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_C 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 0.000 175.984 176.000 -0.026 0.000 1.003 42 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 42 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 43 S N 1.874 117.554 115.700 -0.033 0.000 2.442 43 S HA 0.667 5.137 4.470 -0.000 0.000 0.297 43 S C -0.145 174.427 174.600 -0.048 0.000 1.131 43 S CA -0.515 57.655 58.200 -0.050 0.000 1.092 43 S CB 0.480 63.642 63.200 -0.063 0.000 0.998 43 S HN 0.392 nan 8.310 nan 0.000 0.478 44 M N 4.306 123.872 119.600 -0.058 0.000 2.188 44 M HA 0.163 4.643 4.480 -0.000 0.000 0.354 44 M C -0.531 175.743 176.300 -0.045 0.000 1.342 44 M CA -0.193 55.083 55.300 -0.040 0.000 1.117 44 M CB 0.308 32.885 32.600 -0.038 0.000 1.670 44 M HN 0.595 nan 8.290 nan 0.000 0.466 45 D N 4.918 125.312 120.400 -0.009 0.000 2.339 45 D HA 0.144 4.783 4.640 -0.000 0.000 0.241 45 D C 0.236 176.568 176.300 0.053 0.000 1.183 45 D CA -0.253 53.757 54.000 0.017 0.000 0.859 45 D CB 0.771 41.589 40.800 0.030 0.000 1.067 45 D HN 0.584 nan 8.370 nan 0.000 0.484 46 L N 2.948 124.223 121.223 0.086 0.000 2.554 46 L HA 0.105 4.445 4.340 -0.000 0.000 0.226 46 L C 0.968 177.959 176.870 0.202 0.000 1.137 46 L CA 0.552 55.490 54.840 0.164 0.000 0.863 46 L CB -0.867 41.332 42.059 0.233 0.000 0.985 46 L HN 0.590 nan 8.230 nan 0.000 0.451 47 Q N -0.373 119.538 119.800 0.185 0.000 2.460 47 Q HA -0.160 4.180 4.340 -0.000 0.000 0.311 47 Q C 0.657 176.754 176.000 0.162 0.000 1.396 47 Q CA 0.381 56.271 55.803 0.146 0.000 0.838 47 Q CB -2.144 26.649 28.738 0.092 0.000 1.140 47 Q HN 0.523 nan 8.270 nan 0.000 0.415 48 G N 1.129 110.074 108.800 0.242 0.000 2.378 48 G HA2 0.262 4.222 3.960 -0.000 0.000 0.255 48 G HA3 0.262 4.222 3.960 -0.000 0.000 0.255 48 G C -0.376 174.526 174.900 0.004 0.000 1.270 48 G CA -0.263 44.895 45.100 0.098 0.000 0.876 48 G HN 0.316 nan 8.290 nan 0.000 0.521 49 E N 1.773 121.954 120.200 -0.033 0.000 2.156 49 E HA 0.327 4.677 4.350 -0.000 0.000 0.279 49 E C -0.775 175.779 176.600 -0.077 0.000 0.965 49 E CA -0.881 55.497 56.400 -0.037 0.000 0.789 49 E CB 1.155 30.841 29.700 -0.022 0.000 1.098 49 E HN 0.305 nan 8.360 nan 0.000 0.397 50 L N 5.075 126.253 121.223 -0.074 0.000 2.290 50 L HA 0.281 4.621 4.340 -0.000 0.000 0.284 50 L C -0.772 176.060 176.870 -0.062 0.000 1.078 50 L CA -0.042 54.747 54.840 -0.084 0.000 0.815 50 L CB 0.859 42.874 42.059 -0.074 0.000 1.162 50 L HN 0.591 nan 8.230 nan 0.000 0.435 51 D N 2.976 123.350 120.400 -0.044 0.000 2.440 51 D HA 0.278 4.918 4.640 -0.000 0.000 0.258 51 D C 0.908 177.141 176.300 -0.113 0.000 1.092 51 D CA -0.552 53.413 54.000 -0.058 0.000 1.016 51 D CB 0.569 41.373 40.800 0.006 0.000 1.141 51 D HN 0.565 nan 8.370 nan 0.000 0.552 52 R N -0.416 119.924 120.500 -0.267 0.000 2.193 52 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 52 R C 0.505 176.565 176.300 -0.400 0.000 1.110 52 R CA 1.060 56.920 56.100 -0.400 0.000 0.988 52 R CB -0.680 29.263 30.300 -0.596 0.000 0.871 52 R HN 0.382 nan 8.270 nan 0.000 0.458 53 F N 0.668 120.618 119.950 -0.000 0.000 2.732 53 F HA 0.388 4.914 4.527 -0.000 0.000 0.303 53 F C 1.597 177.405 175.800 0.013 0.000 1.110 53 F CA 0.315 58.326 58.000 0.019 0.000 1.355 53 F CB 0.592 39.622 39.000 0.050 0.000 1.081 53 F HN 0.320 nan 8.300 nan 0.000 0.565 54 G N 0.113 108.973 108.800 0.100 0.000 2.179 54 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 54 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 54 G C 0.746 175.669 174.900 0.039 0.000 0.977 54 G CA -0.164 44.962 45.100 0.044 0.000 0.641 54 G HN 0.761 nan 8.290 nan 0.000 0.533 55 G N -0.537 108.337 108.800 0.124 0.000 2.539 55 G HA2 0.571 4.531 3.960 -0.000 0.000 0.258 55 G HA3 0.571 4.531 3.960 -0.000 0.000 0.258 55 G C -0.088 174.826 174.900 0.024 0.000 1.202 55 G CA -0.468 44.719 45.100 0.145 0.000 0.851 55 G HN 0.438 nan 8.290 nan 0.000 0.556 56 I N 0.651 121.188 120.570 -0.054 0.000 2.406 56 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 56 I C -0.107 175.987 176.117 -0.039 0.000 0.999 56 I CA -0.544 60.596 61.300 -0.267 0.000 1.124 56 I CB 1.474 38.918 38.000 -0.927 0.000 1.289 56 I HN 0.230 nan 8.210 nan 0.000 0.441 57 S N 4.972 120.677 115.700 0.008 0.000 2.451 57 S HA 0.659 5.129 4.470 -0.000 0.000 0.301 57 S C -0.231 174.451 174.600 0.137 0.000 1.116 57 S CA -0.554 57.749 58.200 0.171 0.000 1.093 57 S CB 2.204 65.502 63.200 0.163 0.000 1.017 57 S HN 0.321 nan 8.310 nan 0.000 0.482 58 V N 4.470 124.521 119.914 0.229 0.000 2.409 58 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 58 V C -0.180 176.050 176.094 0.227 0.000 1.020 58 V CA -0.762 61.664 62.300 0.210 0.000 0.848 58 V CB 1.537 33.510 31.823 0.251 0.000 0.990 58 V HN 0.742 nan 8.190 nan 0.000 0.430 59 R N 4.544 125.134 120.500 0.150 0.000 2.338 59 R HA 0.430 4.770 4.340 -0.000 0.000 0.317 59 R C 0.311 176.630 176.300 0.032 0.000 0.968 59 R CA -0.794 55.374 56.100 0.112 0.000 0.849 59 R CB 1.650 31.982 30.300 0.052 0.000 1.128 59 R HN 0.505 nan 8.270 nan 0.000 0.448 60 L N 2.229 123.444 121.223 -0.014 0.000 2.201 60 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 60 L C 2.155 178.990 176.870 -0.059 0.000 1.105 60 L CA 1.641 56.402 54.840 -0.131 0.000 0.775 60 L CB -0.977 40.958 42.059 -0.208 0.000 0.913 60 L HN 0.781 nan 8.230 nan 0.000 0.440 61 A N -0.629 122.189 122.820 -0.003 0.000 2.067 61 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 61 A C 2.409 179.995 177.584 0.004 0.000 1.158 61 A CA 0.840 52.882 52.037 0.008 0.000 0.661 61 A CB -0.291 18.720 19.000 0.018 0.000 0.801 61 A HN 0.305 nan 8.150 nan 0.000 0.452 62 R N -1.389 119.114 120.500 0.004 0.000 2.075 62 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 62 R C 1.953 178.256 176.300 0.005 0.000 1.114 62 R CA 1.150 57.255 56.100 0.008 0.000 0.972 62 R CB -0.411 29.900 30.300 0.017 0.000 0.869 62 R HN 0.463 nan 8.270 nan 0.000 0.437 63 L N 0.960 122.178 121.223 -0.009 0.000 2.201 63 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 63 L C 0.026 176.880 176.870 -0.027 0.000 1.105 63 L CA 1.796 56.626 54.840 -0.016 0.000 0.775 63 L CB 0.051 42.083 42.059 -0.046 0.000 0.913 63 L HN 0.031 nan 8.230 nan 0.000 0.440 64 D N -1.792 118.590 120.400 -0.031 0.000 3.118 64 D HA 0.274 4.914 4.640 -0.000 0.000 0.286 64 D C 0.977 177.288 176.300 0.018 0.000 1.255 64 D CA 0.550 54.547 54.000 -0.005 0.000 0.748 64 D CB 0.391 41.181 40.800 -0.018 0.000 1.332 64 D HN 0.114 nan 8.370 nan 0.000 0.575 65 A N 0.777 123.606 122.820 0.015 0.000 2.019 65 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 65 A C 1.800 179.398 177.584 0.023 0.000 1.164 65 A CA 0.841 52.889 52.037 0.018 0.000 0.644 65 A CB -0.220 18.788 19.000 0.014 0.000 0.805 65 A HN 0.543 nan 8.150 nan 0.000 0.449 66 L N -1.234 120.005 121.223 0.027 0.000 2.592 66 L HA 0.069 4.409 4.340 -0.000 0.000 0.227 66 L C 0.362 177.253 176.870 0.034 0.000 1.127 66 L CA 0.275 55.131 54.840 0.027 0.000 0.884 66 L CB -0.149 41.924 42.059 0.024 0.000 1.065 66 L HN 0.348 nan 8.230 nan 0.000 0.457 67 D N 1.274 121.703 120.400 0.050 0.000 2.705 67 D HA -0.208 4.432 4.640 -0.000 0.000 0.240 67 D C 0.854 177.190 176.300 0.059 0.000 1.137 67 D CA 0.628 54.666 54.000 0.065 0.000 0.677 67 D CB -0.422 40.402 40.800 0.039 0.000 1.049 67 D HN 0.321 nan 8.370 nan 0.000 0.427 68 R N -0.604 119.941 120.500 0.075 0.000 2.509 68 R HA 0.224 4.564 4.340 -0.000 0.000 0.297 68 R C 0.367 176.724 176.300 0.094 0.000 0.951 68 R CA -0.608 55.531 56.100 0.064 0.000 1.103 68 R CB 0.692 31.021 30.300 0.047 0.000 1.283 68 R HN 0.139 nan 8.270 nan 0.000 0.534 69 L N 1.666 122.985 121.223 0.161 0.000 2.305 69 L HA 0.248 4.588 4.340 -0.000 0.000 0.281 69 L C -0.415 176.626 176.870 0.286 0.000 1.085 69 L CA -0.286 54.683 54.840 0.214 0.000 0.813 69 L CB 1.187 43.365 42.059 0.199 0.000 1.157 69 L HN -0.064 nan 8.230 nan 0.000 0.436 70 D N 3.227 123.757 120.400 0.217 0.000 2.350 70 D HA 0.382 5.022 4.640 -0.000 0.000 0.249 70 D C 0.983 177.473 176.300 0.316 0.000 1.119 70 D CA 0.521 54.630 54.000 0.182 0.000 0.886 70 D CB 1.736 42.605 40.800 0.115 0.000 1.195 70 D HN 0.754 nan 8.370 nan 0.000 0.437 71 A N 3.678 126.630 122.820 0.221 0.000 1.902 71 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 71 A C 2.121 179.887 177.584 0.304 0.000 1.181 71 A CA 1.807 54.028 52.037 0.307 0.000 0.623 71 A CB -1.043 17.991 19.000 0.057 0.000 0.818 71 A HN 0.693 nan 8.150 nan 0.000 0.443 72 A N -0.284 122.637 122.820 0.168 0.000 1.930 72 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 72 A C 2.467 180.115 177.584 0.106 0.000 1.175 72 A CA 1.931 54.036 52.037 0.113 0.000 0.627 72 A CB -0.888 18.152 19.000 0.066 0.000 0.815 72 A HN 1.005 nan 8.150 nan 0.000 0.443 73 A N -1.117 121.782 122.820 0.132 0.000 1.898 73 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 73 A C 2.009 179.662 177.584 0.115 0.000 1.181 73 A CA 1.519 53.617 52.037 0.102 0.000 0.620 73 A CB -0.711 18.353 19.000 0.107 0.000 0.819 73 A HN 0.664 nan 8.150 nan 0.000 0.442 74 F N 0.827 120.814 119.950 0.061 0.000 2.126 74 F HA -0.225 4.302 4.527 0.000 0.000 0.299 74 F C 2.416 178.208 175.800 -0.012 0.000 1.096 74 F CA 2.209 60.200 58.000 -0.016 0.000 1.255 74 F CB -0.497 38.472 39.000 -0.051 0.000 0.997 74 F HN 0.429 nan 8.300 nan 0.000 0.479 75 Q N 0.442 120.199 119.800 -0.073 0.000 2.084 75 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 75 Q C 2.244 178.123 176.000 -0.203 0.000 0.978 75 Q CA 1.937 57.633 55.803 -0.178 0.000 0.844 75 Q CB -0.174 28.559 28.738 -0.009 0.000 0.898 75 Q HN 0.424 nan 8.270 nan 0.000 0.426 76 K N -0.468 119.859 120.400 -0.121 0.000 2.026 76 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 76 K C 2.104 178.604 176.600 -0.167 0.000 1.048 76 K CA 1.158 57.379 56.287 -0.111 0.000 0.929 76 K CB -0.421 32.042 32.500 -0.061 0.000 0.713 76 K HN 0.411 nan 8.250 nan 0.000 0.439 77 G N 1.680 110.363 108.800 -0.195 0.000 2.440 77 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 77 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 77 G C 1.442 176.143 174.900 -0.332 0.000 1.154 77 G CA 0.641 45.605 45.100 -0.227 0.000 0.767 77 G HN 0.165 nan 8.290 nan 0.000 0.552 78 L N 0.389 121.318 121.223 -0.491 0.000 2.056 78 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 78 L C 2.842 179.557 176.870 -0.259 0.000 1.078 78 L CA 2.487 57.043 54.840 -0.473 0.000 0.749 78 L CB -0.766 40.834 42.059 -0.764 0.000 0.901 78 L HN 0.430 nan 8.230 nan 0.000 0.433 79 Q N -0.574 119.099 119.800 -0.212 0.000 2.061 79 Q HA -0.246 4.093 4.340 -0.000 0.000 0.204 79 Q C 2.119 178.024 176.000 -0.157 0.000 0.984 79 Q CA 2.321 58.047 55.803 -0.129 0.000 0.846 79 Q CB -0.279 28.399 28.738 -0.100 0.000 0.902 79 Q HN 0.621 nan 8.270 nan 0.000 0.421 80 A N 0.605 123.308 122.820 -0.196 0.000 1.877 80 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 80 A C 2.322 179.705 177.584 -0.336 0.000 1.186 80 A CA 1.710 53.617 52.037 -0.216 0.000 0.620 80 A CB -1.151 17.733 19.000 -0.193 0.000 0.822 80 A HN 0.593 nan 8.150 nan 0.000 0.443 81 A N -0.591 121.941 122.820 -0.480 0.000 1.902 81 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 81 A C 2.236 179.288 177.584 -0.887 0.000 1.181 81 A CA 1.841 53.300 52.037 -0.963 0.000 0.623 81 A CB -0.933 17.361 19.000 -1.176 0.000 0.818 81 A HN 0.390 nan 8.150 nan 0.000 0.443 82 V N -0.140 119.578 119.914 -0.327 0.000 2.343 82 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 82 V C 2.706 178.776 176.094 -0.039 0.000 1.051 82 V CA 2.228 64.527 62.300 -0.002 0.000 1.036 82 V CB -0.753 31.110 31.823 0.067 0.000 0.654 82 V HN 0.693 nan 8.190 nan 0.000 0.451 83 Q N -0.391 119.343 119.800 -0.110 0.000 2.061 83 Q HA -0.321 4.019 4.340 -0.000 0.000 0.204 83 Q C 2.396 178.346 176.000 -0.084 0.000 0.984 83 Q CA 2.394 58.147 55.803 -0.083 0.000 0.846 83 Q CB -0.109 28.575 28.738 -0.092 0.000 0.902 83 Q HN 0.653 nan 8.270 nan 0.000 0.421 84 Q N -0.227 119.469 119.800 -0.173 0.000 2.096 84 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 84 Q C 1.559 177.552 176.000 -0.011 0.000 0.982 84 Q CA 1.945 57.656 55.803 -0.153 0.000 0.850 84 Q CB -0.458 28.109 28.738 -0.284 0.000 0.901 84 Q HN 0.462 nan 8.270 nan 0.000 0.422 85 W N 0.595 121.881 121.300 -0.025 0.000 2.436 85 W HA 0.064 4.724 4.660 -0.000 0.000 0.284 85 W C 2.299 178.786 176.519 -0.052 0.000 1.225 85 W CA 0.960 58.289 57.345 -0.027 0.000 1.271 85 W CB -0.757 28.695 29.460 -0.012 0.000 1.114 85 W HN 0.317 nan 8.180 nan 0.000 0.559 86 R N 1.047 121.632 120.500 0.143 0.000 2.073 86 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 86 R C 2.504 178.813 176.300 0.014 0.000 1.134 86 R CA 2.436 58.553 56.100 0.028 0.000 0.952 86 R CB -0.597 29.694 30.300 -0.015 0.000 0.850 86 R HN 0.087 nan 8.270 nan 0.000 0.433 87 S N -0.078 115.633 115.700 0.019 0.000 2.447 87 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 87 S C 1.433 176.049 174.600 0.025 0.000 1.006 87 S CA 1.147 59.352 58.200 0.009 0.000 0.957 87 S CB -0.068 63.131 63.200 -0.003 0.000 0.773 87 S HN 0.450 nan 8.310 nan 0.000 0.507 88 E N 0.703 120.940 120.200 0.062 0.000 2.482 88 E HA 0.190 4.540 4.350 -0.000 0.000 0.196 88 E C 1.195 177.818 176.600 0.038 0.000 1.047 88 E CA 0.218 56.660 56.400 0.071 0.000 0.869 88 E CB -0.357 29.429 29.700 0.142 0.000 0.836 88 E HN 0.764 nan 8.360 nan 0.000 0.520 89 G N 2.091 110.901 108.800 0.016 0.000 2.147 89 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 89 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 89 G C 0.063 174.943 174.900 -0.033 0.000 1.005 89 G CA -0.143 44.945 45.100 -0.019 0.000 0.713 89 G HN -0.004 nan 8.290 nan 0.000 0.515 90 R N 0.013 120.501 120.500 -0.019 0.000 2.641 90 R HA 0.444 4.784 4.340 -0.000 0.000 0.269 90 R C 1.875 178.106 176.300 -0.114 0.000 1.074 90 R CA 0.448 56.517 56.100 -0.052 0.000 1.133 90 R CB 0.163 30.424 30.300 -0.064 0.000 1.029 90 R HN 0.509 nan 8.270 nan 0.000 0.488 91 T N -2.185 112.303 114.554 -0.110 0.000 3.010 91 T HA 0.328 4.678 4.350 -0.000 0.000 0.252 91 T C 0.695 175.235 174.700 -0.266 0.000 1.047 91 T CA 0.504 62.493 62.100 -0.184 0.000 1.140 91 T CB 0.345 69.177 68.868 -0.061 0.000 0.885 91 T HN 0.655 nan 8.240 nan 0.000 0.464 92 A N 0.197 122.927 122.820 -0.150 0.000 2.612 92 A HA 0.676 4.996 4.320 -0.000 0.000 0.293 92 A C -1.488 175.999 177.584 -0.162 0.000 1.075 92 A CA -0.785 51.129 52.037 -0.206 0.000 0.680 92 A CB 1.666 20.547 19.000 -0.199 0.000 1.279 92 A HN 0.240 nan 8.150 nan 0.000 0.411 93 V N 0.314 120.091 119.914 -0.228 0.000 2.513 93 V HA 0.598 4.718 4.120 -0.000 0.000 0.299 93 V C -1.144 174.898 176.094 -0.086 0.000 1.035 93 V CA -0.285 61.994 62.300 -0.035 0.000 0.889 93 V CB 1.305 33.269 31.823 0.234 0.000 0.988 93 V HN 0.835 nan 8.190 nan 0.000 0.440 94 W N 4.464 125.835 121.300 0.118 0.000 2.632 94 W HA 0.790 5.450 4.660 0.000 0.000 0.328 94 W C -0.730 175.787 176.519 -0.003 0.000 1.044 94 W CA -0.537 56.838 57.345 0.050 0.000 1.225 94 W CB 1.475 30.930 29.460 -0.007 0.000 1.396 94 W HN 0.275 nan 8.180 nan 0.000 0.499 95 L N 4.516 125.777 121.223 0.063 0.000 2.376 95 L HA 0.388 4.728 4.340 -0.000 0.000 0.275 95 L C -0.446 176.311 176.870 -0.189 0.000 0.987 95 L CA -0.956 53.862 54.840 -0.038 0.000 0.828 95 L CB 1.214 43.181 42.059 -0.153 0.000 1.249 95 L HN 0.410 nan 8.230 nan 0.000 0.409 96 H N 5.366 124.493 119.070 0.095 0.000 2.556 96 H HA 0.487 5.043 4.556 -0.000 0.000 0.310 96 H C -0.599 174.751 175.328 0.036 0.000 1.057 96 H CA -0.408 55.682 56.048 0.070 0.000 1.264 96 H CB 2.138 31.938 29.762 0.064 0.000 1.404 96 H HN 0.438 nan 8.280 nan 0.000 0.462 97 I N 5.555 126.196 120.570 0.120 0.000 2.411 97 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 97 I C -2.412 173.764 176.117 0.099 0.000 1.012 97 I CA -2.207 59.149 61.300 0.093 0.000 1.119 97 I CB 2.005 40.059 38.000 0.090 0.000 1.261 97 I HN 0.213 nan 8.210 nan 0.000 0.448 98 P HA 0.057 nan 4.420 nan 0.000 0.265 98 P C 1.040 178.375 177.300 0.059 0.000 1.187 98 P CA 0.155 63.296 63.100 0.068 0.000 0.766 98 P CB 1.113 32.847 31.700 0.057 0.000 0.820 99 I N 2.571 123.168 120.570 0.046 0.000 2.361 99 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 99 I C 1.461 177.587 176.117 0.015 0.000 1.133 99 I CA 1.423 62.744 61.300 0.035 0.000 1.413 99 I CB 0.025 38.040 38.000 0.025 0.000 1.073 99 I HN 0.315 nan 8.210 nan 0.000 0.424 100 L N -0.157 121.071 121.223 0.009 0.000 2.552 100 L HA -0.084 4.256 4.340 -0.000 0.000 0.227 100 L C 1.530 178.379 176.870 -0.036 0.000 1.146 100 L CA 0.544 55.377 54.840 -0.012 0.000 0.858 100 L CB -0.274 41.782 42.059 -0.005 0.000 0.969 100 L HN 0.302 nan 8.230 nan 0.000 0.451 101 Q N -1.137 118.654 119.800 -0.015 0.000 2.201 101 Q HA 0.103 4.443 4.340 -0.000 0.000 0.217 101 Q C 1.479 177.409 176.000 -0.117 0.000 0.860 101 Q CA -0.219 55.550 55.803 -0.056 0.000 0.984 101 Q CB 0.558 29.375 28.738 0.132 0.000 1.095 101 Q HN 0.254 nan 8.270 nan 0.000 0.477 102 S N 0.993 116.645 115.700 -0.080 0.000 2.547 102 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 102 S C 1.717 176.247 174.600 -0.117 0.000 0.980 102 S CA 0.498 58.676 58.200 -0.038 0.000 0.941 102 S CB -0.126 63.087 63.200 0.023 0.000 0.763 102 S HN 0.513 nan 8.310 nan 0.000 0.532 103 R N 0.558 120.883 120.500 -0.292 0.000 2.200 103 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 103 R C 0.958 177.078 176.300 -0.299 0.000 1.127 103 R CA 1.442 57.340 56.100 -0.337 0.000 0.989 103 R CB -0.813 29.208 30.300 -0.466 0.000 0.869 103 R HN 0.350 nan 8.270 nan 0.000 0.459 104 F N 1.210 121.122 119.950 -0.064 0.000 2.558 104 F HA 0.166 4.693 4.527 -0.000 0.000 0.298 104 F C 2.005 177.810 175.800 0.008 0.000 1.119 104 F CA -0.160 57.799 58.000 -0.069 0.000 1.451 104 F CB -0.232 38.515 39.000 -0.423 0.000 1.091 104 F HN -0.083 nan 8.300 nan 0.000 0.563 105 I N -0.051 120.580 120.570 0.102 0.000 2.133 105 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 105 I C 2.713 178.835 176.117 0.007 0.000 1.074 105 I CA 1.252 62.565 61.300 0.022 0.000 1.342 105 I CB -0.875 37.130 38.000 0.008 0.000 1.053 105 I HN 0.089 nan 8.210 nan 0.000 0.404 106 A N 1.314 124.147 122.820 0.022 0.000 1.892 106 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 106 A C 0.073 177.688 177.584 0.050 0.000 1.188 106 A CA 2.070 54.121 52.037 0.023 0.000 0.631 106 A CB -2.099 16.916 19.000 0.025 0.000 0.822 106 A HN 0.287 nan 8.150 nan 0.000 0.447 107 P HA -0.136 nan 4.420 nan 0.000 0.215 107 P C 1.715 179.072 177.300 0.095 0.000 1.153 107 P CA 1.972 65.135 63.100 0.106 0.000 0.853 107 P CB -0.154 31.657 31.700 0.184 0.000 0.788 108 A N 0.045 122.926 122.820 0.102 0.000 1.902 108 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 108 A C 2.346 180.035 177.584 0.175 0.000 1.181 108 A CA 2.086 54.148 52.037 0.041 0.000 0.623 108 A CB -1.610 17.277 19.000 -0.188 0.000 0.818 108 A HN 0.191 nan 8.150 nan 0.000 0.443 109 A N 0.473 123.341 122.820 0.079 0.000 1.908 109 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 109 A C 2.488 180.114 177.584 0.070 0.000 1.181 109 A CA 2.446 54.518 52.037 0.059 0.000 0.627 109 A CB -1.059 17.926 19.000 -0.025 0.000 0.818 109 A HN 1.107 nan 8.150 nan 0.000 0.445 110 S N -0.350 115.388 115.700 0.063 0.000 2.442 110 S HA -0.006 4.464 4.470 -0.000 0.000 0.236 110 S C 1.413 176.047 174.600 0.057 0.000 1.007 110 S CA 1.310 59.539 58.200 0.048 0.000 0.965 110 S CB -0.515 62.708 63.200 0.039 0.000 0.773 110 S HN 0.446 nan 8.310 nan 0.000 0.504 111 L N 0.736 122.021 121.223 0.103 0.000 2.611 111 L HA 0.390 4.730 4.340 -0.000 0.000 0.229 111 L C 1.771 178.683 176.870 0.069 0.000 1.137 111 L CA 0.324 55.227 54.840 0.106 0.000 0.901 111 L CB -0.215 41.947 42.059 0.172 0.000 1.098 111 L HN 0.606 nan 8.230 nan 0.000 0.456 112 G N -0.738 108.095 108.800 0.056 0.000 2.184 112 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.206 112 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.206 112 G C 0.141 174.989 174.900 -0.087 0.000 0.995 112 G CA -0.657 44.421 45.100 -0.037 0.000 0.651 112 G HN 0.119 nan 8.290 nan 0.000 0.511 113 F N 1.152 121.073 119.950 -0.049 0.000 2.506 113 F HA 0.526 5.053 4.527 0.000 0.000 0.351 113 F C 1.324 177.053 175.800 -0.120 0.000 1.136 113 F CA 0.092 58.044 58.000 -0.079 0.000 1.298 113 F CB 0.737 39.692 39.000 -0.075 0.000 1.145 113 F HN 0.187 nan 8.300 nan 0.000 0.593 114 C N 2.468 121.802 119.300 0.057 0.000 2.889 114 C HA 0.500 4.960 4.460 -0.000 0.000 0.307 114 C C -0.553 174.445 174.990 0.014 0.000 1.251 114 C CA -1.387 57.619 59.018 -0.019 0.000 1.593 114 C CB 1.277 29.029 27.740 0.019 0.000 2.104 114 C HN 0.488 nan 8.230 nan 0.000 0.476 115 F N 1.870 121.878 119.950 0.097 0.000 2.538 115 F HA 0.165 4.692 4.527 0.000 0.000 0.371 115 F C 1.718 177.600 175.800 0.135 0.000 1.087 115 F CA 0.519 58.578 58.000 0.098 0.000 1.250 115 F CB 0.151 39.190 39.000 0.065 0.000 1.110 115 F HN 0.736 nan 8.300 nan 0.000 0.570 116 H N 3.606 122.855 119.070 0.298 0.000 2.361 116 H HA 0.049 4.605 4.556 -0.000 0.000 0.308 116 H C 0.137 175.676 175.328 0.352 0.000 1.053 116 H CA 1.477 57.710 56.048 0.309 0.000 1.377 116 H CB 0.488 30.507 29.762 0.429 0.000 1.434 116 H HN 0.713 nan 8.280 nan 0.000 0.548 117 H N -1.770 117.501 119.070 0.336 0.000 2.902 117 H HA 0.609 5.165 4.556 -0.000 0.000 0.297 117 H C -1.745 173.675 175.328 0.153 0.000 1.406 117 H CA -0.436 55.714 56.048 0.170 0.000 1.134 117 H CB 1.089 30.960 29.762 0.182 0.000 1.833 117 H HN 0.252 nan 8.280 nan 0.000 0.527 118 A N 1.042 123.938 122.820 0.126 0.000 2.515 118 A HA 0.521 4.841 4.320 -0.000 0.000 0.298 118 A C -0.743 176.929 177.584 0.146 0.000 1.059 118 A CA -0.822 51.243 52.037 0.046 0.000 0.698 118 A CB 2.179 21.137 19.000 -0.071 0.000 1.289 118 A HN 0.597 nan 8.150 nan 0.000 0.404 119 E N 0.436 120.713 120.200 0.128 0.000 2.267 119 E HA 0.394 4.744 4.350 -0.000 0.000 0.258 119 E C 0.945 177.576 176.600 0.052 0.000 1.074 119 E CA -0.450 56.012 56.400 0.104 0.000 0.915 119 E CB 1.070 30.837 29.700 0.113 0.000 1.186 119 E HN 0.543 nan 8.360 nan 0.000 0.439 120 S N 1.055 116.779 115.700 0.039 0.000 2.372 120 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 120 S C 0.988 175.601 174.600 0.021 0.000 1.044 120 S CA 2.127 60.340 58.200 0.022 0.000 1.050 120 S CB -0.176 63.036 63.200 0.019 0.000 0.901 120 S HN 0.567 nan 8.310 nan 0.000 0.447 121 D N -0.180 120.239 120.400 0.032 0.000 2.462 121 D HA 0.201 4.841 4.640 -0.000 0.000 0.221 121 D C 0.084 176.410 176.300 0.043 0.000 1.173 121 D CA 0.044 54.063 54.000 0.031 0.000 0.831 121 D CB 0.048 40.865 40.800 0.029 0.000 1.001 121 D HN 0.362 nan 8.370 nan 0.000 0.499 122 S N -0.873 114.858 115.700 0.052 0.000 2.595 122 S HA 0.592 5.062 4.470 -0.000 0.000 0.270 122 S C -1.029 173.610 174.600 0.066 0.000 1.145 122 S CA -0.664 57.578 58.200 0.070 0.000 0.825 122 S CB 1.495 64.748 63.200 0.088 0.000 1.107 122 S HN 0.281 nan 8.310 nan 0.000 0.461 123 S N 0.334 116.087 115.700 0.088 0.000 2.570 123 S HA 0.852 5.322 4.470 -0.000 0.000 0.286 123 S C -0.925 173.714 174.600 0.066 0.000 1.099 123 S CA -0.705 57.551 58.200 0.092 0.000 0.913 123 S CB 1.708 65.052 63.200 0.240 0.000 1.085 123 S HN 0.897 nan 8.310 nan 0.000 0.480 124 T N 2.531 117.068 114.554 -0.029 0.000 2.812 124 T HA 0.659 5.009 4.350 -0.000 0.000 0.282 124 T C -1.073 173.690 174.700 0.105 0.000 0.990 124 T CA -0.382 61.663 62.100 -0.091 0.000 0.960 124 T CB 0.809 69.500 68.868 -0.296 0.000 0.948 124 T HN 0.487 nan 8.240 nan 0.000 0.438 125 L N 2.023 123.290 121.223 0.073 0.000 2.319 125 L HA 0.846 5.186 4.340 -0.000 0.000 0.267 125 L C 0.317 177.285 176.870 0.163 0.000 1.011 125 L CA -0.412 54.507 54.840 0.133 0.000 0.818 125 L CB 2.326 44.403 42.059 0.030 0.000 1.316 125 L HN 0.628 nan 8.230 nan 0.000 0.432 126 T N 1.549 116.181 114.554 0.130 0.000 2.900 126 T HA 0.727 5.077 4.350 -0.000 0.000 0.303 126 T C -2.041 172.493 174.700 -0.277 0.000 1.142 126 T CA -0.377 61.591 62.100 -0.221 0.000 1.007 126 T CB 1.144 69.507 68.868 -0.842 0.000 1.156 126 T HN 0.464 nan 8.240 nan 0.000 0.490 127 L N 4.317 125.193 121.223 -0.578 0.000 2.406 127 L HA 0.715 5.055 4.340 -0.000 0.000 0.272 127 L C -1.283 175.370 176.870 -0.362 0.000 0.980 127 L CA -0.600 53.839 54.840 -0.669 0.000 0.831 127 L CB 1.525 42.755 42.059 -1.380 0.000 1.253 127 L HN 0.871 nan 8.230 nan 0.000 0.406 128 W N 6.092 127.175 121.300 -0.361 0.000 2.253 128 W HA 0.397 5.057 4.660 -0.000 0.000 0.322 128 W C -0.249 176.159 176.519 -0.186 0.000 1.342 128 W CA -0.149 57.053 57.345 -0.239 0.000 1.218 128 W CB 0.786 30.144 29.460 -0.170 0.000 1.205 128 W HN 0.650 nan 8.180 nan 0.000 0.551 129 L N 5.083 125.846 121.223 -0.766 0.000 2.433 129 L HA 0.363 4.703 4.340 -0.000 0.000 0.200 129 L C 0.766 176.806 176.870 -1.384 0.000 1.059 129 L CA 0.295 54.678 54.840 -0.762 0.000 0.835 129 L CB -0.241 41.576 42.059 -0.402 0.000 1.076 129 L HN 0.524 nan 8.230 nan 0.000 0.481 130 R N -1.264 118.280 120.500 -1.594 0.000 2.741 130 R HA 0.374 4.714 4.340 -0.000 0.000 0.274 130 R C -1.085 174.840 176.300 -0.625 0.000 1.029 130 R CA -0.880 54.506 56.100 -1.190 0.000 0.880 130 R CB 1.254 31.266 30.300 -0.481 0.000 1.264 130 R HN -0.293 nan 8.270 nan 0.000 0.465 131 E N 0.000 120.183 120.200 -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 56.508 56.400 0.179 0.000 0.976 131 E CB 0.000 29.845 29.700 0.242 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440