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 3fxt_1_F DATA FIRST_RESID 42 DATA SEQUENCE QSMDLQGELD RFGGISVRLA RLDALDRLDA AAFQKGLQAA VQQWRSEGRT DATA SEQUENCE AVWLHIPILQ SRFIAPAASL GFCFHHAESD SSTLTLWLRE 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.214 42 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 42 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 42 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 43 S N 2.575 118.242 115.700 -0.055 0.000 2.531 43 S HA 0.451 4.921 4.470 0.000 0.000 0.279 43 S C 0.660 175.212 174.600 -0.079 0.000 1.305 43 S CA -0.547 57.606 58.200 -0.078 0.000 1.058 43 S CB 0.169 63.307 63.200 -0.104 0.000 0.899 43 S HN 0.290 nan 8.310 nan 0.000 0.493 44 M N 1.481 121.032 119.600 -0.081 0.000 2.235 44 M HA 0.411 4.891 4.480 0.000 0.000 0.351 44 M C -0.393 175.852 176.300 -0.091 0.000 1.178 44 M CA -0.527 54.734 55.300 -0.065 0.000 1.143 44 M CB 0.392 32.969 32.600 -0.039 0.000 1.530 44 M HN 0.515 nan 8.290 nan 0.000 0.461 45 D N 2.676 123.038 120.400 -0.064 0.000 2.383 45 D HA 0.169 4.809 4.640 0.000 0.000 0.252 45 D C 0.270 176.555 176.300 -0.024 0.000 1.166 45 D CA -0.226 53.736 54.000 -0.063 0.000 0.879 45 D CB 1.093 41.875 40.800 -0.031 0.000 1.164 45 D HN 0.677 nan 8.370 nan 0.000 0.462 46 L N 2.971 124.180 121.223 -0.022 0.000 2.341 46 L HA 0.064 4.405 4.340 0.000 0.000 0.214 46 L C 1.131 178.095 176.870 0.157 0.000 1.115 46 L CA 0.727 55.617 54.840 0.083 0.000 0.820 46 L CB -0.653 41.488 42.059 0.137 0.000 0.944 46 L HN 0.603 nan 8.230 nan 0.000 0.452 47 Q N -0.368 119.530 119.800 0.163 0.000 2.463 47 Q HA -0.164 4.176 4.340 0.000 0.000 0.299 47 Q C 0.614 176.723 176.000 0.183 0.000 1.353 47 Q CA 0.286 56.180 55.803 0.153 0.000 0.828 47 Q CB -2.123 26.670 28.738 0.091 0.000 1.157 47 Q HN 0.522 nan 8.270 nan 0.000 0.436 48 G N 0.510 109.475 108.800 0.275 0.000 2.539 48 G HA2 0.330 4.290 3.960 0.000 0.000 0.258 48 G HA3 0.330 4.290 3.960 0.000 0.000 0.258 48 G C -0.330 174.642 174.900 0.120 0.000 1.202 48 G CA -0.468 44.746 45.100 0.191 0.000 0.851 48 G HN 0.250 nan 8.290 nan 0.000 0.556 49 E N -0.570 119.678 120.200 0.081 0.000 2.227 49 E HA 0.240 4.590 4.350 0.000 0.000 0.282 49 E C -0.529 176.090 176.600 0.032 0.000 1.015 49 E CA -0.629 55.806 56.400 0.059 0.000 0.823 49 E CB 1.859 31.596 29.700 0.060 0.000 1.081 49 E HN 0.263 nan 8.360 nan 0.000 0.396 50 L N 3.812 125.048 121.223 0.022 0.000 2.326 50 L HA 0.210 4.550 4.340 0.000 0.000 0.278 50 L C -0.524 176.354 176.870 0.013 0.000 1.092 50 L CA 0.022 54.864 54.840 0.004 0.000 0.810 50 L CB 0.642 42.703 42.059 0.002 0.000 1.153 50 L HN 0.485 nan 8.230 nan 0.000 0.439 51 D N 2.959 123.376 120.400 0.029 0.000 2.442 51 D HA 0.308 4.948 4.640 0.000 0.000 0.254 51 D C 0.593 176.863 176.300 -0.050 0.000 1.069 51 D CA -0.661 53.346 54.000 0.010 0.000 1.017 51 D CB 0.567 41.416 40.800 0.081 0.000 1.172 51 D HN 0.539 nan 8.370 nan 0.000 0.561 52 R N -0.320 120.069 120.500 -0.185 0.000 2.307 52 R HA 0.026 4.366 4.340 0.000 0.000 0.199 52 R C 0.293 176.376 176.300 -0.361 0.000 1.000 52 R CA 0.496 56.424 56.100 -0.287 0.000 1.023 52 R CB -0.612 29.469 30.300 -0.366 0.000 0.908 52 R HN 0.338 nan 8.270 nan 0.000 0.473 53 F N 1.055 121.023 119.950 0.030 0.000 2.797 53 F HA 0.333 4.860 4.527 0.000 0.000 0.302 53 F C 1.571 177.377 175.800 0.010 0.000 1.130 53 F CA 0.434 58.461 58.000 0.045 0.000 1.387 53 F CB 0.252 39.309 39.000 0.096 0.000 1.107 53 F HN 0.322 nan 8.300 nan 0.000 0.577 54 G N 0.280 109.140 108.800 0.099 0.000 2.136 54 G HA2 -0.158 3.802 3.960 0.000 0.000 0.242 54 G HA3 -0.158 3.802 3.960 0.000 0.000 0.242 54 G C 0.582 175.471 174.900 -0.019 0.000 0.989 54 G CA -0.170 44.940 45.100 0.017 0.000 0.682 54 G HN 0.754 nan 8.290 nan 0.000 0.522 55 G N -0.854 107.990 108.800 0.074 0.000 2.451 55 G HA2 0.657 4.617 3.960 0.000 0.000 0.303 55 G HA3 0.657 4.617 3.960 0.000 0.000 0.303 55 G C -0.272 174.618 174.900 -0.017 0.000 1.166 55 G CA -0.805 44.328 45.100 0.055 0.000 0.884 55 G HN 0.375 nan 8.290 nan 0.000 0.514 56 I N 0.709 121.169 120.570 -0.183 0.000 2.406 56 I HA 0.325 4.495 4.170 0.000 0.000 0.290 56 I C -0.201 175.865 176.117 -0.085 0.000 0.999 56 I CA -0.634 60.490 61.300 -0.294 0.000 1.124 56 I CB 1.501 38.941 38.000 -0.933 0.000 1.289 56 I HN 0.217 nan 8.210 nan 0.000 0.441 57 S N 5.282 121.021 115.700 0.064 0.000 2.456 57 S HA 0.601 5.071 4.470 0.000 0.000 0.316 57 S C -0.160 174.528 174.600 0.147 0.000 1.089 57 S CA -0.548 57.764 58.200 0.188 0.000 1.101 57 S CB 1.886 65.247 63.200 0.268 0.000 0.995 57 S HN 0.305 nan 8.310 nan 0.000 0.468 58 V N 4.521 124.524 119.914 0.148 0.000 2.435 58 V HA 0.500 4.620 4.120 0.000 0.000 0.290 58 V C 0.002 176.219 176.094 0.204 0.000 1.030 58 V CA -0.757 61.647 62.300 0.174 0.000 0.881 58 V CB 1.484 33.426 31.823 0.199 0.000 0.983 58 V HN 0.730 nan 8.190 nan 0.000 0.445 59 R N 4.261 124.870 120.500 0.182 0.000 2.337 59 R HA 0.412 4.752 4.340 0.000 0.000 0.319 59 R C 0.351 176.707 176.300 0.092 0.000 0.954 59 R CA -0.746 55.459 56.100 0.174 0.000 0.840 59 R CB 1.394 31.779 30.300 0.142 0.000 1.164 59 R HN 0.529 nan 8.270 nan 0.000 0.472 60 L N 2.097 123.355 121.223 0.058 0.000 2.191 60 L HA -0.115 4.225 4.340 0.000 0.000 0.212 60 L C 2.207 179.095 176.870 0.029 0.000 1.103 60 L CA 1.677 56.504 54.840 -0.021 0.000 0.769 60 L CB -1.001 41.015 42.059 -0.072 0.000 0.908 60 L HN 0.765 nan 8.230 nan 0.000 0.438 61 A N -0.278 122.577 122.820 0.058 0.000 2.019 61 A HA -0.197 4.123 4.320 0.000 0.000 0.219 61 A C 2.436 180.046 177.584 0.043 0.000 1.164 61 A CA 1.272 53.340 52.037 0.053 0.000 0.644 61 A CB -0.288 18.743 19.000 0.050 0.000 0.805 61 A HN 0.381 nan 8.150 nan 0.000 0.449 62 R N -1.765 118.762 120.500 0.045 0.000 2.105 62 R HA 0.150 4.490 4.340 0.000 0.000 0.214 62 R C 2.013 178.335 176.300 0.037 0.000 1.091 62 R CA 0.879 57.004 56.100 0.041 0.000 1.007 62 R CB -0.444 29.885 30.300 0.048 0.000 0.912 62 R HN 0.433 nan 8.270 nan 0.000 0.450 63 L N 1.186 122.429 121.223 0.033 0.000 2.156 63 L HA -0.054 4.286 4.340 0.000 0.000 0.208 63 L C 0.236 177.114 176.870 0.012 0.000 1.095 63 L CA 1.769 56.623 54.840 0.023 0.000 0.770 63 L CB 0.121 42.191 42.059 0.018 0.000 0.914 63 L HN 0.003 nan 8.230 nan 0.000 0.439 64 D N -1.349 119.058 120.400 0.012 0.000 2.739 64 D HA 0.334 4.974 4.640 0.000 0.000 0.335 64 D C 1.133 177.466 176.300 0.055 0.000 1.216 64 D CA 0.522 54.546 54.000 0.039 0.000 0.808 64 D CB 0.724 41.558 40.800 0.057 0.000 1.121 64 D HN 0.199 nan 8.370 nan 0.000 0.499 65 A N 0.830 123.676 122.820 0.042 0.000 1.972 65 A HA -0.044 4.276 4.320 0.000 0.000 0.219 65 A C 1.808 179.416 177.584 0.039 0.000 1.169 65 A CA 0.855 52.916 52.037 0.039 0.000 0.635 65 A CB -0.234 18.785 19.000 0.032 0.000 0.810 65 A HN 0.535 nan 8.150 nan 0.000 0.446 66 L N -1.040 120.208 121.223 0.041 0.000 2.592 66 L HA 0.077 4.417 4.340 0.000 0.000 0.227 66 L C 0.336 177.231 176.870 0.042 0.000 1.127 66 L CA 0.247 55.108 54.840 0.036 0.000 0.884 66 L CB -0.220 41.858 42.059 0.032 0.000 1.065 66 L HN 0.351 nan 8.230 nan 0.000 0.457 67 D N 1.318 121.754 120.400 0.059 0.000 2.705 67 D HA -0.211 4.429 4.640 0.000 0.000 0.240 67 D C 0.905 177.241 176.300 0.059 0.000 1.137 67 D CA 0.659 54.699 54.000 0.066 0.000 0.677 67 D CB -0.377 40.443 40.800 0.034 0.000 1.049 67 D HN 0.334 nan 8.370 nan 0.000 0.427 68 R N -0.635 119.913 120.500 0.081 0.000 2.509 68 R HA 0.216 4.556 4.340 0.000 0.000 0.297 68 R C 0.449 176.810 176.300 0.103 0.000 0.951 68 R CA -0.626 55.516 56.100 0.070 0.000 1.103 68 R CB 0.658 30.990 30.300 0.053 0.000 1.283 68 R HN 0.153 nan 8.270 nan 0.000 0.534 69 L N 1.861 123.189 121.223 0.176 0.000 2.349 69 L HA 0.208 4.548 4.340 0.000 0.000 0.275 69 L C -0.343 176.705 176.870 0.296 0.000 1.115 69 L CA -0.187 54.790 54.840 0.227 0.000 0.820 69 L CB 1.010 43.204 42.059 0.225 0.000 1.135 69 L HN -0.078 nan 8.230 nan 0.000 0.445 70 D N 3.232 123.767 120.400 0.225 0.000 2.350 70 D HA 0.360 5.000 4.640 0.000 0.000 0.249 70 D C 0.983 177.483 176.300 0.333 0.000 1.119 70 D CA 0.587 54.705 54.000 0.197 0.000 0.886 70 D CB 1.738 42.611 40.800 0.123 0.000 1.195 70 D HN 0.750 nan 8.370 nan 0.000 0.437 71 A N 3.781 126.758 122.820 0.262 0.000 1.883 71 A HA -0.079 4.241 4.320 0.000 0.000 0.217 71 A C 2.120 179.894 177.584 0.317 0.000 1.186 71 A CA 1.968 54.219 52.037 0.357 0.000 0.624 71 A CB -1.081 17.998 19.000 0.132 0.000 0.822 71 A HN 0.691 nan 8.150 nan 0.000 0.444 72 A N -0.315 122.613 122.820 0.179 0.000 1.933 72 A HA 0.189 4.509 4.320 0.000 0.000 0.218 72 A C 2.488 180.134 177.584 0.103 0.000 1.175 72 A CA 2.028 54.136 52.037 0.118 0.000 0.628 72 A CB -0.940 18.103 19.000 0.071 0.000 0.814 72 A HN 1.041 nan 8.150 nan 0.000 0.444 73 A N -1.083 121.811 122.820 0.123 0.000 1.898 73 A HA -0.010 4.310 4.320 0.000 0.000 0.216 73 A C 2.027 179.659 177.584 0.081 0.000 1.181 73 A CA 1.540 53.627 52.037 0.085 0.000 0.620 73 A CB -0.729 18.325 19.000 0.090 0.000 0.819 73 A HN 0.701 nan 8.150 nan 0.000 0.442 74 F N 0.727 120.691 119.950 0.023 0.000 2.095 74 F HA -0.238 4.289 4.527 0.000 0.000 0.298 74 F C 2.431 178.197 175.800 -0.056 0.000 1.104 74 F CA 2.351 60.305 58.000 -0.077 0.000 1.232 74 F CB -0.474 38.417 39.000 -0.182 0.000 0.987 74 F HN 0.400 nan 8.300 nan 0.000 0.475 75 Q N 0.537 120.293 119.800 -0.074 0.000 2.096 75 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 75 Q C 2.433 178.306 176.000 -0.212 0.000 0.982 75 Q CA 2.064 57.762 55.803 -0.175 0.000 0.850 75 Q CB -0.315 28.433 28.738 0.016 0.000 0.901 75 Q HN 0.516 nan 8.270 nan 0.000 0.422 76 K N -0.678 119.645 120.400 -0.129 0.000 2.032 76 K HA -0.147 4.173 4.320 0.000 0.000 0.209 76 K C 1.991 178.480 176.600 -0.186 0.000 1.048 76 K CA 1.421 57.636 56.287 -0.120 0.000 0.927 76 K CB -0.471 31.988 32.500 -0.069 0.000 0.712 76 K HN 0.364 nan 8.250 nan 0.000 0.441 77 G N 1.484 110.145 108.800 -0.232 0.000 2.440 77 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 77 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 77 G C 1.395 176.066 174.900 -0.382 0.000 1.154 77 G CA 0.976 45.907 45.100 -0.281 0.000 0.767 77 G HN 0.316 nan 8.290 nan 0.000 0.552 78 L N 0.228 121.133 121.223 -0.529 0.000 2.072 78 L HA 0.052 4.392 4.340 0.000 0.000 0.205 78 L C 2.816 179.533 176.870 -0.255 0.000 1.079 78 L CA 2.359 56.918 54.840 -0.468 0.000 0.752 78 L CB -0.637 41.024 42.059 -0.663 0.000 0.906 78 L HN 0.406 nan 8.230 nan 0.000 0.436 79 Q N -0.669 119.006 119.800 -0.208 0.000 2.096 79 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 79 Q C 2.071 177.975 176.000 -0.161 0.000 0.982 79 Q CA 2.123 57.850 55.803 -0.126 0.000 0.850 79 Q CB -0.199 28.479 28.738 -0.100 0.000 0.901 79 Q HN 0.655 nan 8.270 nan 0.000 0.422 80 A N 0.372 123.066 122.820 -0.210 0.000 1.929 80 A HA 0.003 4.324 4.320 0.000 0.000 0.216 80 A C 2.239 179.617 177.584 -0.343 0.000 1.176 80 A CA 1.370 53.272 52.037 -0.225 0.000 0.628 80 A CB -0.811 18.068 19.000 -0.201 0.000 0.816 80 A HN 0.545 nan 8.150 nan 0.000 0.444 81 A N -0.417 122.101 122.820 -0.503 0.000 1.902 81 A HA -0.002 4.318 4.320 0.000 0.000 0.217 81 A C 2.202 179.163 177.584 -1.039 0.000 1.181 81 A CA 1.721 53.161 52.037 -0.995 0.000 0.623 81 A CB -0.964 17.283 19.000 -1.254 0.000 0.818 81 A HN 0.365 nan 8.150 nan 0.000 0.443 82 V N 0.371 120.041 119.914 -0.406 0.000 2.332 82 V HA -0.312 3.808 4.120 0.000 0.000 0.248 82 V C 2.792 178.865 176.094 -0.035 0.000 1.055 82 V CA 2.183 64.506 62.300 0.037 0.000 1.038 82 V CB -0.778 31.116 31.823 0.119 0.000 0.651 82 V HN 0.585 nan 8.190 nan 0.000 0.450 83 Q N -0.723 119.000 119.800 -0.128 0.000 2.020 83 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 83 Q C 2.331 178.264 176.000 -0.111 0.000 0.982 83 Q CA 1.437 57.180 55.803 -0.099 0.000 0.838 83 Q CB -0.596 28.078 28.738 -0.107 0.000 0.899 83 Q HN 0.532 nan 8.270 nan 0.000 0.423 84 Q N -0.301 119.368 119.800 -0.220 0.000 2.112 84 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 84 Q C 1.825 177.779 176.000 -0.076 0.000 0.987 84 Q CA 1.299 56.975 55.803 -0.211 0.000 0.858 84 Q CB -0.225 28.285 28.738 -0.379 0.000 0.905 84 Q HN 0.491 nan 8.270 nan 0.000 0.420 85 W N 0.647 121.917 121.300 -0.049 0.000 2.409 85 W HA -0.010 4.650 4.660 0.000 0.000 0.299 85 W C 2.213 178.686 176.519 -0.077 0.000 1.203 85 W CA 0.514 57.824 57.345 -0.059 0.000 1.298 85 W CB -0.675 28.746 29.460 -0.064 0.000 1.127 85 W HN 0.255 nan 8.180 nan 0.000 0.528 86 R N 0.543 121.128 120.500 0.141 0.000 2.091 86 R HA -0.155 4.185 4.340 0.000 0.000 0.238 86 R C 2.379 178.690 176.300 0.018 0.000 1.136 86 R CA 2.145 58.267 56.100 0.037 0.000 0.959 86 R CB -0.990 29.311 30.300 0.002 0.000 0.856 86 R HN 0.138 nan 8.270 nan 0.000 0.437 87 S N 0.717 116.426 115.700 0.015 0.000 2.402 87 S HA -0.110 4.360 4.470 0.000 0.000 0.229 87 S C 1.607 176.216 174.600 0.016 0.000 1.021 87 S CA 0.924 59.125 58.200 0.002 0.000 0.974 87 S CB -0.020 63.171 63.200 -0.015 0.000 0.800 87 S HN 0.330 nan 8.310 nan 0.000 0.484 88 E N 0.804 121.032 120.200 0.046 0.000 2.409 88 E HA 0.139 4.489 4.350 0.000 0.000 0.198 88 E C 1.249 177.866 176.600 0.028 0.000 1.024 88 E CA 0.287 56.720 56.400 0.054 0.000 0.861 88 E CB -0.449 29.321 29.700 0.117 0.000 0.788 88 E HN 0.786 nan 8.360 nan 0.000 0.521 89 G N 1.801 110.608 108.800 0.012 0.000 2.137 89 G HA2 -0.247 3.713 3.960 0.000 0.000 0.237 89 G HA3 -0.247 3.713 3.960 0.000 0.000 0.237 89 G C 0.078 174.947 174.900 -0.052 0.000 1.002 89 G CA -0.185 44.903 45.100 -0.021 0.000 0.702 89 G HN -0.024 nan 8.290 nan 0.000 0.515 90 R N -0.203 120.266 120.500 -0.052 0.000 2.679 90 R HA 0.520 4.860 4.340 0.000 0.000 0.269 90 R C 1.507 177.666 176.300 -0.235 0.000 1.076 90 R CA 0.339 56.367 56.100 -0.121 0.000 1.160 90 R CB -0.019 30.201 30.300 -0.134 0.000 1.054 90 R HN 0.160 nan 8.270 nan 0.000 0.507 91 T N -0.144 114.227 114.554 -0.305 0.000 2.939 91 T HA 0.207 4.558 4.350 0.000 0.000 0.254 91 T C 0.429 174.633 174.700 -0.826 0.000 1.041 91 T CA 1.222 63.000 62.100 -0.538 0.000 1.142 91 T CB 0.201 68.830 68.868 -0.398 0.000 0.874 91 T HN 0.722 nan 8.240 nan 0.000 0.452 92 A N 0.067 122.525 122.820 -0.603 0.000 2.601 92 A HA 0.662 4.982 4.320 0.000 0.000 0.291 92 A C -1.860 175.302 177.584 -0.703 0.000 1.075 92 A CA -0.680 50.939 52.037 -0.697 0.000 0.671 92 A CB 1.177 19.761 19.000 -0.692 0.000 1.277 92 A HN 0.052 nan 8.150 nan 0.000 0.417 93 V N -0.096 119.331 119.914 -0.811 0.000 2.604 93 V HA 0.633 4.753 4.120 0.000 0.000 0.305 93 V C -1.389 174.278 176.094 -0.711 0.000 1.043 93 V CA -0.308 61.605 62.300 -0.644 0.000 0.888 93 V CB 1.440 33.118 31.823 -0.242 0.000 0.995 93 V HN 0.833 nan 8.190 nan 0.000 0.429 94 W N 4.661 125.920 121.300 -0.068 0.000 2.532 94 W HA 0.784 5.444 4.660 0.000 0.000 0.321 94 W C -0.769 175.637 176.519 -0.187 0.000 1.037 94 W CA -0.617 56.661 57.345 -0.111 0.000 1.220 94 W CB 1.253 30.594 29.460 -0.197 0.000 1.361 94 W HN 0.274 nan 8.180 nan 0.000 0.468 95 L N 4.977 126.198 121.223 -0.004 0.000 2.298 95 L HA 0.388 4.728 4.340 0.000 0.000 0.284 95 L C -0.237 176.553 176.870 -0.134 0.000 1.013 95 L CA -1.012 53.787 54.840 -0.069 0.000 0.824 95 L CB 0.842 42.840 42.059 -0.102 0.000 1.221 95 L HN 0.413 nan 8.230 nan 0.000 0.418 96 H N 5.373 124.530 119.070 0.145 0.000 2.552 96 H HA 0.488 5.044 4.556 0.000 0.000 0.311 96 H C -0.483 174.900 175.328 0.093 0.000 1.071 96 H CA -0.299 55.830 56.048 0.135 0.000 1.307 96 H CB 1.965 31.799 29.762 0.119 0.000 1.416 96 H HN 0.456 nan 8.280 nan 0.000 0.464 97 I N 5.730 126.423 120.570 0.205 0.000 2.448 97 I HA 0.208 4.378 4.170 0.000 0.000 0.281 97 I C -2.407 173.795 176.117 0.142 0.000 1.027 97 I CA -2.097 59.290 61.300 0.145 0.000 1.111 97 I CB 2.144 40.217 38.000 0.122 0.000 1.236 97 I HN 0.212 nan 8.210 nan 0.000 0.452 98 P HA 0.074 nan 4.420 nan 0.000 0.265 98 P C 1.058 178.399 177.300 0.068 0.000 1.187 98 P CA 0.145 63.296 63.100 0.086 0.000 0.766 98 P CB 1.120 32.861 31.700 0.070 0.000 0.820 99 I N 2.721 123.324 120.570 0.055 0.000 2.264 99 I HA -0.246 3.925 4.170 0.000 0.000 0.248 99 I C 1.595 177.718 176.117 0.010 0.000 1.111 99 I CA 1.526 62.850 61.300 0.039 0.000 1.382 99 I CB -0.042 37.974 38.000 0.028 0.000 1.060 99 I HN 0.317 nan 8.210 nan 0.000 0.418 100 L N -0.189 121.035 121.223 0.001 0.000 2.456 100 L HA -0.140 4.200 4.340 0.000 0.000 0.224 100 L C 1.478 178.308 176.870 -0.067 0.000 1.148 100 L CA 0.740 55.565 54.840 -0.026 0.000 0.825 100 L CB -0.343 41.707 42.059 -0.015 0.000 0.937 100 L HN 0.348 nan 8.230 nan 0.000 0.450 101 Q N -1.304 118.461 119.800 -0.057 0.000 2.201 101 Q HA 0.110 4.450 4.340 0.000 0.000 0.236 101 Q C 1.445 177.316 176.000 -0.216 0.000 0.857 101 Q CA -0.243 55.465 55.803 -0.159 0.000 1.025 101 Q CB 0.621 29.385 28.738 0.044 0.000 1.124 101 Q HN 0.215 nan 8.270 nan 0.000 0.473 102 S N 0.882 116.505 115.700 -0.128 0.000 2.555 102 S HA -0.119 4.351 4.470 0.000 0.000 0.230 102 S C 1.711 176.228 174.600 -0.140 0.000 0.978 102 S CA 0.429 58.589 58.200 -0.066 0.000 0.934 102 S CB -0.089 63.118 63.200 0.012 0.000 0.766 102 S HN 0.513 nan 8.310 nan 0.000 0.533 103 R N 0.492 120.805 120.500 -0.311 0.000 2.200 103 R HA -0.100 4.240 4.340 0.000 0.000 0.234 103 R C 0.878 177.019 176.300 -0.266 0.000 1.127 103 R CA 1.423 57.329 56.100 -0.323 0.000 0.989 103 R CB -0.785 29.251 30.300 -0.440 0.000 0.869 103 R HN 0.342 nan 8.270 nan 0.000 0.459 104 F N 1.028 120.912 119.950 -0.110 0.000 2.661 104 F HA 0.203 4.730 4.527 0.000 0.000 0.298 104 F C 1.888 177.657 175.800 -0.051 0.000 1.137 104 F CA -0.310 57.593 58.000 -0.162 0.000 1.454 104 F CB -0.194 38.441 39.000 -0.609 0.000 1.103 104 F HN -0.076 nan 8.300 nan 0.000 0.577 105 I N -0.205 120.411 120.570 0.078 0.000 2.193 105 I HA -0.216 3.955 4.170 0.000 0.000 0.240 105 I C 2.667 178.795 176.117 0.018 0.000 1.084 105 I CA 1.142 62.451 61.300 0.014 0.000 1.365 105 I CB -0.777 37.208 38.000 -0.025 0.000 1.064 105 I HN 0.068 nan 8.210 nan 0.000 0.410 106 A N 1.252 124.093 122.820 0.036 0.000 1.883 106 A HA -0.135 4.185 4.320 0.000 0.000 0.217 106 A C 0.053 177.680 177.584 0.071 0.000 1.186 106 A CA 1.875 53.938 52.037 0.044 0.000 0.624 106 A CB -1.990 17.035 19.000 0.043 0.000 0.822 106 A HN 0.254 nan 8.150 nan 0.000 0.444 107 P HA -0.185 nan 4.420 nan 0.000 0.215 107 P C 1.806 179.178 177.300 0.119 0.000 1.157 107 P CA 2.161 65.340 63.100 0.131 0.000 0.874 107 P CB -0.171 31.664 31.700 0.225 0.000 0.790 108 A N -0.195 122.702 122.820 0.129 0.000 1.940 108 A HA -0.166 4.154 4.320 0.000 0.000 0.219 108 A C 2.321 180.019 177.584 0.191 0.000 1.176 108 A CA 2.241 54.313 52.037 0.057 0.000 0.631 108 A CB -1.630 17.268 19.000 -0.171 0.000 0.814 108 A HN 0.205 nan 8.150 nan 0.000 0.446 109 A N 0.370 123.257 122.820 0.112 0.000 1.933 109 A HA -0.091 4.229 4.320 0.000 0.000 0.218 109 A C 2.504 180.148 177.584 0.099 0.000 1.175 109 A CA 2.295 54.392 52.037 0.100 0.000 0.628 109 A CB -1.014 18.002 19.000 0.028 0.000 0.814 109 A HN 1.037 nan 8.150 nan 0.000 0.444 110 S N 0.339 116.090 115.700 0.086 0.000 2.370 110 S HA -0.105 4.366 4.470 0.000 0.000 0.226 110 S C 1.542 176.188 174.600 0.076 0.000 1.033 110 S CA 1.517 59.757 58.200 0.067 0.000 1.011 110 S CB -0.767 62.466 63.200 0.055 0.000 0.852 110 S HN 0.443 nan 8.310 nan 0.000 0.457 111 L N 1.384 122.678 121.223 0.119 0.000 2.675 111 L HA 0.283 4.623 4.340 0.000 0.000 0.239 111 L C 1.825 178.765 176.870 0.116 0.000 1.151 111 L CA 0.355 55.272 54.840 0.128 0.000 0.905 111 L CB -0.868 41.300 42.059 0.182 0.000 1.057 111 L HN 0.682 nan 8.230 nan 0.000 0.435 112 G N -0.974 107.884 108.800 0.095 0.000 2.176 112 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 112 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 112 G C 0.144 175.014 174.900 -0.050 0.000 0.986 112 G CA -0.595 44.506 45.100 0.001 0.000 0.643 112 G HN 0.154 nan 8.290 nan 0.000 0.522 113 F N 0.561 120.499 119.950 -0.021 0.000 2.450 113 F HA 0.585 5.112 4.527 0.000 0.000 0.339 113 F C 1.303 177.068 175.800 -0.058 0.000 1.146 113 F CA -0.100 57.877 58.000 -0.038 0.000 1.267 113 F CB 0.852 39.831 39.000 -0.036 0.000 1.178 113 F HN 0.149 nan 8.300 nan 0.000 0.585 114 C N 2.093 121.464 119.300 0.119 0.000 2.971 114 C HA 0.516 4.976 4.460 0.000 0.000 0.310 114 C C -0.545 174.504 174.990 0.098 0.000 1.285 114 C CA -1.233 57.827 59.018 0.070 0.000 1.593 114 C CB 1.336 29.137 27.740 0.101 0.000 2.076 114 C HN 0.500 nan 8.230 nan 0.000 0.472 115 F N 1.250 121.304 119.950 0.174 0.000 2.484 115 F HA 0.203 4.730 4.527 0.000 0.000 0.360 115 F C 1.287 177.235 175.800 0.247 0.000 1.101 115 F CA 0.513 58.626 58.000 0.188 0.000 1.251 115 F CB 0.396 39.466 39.000 0.116 0.000 1.132 115 F HN 0.773 nan 8.300 nan 0.000 0.570 116 H N 1.534 120.858 119.070 0.424 0.000 2.476 116 H HA 0.175 4.731 4.556 0.000 0.000 0.292 116 H C -0.293 175.265 175.328 0.383 0.000 1.019 116 H CA 1.013 57.287 56.048 0.377 0.000 1.330 116 H CB 0.397 30.427 29.762 0.448 0.000 1.451 116 H HN 0.568 nan 8.280 nan 0.000 0.535 117 H N -0.769 118.416 119.070 0.190 0.000 3.112 117 H HA 0.533 5.089 4.556 0.000 0.000 0.347 117 H C -1.917 173.483 175.328 0.119 0.000 1.188 117 H CA -0.194 55.880 56.048 0.043 0.000 1.240 117 H CB 1.609 31.362 29.762 -0.014 0.000 1.920 117 H HN 0.307 nan 8.280 nan 0.000 0.535 118 A N 3.717 126.288 122.820 -0.415 0.000 2.402 118 A HA 0.494 4.814 4.320 0.000 0.000 0.291 118 A C -1.160 176.188 177.584 -0.393 0.000 1.051 118 A CA -0.560 51.313 52.037 -0.274 0.000 0.716 118 A CB 1.748 20.546 19.000 -0.336 0.000 1.223 118 A HN 0.684 nan 8.150 nan 0.000 0.425 119 E N 2.289 122.375 120.200 -0.190 0.000 2.321 119 E HA 0.550 4.900 4.350 0.000 0.000 0.281 119 E C 0.275 176.860 176.600 -0.025 0.000 0.910 119 E CA 0.285 56.609 56.400 -0.126 0.000 0.770 119 E CB 1.648 31.315 29.700 -0.055 0.000 1.225 119 E HN 1.406 nan 8.360 nan 0.000 0.417 120 S N 3.283 118.964 115.700 -0.031 0.000 4.155 120 S HA -0.284 4.187 4.470 0.000 0.000 0.604 120 S C 0.435 175.037 174.600 0.003 0.000 1.871 120 S CA 2.019 60.215 58.200 -0.007 0.000 4.248 120 S CB -1.338 61.869 63.200 0.011 0.000 0.206 120 S HN 0.928 nan 8.310 nan 0.000 0.460 121 D N 1.688 122.100 120.400 0.021 0.000 2.462 121 D HA 0.438 5.079 4.640 0.000 0.000 0.221 121 D C 0.206 176.535 176.300 0.049 0.000 1.173 121 D CA 0.932 54.948 54.000 0.027 0.000 0.831 121 D CB 0.121 40.935 40.800 0.024 0.000 1.001 121 D HN 0.838 nan 8.370 nan 0.000 0.499 122 S N -1.044 114.697 115.700 0.067 0.000 2.615 122 S HA 0.696 5.166 4.470 0.000 0.000 0.269 122 S C -0.853 173.831 174.600 0.141 0.000 1.161 122 S CA -0.627 57.639 58.200 0.109 0.000 0.817 122 S CB 1.662 64.938 63.200 0.126 0.000 1.131 122 S HN 0.288 nan 8.310 nan 0.000 0.467 123 S N 0.007 115.830 115.700 0.205 0.000 2.632 123 S HA 0.861 5.331 4.470 0.000 0.000 0.289 123 S C -1.055 173.749 174.600 0.340 0.000 1.115 123 S CA -0.755 57.613 58.200 0.281 0.000 0.889 123 S CB 1.618 65.050 63.200 0.388 0.000 1.116 123 S HN 0.890 nan 8.310 nan 0.000 0.486 124 T N 2.149 116.948 114.554 0.408 0.000 2.841 124 T HA 0.552 4.902 4.350 0.000 0.000 0.285 124 T C -0.536 174.400 174.700 0.393 0.000 0.991 124 T CA -0.574 61.747 62.100 0.367 0.000 0.966 124 T CB 0.614 69.762 68.868 0.467 0.000 0.962 124 T HN 0.569 nan 8.240 nan 0.000 0.438 125 L N 1.886 123.261 121.223 0.253 0.000 2.352 125 L HA 0.844 5.184 4.340 0.000 0.000 0.269 125 L C 0.453 177.540 176.870 0.361 0.000 1.034 125 L CA -0.876 54.121 54.840 0.262 0.000 0.806 125 L CB 1.859 43.987 42.059 0.114 0.000 1.244 125 L HN 0.528 nan 8.230 nan 0.000 0.447 126 T N 1.464 116.220 114.554 0.337 0.000 2.916 126 T HA 0.612 4.962 4.350 0.000 0.000 0.305 126 T C -1.791 172.761 174.700 -0.247 0.000 1.119 126 T CA -0.407 61.705 62.100 0.019 0.000 1.008 126 T CB 1.609 70.401 68.868 -0.127 0.000 1.129 126 T HN 0.351 nan 8.240 nan 0.000 0.480 127 L N 4.992 125.822 121.223 -0.654 0.000 2.404 127 L HA 0.602 4.943 4.340 0.000 0.000 0.272 127 L C -1.117 175.470 176.870 -0.471 0.000 0.980 127 L CA -0.651 53.723 54.840 -0.776 0.000 0.836 127 L CB 1.480 42.647 42.059 -1.487 0.000 1.238 127 L HN 0.792 nan 8.230 nan 0.000 0.408 128 W N 6.909 127.944 121.300 -0.441 0.000 2.287 128 W HA 0.288 4.948 4.660 0.000 0.000 0.313 128 W C -0.393 175.976 176.519 -0.249 0.000 1.267 128 W CA -0.418 56.730 57.345 -0.328 0.000 1.201 128 W CB 1.547 30.877 29.460 -0.217 0.000 1.196 128 W HN 0.655 nan 8.180 nan 0.000 0.536 129 L N 4.622 125.443 121.223 -0.670 0.000 2.500 129 L HA 0.191 4.531 4.340 0.000 0.000 0.219 129 L C 1.645 178.275 176.870 -0.400 0.000 1.057 129 L CA -0.028 54.555 54.840 -0.429 0.000 0.854 129 L CB -0.375 41.468 42.059 -0.360 0.000 1.078 129 L HN 0.312 nan 8.230 nan 0.000 0.480 130 R N 1.263 121.351 120.500 -0.686 0.000 2.734 130 R HA 0.046 4.386 4.340 0.000 0.000 0.266 130 R C -0.076 176.213 176.300 -0.018 0.000 1.044 130 R CA 0.050 55.954 56.100 -0.326 0.000 1.128 130 R CB 0.677 30.769 30.300 -0.347 0.000 1.010 130 R HN -0.002 nan 8.270 nan 0.000 0.461 131 E N 0.000 120.217 120.200 0.029 0.000 2.725 131 E HA 0.000 4.350 4.350 0.000 0.000 0.291 131 E CA 0.000 56.441 56.400 0.069 0.000 0.976 131 E CB 0.000 29.716 29.700 0.027 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440