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 3o39_1_B DATA FIRST_RESID 29 DATA SEQUENCE FKDLNLTDAQ KQQIREIXKG QRDQXKRPPL EERRAXHDII ASDTFDKAKA DATA SEQUENCE EAQIAKXEEQ RKANXLAHXE TQNKIYNILT PEQKKQFNAN FEKRLT 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 29 F HA 0.000 nan 4.527 nan 0.000 0.279 29 F C 0.000 175.775 175.800 -0.041 0.000 0.967 29 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 29 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 30 K N 2.387 123.026 120.400 0.398 0.000 2.889 30 K HA 0.356 4.679 4.320 0.005 0.000 0.252 30 K C -1.334 175.362 176.600 0.160 0.000 1.308 30 K CA -0.036 56.316 56.287 0.107 0.000 0.952 30 K CB 0.468 32.919 32.500 -0.082 0.000 1.341 30 K HN 0.381 nan 8.250 nan 0.000 0.548 31 D N 1.775 122.306 120.400 0.219 0.000 2.264 31 D HA 0.621 5.264 4.640 0.005 0.000 0.250 31 D C 0.259 176.620 176.300 0.101 0.000 1.113 31 D CA -0.463 53.628 54.000 0.151 0.000 0.871 31 D CB 1.153 42.049 40.800 0.160 0.000 1.167 31 D HN 0.483 nan 8.370 nan 0.000 0.447 32 L N 0.268 121.540 121.223 0.081 0.000 3.481 32 L HA 0.210 4.553 4.340 0.005 0.000 0.338 32 L C -0.533 176.369 176.870 0.053 0.000 1.039 32 L CA 0.442 55.324 54.840 0.070 0.000 1.313 32 L CB 0.527 42.643 42.059 0.095 0.000 2.046 32 L HN 0.543 nan 8.230 nan 0.000 0.609 33 N N 0.361 119.090 118.700 0.048 0.000 3.506 33 N HA -0.077 4.666 4.740 0.005 0.000 0.257 33 N C 0.002 175.528 175.510 0.027 0.000 1.059 33 N CA 0.789 53.860 53.050 0.034 0.000 0.672 33 N CB -1.551 36.953 38.487 0.027 0.000 1.178 33 N HN 0.169 nan 8.380 nan 0.000 0.593 34 L N -0.406 120.835 121.223 0.030 0.000 2.460 34 L HA 0.337 4.680 4.340 0.005 0.000 0.166 34 L C 0.842 177.719 176.870 0.013 0.000 1.296 34 L CA 0.691 55.545 54.840 0.023 0.000 2.800 34 L CB -0.158 41.918 42.059 0.029 0.000 2.761 34 L HN 0.339 nan 8.230 nan 0.000 0.936 35 T N -1.414 113.147 114.554 0.012 0.000 3.343 35 T HA 0.022 4.375 4.350 0.005 0.000 0.383 35 T C -0.196 174.508 174.700 0.008 0.000 1.615 35 T CA -0.727 61.377 62.100 0.007 0.000 1.153 35 T CB 1.314 70.183 68.868 0.001 0.000 1.434 35 T HN 0.335 nan 8.240 nan 0.000 0.476 36 D N 1.565 121.969 120.400 0.007 0.000 2.172 36 D HA -0.164 4.479 4.640 0.005 0.000 0.196 36 D C 2.060 178.363 176.300 0.006 0.000 0.999 36 D CA 1.842 55.846 54.000 0.007 0.000 0.856 36 D CB -0.004 40.799 40.800 0.005 0.000 0.934 36 D HN 0.648 nan 8.370 nan 0.000 0.453 37 A N 0.681 123.503 122.820 0.003 0.000 1.841 37 A HA -0.216 4.107 4.320 0.005 0.000 0.214 37 A C 2.192 179.777 177.584 0.002 0.000 1.195 37 A CA 1.549 53.587 52.037 0.001 0.000 0.611 37 A CB -0.691 18.308 19.000 -0.002 0.000 0.835 37 A HN 0.208 nan 8.150 nan 0.000 0.443 38 Q N -0.185 119.616 119.800 0.001 0.000 2.050 38 Q HA -0.186 4.157 4.340 0.005 0.000 0.202 38 Q C 2.118 178.125 176.000 0.012 0.000 0.980 38 Q CA 1.779 57.583 55.803 0.003 0.000 0.840 38 Q CB -0.247 28.490 28.738 -0.001 0.000 0.898 38 Q HN 0.606 nan 8.270 nan 0.000 0.424 39 K N 0.446 120.855 120.400 0.015 0.000 2.089 39 K HA -0.294 4.029 4.320 0.005 0.000 0.210 39 K C 2.194 178.805 176.600 0.019 0.000 1.048 39 K CA 1.827 58.126 56.287 0.021 0.000 0.926 39 K CB -0.146 32.366 32.500 0.020 0.000 0.714 39 K HN 0.124 nan 8.250 nan 0.000 0.448 40 Q N 0.776 120.584 119.800 0.014 0.000 2.083 40 Q HA -0.127 4.216 4.340 0.005 0.000 0.198 40 Q C 2.073 178.080 176.000 0.012 0.000 0.969 40 Q CA 1.328 57.138 55.803 0.012 0.000 0.838 40 Q CB 0.065 28.808 28.738 0.009 0.000 0.900 40 Q HN 0.157 nan 8.270 nan 0.000 0.436 41 Q N 0.453 120.259 119.800 0.009 0.000 2.135 41 Q HA -0.132 4.211 4.340 0.005 0.000 0.204 41 Q C 2.164 178.171 176.000 0.012 0.000 0.981 41 Q CA 1.689 57.497 55.803 0.008 0.000 0.856 41 Q CB -0.415 28.325 28.738 0.002 0.000 0.902 41 Q HN 0.776 nan 8.270 nan 0.000 0.425 42 I N -2.207 118.374 120.570 0.017 0.000 3.111 42 I HA -0.056 4.117 4.170 0.005 0.000 0.272 42 I C 2.258 178.393 176.117 0.029 0.000 1.268 42 I CA 0.676 61.991 61.300 0.025 0.000 1.467 42 I CB -0.061 37.960 38.000 0.035 0.000 1.087 42 I HN -0.019 nan 8.210 nan 0.000 0.467 43 R N 1.554 122.069 120.500 0.025 0.000 2.062 43 R HA -0.090 4.253 4.340 0.005 0.000 0.229 43 R C 2.576 178.888 176.300 0.021 0.000 1.128 43 R CA 1.960 58.075 56.100 0.024 0.000 0.960 43 R CB -0.424 29.888 30.300 0.020 0.000 0.855 43 R HN 0.561 nan 8.270 nan 0.000 0.432 44 E N 1.157 121.367 120.200 0.017 0.000 2.058 44 E HA -0.133 4.220 4.350 0.005 0.000 0.194 44 E C 1.160 177.770 176.600 0.016 0.000 0.997 44 E CA 1.595 58.004 56.400 0.015 0.000 0.801 44 E CB -0.807 28.899 29.700 0.011 0.000 0.746 44 E HN 0.428 nan 8.360 nan 0.000 0.450 48 G N 1.045 109.858 108.800 0.022 0.000 2.776 48 G HA2 0.047 4.010 3.960 0.005 0.000 0.209 48 G HA3 0.047 4.010 3.960 0.005 0.000 0.209 48 G C 1.324 176.239 174.900 0.026 0.000 1.145 48 G CA 1.537 46.649 45.100 0.020 0.000 0.791 48 G HN 0.629 nan 8.290 nan 0.000 0.530 49 Q N -0.071 119.748 119.800 0.033 0.000 2.178 49 Q HA 0.135 4.478 4.340 0.005 0.000 0.195 49 Q C 2.683 178.708 176.000 0.041 0.000 0.960 49 Q CA 1.426 57.256 55.803 0.045 0.000 0.843 49 Q CB -0.360 28.415 28.738 0.062 0.000 0.927 49 Q HN 0.270 nan 8.270 nan 0.000 0.487 50 R N 0.396 120.917 120.500 0.036 0.000 2.303 50 R HA -0.050 4.293 4.340 0.005 0.000 0.225 50 R C 1.454 177.768 176.300 0.023 0.000 1.114 50 R CA 2.106 58.224 56.100 0.029 0.000 1.007 50 R CB -1.888 28.427 30.300 0.025 0.000 0.861 50 R HN 0.760 nan 8.270 nan 0.000 0.471 51 D N -2.561 117.853 120.400 0.022 0.000 2.407 51 D HA 0.416 5.059 4.640 0.005 0.000 0.208 51 D C 1.270 177.581 176.300 0.018 0.000 1.083 51 D CA 0.735 54.746 54.000 0.018 0.000 0.844 51 D CB 0.086 40.895 40.800 0.015 0.000 0.967 51 D HN 0.855 nan 8.370 nan 0.000 0.506 55 R N 1.831 122.336 120.500 0.007 0.000 2.811 55 R HA 0.631 4.974 4.340 0.005 0.000 0.265 55 R C -1.646 174.656 176.300 0.004 0.000 1.026 55 R CA 0.026 56.129 56.100 0.004 0.000 1.142 55 R CB -1.025 29.277 30.300 0.003 0.000 1.027 55 R HN 0.704 nan 8.270 nan 0.000 0.465 56 P HA 0.354 nan 4.420 nan 0.000 0.285 56 P C -2.624 174.678 177.300 0.004 0.000 1.259 56 P CA -1.727 61.376 63.100 0.004 0.000 0.794 56 P CB 0.635 32.338 31.700 0.005 0.000 0.940 57 P HA 0.106 nan 4.420 nan 0.000 0.271 57 P C 0.972 178.274 177.300 0.003 0.000 1.216 57 P CA -0.411 62.691 63.100 0.004 0.000 0.771 57 P CB 0.365 32.068 31.700 0.005 0.000 0.864 58 L N 1.898 123.121 121.223 0.000 0.000 2.085 58 L HA -0.270 4.073 4.340 0.005 0.000 0.218 58 L C 2.195 179.067 176.870 0.004 0.000 1.080 58 L CA 1.924 56.763 54.840 -0.002 0.000 0.776 58 L CB -1.058 40.998 42.059 -0.004 0.000 0.891 58 L HN 0.446 nan 8.230 nan 0.000 0.437 59 E N -0.404 119.800 120.200 0.006 0.000 2.049 59 E HA -0.213 4.140 4.350 0.005 0.000 0.198 59 E C 2.144 178.753 176.600 0.015 0.000 1.007 59 E CA 1.298 57.704 56.400 0.010 0.000 0.809 59 E CB -0.235 29.470 29.700 0.007 0.000 0.749 59 E HN 0.512 nan 8.360 nan 0.000 0.450 60 E N 0.472 120.680 120.200 0.013 0.000 2.072 60 E HA -0.113 4.240 4.350 0.005 0.000 0.191 60 E C 2.151 178.767 176.600 0.027 0.000 0.985 60 E CA 0.554 56.964 56.400 0.018 0.000 0.801 60 E CB -0.318 29.390 29.700 0.014 0.000 0.750 60 E HN 0.234 nan 8.360 nan 0.000 0.452 61 R N 0.699 121.213 120.500 0.022 0.000 2.097 61 R HA -0.099 4.244 4.340 0.005 0.000 0.236 61 R C 2.459 178.788 176.300 0.050 0.000 1.135 61 R CA 1.372 57.487 56.100 0.026 0.000 0.934 61 R CB -0.446 29.855 30.300 0.002 0.000 0.846 61 R HN 0.176 nan 8.270 nan 0.000 0.431 62 R N 0.508 121.031 120.500 0.038 0.000 2.096 62 R HA -0.096 4.247 4.340 0.005 0.000 0.240 62 R C 1.466 177.822 176.300 0.093 0.000 1.139 62 R CA 1.182 57.321 56.100 0.066 0.000 0.952 62 R CB -0.535 29.788 30.300 0.040 0.000 0.854 62 R HN 0.186 nan 8.270 nan 0.000 0.436 66 D N 2.120 122.528 120.400 0.014 0.000 2.133 66 D HA -0.118 4.525 4.640 0.005 0.000 0.195 66 D C 2.116 178.377 176.300 -0.066 0.000 0.997 66 D CA 1.674 55.643 54.000 -0.050 0.000 0.840 66 D CB -0.040 40.765 40.800 0.007 0.000 0.947 66 D HN 0.443 nan 8.370 nan 0.000 0.452 67 I N 0.580 121.127 120.570 -0.037 0.000 2.208 67 I HA -0.249 3.924 4.170 0.005 0.000 0.245 67 I C 2.472 178.594 176.117 0.007 0.000 1.097 67 I CA 0.801 62.069 61.300 -0.053 0.000 1.363 67 I CB -0.123 37.837 38.000 -0.066 0.000 1.051 67 I HN -0.055 nan 8.210 nan 0.000 0.413 68 I N 0.583 121.173 120.570 0.034 0.000 2.252 68 I HA -0.157 4.016 4.170 0.005 0.000 0.245 68 I C 1.574 177.675 176.117 -0.026 0.000 1.102 68 I CA 0.612 61.955 61.300 0.071 0.000 1.385 68 I CB -0.180 37.843 38.000 0.039 0.000 1.064 68 I HN 0.105 nan 8.210 nan 0.000 0.414 69 A N 0.617 123.333 122.820 -0.172 0.000 2.922 69 A HA 0.500 4.823 4.320 0.005 0.000 0.298 69 A C 0.110 177.634 177.584 -0.100 0.000 1.588 69 A CA 0.193 52.113 52.037 -0.194 0.000 1.288 69 A CB -0.195 18.550 19.000 -0.426 0.000 1.130 69 A HN 0.213 nan 8.150 nan 0.000 0.557 70 S N 0.732 116.410 115.700 -0.036 0.000 2.537 70 S HA 0.345 4.818 4.470 0.005 0.000 0.271 70 S C -0.042 174.563 174.600 0.008 0.000 1.148 70 S CA -0.477 57.714 58.200 -0.015 0.000 0.868 70 S CB 1.179 64.371 63.200 -0.012 0.000 1.115 70 S HN 0.396 nan 8.310 nan 0.000 0.461 71 D N 1.440 121.843 120.400 0.005 0.000 2.228 71 D HA 0.071 4.714 4.640 0.005 0.000 0.203 71 D C 0.751 177.067 176.300 0.027 0.000 0.988 71 D CA 1.853 55.860 54.000 0.011 0.000 0.864 71 D CB 0.213 41.016 40.800 0.006 0.000 0.928 71 D HN 0.587 nan 8.370 nan 0.000 0.469 72 T N -2.039 112.539 114.554 0.040 0.000 2.853 72 T HA 0.355 4.708 4.350 0.005 0.000 0.311 72 T C -1.943 172.822 174.700 0.108 0.000 1.307 72 T CA -0.846 61.294 62.100 0.068 0.000 1.019 72 T CB 0.614 69.504 68.868 0.037 0.000 1.264 72 T HN -0.147 nan 8.240 nan 0.000 0.497 73 F N 3.719 123.660 119.950 -0.016 0.000 2.313 73 F HA 0.418 4.946 4.527 0.003 0.000 0.369 73 F C 0.169 175.962 175.800 -0.012 0.000 1.109 73 F CA -1.042 56.949 58.000 -0.016 0.000 1.132 73 F CB 0.628 39.619 39.000 -0.014 0.000 1.291 73 F HN 0.502 nan 8.300 nan 0.000 0.496 74 D N 6.399 126.500 120.400 -0.499 0.000 2.383 74 D HA 0.011 4.654 4.640 0.005 0.000 0.245 74 D C 1.100 177.037 176.300 -0.605 0.000 1.263 74 D CA 0.241 53.999 54.000 -0.404 0.000 0.936 74 D CB 0.861 41.505 40.800 -0.260 0.000 1.053 74 D HN 0.704 nan 8.370 nan 0.000 0.507 75 K N 2.814 122.981 120.400 -0.389 0.000 2.002 75 K HA -0.199 4.124 4.320 0.005 0.000 0.209 75 K C 1.772 178.277 176.600 -0.158 0.000 1.048 75 K CA 1.238 57.384 56.287 -0.235 0.000 0.930 75 K CB 0.023 32.560 32.500 0.062 0.000 0.714 75 K HN 0.416 nan 8.250 nan 0.000 0.438 76 A N 1.935 124.692 122.820 -0.105 0.000 1.903 76 A HA -0.246 4.077 4.320 0.005 0.000 0.219 76 A C 1.948 179.474 177.584 -0.096 0.000 1.191 76 A CA 2.043 54.036 52.037 -0.073 0.000 0.638 76 A CB -0.496 18.471 19.000 -0.056 0.000 0.823 76 A HN 0.354 nan 8.150 nan 0.000 0.451 77 K N -0.571 119.742 120.400 -0.146 0.000 2.097 77 K HA -0.091 4.232 4.320 0.005 0.000 0.206 77 K C 2.334 178.851 176.600 -0.138 0.000 1.049 77 K CA 1.155 57.360 56.287 -0.137 0.000 0.933 77 K CB -0.364 32.043 32.500 -0.154 0.000 0.717 77 K HN 0.484 nan 8.250 nan 0.000 0.442 78 A N 1.762 124.455 122.820 -0.211 0.000 1.873 78 A HA -0.186 4.137 4.320 0.005 0.000 0.215 78 A C 1.969 179.540 177.584 -0.022 0.000 1.186 78 A CA 1.445 53.409 52.037 -0.121 0.000 0.616 78 A CB -0.363 18.555 19.000 -0.137 0.000 0.823 78 A HN 0.287 nan 8.150 nan 0.000 0.442 79 E N -0.182 120.007 120.200 -0.018 0.000 2.072 79 E HA -0.045 4.308 4.350 0.005 0.000 0.191 79 E C 2.292 178.890 176.600 -0.002 0.000 0.985 79 E CA 0.937 57.342 56.400 0.008 0.000 0.801 79 E CB -0.294 29.413 29.700 0.013 0.000 0.750 79 E HN 0.602 nan 8.360 nan 0.000 0.452 80 A N 1.098 123.907 122.820 -0.018 0.000 1.883 80 A HA -0.312 4.011 4.320 0.005 0.000 0.217 80 A C 2.187 179.765 177.584 -0.009 0.000 1.186 80 A CA 1.939 53.967 52.037 -0.015 0.000 0.624 80 A CB -0.590 18.395 19.000 -0.025 0.000 0.822 80 A HN 0.174 nan 8.150 nan 0.000 0.444 81 Q N 0.056 119.848 119.800 -0.013 0.000 2.050 81 Q HA -0.101 4.242 4.340 0.005 0.000 0.202 81 Q C 1.718 177.723 176.000 0.009 0.000 0.980 81 Q CA 2.054 57.855 55.803 -0.003 0.000 0.840 81 Q CB -0.503 28.233 28.738 -0.004 0.000 0.898 81 Q HN 0.676 nan 8.270 nan 0.000 0.424 82 I N 0.235 120.815 120.570 0.016 0.000 2.286 82 I HA -0.245 3.928 4.170 0.005 0.000 0.248 82 I C 2.206 178.333 176.117 0.016 0.000 1.115 82 I CA 0.918 62.231 61.300 0.022 0.000 1.392 82 I CB -0.458 37.562 38.000 0.032 0.000 1.065 82 I HN 0.311 nan 8.210 nan 0.000 0.418 83 A N 0.900 123.727 122.820 0.012 0.000 1.902 83 A HA -0.202 4.121 4.320 0.005 0.000 0.217 83 A C 1.642 179.231 177.584 0.008 0.000 1.181 83 A CA 1.099 53.141 52.037 0.009 0.000 0.623 83 A CB -0.450 18.554 19.000 0.006 0.000 0.818 83 A HN 0.410 nan 8.150 nan 0.000 0.443 87 E N 0.698 120.904 120.200 0.010 0.000 2.070 87 E HA -0.343 4.010 4.350 0.005 0.000 0.197 87 E C 2.190 178.797 176.600 0.011 0.000 1.004 87 E CA 2.567 58.973 56.400 0.009 0.000 0.805 87 E CB 0.008 29.713 29.700 0.008 0.000 0.744 87 E HN 0.319 nan 8.360 nan 0.000 0.451 88 Q N 0.094 119.900 119.800 0.010 0.000 1.990 88 Q HA -0.206 4.136 4.340 0.005 0.000 0.200 88 Q C 2.355 178.362 176.000 0.012 0.000 0.980 88 Q CA 2.673 58.482 55.803 0.011 0.000 0.832 88 Q CB -1.486 27.258 28.738 0.009 0.000 0.897 88 Q HN 0.474 nan 8.270 nan 0.000 0.427 89 R N 1.125 121.631 120.500 0.011 0.000 2.112 89 R HA -0.252 4.091 4.340 0.005 0.000 0.242 89 R C 2.495 178.804 176.300 0.015 0.000 1.137 89 R CA 2.294 58.401 56.100 0.011 0.000 0.944 89 R CB -1.256 29.050 30.300 0.011 0.000 0.857 89 R HN 0.769 nan 8.270 nan 0.000 0.435 90 K N -0.317 120.093 120.400 0.016 0.000 2.001 90 K HA -0.089 4.234 4.320 0.005 0.000 0.214 90 K C 2.678 179.291 176.600 0.022 0.000 1.050 90 K CA 1.716 58.014 56.287 0.019 0.000 0.934 90 K CB -0.454 32.056 32.500 0.015 0.000 0.718 90 K HN 0.493 nan 8.250 nan 0.000 0.443 91 A N 1.723 124.554 122.820 0.019 0.000 1.917 91 A HA -0.162 4.161 4.320 0.005 0.000 0.219 91 A C 1.067 178.669 177.584 0.029 0.000 1.182 91 A CA 1.314 53.364 52.037 0.021 0.000 0.633 91 A CB -0.583 18.428 19.000 0.017 0.000 0.819 91 A HN 0.267 nan 8.150 nan 0.000 0.448 95 A N 0.141 122.997 122.820 0.060 0.000 1.883 95 A HA -0.152 4.171 4.320 0.005 0.000 0.217 95 A C 1.493 179.132 177.584 0.092 0.000 1.186 95 A CA 1.526 53.601 52.037 0.062 0.000 0.624 95 A CB -1.165 17.873 19.000 0.062 0.000 0.822 95 A HN 0.678 nan 8.150 nan 0.000 0.444 99 T N 1.335 115.868 114.554 -0.035 0.000 2.652 99 T HA -0.222 4.131 4.350 0.005 0.000 0.267 99 T C 1.655 176.323 174.700 -0.054 0.000 1.039 99 T CA 1.961 64.043 62.100 -0.030 0.000 1.153 99 T CB -0.218 68.647 68.868 -0.004 0.000 0.863 99 T HN 0.133 nan 8.240 nan 0.000 0.428 100 Q N 0.589 120.315 119.800 -0.123 0.000 2.197 100 Q HA -0.134 4.209 4.340 0.005 0.000 0.207 100 Q C 2.398 178.363 176.000 -0.059 0.000 0.984 100 Q CA 1.092 56.837 55.803 -0.096 0.000 0.869 100 Q CB -0.194 28.440 28.738 -0.175 0.000 0.906 100 Q HN 0.493 nan 8.270 nan 0.000 0.426 101 N N 0.818 119.470 118.700 -0.080 0.000 2.216 101 N HA -0.149 4.594 4.740 0.005 0.000 0.183 101 N C 1.388 176.893 175.510 -0.009 0.000 1.017 101 N CA 0.962 53.967 53.050 -0.075 0.000 0.861 101 N CB 0.176 38.606 38.487 -0.095 0.000 0.986 101 N HN 0.167 nan 8.380 nan 0.000 0.428 102 K N 0.485 120.878 120.400 -0.012 0.000 2.097 102 K HA -0.019 4.304 4.320 0.005 0.000 0.205 102 K C 2.194 178.797 176.600 0.005 0.000 1.050 102 K CA 0.734 57.021 56.287 -0.001 0.000 0.938 102 K CB 0.037 32.535 32.500 -0.004 0.000 0.718 102 K HN 0.195 nan 8.250 nan 0.000 0.442 103 I N 0.060 120.635 120.570 0.008 0.000 2.076 103 I HA -0.359 3.814 4.170 0.005 0.000 0.237 103 I C 2.217 178.325 176.117 -0.015 0.000 1.059 103 I CA 1.465 62.771 61.300 0.011 0.000 1.317 103 I CB -0.400 37.624 38.000 0.040 0.000 1.037 103 I HN 0.154 nan 8.210 nan 0.000 0.398 104 Y N 2.190 122.375 120.300 -0.191 0.000 2.062 104 Y HA -0.361 4.193 4.550 0.006 0.000 0.276 104 Y C 2.115 177.892 175.900 -0.206 0.000 1.189 104 Y CA 2.010 59.920 58.100 -0.317 0.000 1.130 104 Y CB -0.401 37.808 38.460 -0.418 0.000 0.959 104 Y HN 0.252 nan 8.280 nan 0.000 0.499 105 N N 0.436 119.152 118.700 0.027 0.000 2.551 105 N HA -0.034 4.709 4.740 0.005 0.000 0.199 105 N C 1.079 176.544 175.510 -0.075 0.000 1.277 105 N CA 0.817 53.851 53.050 -0.025 0.000 0.870 105 N CB -0.013 38.491 38.487 0.027 0.000 1.028 105 N HN 0.527 nan 8.380 nan 0.000 0.452 106 I N -0.108 120.401 120.570 -0.101 0.000 4.187 106 I HA 0.096 4.269 4.170 0.005 0.000 0.326 106 I C 0.793 176.843 176.117 -0.111 0.000 1.302 106 I CA 0.129 61.381 61.300 -0.080 0.000 1.196 106 I CB 0.510 38.482 38.000 -0.047 0.000 1.095 106 I HN -0.039 nan 8.210 nan 0.000 0.411 107 L N 0.984 122.091 121.223 -0.193 0.000 2.476 107 L HA 0.110 4.453 4.340 0.005 0.000 0.255 107 L C 0.989 177.749 176.870 -0.184 0.000 1.218 107 L CA 0.111 54.827 54.840 -0.206 0.000 0.819 107 L CB 0.368 42.219 42.059 -0.348 0.000 1.119 107 L HN 0.174 nan 8.230 nan 0.000 0.485 108 T N -2.984 111.488 114.554 -0.138 0.000 2.944 108 T HA 0.335 4.688 4.350 0.005 0.000 0.284 108 T C -2.050 172.574 174.700 -0.126 0.000 1.010 108 T CA -1.942 60.092 62.100 -0.109 0.000 1.025 108 T CB 1.721 70.550 68.868 -0.065 0.000 1.079 108 T HN 0.284 nan 8.240 nan 0.000 0.516 109 P HA -0.102 nan 4.420 nan 0.000 0.219 109 P C 1.397 178.667 177.300 -0.049 0.000 1.146 109 P CA 0.926 63.980 63.100 -0.077 0.000 0.808 109 P CB 0.066 31.739 31.700 -0.046 0.000 0.779 110 E N -0.429 119.750 120.200 -0.035 0.000 2.442 110 E HA -0.095 4.258 4.350 0.005 0.000 0.195 110 E C 1.529 178.127 176.600 -0.003 0.000 1.030 110 E CA 0.708 57.101 56.400 -0.011 0.000 0.869 110 E CB -0.438 29.259 29.700 -0.005 0.000 0.857 110 E HN 0.349 nan 8.360 nan 0.000 0.505 111 Q N 0.924 120.708 119.800 -0.026 0.000 2.134 111 Q HA 0.080 4.423 4.340 0.005 0.000 0.195 111 Q C 2.063 178.062 176.000 -0.002 0.000 0.958 111 Q CA 0.578 56.379 55.803 -0.005 0.000 0.840 111 Q CB 0.101 28.821 28.738 -0.031 0.000 0.918 111 Q HN 0.141 nan 8.270 nan 0.000 0.467 112 K N 0.833 121.147 120.400 -0.144 0.000 2.160 112 K HA -0.218 4.105 4.320 0.005 0.000 0.206 112 K C 2.361 178.985 176.600 0.040 0.000 1.047 112 K CA 1.779 57.923 56.287 -0.238 0.000 0.930 112 K CB -0.133 32.150 32.500 -0.362 0.000 0.720 112 K HN 0.115 nan 8.250 nan 0.000 0.450 113 K N 1.058 121.480 120.400 0.037 0.000 2.076 113 K HA -0.146 4.177 4.320 0.005 0.000 0.204 113 K C 1.854 178.516 176.600 0.104 0.000 1.051 113 K CA 1.399 57.730 56.287 0.072 0.000 0.949 113 K CB -0.571 31.951 32.500 0.038 0.000 0.726 113 K HN 0.240 nan 8.250 nan 0.000 0.443 114 Q N -1.595 118.263 119.800 0.097 0.000 2.079 114 Q HA 0.002 4.345 4.340 0.005 0.000 0.200 114 Q C 1.980 178.057 176.000 0.127 0.000 0.974 114 Q CA 1.519 57.375 55.803 0.087 0.000 0.840 114 Q CB -0.245 28.532 28.738 0.065 0.000 0.898 114 Q HN 0.612 nan 8.270 nan 0.000 0.430 115 F N 1.312 121.278 119.950 0.027 0.000 2.025 115 F HA -0.303 4.226 4.527 0.004 0.000 0.297 115 F C 1.609 177.466 175.800 0.095 0.000 1.132 115 F CA 2.405 60.441 58.000 0.060 0.000 1.191 115 F CB -0.566 38.481 39.000 0.078 0.000 0.963 115 F HN 0.156 nan 8.300 nan 0.000 0.481 116 N N 0.097 119.109 118.700 0.521 0.000 2.061 116 N HA -0.260 4.483 4.740 0.005 0.000 0.193 116 N C 2.000 177.637 175.510 0.211 0.000 1.030 116 N CA 1.287 54.538 53.050 0.335 0.000 0.856 116 N CB -0.508 38.130 38.487 0.252 0.000 1.023 116 N HN 0.441 nan 8.380 nan 0.000 0.424 117 A N 0.917 123.824 122.820 0.144 0.000 1.873 117 A HA -0.318 4.005 4.320 0.005 0.000 0.218 117 A C 2.231 179.838 177.584 0.038 0.000 1.193 117 A CA 2.546 54.633 52.037 0.082 0.000 0.629 117 A CB -1.868 17.165 19.000 0.054 0.000 0.826 117 A HN 0.554 nan 8.150 nan 0.000 0.447 118 N N -0.863 117.826 118.700 -0.017 0.000 2.021 118 N HA -0.286 4.457 4.740 0.005 0.000 0.198 118 N C 1.890 177.335 175.510 -0.109 0.000 1.041 118 N CA 2.094 55.072 53.050 -0.121 0.000 0.862 118 N CB -0.951 37.390 38.487 -0.243 0.000 1.048 118 N HN 0.659 nan 8.380 nan 0.000 0.427 119 F N 1.888 121.712 119.950 -0.210 0.000 2.063 119 F HA -0.169 4.361 4.527 0.004 0.000 0.298 119 F C 2.855 178.599 175.800 -0.094 0.000 1.109 119 F CA 3.354 61.257 58.000 -0.162 0.000 1.212 119 F CB -0.656 38.284 39.000 -0.101 0.000 0.973 119 F HN 0.453 nan 8.300 nan 0.000 0.480 120 E N 0.530 120.794 120.200 0.105 0.000 2.204 120 E HA -0.156 4.196 4.350 0.005 0.000 0.195 120 E C 2.018 178.545 176.600 -0.123 0.000 0.990 120 E CA 1.978 58.380 56.400 0.004 0.000 0.821 120 E CB -1.300 28.469 29.700 0.116 0.000 0.750 120 E HN 0.615 nan 8.360 nan 0.000 0.477 121 K N -0.319 120.013 120.400 -0.113 0.000 2.365 121 K HA 0.317 4.640 4.320 0.005 0.000 0.197 121 K C 2.426 178.918 176.600 -0.180 0.000 1.042 121 K CA 1.234 57.450 56.287 -0.119 0.000 0.987 121 K CB -0.805 31.643 32.500 -0.086 0.000 0.779 121 K HN 0.600 nan 8.250 nan 0.000 0.484 122 R N 0.363 120.697 120.500 -0.276 0.000 2.275 122 R HA 0.393 4.736 4.340 0.005 0.000 0.199 122 R C 1.121 177.231 176.300 -0.318 0.000 0.989 122 R CA 0.598 56.513 56.100 -0.308 0.000 1.016 122 R CB -0.570 29.507 30.300 -0.371 0.000 0.918 122 R HN 0.436 nan 8.270 nan 0.000 0.473 123 L N 2.870 123.870 121.223 -0.372 0.000 2.328 123 L HA 0.380 4.723 4.340 0.005 0.000 0.280 123 L C -0.692 176.079 176.870 -0.166 0.000 1.111 123 L CA -0.156 54.510 54.840 -0.290 0.000 0.909 123 L CB 0.769 42.620 42.059 -0.346 0.000 1.277 123 L HN 0.532 nan 8.230 nan 0.000 0.433 124 T N 0.000 114.481 114.554 -0.121 0.000 3.816 124 T HA 0.000 4.353 4.350 0.005 0.000 0.228 124 T CA 0.000 62.052 62.100 -0.079 0.000 1.349 124 T CB 0.000 68.822 68.868 -0.076 0.000 0.612 124 T HN 0.000 nan 8.240 nan 0.000 0.658