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 3lf5_1_A DATA FIRST_RESID 51 DATA SEQUENCE KGRLIEVTEE ELKKHNKKDD CWICIRGFVY NVSPYMEYHP GGEDELMRAA DATA SEQUENCE GSDGTELFDQ VHRWVNYESM LKECLVGRMA IKPAVLK 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.598 176.600 -0.004 0.000 0.988 51 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 51 K CB 0.000 32.500 32.500 0.000 0.000 1.064 52 G N 0.303 109.097 108.800 -0.009 0.000 2.147 52 G HA2 -0.297 3.622 3.960 -0.068 0.000 0.244 52 G HA3 -0.297 3.622 3.960 -0.068 0.000 0.244 52 G C 0.761 175.649 174.900 -0.020 0.000 1.005 52 G CA 0.605 45.700 45.100 -0.009 0.000 0.713 52 G HN 0.347 nan 8.290 nan 0.000 0.515 53 R N -1.279 119.204 120.500 -0.028 0.000 2.075 53 R HA 0.372 4.671 4.340 -0.068 0.000 0.226 53 R C 1.335 177.593 176.300 -0.070 0.000 1.114 53 R CA 1.540 57.616 56.100 -0.040 0.000 0.972 53 R CB -0.177 30.105 30.300 -0.031 0.000 0.869 53 R HN 0.549 nan 8.270 nan 0.000 0.437 54 L N 1.059 122.238 121.223 -0.073 0.000 2.381 54 L HA 0.643 4.942 4.340 -0.068 0.000 0.274 54 L C -0.318 176.493 176.870 -0.099 0.000 0.988 54 L CA -0.909 53.867 54.840 -0.107 0.000 0.824 54 L CB 1.924 43.920 42.059 -0.105 0.000 1.263 54 L HN 0.229 nan 8.230 nan 0.000 0.410 55 I N -1.427 119.068 120.570 -0.124 0.000 3.002 55 I HA 0.582 4.711 4.170 -0.068 0.000 0.310 55 I C -0.541 175.513 176.117 -0.106 0.000 1.087 55 I CA -0.820 60.427 61.300 -0.088 0.000 1.017 55 I CB 2.163 40.134 38.000 -0.049 0.000 1.226 55 I HN 0.581 nan 8.210 nan 0.000 0.443 56 E N 2.406 122.566 120.200 -0.065 0.000 2.289 56 E HA 0.432 4.741 4.350 -0.068 0.000 0.278 56 E C -1.468 175.122 176.600 -0.016 0.000 1.032 56 E CA -0.615 55.749 56.400 -0.059 0.000 0.854 56 E CB 1.520 31.196 29.700 -0.041 0.000 1.046 56 E HN 0.543 nan 8.360 nan 0.000 0.409 57 V N 5.004 124.909 119.914 -0.015 0.000 2.378 57 V HA 0.188 4.267 4.120 -0.068 0.000 0.288 57 V C 0.409 176.536 176.094 0.054 0.000 1.016 57 V CA -0.744 61.594 62.300 0.064 0.000 0.840 57 V CB 1.161 33.030 31.823 0.077 0.000 0.994 57 V HN 0.874 nan 8.190 nan 0.000 0.431 58 T N 0.724 115.319 114.554 0.068 0.000 2.849 58 T HA 0.295 4.604 4.350 -0.068 0.000 0.284 58 T C 0.979 175.717 174.700 0.063 0.000 1.004 58 T CA -0.417 61.711 62.100 0.048 0.000 1.021 58 T CB 1.324 70.214 68.868 0.037 0.000 1.013 58 T HN 0.661 nan 8.240 nan 0.000 0.527 59 E N 0.149 120.375 120.200 0.043 0.000 2.110 59 E HA -0.187 4.122 4.350 -0.068 0.000 0.193 59 E C 2.019 178.644 176.600 0.042 0.000 0.988 59 E CA 1.251 57.678 56.400 0.045 0.000 0.804 59 E CB -0.048 29.669 29.700 0.029 0.000 0.745 59 E HN 0.899 nan 8.360 nan 0.000 0.458 60 E N 0.914 121.131 120.200 0.029 0.000 2.085 60 E HA -0.269 4.040 4.350 -0.068 0.000 0.194 60 E C 2.011 178.619 176.600 0.013 0.000 0.994 60 E CA 1.320 57.728 56.400 0.013 0.000 0.801 60 E CB 0.112 29.816 29.700 0.006 0.000 0.743 60 E HN 0.053 nan 8.360 nan 0.000 0.453 61 E N 0.471 120.699 120.200 0.047 0.000 2.047 61 E HA -0.183 4.126 4.350 -0.068 0.000 0.191 61 E C 2.034 178.699 176.600 0.108 0.000 0.987 61 E CA 0.921 57.363 56.400 0.070 0.000 0.799 61 E CB -0.432 29.351 29.700 0.140 0.000 0.752 61 E HN 0.287 nan 8.360 nan 0.000 0.449 62 L N 1.159 122.481 121.223 0.165 0.000 2.043 62 L HA -0.198 4.101 4.340 -0.068 0.000 0.212 62 L C 1.920 178.863 176.870 0.120 0.000 1.075 62 L CA 2.039 57.014 54.840 0.224 0.000 0.752 62 L CB -0.398 41.779 42.059 0.195 0.000 0.891 62 L HN 0.051 nan 8.230 nan 0.000 0.432 63 K N -0.590 119.838 120.400 0.046 0.000 2.211 63 K HA -0.193 4.086 4.320 -0.068 0.000 0.204 63 K C 1.979 178.529 176.600 -0.083 0.000 1.047 63 K CA 1.493 57.777 56.287 -0.005 0.000 0.935 63 K CB -0.131 32.361 32.500 -0.014 0.000 0.728 63 K HN 0.396 nan 8.250 nan 0.000 0.452 64 K N 0.018 120.312 120.400 -0.175 0.000 2.283 64 K HA -0.068 4.211 4.320 -0.068 0.000 0.202 64 K C 0.435 176.709 176.600 -0.544 0.000 1.048 64 K CA 0.726 56.788 56.287 -0.377 0.000 0.948 64 K CB 0.052 32.226 32.500 -0.543 0.000 0.742 64 K HN 0.291 nan 8.250 nan 0.000 0.458 65 H N 1.342 120.210 119.070 -0.337 0.000 2.508 65 H HA 0.090 4.623 4.556 -0.039 0.000 0.224 65 H C 0.005 175.246 175.328 -0.145 0.000 1.723 65 H CA -0.071 55.743 56.048 -0.390 0.000 1.251 65 H CB -0.158 29.042 29.762 -0.937 0.000 1.627 65 H HN 0.296 nan 8.280 nan 0.000 0.543 66 N N 0.420 119.089 118.700 -0.050 0.000 2.291 66 N HA 0.016 4.715 4.740 -0.068 0.000 0.244 66 N C -0.171 175.340 175.510 0.002 0.000 1.216 66 N CA -0.402 52.648 53.050 0.000 0.000 0.879 66 N CB 0.778 39.256 38.487 -0.014 0.000 1.167 66 N HN 0.043 nan 8.380 nan 0.000 0.515 67 K N 0.384 120.785 120.400 0.001 0.000 2.267 67 K HA 0.267 4.546 4.320 -0.068 0.000 0.246 67 K C 0.671 177.292 176.600 0.036 0.000 0.954 67 K CA -0.628 55.663 56.287 0.006 0.000 0.824 67 K CB 2.591 35.081 32.500 -0.017 0.000 1.167 67 K HN -0.078 nan 8.250 nan 0.000 0.431 68 K N 1.138 121.558 120.400 0.033 0.000 2.113 68 K HA -0.199 4.080 4.320 -0.068 0.000 0.208 68 K C 0.862 177.498 176.600 0.061 0.000 1.047 68 K CA 2.303 58.618 56.287 0.046 0.000 0.928 68 K CB 0.129 32.648 32.500 0.030 0.000 0.716 68 K HN 0.631 nan 8.250 nan 0.000 0.446 69 D N -0.703 119.727 120.400 0.049 0.000 2.349 69 D HA -0.101 4.498 4.640 -0.068 0.000 0.224 69 D C -0.252 176.100 176.300 0.088 0.000 1.029 69 D CA 0.486 54.523 54.000 0.061 0.000 0.879 69 D CB 0.205 41.029 40.800 0.040 0.000 0.906 69 D HN 0.049 nan 8.370 nan 0.000 0.528 70 D N -0.136 120.319 120.400 0.092 0.000 2.668 70 D HA 0.106 4.705 4.640 -0.068 0.000 0.247 70 D C -1.880 174.501 176.300 0.136 0.000 1.268 70 D CA -0.597 53.479 54.000 0.127 0.000 0.842 70 D CB -0.012 40.822 40.800 0.056 0.000 1.399 70 D HN 0.049 nan 8.370 nan 0.000 0.530 71 C N 4.412 123.852 119.300 0.234 0.000 2.316 71 C HA 0.701 5.120 4.460 -0.068 0.000 0.324 71 C C -0.999 174.257 174.990 0.444 0.000 1.226 71 C CA -0.465 58.702 59.018 0.248 0.000 1.450 71 C CB -0.748 27.103 27.740 0.185 0.000 2.123 71 C HN 0.448 nan 8.230 nan 0.000 0.454 72 W N 5.891 127.257 121.300 0.110 0.000 2.551 72 W HA 0.761 5.405 4.660 -0.027 0.000 0.330 72 W C -0.188 176.370 176.519 0.066 0.000 1.063 72 W CA -1.179 56.198 57.345 0.054 0.000 1.222 72 W CB 0.726 30.162 29.460 -0.040 0.000 1.349 72 W HN 0.452 nan 8.180 nan 0.000 0.536 73 I N 2.777 123.510 120.570 0.271 0.000 2.582 73 I HA 0.248 4.377 4.170 -0.068 0.000 0.292 73 I C -0.739 175.458 176.117 0.132 0.000 1.066 73 I CA -0.844 60.561 61.300 0.174 0.000 1.053 73 I CB 2.143 40.222 38.000 0.132 0.000 1.241 73 I HN 0.255 nan 8.210 nan 0.000 0.421 74 C N 7.692 127.043 119.300 0.085 0.000 2.307 74 C HA 0.624 5.043 4.460 -0.068 0.000 0.340 74 C C -0.363 174.622 174.990 -0.009 0.000 1.275 74 C CA -0.305 58.739 59.018 0.043 0.000 1.811 74 C CB -0.464 27.296 27.740 0.033 0.000 2.372 74 C HN 0.545 nan 8.230 nan 0.000 0.531 75 I N 7.246 127.794 120.570 -0.036 0.000 2.439 75 I HA 0.430 4.559 4.170 -0.068 0.000 0.285 75 I C 0.751 176.810 176.117 -0.097 0.000 1.021 75 I CA -0.309 60.835 61.300 -0.260 0.000 1.091 75 I CB 1.222 38.726 38.000 -0.828 0.000 1.242 75 I HN 0.874 nan 8.210 nan 0.000 0.439 76 R N 3.901 124.367 120.500 -0.056 0.000 3.416 76 R HA -0.240 4.059 4.340 -0.068 0.000 0.263 76 R C 1.064 177.500 176.300 0.227 0.000 1.053 76 R CA 0.643 56.790 56.100 0.078 0.000 0.705 76 R CB -1.818 28.537 30.300 0.091 0.000 1.124 76 R HN 1.159 nan 8.270 nan 0.000 0.444 77 G N -1.376 107.503 108.800 0.131 0.000 2.199 77 G HA2 -0.354 3.565 3.960 -0.068 0.000 0.254 77 G HA3 -0.354 3.565 3.960 -0.068 0.000 0.254 77 G C 0.138 175.016 174.900 -0.036 0.000 0.982 77 G CA 0.307 45.438 45.100 0.053 0.000 0.632 77 G HN 0.342 nan 8.290 nan 0.000 0.529 78 F N 0.628 120.530 119.950 -0.081 0.000 2.408 78 F HA 0.604 5.090 4.527 -0.070 0.000 0.344 78 F C 0.588 176.180 175.800 -0.346 0.000 1.112 78 F CA -0.952 56.921 58.000 -0.211 0.000 1.096 78 F CB 2.019 40.962 39.000 -0.096 0.000 1.129 78 F HN -0.032 nan 8.300 nan 0.000 0.486 79 V N 4.386 124.061 119.914 -0.399 0.000 2.398 79 V HA 0.330 4.409 4.120 -0.068 0.000 0.286 79 V C -0.922 174.774 176.094 -0.664 0.000 1.026 79 V CA -0.942 61.130 62.300 -0.380 0.000 0.868 79 V CB 1.076 32.707 31.823 -0.320 0.000 0.982 79 V HN 0.509 nan 8.190 nan 0.000 0.443 80 Y N 2.178 122.370 120.300 -0.180 0.000 2.409 80 Y HA 0.361 4.869 4.550 -0.071 0.000 0.343 80 Y C 0.429 176.191 175.900 -0.230 0.000 0.973 80 Y CA -0.805 57.180 58.100 -0.191 0.000 1.064 80 Y CB 1.619 40.034 38.460 -0.075 0.000 1.207 80 Y HN 0.640 nan 8.280 nan 0.000 0.452 81 N N 2.019 120.638 118.700 -0.135 0.000 2.482 81 N HA 0.233 4.932 4.740 -0.068 0.000 0.242 81 N C 0.504 176.117 175.510 0.171 0.000 1.100 81 N CA -0.254 52.803 53.050 0.012 0.000 0.946 81 N CB 0.605 39.088 38.487 -0.007 0.000 1.227 81 N HN 0.601 nan 8.380 nan 0.000 0.508 82 V N 0.710 120.761 119.914 0.228 0.000 3.649 82 V HA 0.062 4.141 4.120 -0.068 0.000 0.275 82 V C 1.528 177.769 176.094 0.246 0.000 1.281 82 V CA 0.323 62.767 62.300 0.241 0.000 1.143 82 V CB -0.083 31.880 31.823 0.232 0.000 0.892 82 V HN 0.487 nan 8.190 nan 0.000 0.441 83 S N 2.482 118.318 115.700 0.226 0.000 2.372 83 S HA -0.121 4.308 4.470 -0.068 0.000 0.227 83 S C -0.004 174.699 174.600 0.172 0.000 1.044 83 S CA 2.358 60.668 58.200 0.183 0.000 1.050 83 S CB -1.549 61.761 63.200 0.183 0.000 0.901 83 S HN 0.671 nan 8.310 nan 0.000 0.447 84 P HA -0.008 nan 4.420 nan 0.000 0.229 84 P C 0.880 178.380 177.300 0.333 0.000 1.160 84 P CA 0.769 64.003 63.100 0.224 0.000 0.777 84 P CB -0.063 31.765 31.700 0.213 0.000 0.814 85 Y N -0.420 120.001 120.300 0.202 0.000 2.517 85 Y HA 0.097 4.604 4.550 -0.071 0.000 0.281 85 Y C 2.202 178.229 175.900 0.213 0.000 1.125 85 Y CA 0.434 58.693 58.100 0.265 0.000 1.283 85 Y CB -0.518 38.039 38.460 0.162 0.000 1.042 85 Y HN -0.264 nan 8.280 nan 0.000 0.547 86 M N 0.713 120.347 119.600 0.056 0.000 2.089 86 M HA -0.300 4.139 4.480 -0.068 0.000 0.257 86 M C 2.051 178.260 176.300 -0.151 0.000 1.071 86 M CA 2.461 57.736 55.300 -0.041 0.000 1.096 86 M CB -1.153 31.454 32.600 0.011 0.000 1.330 86 M HN 0.576 nan 8.290 nan 0.000 0.403 87 E N -1.270 118.787 120.200 -0.238 0.000 2.418 87 E HA -0.183 4.126 4.350 -0.068 0.000 0.197 87 E C 1.187 177.499 176.600 -0.480 0.000 1.026 87 E CA 1.066 57.243 56.400 -0.372 0.000 0.862 87 E CB -0.282 29.131 29.700 -0.479 0.000 0.799 87 E HN 0.526 nan 8.360 nan 0.000 0.518 88 Y N 0.274 120.441 120.300 -0.222 0.000 2.507 88 Y HA 0.139 4.648 4.550 -0.069 0.000 0.263 88 Y C 0.988 176.679 175.900 -0.349 0.000 1.093 88 Y CA -0.258 57.697 58.100 -0.242 0.000 1.285 88 Y CB -0.225 38.141 38.460 -0.157 0.000 1.115 88 Y HN 0.159 nan 8.280 nan 0.000 0.533 89 H N 3.647 122.378 119.070 -0.565 0.000 3.157 89 H HA -0.035 4.481 4.556 -0.066 0.000 0.299 89 H C -1.822 173.447 175.328 -0.098 0.000 0.961 89 H CA -1.008 54.794 56.048 -0.410 0.000 1.428 89 H CB 1.218 30.808 29.762 -0.285 0.000 1.459 89 H HN 0.106 nan 8.280 nan 0.000 0.566 90 P HA -0.086 nan 4.420 nan 0.000 0.218 90 P C 1.329 178.385 177.300 -0.406 0.000 1.148 90 P CA 1.480 64.417 63.100 -0.272 0.000 0.822 90 P CB 0.055 31.676 31.700 -0.131 0.000 0.784 91 G N -1.588 106.681 108.800 -0.884 0.000 2.848 91 G HA2 0.352 4.271 3.960 -0.068 0.000 0.208 91 G HA3 0.352 4.271 3.960 -0.068 0.000 0.208 91 G C 0.666 175.452 174.900 -0.191 0.000 1.152 91 G CA 0.393 45.210 45.100 -0.472 0.000 0.789 91 G HN 0.588 nan 8.290 nan 0.000 0.531 92 G N -0.336 108.368 108.800 -0.160 0.000 2.712 92 G HA2 -0.175 3.744 3.960 -0.068 0.000 0.683 92 G HA3 -0.175 3.744 3.960 -0.068 0.000 0.683 92 G C 0.393 175.406 174.900 0.188 0.000 1.320 92 G CA 0.042 45.160 45.100 0.029 0.000 0.847 92 G HN 0.209 nan 8.290 nan 0.000 0.553 93 E N -0.308 119.944 120.200 0.086 0.000 2.072 93 E HA -0.062 4.247 4.350 -0.068 0.000 0.190 93 E C 1.754 178.398 176.600 0.075 0.000 0.982 93 E CA 1.131 57.575 56.400 0.074 0.000 0.803 93 E CB -0.016 29.698 29.700 0.024 0.000 0.755 93 E HN 0.522 nan 8.360 nan 0.000 0.453 94 D N 1.089 121.525 120.400 0.059 0.000 2.123 94 D HA -0.162 4.437 4.640 -0.068 0.000 0.196 94 D C 1.872 178.210 176.300 0.064 0.000 0.992 94 D CA 0.930 54.959 54.000 0.049 0.000 0.833 94 D CB -0.116 40.704 40.800 0.033 0.000 0.954 94 D HN 0.124 nan 8.370 nan 0.000 0.455 95 E N 0.157 120.416 120.200 0.098 0.000 2.051 95 E HA -0.138 4.171 4.350 -0.068 0.000 0.192 95 E C 2.218 178.876 176.600 0.095 0.000 0.991 95 E CA 0.302 56.769 56.400 0.113 0.000 0.799 95 E CB -0.360 29.447 29.700 0.179 0.000 0.748 95 E HN 0.203 nan 8.360 nan 0.000 0.449 96 L N 0.845 122.120 121.223 0.085 0.000 2.083 96 L HA -0.118 4.181 4.340 -0.068 0.000 0.209 96 L C 2.186 179.075 176.870 0.032 0.000 1.083 96 L CA 1.426 56.252 54.840 -0.023 0.000 0.752 96 L CB -0.402 41.584 42.059 -0.120 0.000 0.899 96 L HN 0.073 nan 8.230 nan 0.000 0.433 97 M N -0.954 118.674 119.600 0.047 0.000 2.446 97 M HA -0.158 4.281 4.480 -0.068 0.000 0.263 97 M C 2.192 178.517 176.300 0.042 0.000 1.066 97 M CA 1.167 56.495 55.300 0.047 0.000 1.087 97 M CB -1.000 31.625 32.600 0.041 0.000 1.406 97 M HN 0.298 nan 8.290 nan 0.000 0.459 98 R N -0.181 120.343 120.500 0.040 0.000 2.159 98 R HA -0.081 4.218 4.340 -0.068 0.000 0.237 98 R C 1.729 178.051 176.300 0.037 0.000 1.131 98 R CA 1.396 57.517 56.100 0.034 0.000 0.982 98 R CB -0.292 30.025 30.300 0.030 0.000 0.868 98 R HN 0.343 nan 8.270 nan 0.000 0.453 99 A N 0.502 123.350 122.820 0.046 0.000 2.387 99 A HA 0.411 4.690 4.320 -0.068 0.000 0.234 99 A C 0.574 178.199 177.584 0.069 0.000 1.253 99 A CA -0.177 51.892 52.037 0.054 0.000 0.894 99 A CB 0.329 19.365 19.000 0.060 0.000 0.963 99 A HN 0.243 nan 8.150 nan 0.000 0.508 100 A N -0.197 122.663 122.820 0.068 0.000 2.548 100 A HA 0.432 4.711 4.320 -0.068 0.000 0.247 100 A C 1.549 179.182 177.584 0.081 0.000 1.067 100 A CA 0.643 52.730 52.037 0.084 0.000 0.757 100 A CB -0.768 18.271 19.000 0.065 0.000 0.996 100 A HN 1.953 nan 8.150 nan 0.000 0.504 101 G N 1.403 110.274 108.800 0.118 0.000 2.198 101 G HA2 -0.008 3.911 3.960 -0.068 0.000 0.260 101 G HA3 -0.008 3.911 3.960 -0.068 0.000 0.260 101 G C 0.340 175.295 174.900 0.092 0.000 1.025 101 G CA 1.199 46.364 45.100 0.107 0.000 0.769 101 G HN 2.466 nan 8.290 nan 0.000 0.507 102 S N -1.766 113.992 115.700 0.096 0.000 2.705 102 S HA 0.611 5.040 4.470 -0.068 0.000 0.280 102 S C -1.070 173.569 174.600 0.066 0.000 1.174 102 S CA -0.154 58.087 58.200 0.069 0.000 0.823 102 S CB 2.209 65.438 63.200 0.049 0.000 1.162 102 S HN 0.305 nan 8.310 nan 0.000 0.487 103 D N 0.374 120.801 120.400 0.045 0.000 2.338 103 D HA 0.385 4.984 4.640 -0.068 0.000 0.255 103 D C 1.085 177.399 176.300 0.023 0.000 1.237 103 D CA 0.191 54.208 54.000 0.029 0.000 0.883 103 D CB 0.824 41.636 40.800 0.020 0.000 1.087 103 D HN 0.776 nan 8.370 nan 0.000 0.485 104 G N 2.645 111.455 108.800 0.017 0.000 3.141 104 G HA2 -0.083 3.836 3.960 -0.068 0.000 0.218 104 G HA3 -0.083 3.836 3.960 -0.068 0.000 0.218 104 G C 1.347 176.260 174.900 0.023 0.000 1.170 104 G CA 0.049 45.165 45.100 0.027 0.000 0.769 104 G HN 0.491 nan 8.290 nan 0.000 0.546 105 T N 0.366 114.909 114.554 -0.019 0.000 2.684 105 T HA -0.148 4.161 4.350 -0.068 0.000 0.267 105 T C 2.017 176.740 174.700 0.038 0.000 1.036 105 T CA 1.531 63.612 62.100 -0.031 0.000 1.148 105 T CB -0.054 68.786 68.868 -0.046 0.000 0.863 105 T HN 0.515 nan 8.240 nan 0.000 0.436 106 E N 0.536 120.749 120.200 0.022 0.000 2.051 106 E HA -0.090 4.219 4.350 -0.068 0.000 0.192 106 E C 2.202 178.809 176.600 0.012 0.000 0.991 106 E CA 0.802 57.210 56.400 0.014 0.000 0.799 106 E CB -0.200 29.503 29.700 0.005 0.000 0.748 106 E HN 0.419 nan 8.360 nan 0.000 0.449 107 L N 0.031 121.266 121.223 0.021 0.000 2.012 107 L HA -0.177 4.122 4.340 -0.068 0.000 0.210 107 L C 2.464 179.316 176.870 -0.029 0.000 1.073 107 L CA 1.298 56.136 54.840 -0.003 0.000 0.748 107 L CB -0.490 41.578 42.059 0.014 0.000 0.891 107 L HN 0.240 nan 8.230 nan 0.000 0.431 108 F N 1.172 121.053 119.950 -0.115 0.000 2.126 108 F HA -0.284 4.201 4.527 -0.070 0.000 0.299 108 F C 2.154 177.860 175.800 -0.158 0.000 1.096 108 F CA 1.866 59.790 58.000 -0.126 0.000 1.255 108 F CB -0.125 38.829 39.000 -0.077 0.000 0.997 108 F HN 0.121 nan 8.300 nan 0.000 0.479 109 D N -0.220 120.232 120.400 0.088 0.000 2.269 109 D HA -0.180 4.419 4.640 -0.068 0.000 0.208 109 D C 2.134 178.348 176.300 -0.143 0.000 0.963 109 D CA 1.291 55.271 54.000 -0.035 0.000 0.864 109 D CB -0.435 40.358 40.800 -0.012 0.000 0.936 109 D HN 0.632 nan 8.370 nan 0.000 0.505 110 Q N 0.021 119.739 119.800 -0.136 0.000 2.378 110 Q HA -0.003 4.296 4.340 -0.068 0.000 0.205 110 Q C 1.683 177.572 176.000 -0.184 0.000 0.954 110 Q CA 0.810 56.534 55.803 -0.131 0.000 0.901 110 Q CB 0.281 28.966 28.738 -0.087 0.000 0.981 110 Q HN 0.155 nan 8.270 nan 0.000 0.483 111 V N 0.345 120.063 119.914 -0.328 0.000 3.151 111 V HA 0.080 4.159 4.120 -0.068 0.000 0.241 111 V C -0.677 175.189 176.094 -0.381 0.000 1.173 111 V CA 0.897 62.962 62.300 -0.392 0.000 1.154 111 V CB 0.426 31.936 31.823 -0.522 0.000 0.898 111 V HN 0.756 nan 8.190 nan 0.000 0.473 112 H N -0.999 117.864 119.070 -0.345 0.000 2.838 112 H HA 0.341 4.855 4.556 -0.069 0.000 0.234 112 H C 0.814 175.834 175.328 -0.512 0.000 1.397 112 H CA -0.185 55.646 56.048 -0.362 0.000 1.470 112 H CB -0.992 28.582 29.762 -0.314 0.000 1.974 112 H HN 0.318 nan 8.280 nan 0.000 0.625 113 R N -0.243 120.067 120.500 -0.317 0.000 2.241 113 R HA -0.054 4.245 4.340 -0.068 0.000 0.224 113 R C -0.203 175.898 176.300 -0.331 0.000 1.101 113 R CA 1.337 57.202 56.100 -0.391 0.000 0.995 113 R CB -0.168 29.728 30.300 -0.673 0.000 0.870 113 R HN 0.560 nan 8.270 nan 0.000 0.463 114 W N 0.870 122.265 121.300 0.158 0.000 3.239 114 W HA 0.328 4.949 4.660 -0.066 0.000 0.348 114 W C -0.087 176.510 176.519 0.130 0.000 1.183 114 W CA -0.963 56.466 57.345 0.141 0.000 1.819 114 W CB 0.630 30.132 29.460 0.071 0.000 1.091 114 W HN -0.232 nan 8.180 nan 0.000 0.629 115 V N 2.774 122.848 119.914 0.267 0.000 2.673 115 V HA -0.134 3.945 4.120 -0.068 0.000 0.303 115 V C 0.727 176.998 176.094 0.295 0.000 1.046 115 V CA 0.361 62.769 62.300 0.179 0.000 1.126 115 V CB 0.505 32.253 31.823 -0.125 0.000 0.934 115 V HN 0.041 nan 8.190 nan 0.000 0.487 116 N N 4.200 122.963 118.700 0.104 0.000 3.178 116 N HA 0.034 4.733 4.740 -0.068 0.000 0.300 116 N C 0.844 176.261 175.510 -0.157 0.000 1.242 116 N CA -0.173 52.850 53.050 -0.046 0.000 1.192 116 N CB -0.191 38.257 38.487 -0.066 0.000 1.463 116 N HN 0.726 nan 8.380 nan 0.000 0.539 117 Y N -0.075 120.169 120.300 -0.093 0.000 2.293 117 Y HA 0.035 4.546 4.550 -0.066 0.000 0.291 117 Y C 1.637 177.305 175.900 -0.387 0.000 1.137 117 Y CA 0.920 58.847 58.100 -0.287 0.000 1.202 117 Y CB -0.255 37.956 38.460 -0.416 0.000 0.990 117 Y HN 0.240 nan 8.280 nan 0.000 0.537 118 E N 0.430 120.030 120.200 -1.001 0.000 2.077 118 E HA -0.200 4.109 4.350 -0.068 0.000 0.193 118 E C 2.402 178.822 176.600 -0.300 0.000 0.989 118 E CA 1.451 57.492 56.400 -0.597 0.000 0.800 118 E CB -0.207 29.096 29.700 -0.661 0.000 0.746 118 E HN 0.519 nan 8.360 nan 0.000 0.452 119 S N 0.141 115.673 115.700 -0.281 0.000 2.357 119 S HA -0.117 4.312 4.470 -0.068 0.000 0.221 119 S C 2.041 176.547 174.600 -0.157 0.000 1.031 119 S CA 0.923 59.020 58.200 -0.171 0.000 0.982 119 S CB -0.044 63.071 63.200 -0.143 0.000 0.853 119 S HN 0.141 nan 8.310 nan 0.000 0.458 120 M N 0.587 120.071 119.600 -0.195 0.000 2.159 120 M HA 0.020 4.459 4.480 -0.068 0.000 0.263 120 M C 1.279 177.441 176.300 -0.231 0.000 1.063 120 M CA 1.356 56.536 55.300 -0.199 0.000 1.110 120 M CB -0.301 32.158 32.600 -0.235 0.000 1.374 120 M HN 0.303 nan 8.290 nan 0.000 0.411 121 L N -1.079 119.968 121.223 -0.293 0.000 2.700 121 L HA 0.041 4.340 4.340 -0.068 0.000 0.234 121 L C 2.174 179.035 176.870 -0.014 0.000 1.156 121 L CA -0.265 54.411 54.840 -0.273 0.000 0.946 121 L CB -0.275 41.388 42.059 -0.662 0.000 1.216 121 L HN 0.083 nan 8.230 nan 0.000 0.493 122 K N 0.493 120.891 120.400 -0.003 0.000 2.113 122 K HA -0.162 4.117 4.320 -0.068 0.000 0.208 122 K C 1.627 178.275 176.600 0.080 0.000 1.047 122 K CA 1.443 57.778 56.287 0.081 0.000 0.928 122 K CB -0.125 32.382 32.500 0.012 0.000 0.716 122 K HN 0.404 nan 8.250 nan 0.000 0.446 123 E N -0.410 119.814 120.200 0.040 0.000 2.482 123 E HA -0.008 4.301 4.350 -0.068 0.000 0.196 123 E C 1.674 178.301 176.600 0.046 0.000 1.047 123 E CA 1.060 57.480 56.400 0.033 0.000 0.869 123 E CB -0.377 29.334 29.700 0.019 0.000 0.836 123 E HN 0.784 nan 8.360 nan 0.000 0.520 124 C N -0.377 118.974 119.300 0.086 0.000 2.994 124 C HA 0.464 4.883 4.460 -0.068 0.000 0.284 124 C C 0.621 175.658 174.990 0.078 0.000 1.404 124 C CA -1.196 57.871 59.018 0.081 0.000 1.775 124 C CB -1.483 26.319 27.740 0.103 0.000 2.458 124 C HN 0.085 nan 8.230 nan 0.000 0.593 125 L N 1.838 123.103 121.223 0.070 0.000 2.477 125 L HA 0.251 4.550 4.340 -0.068 0.000 0.272 125 L C 1.034 177.734 176.870 -0.284 0.000 1.157 125 L CA 0.473 55.207 54.840 -0.177 0.000 0.889 125 L CB 0.791 42.803 42.059 -0.078 0.000 1.158 125 L HN 0.292 nan 8.230 nan 0.000 0.473 126 V N 4.737 124.364 119.914 -0.478 0.000 2.500 126 V HA 0.467 4.546 4.120 -0.068 0.000 0.243 126 V C 1.245 177.093 176.094 -0.410 0.000 1.039 126 V CA 1.142 63.114 62.300 -0.545 0.000 1.053 126 V CB -0.641 30.566 31.823 -1.026 0.000 0.695 126 V HN 1.091 nan 8.190 nan 0.000 0.463 127 G N -0.238 108.311 108.800 -0.418 0.000 2.403 127 G HA2 0.225 4.144 3.960 -0.068 0.000 0.223 127 G HA3 0.225 4.144 3.960 -0.068 0.000 0.223 127 G C -1.633 173.025 174.900 -0.402 0.000 1.287 127 G CA -0.801 44.095 45.100 -0.340 0.000 0.982 127 G HN 0.048 nan 8.290 nan 0.000 0.471 128 R N -0.166 120.130 120.500 -0.340 0.000 2.750 128 R HA 0.638 4.937 4.340 -0.068 0.000 0.281 128 R C -0.088 176.085 176.300 -0.212 0.000 0.972 128 R CA -1.084 54.798 56.100 -0.363 0.000 0.912 128 R CB 1.393 31.453 30.300 -0.401 0.000 1.187 128 R HN 0.532 nan 8.270 nan 0.000 0.464 129 M N 1.454 120.953 119.600 -0.168 0.000 2.245 129 M HA 0.180 4.619 4.480 -0.068 0.000 0.344 129 M C 0.694 176.948 176.300 -0.075 0.000 1.170 129 M CA -0.284 54.965 55.300 -0.085 0.000 1.135 129 M CB 0.248 32.817 32.600 -0.051 0.000 1.574 129 M HN 0.682 nan 8.290 nan 0.000 0.452 130 A N 4.819 127.614 122.820 -0.042 0.000 2.448 130 A HA 0.491 4.770 4.320 -0.068 0.000 0.239 130 A C 0.102 177.668 177.584 -0.029 0.000 1.080 130 A CA -0.290 51.727 52.037 -0.033 0.000 0.779 130 A CB -0.044 18.948 19.000 -0.013 0.000 1.026 130 A HN 0.867 nan 8.150 nan 0.000 0.499 131 I N -2.381 118.173 120.570 -0.027 0.000 2.846 131 I HA 0.623 4.752 4.170 -0.068 0.000 0.307 131 I C -0.186 175.923 176.117 -0.013 0.000 1.053 131 I CA -1.146 60.142 61.300 -0.020 0.000 1.050 131 I CB 2.074 40.060 38.000 -0.023 0.000 1.239 131 I HN 0.300 nan 8.210 nan 0.000 0.439 132 K N 3.103 123.498 120.400 -0.008 0.000 2.218 132 K HA 0.308 4.587 4.320 -0.068 0.000 0.276 132 K C -1.973 174.623 176.600 -0.006 0.000 1.022 132 K CA -1.077 55.207 56.287 -0.006 0.000 0.946 132 K CB 0.845 33.344 32.500 -0.003 0.000 1.000 132 K HN 0.595 nan 8.250 nan 0.000 0.468 133 P HA -0.184 nan 4.420 nan 0.000 0.217 133 P C 1.047 178.345 177.300 -0.004 0.000 1.148 133 P CA 1.384 64.481 63.100 -0.006 0.000 0.828 133 P CB 0.074 31.771 31.700 -0.005 0.000 0.783 134 A N -0.734 122.085 122.820 -0.002 0.000 2.070 134 A HA -0.135 4.144 4.320 -0.068 0.000 0.220 134 A C 2.262 179.846 177.584 -0.000 0.000 1.159 134 A CA 1.219 53.256 52.037 -0.001 0.000 0.656 134 A CB -1.624 17.377 19.000 0.000 0.000 0.800 134 A HN 0.054 nan 8.150 nan 0.000 0.453 135 V N -0.025 119.889 119.914 -0.001 0.000 2.546 135 V HA -0.230 3.849 4.120 -0.068 0.000 0.254 135 V C 2.089 178.183 176.094 -0.000 0.000 1.076 135 V CA 1.869 64.168 62.300 -0.001 0.000 1.087 135 V CB -0.529 31.292 31.823 -0.003 0.000 0.674 135 V HN 0.629 nan 8.190 nan 0.000 0.470 136 L N -1.128 120.094 121.223 -0.002 0.000 2.592 136 L HA 0.058 4.357 4.340 -0.068 0.000 0.227 136 L C 1.351 178.221 176.870 0.000 0.000 1.127 136 L CA -0.088 54.751 54.840 -0.002 0.000 0.884 136 L CB -0.305 41.752 42.059 -0.004 0.000 1.065 136 L HN 0.061 nan 8.230 nan 0.000 0.457 137 K N 0.000 120.401 120.400 0.001 0.000 2.780 137 K HA 0.000 4.279 4.320 -0.068 0.000 0.191 137 K CA 0.000 56.288 56.287 0.002 0.000 0.838 137 K CB 0.000 32.501 32.500 0.002 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543