59.018 -0.503 0.000 1.816 71 C CB -0.303 27.289 27.740 -0.247 0.000 2.598 71 C HN 1.002 nan 8.230 nan 0.000 0.598 72 G N 2.908 111.496 108.800 -0.353 0.000 2.443 72 G HA2 -0.121 3.839 3.960 0.000 0.000 0.219 72 G HA3 -0.121 3.839 3.960 0.000 0.000 0.219 72 G C 1.416 176.239 174.900 -0.129 0.000 1.131 72 G CA 1.087 46.075 45.100 -0.186 0.000 0.775 72 G HN 0.907 nan 8.290 nan 0.000 0.547 73 E N -0.652 119.468 120.200 -0.134 0.000 2.134 73 E HA -0.055 4.295 4.350 0.000 0.000 0.194 73 E C 2.520 179.077 176.600 -0.073 0.000 0.937 73 E CA 0.655 57.004 56.400 -0.086 0.000 0.874 73 E CB -0.114 29.546 29.700 -0.068 0.000 0.853 73 E HN 0.368 nan 8.360 nan 0.000 0.471 74 C N -0.036 119.218 119.300 -0.076 0.000 2.472 74 C HA 0.417 4.877 4.460 0.000 0.000 0.278 74 C C 1.817 176.769 174.990 -0.063 0.000 1.447 74 C CA 0.311 59.295 59.018 -0.057 0.000 1.773 74 C CB -1.057 26.659 27.740 -0.040 0.000 1.793 74 C HN 0.639 nan 8.230 nan 0.000 0.544 75 G N 0.693 109.448 108.800 -0.074 0.000 2.166 75 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 75 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 75 G C -0.095 174.772 174.900 -0.055 0.000 0.986 75 G CA 0.608 45.668 45.100 -0.066 0.000 0.683 75 G HN 0.755 nan 8.290 nan 0.000 0.527 76 K N 0.288 120.660 120.400 -0.048 0.000 2.159 76 K HA 0.722 5.042 4.320 0.000 0.000 0.266 76 K C 0.537 177.196 176.600 0.098 0.000 0.975 76 K CA -0.015 56.237 56.287 -0.058 0.000 0.865 76 K CB 1.779 34.117 32.500 -0.269 0.000 1.087 76 K HN 0.384 nan 8.250 nan 0.000 0.446 77 A N 2.517 125.401 122.820 0.107 0.000 2.252 77 A HA 0.462 4.782 4.320 0.000 0.000 0.305 77 A C -0.658 177.149 177.584 0.370 0.000 1.097 77 A CA -0.399 51.760 52.037 0.203 0.000 0.849 77 A CB 0.469 19.523 19.000 0.090 0.000 1.142 77 A HN 0.961 nan 8.150 nan 0.000 0.499 78 H N -0.908 118.329 119.070 0.279 0.000 3.016 78 H HA 0.642 5.198 4.556 0.000 0.000 0.362 78 H C -2.042 173.436 175.328 0.250 0.000 1.233 78 H CA -0.904 55.288 56.048 0.239 0.000 1.124 78 H CB 0.620 30.455 29.762 0.122 0.000 1.850 78 H HN 0.509 nan 8.280 nan 0.000 0.549 79 L N 1.647 123.005 121.223 0.225 0.000 2.352 79 L HA 0.659 4.999 4.340 0.000 0.000 0.269 79 L C 0.287 177.280 176.870 0.204 0.000 1.034 79 L CA -0.884 54.070 54.840 0.190 0.000 0.806 79 L CB 1.620 43.771 42.059 0.154 0.000 1.244 79 L HN 0.533 nan 8.230 nan 0.000 0.447 80 R N 0.154 120.772 120.500 0.197 0.000 2.808 80 R HA 0.289 4.629 4.340 0.000 0.000 0.272 80 R C -1.108 175.300 176.300 0.180 0.000 0.995 80 R CA -0.988 55.199 56.100 0.145 0.000 0.917 80 R CB 2.383 32.693 30.300 0.017 0.000 1.217 80 R HN 0.556 nan 8.270 nan 0.000 0.471 81 E N 0.518 120.810 120.200 0.152 0.000 2.414 81 E HA 0.096 4.446 4.350 0.000 0.000 0.263 81 E C -0.230 176.515 176.600 0.242 0.000 1.000 81 E CA 0.047 56.541 56.400 0.157 0.000 0.914 81 E CB 0.727 30.503 29.700 0.127 0.000 0.948 81 E HN 0.681 nan 8.360 nan 0.000 0.444 82 G N 3.407 112.316 108.800 0.182 0.000 2.522 82 G HA2 0.427 4.387 3.960 0.000 0.000 0.304 82 G HA3 0.427 4.387 3.960 0.000 0.000 0.304 82 G C -1.463 173.588 174.900 0.251 0.000 1.210 82 G CA -0.691 44.499 45.100 0.151 0.000 0.960 82 G HN 0.693 nan 8.290 nan 0.000 0.497 83 W N -0.430 120.894 121.300 0.040 0.000 2.915 83 W HA 0.676 5.336 4.660 -0.000 0.000 0.337 83 W C -0.119 176.407 176.519 0.012 0.000 1.102 83 W CA -1.617 55.741 57.345 0.022 0.000 1.224 83 W CB 1.076 30.546 29.460 0.017 0.000 1.416 83 W HN 0.442 nan 8.180 nan 0.000 0.503 84 R N 2.602 123.159 120.500 0.095 0.000 2.486 84 R HA 0.348 4.688 4.340 0.000 0.000 0.303 84 R C -0.309 175.991 176.300 -0.001 0.000 0.958 84 R CA 0.759 56.863 56.100 0.008 0.000 1.077 84 R CB 0.082 30.413 30.300 0.052 0.000 0.921 84 R HN 0.630 nan 8.270 nan 0.000 0.406 85 A N 2.018 124.770 122.820 -0.113 0.000 2.429 85 A HA 0.434 4.754 4.320 0.000 0.000 0.289 85 A C 0.850 178.384 177.584 -0.083 0.000 1.043 85 A CA -0.462 51.521 52.037 -0.090 0.000 0.722 85 A CB 1.693 20.561 19.000 -0.219 0.000 1.243 85 A HN 0.765 nan 8.150 nan 0.000 0.415 86 G N 0.798 109.575 108.800 -0.038 0.000 2.432 86 G HA2 0.114 4.074 3.960 0.000 0.000 0.219 86 G HA3 0.114 4.074 3.960 0.000 0.000 0.219 86 G C 0.780 175.648 174.900 -0.054 0.000 1.135 86 G CA 1.069 46.146 45.100 -0.038 0.000 0.767 86 G HN 0.799 nan 8.290 nan 0.000 0.550 87 R N -1.522 118.939 120.500 -0.065 0.000 2.594 87 R HA 0.502 4.842 4.340 0.000 0.000 0.265 87 R C -2.384 173.845 176.300 -0.118 0.000 1.070 87 R CA -0.806 55.245 56.100 -0.083 0.000 0.909 87 R CB 1.431 31.696 30.300 -0.058 0.000 1.243 87 R HN 0.079 nan 8.270 nan 0.000 0.455 88 L N 2.850 123.966 121.223 -0.178 0.000 2.406 88 L HA 0.467 4.807 4.340 0.000 0.000 0.270 88 L C -1.203 175.427 176.870 -0.400 0.000 0.982 88 L CA -0.032 54.636 54.840 -0.287 0.000 0.843 88 L CB 1.768 43.604 42.059 -0.371 0.000 1.225 88 L HN 0.603 nan 8.230 nan 0.000 0.412 89 E N 4.248 124.239 120.200 -0.347 0.000 2.183 89 E HA 0.420 4.770 4.350 0.000 0.000 0.271 89 E C -1.297 175.096 176.600 -0.345 0.000 0.919 89 E CA -0.598 55.629 56.400 -0.289 0.000 0.781 89 E CB 1.747 31.385 29.700 -0.102 0.000 1.140 89 E HN 0.353 nan 8.360 nan 0.000 0.402 90 F N 1.321 121.288 119.950 0.028 0.000 2.379 90 F HA 0.188 4.715 4.527 -0.000 0.000 0.332 90 F C 0.871 176.695 175.800 0.040 0.000 1.096 90 F CA -0.657 57.367 58.000 0.041 0.000 1.105 90 F CB 0.925 39.947 39.000 0.036 0.000 1.189 90 F HN 0.150 nan 8.300 nan 0.000 0.515 91 Q N 3.189 123.137 119.800 0.246 0.000 2.390 91 Q HA 0.313 4.653 4.340 0.000 0.000 0.249 91 Q C -0.527 175.559 176.000 0.143 0.000 0.996 91 Q CA -0.405 55.488 55.803 0.150 0.000 0.899 91 Q CB 1.324 30.130 28.738 0.114 0.000 1.216 91 Q HN 0.729 nan 8.270 nan 0.000 0.465 92 E N 0.000 120.267 120.200 0.111 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.448 56.400 0.080 0.000 0.976 92 E CB 0.000 29.741 29.700 0.069 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440