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 3l91_1_A DATA FIRST_RESID 29 DATA SEQUENCE TGLAADIRWT AYGVPHIRAK DERGLGYGIG YAYARDNAcL LAEEIVTARG DATA SEQUENCE ERARYFGSEG KSSAELDNLP SDIFYAWLNQ PEALQAFWQA QTPAVRQLLE DATA SEQUENCE GYAAGFNRFL READGKTTSc LGQPWLRAIA TDDLLRLTRR LLVEGGVGQF DATA SEQUENCE ADALVAAAPP GAEK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.651 174.700 -0.082 0.000 1.109 29 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 29 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 30 G N -0.180 108.565 108.800 -0.090 0.000 2.176 30 G HA2 0.015 3.976 3.960 0.001 0.000 0.252 30 G HA3 0.015 3.976 3.960 0.001 0.000 0.252 30 G C -0.016 174.814 174.900 -0.118 0.000 1.024 30 G CA 0.495 45.548 45.100 -0.078 0.000 0.755 30 G HN 1.184 nan 8.290 nan 0.000 0.507 31 L N 0.210 121.295 121.223 -0.229 0.000 2.305 31 L HA 0.814 5.155 4.340 0.001 0.000 0.284 31 L C 0.357 176.990 176.870 -0.396 0.000 1.013 31 L CA 0.013 54.610 54.840 -0.404 0.000 0.819 31 L CB 1.913 43.470 42.059 -0.836 0.000 1.227 31 L HN 0.541 nan 8.230 nan 0.000 0.417 32 A N 3.154 125.893 122.820 -0.136 0.000 2.566 32 A HA 0.962 5.282 4.320 0.001 0.000 0.297 32 A C -1.390 176.270 177.584 0.126 0.000 1.059 32 A CA -0.199 51.855 52.037 0.027 0.000 0.691 32 A CB 1.813 20.811 19.000 -0.004 0.000 1.282 32 A HN 0.755 nan 8.150 nan 0.000 0.401 33 A N 1.001 123.917 122.820 0.160 0.000 2.572 33 A HA 0.772 5.092 4.320 0.001 0.000 0.295 33 A C -1.544 176.057 177.584 0.029 0.000 1.072 33 A CA -0.255 51.838 52.037 0.094 0.000 0.691 33 A CB 1.586 20.655 19.000 0.115 0.000 1.291 33 A HN 0.981 nan 8.150 nan 0.000 0.404 34 D N 0.696 121.094 120.400 -0.003 0.000 2.308 34 D HA 0.639 5.279 4.640 0.001 0.000 0.242 34 D C -0.909 175.339 176.300 -0.087 0.000 1.059 34 D CA -0.080 53.902 54.000 -0.030 0.000 0.830 34 D CB 0.734 41.525 40.800 -0.016 0.000 1.161 34 D HN 0.420 nan 8.370 nan 0.000 0.494 35 I N 3.551 124.029 120.570 -0.153 0.000 2.406 35 I HA 0.461 4.632 4.170 0.001 0.000 0.290 35 I C 0.136 176.034 176.117 -0.365 0.000 0.999 35 I CA -0.869 60.211 61.300 -0.367 0.000 1.124 35 I CB 1.756 39.367 38.000 -0.647 0.000 1.289 35 I HN 0.195 nan 8.210 nan 0.000 0.441 36 R N 5.289 125.604 120.500 -0.308 0.000 2.589 36 R HA 0.518 4.859 4.340 0.001 0.000 0.293 36 R C -1.519 174.715 176.300 -0.109 0.000 0.963 36 R CA -0.695 55.336 56.100 -0.114 0.000 0.905 36 R CB 2.346 32.618 30.300 -0.046 0.000 1.144 36 R HN 0.534 nan 8.270 nan 0.000 0.459 37 W N 2.123 123.500 121.300 0.129 0.000 2.587 37 W HA 0.236 4.896 4.660 0.001 0.000 0.324 37 W C 0.231 176.815 176.519 0.108 0.000 1.040 37 W CA -0.597 56.841 57.345 0.156 0.000 1.222 37 W CB 2.265 31.773 29.460 0.081 0.000 1.381 37 W HN 0.621 nan 8.180 nan 0.000 0.483 38 T N -0.369 114.407 114.554 0.371 0.000 2.888 38 T HA 0.669 5.020 4.350 0.001 0.000 0.283 38 T C 0.487 175.260 174.700 0.120 0.000 1.013 38 T CA -0.723 61.492 62.100 0.192 0.000 0.938 38 T CB 0.864 69.847 68.868 0.192 0.000 1.298 38 T HN 0.452 nan 8.240 nan 0.000 0.580 39 A N -0.047 122.748 122.820 -0.041 0.000 2.587 39 A HA 0.361 4.681 4.320 0.001 0.000 0.233 39 A C 0.029 177.460 177.584 -0.255 0.000 1.049 39 A CA 0.047 51.875 52.037 -0.349 0.000 0.754 39 A CB -1.386 17.206 19.000 -0.680 0.000 0.977 39 A HN 1.281 nan 8.150 nan 0.000 0.509 40 Y N -0.740 119.602 120.300 0.071 0.000 4.729 40 Y HA -0.207 4.344 4.550 0.001 0.000 0.239 40 Y C 1.513 177.458 175.900 0.076 0.000 1.043 40 Y CA 1.293 59.428 58.100 0.057 0.000 2.045 40 Y CB -1.873 36.619 38.460 0.052 0.000 1.599 40 Y HN 2.378 nan 8.280 nan 0.000 0.655 41 G N -0.802 108.102 108.800 0.172 0.000 2.198 41 G HA2 -0.149 3.811 3.960 0.001 0.000 0.257 41 G HA3 -0.149 3.811 3.960 0.001 0.000 0.257 41 G C -0.178 174.933 174.900 0.352 0.000 1.042 41 G CA -0.104 45.124 45.100 0.214 0.000 0.791 41 G HN 0.729 nan 8.290 nan 0.000 0.502 42 V N 2.553 122.653 119.914 0.310 0.000 2.427 42 V HA 0.399 4.520 4.120 0.001 0.000 0.268 42 V C -1.066 175.083 176.094 0.090 0.000 1.046 42 V CA -1.071 61.335 62.300 0.176 0.000 0.970 42 V CB 1.249 33.145 31.823 0.122 0.000 1.001 42 V HN 0.325 nan 8.190 nan 0.000 0.476 43 P HA 0.320 nan 4.420 nan 0.000 0.282 43 P C -0.948 176.057 177.300 -0.492 0.000 1.249 43 P CA -0.359 62.488 63.100 -0.423 0.000 0.806 43 P CB 0.875 32.337 31.700 -0.397 0.000 0.984 44 H N 2.848 121.746 119.070 -0.287 0.000 2.762 44 H HA 0.374 4.930 4.556 0.001 0.000 0.310 44 H C -0.290 174.922 175.328 -0.193 0.000 1.004 44 H CA -0.538 55.411 56.048 -0.164 0.000 1.267 44 H CB 0.783 30.480 29.762 -0.107 0.000 1.437 44 H HN 0.264 nan 8.280 nan 0.000 0.498 45 I N 3.443 123.970 120.570 -0.072 0.000 2.336 45 I HA 0.255 4.425 4.170 0.001 0.000 0.292 45 I C 0.407 176.512 176.117 -0.019 0.000 0.991 45 I CA -0.147 61.109 61.300 -0.072 0.000 1.227 45 I CB 1.022 38.987 38.000 -0.058 0.000 1.366 45 I HN 0.274 nan 8.210 nan 0.000 0.466 46 R N 4.776 125.265 120.500 -0.017 0.000 2.494 46 R HA 0.921 5.261 4.340 0.001 0.000 0.305 46 R C -0.982 175.325 176.300 0.013 0.000 0.959 46 R CA -0.792 55.309 56.100 0.003 0.000 0.864 46 R CB 2.165 32.465 30.300 0.000 0.000 1.159 46 R HN 0.770 nan 8.270 nan 0.000 0.446 47 A N 1.503 124.336 122.820 0.022 0.000 2.609 47 A HA 0.299 4.620 4.320 0.001 0.000 0.291 47 A C -0.129 177.469 177.584 0.024 0.000 1.096 47 A CA -0.863 51.192 52.037 0.030 0.000 0.684 47 A CB 1.479 20.509 19.000 0.050 0.000 1.282 47 A HN 0.830 nan 8.150 nan 0.000 0.412 48 K N -0.425 119.988 120.400 0.021 0.000 2.426 48 K HA 0.208 4.528 4.320 0.001 0.000 0.193 48 K C -0.371 176.239 176.600 0.016 0.000 1.028 48 K CA 1.189 57.485 56.287 0.015 0.000 1.047 48 K CB -0.077 32.429 32.500 0.010 0.000 0.821 48 K HN 0.707 nan 8.250 nan 0.000 0.513 49 D N -1.078 119.336 120.400 0.024 0.000 2.665 49 D HA 0.085 4.725 4.640 0.001 0.000 0.287 49 D C -0.137 176.187 176.300 0.039 0.000 1.266 49 D CA -0.790 53.224 54.000 0.025 0.000 0.830 49 D CB 0.768 41.579 40.800 0.018 0.000 1.356 49 D HN -0.167 nan 8.370 nan 0.000 0.437 50 E N -0.518 119.706 120.200 0.040 0.000 2.106 50 E HA -0.060 4.290 4.350 0.001 0.000 0.192 50 E C 1.820 178.470 176.600 0.083 0.000 0.984 50 E CA 1.178 57.612 56.400 0.057 0.000 0.806 50 E CB -0.003 29.725 29.700 0.047 0.000 0.750 50 E HN 0.439 nan 8.360 nan 0.000 0.458 51 R N -0.029 120.514 120.500 0.073 0.000 2.073 51 R HA -0.090 4.250 4.340 0.001 0.000 0.234 51 R C 2.276 178.641 176.300 0.108 0.000 1.134 51 R CA 1.612 57.765 56.100 0.088 0.000 0.952 51 R CB -0.512 29.818 30.300 0.050 0.000 0.850 51 R HN 0.297 nan 8.270 nan 0.000 0.433 52 G N 0.973 109.820 108.800 0.079 0.000 2.408 52 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 52 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 52 G C 1.300 176.293 174.900 0.156 0.000 1.150 52 G CA 0.456 45.622 45.100 0.109 0.000 0.776 52 G HN 0.282 nan 8.290 nan 0.000 0.542 53 L N 1.412 122.704 121.223 0.115 0.000 2.017 53 L HA 0.157 4.497 4.340 0.001 0.000 0.208 53 L C 2.864 179.819 176.870 0.142 0.000 1.073 53 L CA 2.260 57.163 54.840 0.104 0.000 0.745 53 L CB -0.900 41.205 42.059 0.078 0.000 0.894 53 L HN 0.169 nan 8.230 nan 0.000 0.432 54 G N -1.882 107.025 108.800 0.179 0.000 2.440 54 G HA2 -0.379 3.581 3.960 0.001 0.000 0.218 54 G HA3 -0.379 3.581 3.960 0.001 0.000 0.218 54 G C 1.550 176.596 174.900 0.244 0.000 1.154 54 G CA 0.971 46.216 45.100 0.241 0.000 0.767 54 G HN 0.476 nan 8.290 nan 0.000 0.552 55 Y N 1.994 122.354 120.300 0.099 0.000 2.114 55 Y HA -0.123 4.427 4.550 0.001 0.000 0.282 55 Y C 2.807 178.752 175.900 0.076 0.000 1.165 55 Y CA 1.647 59.797 58.100 0.082 0.000 1.148 55 Y CB -0.671 37.825 38.460 0.061 0.000 0.972 55 Y HN 0.125 nan 8.280 nan 0.000 0.504 56 G N -0.116 108.739 108.800 0.092 0.000 2.418 56 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 56 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 56 G C 1.786 176.690 174.900 0.007 0.000 1.158 56 G CA 1.226 46.325 45.100 -0.003 0.000 0.771 56 G HN 0.480 nan 8.290 nan 0.000 0.545 57 I N 1.261 121.852 120.570 0.035 0.000 2.179 57 I HA -0.095 4.075 4.170 0.001 0.000 0.242 57 I C 3.087 179.150 176.117 -0.090 0.000 1.088 57 I CA 1.138 62.466 61.300 0.046 0.000 1.357 57 I CB -0.489 37.611 38.000 0.166 0.000 1.051 57 I HN 0.239 nan 8.210 nan 0.000 0.409 58 G N -0.320 108.271 108.800 -0.348 0.000 2.418 58 G HA2 -0.314 3.646 3.960 0.001 0.000 0.217 58 G HA3 -0.314 3.646 3.960 0.001 0.000 0.217 58 G C 1.651 176.418 174.900 -0.220 0.000 1.158 58 G CA 0.665 45.298 45.100 -0.778 0.000 0.771 58 G HN 0.369 nan 8.290 nan 0.000 0.545 59 Y N 1.863 122.018 120.300 -0.243 0.000 2.163 59 Y HA 0.055 4.606 4.550 0.001 0.000 0.288 59 Y C 2.941 178.771 175.900 -0.117 0.000 1.136 59 Y CA 1.584 59.576 58.100 -0.180 0.000 1.147 59 Y CB -0.330 37.990 38.460 -0.234 0.000 0.987 59 Y HN 0.240 nan 8.280 nan 0.000 0.509 60 A N -0.573 122.299 122.820 0.086 0.000 1.902 60 A HA -0.253 4.067 4.320 0.001 0.000 0.217 60 A C 2.139 179.706 177.584 -0.028 0.000 1.181 60 A CA 1.762 53.881 52.037 0.137 0.000 0.623 60 A CB -1.609 17.483 19.000 0.153 0.000 0.818 60 A HN 0.707 nan 8.150 nan 0.000 0.443 61 Y N 0.616 120.852 120.300 -0.108 0.000 2.181 61 Y HA -0.109 4.441 4.550 0.001 0.000 0.288 61 Y C 2.688 178.469 175.900 -0.198 0.000 1.146 61 Y CA 1.197 59.258 58.100 -0.064 0.000 1.164 61 Y CB -0.549 37.959 38.460 0.079 0.000 0.982 61 Y HN 0.312 nan 8.280 nan 0.000 0.515 62 A N 0.375 122.964 122.820 -0.386 0.000 1.933 62 A HA -0.229 4.091 4.320 0.001 0.000 0.218 62 A C 2.374 179.111 177.584 -1.412 0.000 1.175 62 A CA 1.769 53.298 52.037 -0.847 0.000 0.628 62 A CB -0.838 17.499 19.000 -1.105 0.000 0.814 62 A HN 0.535 nan 8.150 nan 0.000 0.444 63 R N -0.510 119.050 120.500 -1.567 0.000 2.105 63 R HA -0.176 4.165 4.340 0.001 0.000 0.239 63 R C 0.984 176.830 176.300 -0.758 0.000 1.135 63 R CA 1.961 57.165 56.100 -1.493 0.000 0.967 63 R CB -0.191 29.620 30.300 -0.815 0.000 0.861 63 R HN 0.500 nan 8.270 nan 0.000 0.442 64 D N -0.988 119.063 120.400 -0.583 0.000 2.301 64 D HA 0.020 4.660 4.640 0.001 0.000 0.206 64 D C 0.328 176.383 176.300 -0.409 0.000 0.979 64 D CA 0.652 54.414 54.000 -0.396 0.000 0.874 64 D CB 0.309 40.934 40.800 -0.293 0.000 0.968 64 D HN 0.207 nan 8.370 nan 0.000 0.510 65 N N -0.268 118.087 118.700 -0.576 0.000 2.381 65 N HA 0.171 4.911 4.740 0.001 0.000 0.257 65 N C 0.848 176.236 175.510 -0.203 0.000 1.409 65 N CA 0.014 52.778 53.050 -0.477 0.000 0.836 65 N CB 1.438 39.394 38.487 -0.886 0.000 1.384 65 N HN -0.071 nan 8.380 nan 0.000 0.490 66 A N 0.130 122.844 122.820 -0.176 0.000 1.908 66 A HA -0.158 4.162 4.320 0.001 0.000 0.218 66 A C 2.311 180.056 177.584 0.268 0.000 1.181 66 A CA 1.401 53.472 52.037 0.056 0.000 0.627 66 A CB -0.672 18.256 19.000 -0.121 0.000 0.818 66 A HN 0.444 nan 8.150 nan 0.000 0.445 67 c N -1.079 117.624 118.600 0.171 0.000 2.429 67 c HA -0.038 4.533 4.570 0.001 0.000 0.277 67 c C 2.568 176.835 174.090 0.296 0.000 1.262 67 c CA 0.891 57.394 56.329 0.290 0.000 1.733 67 c CB -1.565 41.084 42.510 0.231 0.000 2.010 67 c HN 0.718 nan 8.230 nan 0.000 0.483 68 L N 0.332 121.664 121.223 0.181 0.000 1.989 68 L HA -0.171 4.169 4.340 0.001 0.000 0.211 68 L C 2.470 179.457 176.870 0.195 0.000 1.071 68 L CA 1.702 56.632 54.840 0.150 0.000 0.749 68 L CB -0.444 41.687 42.059 0.120 0.000 0.890 68 L HN 0.268 nan 8.230 nan 0.000 0.431 69 L N 0.071 121.473 121.223 0.298 0.000 2.093 69 L HA -0.115 4.226 4.340 0.001 0.000 0.208 69 L C 2.622 179.595 176.870 0.171 0.000 1.085 69 L CA 1.884 56.878 54.840 0.256 0.000 0.755 69 L CB -0.684 41.583 42.059 0.347 0.000 0.904 69 L HN 0.326 nan 8.230 nan 0.000 0.435 70 A N -0.843 122.161 122.820 0.307 0.000 1.902 70 A HA -0.241 4.079 4.320 0.001 0.000 0.217 70 A C 2.158 179.869 177.584 0.212 0.000 1.181 70 A CA 1.858 54.088 52.037 0.321 0.000 0.623 70 A CB -0.614 18.703 19.000 0.528 0.000 0.818 70 A HN 0.570 nan 8.150 nan 0.000 0.443 71 E N -0.450 119.832 120.200 0.137 0.000 2.058 71 E HA -0.197 4.153 4.350 0.001 0.000 0.194 71 E C 1.968 178.531 176.600 -0.061 0.000 0.997 71 E CA 1.284 57.618 56.400 -0.111 0.000 0.801 71 E CB -0.137 29.460 29.700 -0.172 0.000 0.746 71 E HN 0.527 nan 8.360 nan 0.000 0.450 72 E N 0.424 120.611 120.200 -0.021 0.000 2.152 72 E HA -0.098 4.253 4.350 0.001 0.000 0.192 72 E C 2.118 178.666 176.600 -0.087 0.000 0.983 72 E CA 0.558 56.923 56.400 -0.059 0.000 0.818 72 E CB -0.068 29.609 29.700 -0.038 0.000 0.758 72 E HN 0.368 nan 8.360 nan 0.000 0.467 73 I N 0.384 120.925 120.570 -0.049 0.000 2.252 73 I HA -0.212 3.958 4.170 0.001 0.000 0.245 73 I C 2.324 178.423 176.117 -0.031 0.000 1.102 73 I CA 0.502 61.767 61.300 -0.059 0.000 1.385 73 I CB -0.176 37.797 38.000 -0.045 0.000 1.064 73 I HN -0.081 nan 8.210 nan 0.000 0.414 74 V N 0.724 120.642 119.914 0.007 0.000 2.282 74 V HA -0.344 3.776 4.120 0.001 0.000 0.249 74 V C 2.517 178.631 176.094 0.033 0.000 1.057 74 V CA 2.621 64.950 62.300 0.048 0.000 1.032 74 V CB -0.996 30.841 31.823 0.024 0.000 0.645 74 V HN 0.486 nan 8.190 nan 0.000 0.447 75 T N 0.324 114.860 114.554 -0.029 0.000 2.684 75 T HA -0.181 4.170 4.350 0.001 0.000 0.267 75 T C 1.940 176.499 174.700 -0.234 0.000 1.036 75 T CA 1.749 63.802 62.100 -0.079 0.000 1.148 75 T CB -0.445 68.344 68.868 -0.131 0.000 0.863 75 T HN 0.587 nan 8.240 nan 0.000 0.436 76 A N 1.126 123.748 122.820 -0.330 0.000 2.119 76 A HA 0.031 4.352 4.320 0.001 0.000 0.217 76 A C 2.219 179.732 177.584 -0.118 0.000 1.153 76 A CA 0.802 52.584 52.037 -0.425 0.000 0.692 76 A CB -0.337 18.462 19.000 -0.335 0.000 0.799 76 A HN 0.391 nan 8.150 nan 0.000 0.458 77 R N -1.110 119.366 120.500 -0.041 0.000 2.299 77 R HA 0.175 4.516 4.340 0.001 0.000 0.197 77 R C 1.089 177.436 176.300 0.079 0.000 0.971 77 R CA 0.468 56.583 56.100 0.024 0.000 1.030 77 R CB -0.081 30.242 30.300 0.038 0.000 0.932 77 R HN 0.601 nan 8.270 nan 0.000 0.477 78 G N 1.833 110.707 108.800 0.123 0.000 2.272 78 G HA2 -0.284 3.677 3.960 0.001 0.000 0.280 78 G HA3 -0.284 3.677 3.960 0.001 0.000 0.280 78 G C 0.105 175.077 174.900 0.121 0.000 1.067 78 G CA 0.306 45.507 45.100 0.168 0.000 0.902 78 G HN 0.471 nan 8.290 nan 0.000 0.500 79 E N -1.249 119.026 120.200 0.125 0.000 2.603 79 E HA 0.158 4.508 4.350 0.001 0.000 0.211 79 E C 2.304 178.994 176.600 0.150 0.000 0.995 79 E CA -0.568 55.903 56.400 0.118 0.000 0.990 79 E CB 0.262 30.073 29.700 0.185 0.000 1.036 79 E HN 0.506 nan 8.360 nan 0.000 0.475 80 R N 0.788 121.392 120.500 0.172 0.000 2.083 80 R HA -0.126 4.214 4.340 0.001 0.000 0.237 80 R C 2.251 178.660 176.300 0.182 0.000 1.137 80 R CA 1.533 57.782 56.100 0.248 0.000 0.951 80 R CB -0.279 30.172 30.300 0.252 0.000 0.851 80 R HN 0.074 nan 8.270 nan 0.000 0.434 81 A N 1.243 124.130 122.820 0.112 0.000 2.015 81 A HA -0.161 4.159 4.320 0.001 0.000 0.219 81 A C 2.150 179.727 177.584 -0.012 0.000 1.163 81 A CA 1.116 53.196 52.037 0.071 0.000 0.646 81 A CB -0.462 18.571 19.000 0.055 0.000 0.806 81 A HN 0.242 nan 8.150 nan 0.000 0.448 82 R N -1.870 118.574 120.500 -0.093 0.000 2.092 82 R HA -0.149 4.191 4.340 0.001 0.000 0.231 82 R C 1.541 177.617 176.300 -0.373 0.000 1.119 82 R CA 1.834 57.783 56.100 -0.252 0.000 0.970 82 R CB -0.278 29.802 30.300 -0.366 0.000 0.864 82 R HN 0.579 nan 8.270 nan 0.000 0.440 83 Y N -1.615 118.493 120.300 -0.319 0.000 2.436 83 Y HA 0.080 4.630 4.550 0.001 0.000 0.288 83 Y C 1.111 176.673 175.900 -0.564 0.000 1.112 83 Y CA 0.628 58.379 58.100 -0.583 0.000 1.220 83 Y CB 0.402 38.187 38.460 -1.124 0.000 1.073 83 Y HN 0.001 nan 8.280 nan 0.000 0.552 84 F N -1.119 118.916 119.950 0.141 0.000 2.728 84 F HA 0.519 5.047 4.527 0.000 0.000 0.314 84 F C 1.270 177.098 175.800 0.047 0.000 1.094 84 F CA -0.031 58.012 58.000 0.073 0.000 1.217 84 F CB 0.097 39.103 39.000 0.010 0.000 1.056 84 F HN -0.036 nan 8.300 nan 0.000 0.577 85 G N 0.844 109.739 108.800 0.158 0.000 2.796 85 G HA2 -0.199 3.762 3.960 0.001 0.000 0.571 85 G HA3 -0.199 3.762 3.960 0.001 0.000 0.571 85 G C 0.757 175.718 174.900 0.102 0.000 1.370 85 G CA -0.092 45.069 45.100 0.103 0.000 0.856 85 G HN 0.463 nan 8.290 nan 0.000 0.538 86 S N -1.720 114.021 115.700 0.069 0.000 2.528 86 S HA 0.490 4.960 4.470 0.001 0.000 0.219 86 S C 1.270 175.901 174.600 0.052 0.000 0.985 86 S CA 1.660 59.895 58.200 0.059 0.000 0.914 86 S CB 0.243 63.467 63.200 0.041 0.000 0.776 86 S HN 2.087 nan 8.310 nan 0.000 0.526 87 E N 0.775 121.006 120.200 0.053 0.000 2.127 87 E HA 0.599 4.949 4.350 0.001 0.000 0.262 87 E C 0.172 176.793 176.600 0.036 0.000 1.144 87 E CA -0.254 56.169 56.400 0.038 0.000 1.144 87 E CB -0.301 29.419 29.700 0.033 0.000 1.297 87 E HN 0.844 nan 8.360 nan 0.000 0.469 88 G N 0.245 109.063 108.800 0.031 0.000 2.451 88 G HA2 0.568 4.528 3.960 0.001 0.000 0.292 88 G HA3 0.568 4.528 3.960 0.001 0.000 0.292 88 G C -1.090 173.810 174.900 0.000 0.000 1.427 88 G CA -0.709 44.394 45.100 0.004 0.000 0.792 88 G HN 0.297 nan 8.290 nan 0.000 0.498 89 K N -0.412 119.966 120.400 -0.036 0.000 2.480 89 K HA 0.696 5.016 4.320 0.001 0.000 0.258 89 K C 0.233 176.802 176.600 -0.052 0.000 0.990 89 K CA -0.687 55.584 56.287 -0.026 0.000 0.857 89 K CB 2.259 34.741 32.500 -0.031 0.000 1.384 89 K HN 0.796 nan 8.250 nan 0.000 0.446 90 S N -0.548 115.143 115.700 -0.016 0.000 2.655 90 S HA 0.035 4.506 4.470 0.001 0.000 0.265 90 S C 1.156 175.729 174.600 -0.045 0.000 1.240 90 S CA 0.037 58.221 58.200 -0.025 0.000 0.986 90 S CB 1.133 64.356 63.200 0.040 0.000 0.985 90 S HN 0.675 nan 8.310 nan 0.000 0.562 91 S N -0.231 115.438 115.700 -0.052 0.000 2.515 91 S HA 0.067 4.537 4.470 0.001 0.000 0.231 91 S C 1.471 176.059 174.600 -0.022 0.000 0.987 91 S CA 0.303 58.475 58.200 -0.046 0.000 0.936 91 S CB -0.806 62.366 63.200 -0.046 0.000 0.766 91 S HN 1.096 nan 8.310 nan 0.000 0.528 92 A N 1.050 123.869 122.820 -0.002 0.000 2.278 92 A HA 0.279 4.599 4.320 0.001 0.000 0.212 92 A C 0.740 178.318 177.584 -0.009 0.000 1.213 92 A CA 0.141 52.181 52.037 0.005 0.000 0.840 92 A CB -0.343 18.680 19.000 0.038 0.000 0.866 92 A HN 0.340 nan 8.150 nan 0.000 0.489 93 E N -1.355 118.835 120.200 -0.016 0.000 2.868 93 E HA -0.184 4.166 4.350 0.001 0.000 0.278 93 E C -0.487 176.101 176.600 -0.020 0.000 1.009 93 E CA 0.679 57.065 56.400 -0.023 0.000 0.856 93 E CB -2.363 27.319 29.700 -0.030 0.000 1.428 93 E HN 0.659 nan 8.360 nan 0.000 0.423 94 L N 1.111 122.331 121.223 -0.004 0.000 2.334 94 L HA 0.267 4.607 4.340 0.001 0.000 0.277 94 L C 0.860 177.739 176.870 0.016 0.000 1.075 94 L CA -0.738 54.101 54.840 -0.001 0.000 0.804 94 L CB 0.600 42.667 42.059 0.014 0.000 1.174 94 L HN -0.204 nan 8.230 nan 0.000 0.438 95 D N 1.721 122.127 120.400 0.010 0.000 2.449 95 D HA -0.052 4.588 4.640 0.001 0.000 0.236 95 D C 0.984 177.315 176.300 0.053 0.000 1.149 95 D CA 0.169 54.183 54.000 0.023 0.000 0.878 95 D CB 0.611 41.421 40.800 0.017 0.000 1.198 95 D HN 0.398 nan 8.370 nan 0.000 0.446 96 N N 1.029 119.767 118.700 0.064 0.000 2.069 96 N HA -0.160 4.581 4.740 0.001 0.000 0.191 96 N C 1.563 177.136 175.510 0.105 0.000 1.031 96 N CA 0.573 53.683 53.050 0.099 0.000 0.852 96 N CB -0.228 38.330 38.487 0.119 0.000 1.018 96 N HN 0.332 nan 8.380 nan 0.000 0.423 97 L N 1.448 122.718 121.223 0.079 0.000 2.044 97 L HA 0.058 4.399 4.340 0.001 0.000 0.205 97 L C -1.017 175.901 176.870 0.079 0.000 1.075 97 L CA 1.676 56.560 54.840 0.074 0.000 0.747 97 L CB -1.534 40.556 42.059 0.052 0.000 0.903 97 L HN 0.038 nan 8.230 nan 0.000 0.435 98 P HA -0.165 nan 4.420 nan 0.000 0.215 98 P C 2.050 179.412 177.300 0.103 0.000 1.153 98 P CA 1.803 64.939 63.100 0.059 0.000 0.853 98 P CB -0.057 31.655 31.700 0.020 0.000 0.788 99 S N -0.885 114.892 115.700 0.128 0.000 2.356 99 S HA -0.184 4.286 4.470 0.001 0.000 0.223 99 S C 1.690 176.483 174.600 0.322 0.000 1.032 99 S CA 1.747 60.087 58.200 0.232 0.000 1.005 99 S CB -1.165 62.185 63.200 0.251 0.000 0.867 99 S HN 0.024 nan 8.310 nan 0.000 0.449 100 D N 1.187 121.729 120.400 0.238 0.000 2.117 100 D HA -0.047 4.593 4.640 0.001 0.000 0.197 100 D C 1.883 178.296 176.300 0.189 0.000 0.987 100 D CA 1.147 55.279 54.000 0.221 0.000 0.829 100 D CB -0.459 40.429 40.800 0.147 0.000 0.961 100 D HN 0.467 nan 8.370 nan 0.000 0.460 101 I N 0.177 120.838 120.570 0.151 0.000 2.163 101 I HA -0.273 3.898 4.170 0.001 0.000 0.243 101 I C 2.231 178.445 176.117 0.161 0.000 1.085 101 I CA 0.782 62.161 61.300 0.131 0.000 1.347 101 I CB -0.234 37.821 38.000 0.092 0.000 1.044 101 I HN -0.083 nan 8.210 nan 0.000 0.408 102 F N 1.009 120.958 119.950 -0.002 0.000 2.102 102 F HA -0.284 4.243 4.527 0.000 0.000 0.298 102 F C 2.279 178.047 175.800 -0.053 0.000 1.105 102 F CA 1.705 59.655 58.000 -0.084 0.000 1.239 102 F CB -0.546 38.279 39.000 -0.292 0.000 0.991 102 F HN -0.022 nan 8.300 nan 0.000 0.474 103 Y N 0.105 120.461 120.300 0.093 0.000 2.314 103 Y HA 0.031 4.581 4.550 0.001 0.000 0.293 103 Y C 2.542 178.410 175.900 -0.053 0.000 1.129 103 Y CA 0.862 58.936 58.100 -0.043 0.000 1.201 103 Y CB -1.307 37.195 38.460 0.070 0.000 0.999 103 Y HN 0.161 nan 8.280 nan 0.000 0.541 104 A N -0.618 122.281 122.820 0.131 0.000 1.902 104 A HA -0.237 4.083 4.320 0.001 0.000 0.217 104 A C 2.032 179.640 177.584 0.039 0.000 1.181 104 A CA 1.572 53.656 52.037 0.078 0.000 0.623 104 A CB -1.307 17.748 19.000 0.092 0.000 0.818 104 A HN 0.713 nan 8.150 nan 0.000 0.443 105 W N 0.261 121.477 121.300 -0.139 0.000 2.379 105 W HA -0.099 4.562 4.660 0.001 0.000 0.307 105 W C 1.696 178.081 176.519 -0.223 0.000 1.200 105 W CA 1.626 58.871 57.345 -0.166 0.000 1.297 105 W CB -0.375 28.981 29.460 -0.173 0.000 1.140 105 W HN 0.271 nan 8.180 nan 0.000 0.507 106 L N 1.732 122.723 121.223 -0.386 0.000 2.017 106 L HA -0.114 4.227 4.340 0.001 0.000 0.208 106 L C 0.931 177.548 176.870 -0.421 0.000 1.073 106 L CA 1.996 56.470 54.840 -0.610 0.000 0.745 106 L CB -0.897 40.864 42.059 -0.497 0.000 0.894 106 L HN -0.070 nan 8.230 nan 0.000 0.432 107 N N 0.494 119.058 118.700 -0.227 0.000 2.546 107 N HA 0.127 4.868 4.740 0.001 0.000 0.286 107 N C -0.549 174.879 175.510 -0.137 0.000 1.259 107 N CA -0.047 52.912 53.050 -0.153 0.000 0.939 107 N CB 0.183 38.629 38.487 -0.068 0.000 1.243 107 N HN 0.539 nan 8.380 nan 0.000 0.511 108 Q N 0.318 120.002 119.800 -0.193 0.000 2.395 108 Q HA 0.047 4.388 4.340 0.001 0.000 0.271 108 Q C -1.229 174.710 176.000 -0.101 0.000 1.026 108 Q CA -1.192 54.526 55.803 -0.141 0.000 0.900 108 Q CB 0.749 29.375 28.738 -0.187 0.000 1.266 108 Q HN 0.114 nan 8.270 nan 0.000 0.430 109 P HA -0.255 nan 4.420 nan 0.000 0.216 109 P C 1.077 178.356 177.300 -0.035 0.000 1.153 109 P CA 2.182 65.254 63.100 -0.047 0.000 0.858 109 P CB 0.135 31.814 31.700 -0.035 0.000 0.789 110 E N -0.179 119.996 120.200 -0.041 0.000 2.085 110 E HA -0.189 4.162 4.350 0.001 0.000 0.194 110 E C 2.132 178.721 176.600 -0.019 0.000 0.994 110 E CA 1.742 58.127 56.400 -0.026 0.000 0.801 110 E CB -1.662 28.017 29.700 -0.036 0.000 0.743 110 E HN 0.299 nan 8.360 nan 0.000 0.453 111 A N 0.340 123.126 122.820 -0.057 0.000 1.898 111 A HA 0.076 4.396 4.320 0.001 0.000 0.216 111 A C 2.518 180.122 177.584 0.032 0.000 1.181 111 A CA 1.436 53.446 52.037 -0.045 0.000 0.620 111 A CB -0.330 18.582 19.000 -0.146 0.000 0.819 111 A HN 0.463 nan 8.150 nan 0.000 0.442 112 L N -0.960 120.265 121.223 0.004 0.000 2.046 112 L HA -0.250 4.091 4.340 0.001 0.000 0.208 112 L C 2.886 179.850 176.870 0.157 0.000 1.077 112 L CA 1.576 56.446 54.840 0.049 0.000 0.747 112 L CB -0.694 41.349 42.059 -0.027 0.000 0.896 112 L HN 0.486 nan 8.230 nan 0.000 0.432 113 Q N -0.117 119.746 119.800 0.105 0.000 2.050 113 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 113 Q C 2.478 178.593 176.000 0.192 0.000 0.980 113 Q CA 1.697 57.587 55.803 0.146 0.000 0.840 113 Q CB -0.291 28.494 28.738 0.078 0.000 0.898 113 Q HN 0.548 nan 8.270 nan 0.000 0.424 114 A N 0.340 123.240 122.820 0.133 0.000 1.902 114 A HA -0.201 4.119 4.320 0.001 0.000 0.217 114 A C 1.874 179.536 177.584 0.131 0.000 1.181 114 A CA 1.139 53.238 52.037 0.103 0.000 0.623 114 A CB -0.799 18.238 19.000 0.062 0.000 0.818 114 A HN 0.439 nan 8.150 nan 0.000 0.443 115 F N -0.792 119.194 119.950 0.060 0.000 2.102 115 F HA -0.187 4.340 4.527 0.001 0.000 0.298 115 F C 2.255 178.128 175.800 0.121 0.000 1.105 115 F CA 1.919 59.959 58.000 0.067 0.000 1.239 115 F CB -0.263 38.773 39.000 0.060 0.000 0.991 115 F HN 0.555 nan 8.300 nan 0.000 0.474 116 W N 1.287 122.702 121.300 0.191 0.000 2.338 116 W HA -0.252 4.408 4.660 0.001 0.000 0.304 116 W C 2.032 178.550 176.519 -0.001 0.000 1.212 116 W CA 1.884 59.288 57.345 0.099 0.000 1.264 116 W CB -0.512 29.000 29.460 0.088 0.000 1.142 116 W HN 0.172 nan 8.180 nan 0.000 0.512 117 Q N -0.089 119.739 119.800 0.046 0.000 2.224 117 Q HA -0.121 4.219 4.340 0.001 0.000 0.203 117 Q C 2.214 178.103 176.000 -0.184 0.000 0.970 117 Q CA 1.449 57.197 55.803 -0.091 0.000 0.865 117 Q CB -0.338 28.409 28.738 0.016 0.000 0.922 117 Q HN 0.243 nan 8.270 nan 0.000 0.445 118 A N 0.164 122.863 122.820 -0.201 0.000 2.251 118 A HA -0.006 4.314 4.320 0.001 0.000 0.209 118 A C 0.480 177.875 177.584 -0.315 0.000 1.187 118 A CA 0.066 51.954 52.037 -0.249 0.000 0.823 118 A CB 0.267 19.104 19.000 -0.272 0.000 0.846 118 A HN 0.114 nan 8.150 nan 0.000 0.486 119 Q N 1.267 120.841 119.800 -0.377 0.000 2.293 119 Q HA 0.285 4.625 4.340 0.001 0.000 0.251 119 Q C 0.433 176.239 176.000 -0.323 0.000 0.930 119 Q CA 0.195 55.779 55.803 -0.366 0.000 0.893 119 Q CB 0.740 29.229 28.738 -0.416 0.000 1.215 119 Q HN 0.500 nan 8.270 nan 0.000 0.425 120 T N -0.894 113.521 114.554 -0.230 0.000 2.856 120 T HA 0.127 4.477 4.350 0.001 0.000 0.306 120 T C -1.682 172.902 174.700 -0.193 0.000 1.062 120 T CA -1.297 60.696 62.100 -0.179 0.000 1.083 120 T CB 0.405 69.201 68.868 -0.121 0.000 0.984 120 T HN 0.245 nan 8.240 nan 0.000 0.542 121 P HA -0.093 nan 4.420 nan 0.000 0.216 121 P C 1.708 178.957 177.300 -0.085 0.000 1.153 121 P CA 1.672 64.697 63.100 -0.125 0.000 0.858 121 P CB -0.332 31.320 31.700 -0.081 0.000 0.789 122 A N -0.747 122.035 122.820 -0.064 0.000 1.902 122 A HA -0.164 4.156 4.320 0.001 0.000 0.217 122 A C 2.355 179.927 177.584 -0.020 0.000 1.181 122 A CA 1.880 53.899 52.037 -0.030 0.000 0.623 122 A CB -1.673 17.313 19.000 -0.024 0.000 0.818 122 A HN 0.044 nan 8.150 nan 0.000 0.443 123 V N -0.067 119.818 119.914 -0.050 0.000 2.358 123 V HA -0.256 3.864 4.120 0.001 0.000 0.246 123 V C 2.624 178.713 176.094 -0.008 0.000 1.047 123 V CA 2.182 64.465 62.300 -0.027 0.000 1.035 123 V CB -0.817 30.975 31.823 -0.052 0.000 0.658 123 V HN 0.522 nan 8.190 nan 0.000 0.452 124 R N -0.311 120.119 120.500 -0.117 0.000 2.091 124 R HA -0.222 4.118 4.340 0.001 0.000 0.238 124 R C 2.423 178.807 176.300 0.141 0.000 1.136 124 R CA 1.813 57.854 56.100 -0.098 0.000 0.959 124 R CB -0.334 29.730 30.300 -0.393 0.000 0.856 124 R HN 0.607 nan 8.270 nan 0.000 0.437 125 Q N 0.388 120.232 119.800 0.073 0.000 2.079 125 Q HA -0.107 4.234 4.340 0.001 0.000 0.200 125 Q C 2.234 178.315 176.000 0.134 0.000 0.974 125 Q CA 1.172 57.037 55.803 0.104 0.000 0.840 125 Q CB -0.088 28.685 28.738 0.059 0.000 0.898 125 Q HN 0.329 nan 8.270 nan 0.000 0.430 126 L N 0.214 121.507 121.223 0.117 0.000 2.012 126 L HA -0.239 4.102 4.340 0.001 0.000 0.210 126 L C 2.259 179.248 176.870 0.199 0.000 1.073 126 L CA 1.133 56.059 54.840 0.142 0.000 0.748 126 L CB -0.425 41.696 42.059 0.103 0.000 0.891 126 L HN 0.279 nan 8.230 nan 0.000 0.431 127 L N -0.774 120.569 121.223 0.200 0.000 2.056 127 L HA -0.188 4.152 4.340 0.001 0.000 0.207 127 L C 2.491 179.517 176.870 0.259 0.000 1.078 127 L CA 1.204 56.177 54.840 0.222 0.000 0.749 127 L CB -0.508 41.718 42.059 0.278 0.000 0.901 127 L HN 0.263 nan 8.230 nan 0.000 0.433 128 E N 0.169 120.530 120.200 0.268 0.000 2.077 128 E HA -0.167 4.183 4.350 0.001 0.000 0.193 128 E C 2.249 178.989 176.600 0.233 0.000 0.989 128 E CA 1.069 57.605 56.400 0.228 0.000 0.800 128 E CB -0.315 29.515 29.700 0.217 0.000 0.746 128 E HN 0.548 nan 8.360 nan 0.000 0.452 129 G N 0.444 109.389 108.800 0.242 0.000 2.421 129 G HA2 -0.310 3.650 3.960 0.001 0.000 0.216 129 G HA3 -0.310 3.650 3.960 0.001 0.000 0.216 129 G C 1.387 176.502 174.900 0.359 0.000 1.171 129 G CA 0.824 46.094 45.100 0.284 0.000 0.775 129 G HN 0.285 nan 8.290 nan 0.000 0.543 130 Y N 1.851 122.273 120.300 0.203 0.000 2.128 130 Y HA -0.114 4.437 4.550 0.001 0.000 0.284 130 Y C 3.018 179.050 175.900 0.220 0.000 1.154 130 Y CA 1.912 60.125 58.100 0.188 0.000 1.149 130 Y CB -0.206 38.323 38.460 0.115 0.000 0.976 130 Y HN 0.261 nan 8.280 nan 0.000 0.505 131 A N 0.317 123.404 122.820 0.445 0.000 1.902 131 A HA -0.176 4.144 4.320 0.001 0.000 0.217 131 A C 2.361 180.132 177.584 0.312 0.000 1.181 131 A CA 1.919 54.158 52.037 0.336 0.000 0.623 131 A CB -1.504 17.622 19.000 0.211 0.000 0.818 131 A HN 0.623 nan 8.150 nan 0.000 0.443 132 A N -0.657 122.352 122.820 0.314 0.000 1.930 132 A HA 0.151 4.471 4.320 0.001 0.000 0.217 132 A C 2.360 180.189 177.584 0.408 0.000 1.175 132 A CA 1.878 54.130 52.037 0.358 0.000 0.627 132 A CB -1.213 17.999 19.000 0.353 0.000 0.815 132 A HN 0.695 nan 8.150 nan 0.000 0.443 133 G N -1.614 107.370 108.800 0.306 0.000 2.394 133 G HA2 -0.134 3.826 3.960 0.001 0.000 0.215 133 G HA3 -0.134 3.826 3.960 0.001 0.000 0.215 133 G C 1.446 176.398 174.900 0.087 0.000 1.165 133 G CA 0.929 45.980 45.100 -0.082 0.000 0.784 133 G HN 0.450 nan 8.290 nan 0.000 0.535 134 F N 2.197 122.118 119.950 -0.049 0.000 2.095 134 F HA -0.123 4.404 4.527 0.000 0.000 0.298 134 F C 2.445 178.321 175.800 0.125 0.000 1.104 134 F CA 1.765 59.767 58.000 0.003 0.000 1.232 134 F CB 0.009 39.018 39.000 0.014 0.000 0.987 134 F HN 0.055 nan 8.300 nan 0.000 0.475 135 N N 0.244 119.160 118.700 0.360 0.000 2.244 135 N HA -0.161 4.579 4.740 0.001 0.000 0.183 135 N C 2.018 177.621 175.510 0.155 0.000 1.016 135 N CA 0.908 54.111 53.050 0.255 0.000 0.866 135 N CB -0.579 38.057 38.487 0.248 0.000 0.980 135 N HN 0.343 nan 8.380 nan 0.000 0.430 136 R N 0.097 120.712 120.500 0.191 0.000 2.083 136 R HA -0.134 4.207 4.340 0.001 0.000 0.237 136 R C 2.040 178.434 176.300 0.156 0.000 1.137 136 R CA 1.106 57.317 56.100 0.184 0.000 0.951 136 R CB -0.563 29.860 30.300 0.205 0.000 0.851 136 R HN 0.193 nan 8.270 nan 0.000 0.434 137 F N 1.575 121.542 119.950 0.028 0.000 2.095 137 F HA -0.204 4.323 4.527 0.001 0.000 0.298 137 F C 1.998 177.683 175.800 -0.192 0.000 1.104 137 F CA 1.559 59.453 58.000 -0.178 0.000 1.232 137 F CB -0.315 38.337 39.000 -0.580 0.000 0.987 137 F HN 0.005 nan 8.300 nan 0.000 0.475 138 L N -0.087 121.023 121.223 -0.188 0.000 2.079 138 L HA -0.230 4.110 4.340 0.001 0.000 0.210 138 L C 2.645 179.388 176.870 -0.212 0.000 1.081 138 L CA 1.433 56.145 54.840 -0.213 0.000 0.752 138 L CB -0.697 41.328 42.059 -0.057 0.000 0.896 138 L HN 0.106 nan 8.230 nan 0.000 0.433 139 R N 0.067 120.492 120.500 -0.124 0.000 2.120 139 R HA -0.156 4.184 4.340 0.001 0.000 0.234 139 R C 1.782 177.993 176.300 -0.148 0.000 1.123 139 R CA 1.284 57.328 56.100 -0.092 0.000 0.975 139 R CB -0.106 30.180 30.300 -0.023 0.000 0.866 139 R HN 0.519 nan 8.270 nan 0.000 0.446 140 E N -0.010 120.050 120.200 -0.234 0.000 2.452 140 E HA 0.141 4.492 4.350 0.001 0.000 0.197 140 E C -0.044 176.333 176.600 -0.372 0.000 1.022 140 E CA -0.251 56.003 56.400 -0.243 0.000 0.890 140 E CB 0.584 30.185 29.700 -0.164 0.000 0.918 140 E HN 0.190 nan 8.360 nan 0.000 0.496 141 A N 2.664 125.137 122.820 -0.578 0.000 2.520 141 A HA 0.004 4.324 4.320 0.001 0.000 0.245 141 A C 0.392 177.791 177.584 -0.309 0.000 1.072 141 A CA 0.236 51.893 52.037 -0.634 0.000 0.761 141 A CB 0.080 18.660 19.000 -0.700 0.000 1.004 141 A HN 0.197 nan 8.150 nan 0.000 0.499 142 D N 0.917 121.181 120.400 -0.226 0.000 2.479 142 D HA 0.316 4.956 4.640 0.001 0.000 0.218 142 D C 0.900 177.141 176.300 -0.099 0.000 1.177 142 D CA 0.676 54.594 54.000 -0.137 0.000 0.830 142 D CB -0.179 40.556 40.800 -0.108 0.000 1.014 142 D HN 1.334 nan 8.370 nan 0.000 0.503 143 G N 1.112 109.856 108.800 -0.094 0.000 2.194 143 G HA2 -0.395 3.565 3.960 0.001 0.000 0.236 143 G HA3 -0.395 3.565 3.960 0.001 0.000 0.236 143 G C 1.138 176.018 174.900 -0.034 0.000 0.987 143 G CA 0.505 45.572 45.100 -0.055 0.000 0.635 143 G HN 0.425 nan 8.290 nan 0.000 0.520 144 K N 1.140 121.519 120.400 -0.035 0.000 2.089 144 K HA -0.095 4.226 4.320 0.001 0.000 0.210 144 K C 2.220 178.809 176.600 -0.017 0.000 1.048 144 K CA 2.751 59.022 56.287 -0.027 0.000 0.926 144 K CB -0.346 32.136 32.500 -0.030 0.000 0.714 144 K HN 0.881 nan 8.250 nan 0.000 0.448 145 T N -3.855 110.706 114.554 0.013 0.000 3.337 145 T HA 0.274 4.624 4.350 0.001 0.000 0.299 145 T C -0.480 174.221 174.700 0.001 0.000 0.998 145 T CA -0.672 61.423 62.100 -0.009 0.000 0.948 145 T CB 0.365 69.203 68.868 -0.050 0.000 1.170 145 T HN -0.056 nan 8.240 nan 0.000 0.508 146 T N 1.121 115.687 114.554 0.020 0.000 3.008 146 T HA 0.356 4.706 4.350 0.001 0.000 0.328 146 T C 0.733 175.430 174.700 -0.005 0.000 1.020 146 T CA -0.549 61.564 62.100 0.022 0.000 1.043 146 T CB 1.592 70.499 68.868 0.066 0.000 1.010 146 T HN 0.045 nan 8.240 nan 0.000 0.466 147 S N 0.996 116.698 115.700 0.004 0.000 2.489 147 S HA -0.054 4.416 4.470 0.001 0.000 0.228 147 S C 2.046 176.645 174.600 -0.000 0.000 0.995 147 S CA 0.400 58.603 58.200 0.006 0.000 0.934 147 S CB -0.233 62.981 63.200 0.024 0.000 0.771 147 S HN 0.998 nan 8.310 nan 0.000 0.522 148 c N 0.823 119.412 118.600 -0.018 0.000 2.614 148 c HA 0.548 5.119 4.570 0.001 0.000 0.299 148 c C 0.530 174.487 174.090 -0.222 0.000 1.293 148 c CA -1.417 54.846 56.329 -0.109 0.000 1.713 148 c CB -2.184 40.242 42.510 -0.139 0.000 1.890 148 c HN 0.295 nan 8.230 nan 0.000 0.602 149 L N 2.703 123.844 121.223 -0.137 0.000 2.578 149 L HA 0.419 4.759 4.340 0.001 0.000 0.279 149 L C 1.437 178.211 176.870 -0.160 0.000 1.227 149 L CA 2.601 57.354 54.840 -0.145 0.000 0.900 149 L CB 0.174 42.172 42.059 -0.101 0.000 1.144 149 L HN 0.806 nan 8.230 nan 0.000 0.496 150 G N 1.811 110.504 108.800 -0.178 0.000 2.225 150 G HA2 -0.230 3.731 3.960 0.001 0.000 0.254 150 G HA3 -0.230 3.731 3.960 0.001 0.000 0.254 150 G C 0.349 175.123 174.900 -0.210 0.000 0.988 150 G CA 0.016 45.023 45.100 -0.156 0.000 0.625 150 G HN 0.591 nan 8.290 nan 0.000 0.527 151 Q N 0.521 120.100 119.800 -0.369 0.000 2.352 151 Q HA 0.289 4.630 4.340 0.001 0.000 0.260 151 Q C -0.999 174.680 176.000 -0.536 0.000 0.976 151 Q CA -1.120 54.357 55.803 -0.544 0.000 0.881 151 Q CB 1.315 29.369 28.738 -1.140 0.000 1.235 151 Q HN 0.299 nan 8.270 nan 0.000 0.419 152 P HA -0.109 nan 4.420 nan 0.000 0.223 152 P C 0.807 178.043 177.300 -0.107 0.000 1.151 152 P CA 1.234 64.288 63.100 -0.078 0.000 0.787 152 P CB -0.047 31.751 31.700 0.163 0.000 0.788 153 W N -0.837 120.273 121.300 -0.317 0.000 3.256 153 W HA 0.288 4.949 4.660 0.000 0.000 0.269 153 W C -0.034 176.351 176.519 -0.224 0.000 1.310 153 W CA -0.496 56.464 57.345 -0.642 0.000 1.673 153 W CB -0.867 27.898 29.460 -1.158 0.000 1.115 153 W HN -0.173 nan 8.180 nan 0.000 0.686 154 L N 3.537 124.523 121.223 -0.394 0.000 2.334 154 L HA 0.391 4.731 4.340 0.001 0.000 0.286 154 L C -0.189 176.659 176.870 -0.037 0.000 1.108 154 L CA -0.315 54.412 54.840 -0.189 0.000 0.875 154 L CB -0.155 41.675 42.059 -0.382 0.000 1.246 154 L HN -0.109 nan 8.230 nan 0.000 0.439 155 R N 3.270 123.825 120.500 0.092 0.000 2.837 155 R HA 0.792 5.133 4.340 0.001 0.000 0.271 155 R C -0.464 175.941 176.300 0.175 0.000 0.993 155 R CA -0.795 55.367 56.100 0.103 0.000 0.931 155 R CB 1.545 31.906 30.300 0.101 0.000 1.206 155 R HN 0.662 nan 8.270 nan 0.000 0.474 156 A N 2.453 125.362 122.820 0.149 0.000 2.561 156 A HA 0.213 4.533 4.320 0.001 0.000 0.234 156 A C 0.442 178.122 177.584 0.159 0.000 1.055 156 A CA 0.085 52.232 52.037 0.183 0.000 0.756 156 A CB -0.328 18.750 19.000 0.130 0.000 0.986 156 A HN 0.697 nan 8.150 nan 0.000 0.505 157 I N -0.977 119.698 120.570 0.176 0.000 2.822 157 I HA 0.867 5.038 4.170 0.001 0.000 0.312 157 I C 0.098 176.249 176.117 0.057 0.000 1.011 157 I CA -0.927 60.415 61.300 0.070 0.000 1.105 157 I CB 2.135 40.100 38.000 -0.058 0.000 1.291 157 I HN 0.673 nan 8.210 nan 0.000 0.474 158 A N 1.990 124.812 122.820 0.003 0.000 2.384 158 A HA 0.546 4.866 4.320 0.001 0.000 0.312 158 A C 0.872 178.420 177.584 -0.060 0.000 1.113 158 A CA -0.006 52.015 52.037 -0.026 0.000 0.779 158 A CB 1.114 20.080 19.000 -0.057 0.000 1.307 158 A HN 0.927 nan 8.150 nan 0.000 0.436 159 T N -1.366 113.128 114.554 -0.101 0.000 2.737 159 T HA -0.186 4.164 4.350 0.001 0.000 0.269 159 T C 0.911 175.502 174.700 -0.182 0.000 1.040 159 T CA 2.143 64.160 62.100 -0.139 0.000 1.142 159 T CB -0.465 68.240 68.868 -0.273 0.000 0.861 159 T HN 0.558 nan 8.240 nan 0.000 0.456 160 D N 1.656 121.919 120.400 -0.227 0.000 2.182 160 D HA -0.087 4.553 4.640 0.001 0.000 0.201 160 D C 1.933 178.155 176.300 -0.130 0.000 0.986 160 D CA 1.053 54.943 54.000 -0.183 0.000 0.847 160 D CB -0.431 40.268 40.800 -0.168 0.000 0.942 160 D HN 0.451 nan 8.370 nan 0.000 0.467 161 D N -0.068 120.264 120.400 -0.113 0.000 2.144 161 D HA -0.073 4.567 4.640 0.001 0.000 0.200 161 D C 2.312 178.529 176.300 -0.138 0.000 0.978 161 D CA 0.358 54.292 54.000 -0.110 0.000 0.833 161 D CB -0.089 40.656 40.800 -0.092 0.000 0.961 161 D HN 0.285 nan 8.370 nan 0.000 0.470 162 L N 0.324 121.463 121.223 -0.139 0.000 2.156 162 L HA -0.074 4.266 4.340 0.001 0.000 0.208 162 L C 2.524 179.303 176.870 -0.152 0.000 1.095 162 L CA 0.477 55.214 54.840 -0.171 0.000 0.770 162 L CB -0.344 41.611 42.059 -0.173 0.000 0.914 162 L HN 0.012 nan 8.230 nan 0.000 0.439 163 L N -0.554 120.596 121.223 -0.122 0.000 2.093 163 L HA -0.168 4.173 4.340 0.001 0.000 0.208 163 L C 2.810 179.504 176.870 -0.293 0.000 1.085 163 L CA 1.159 55.876 54.840 -0.206 0.000 0.755 163 L CB -0.564 41.428 42.059 -0.111 0.000 0.904 163 L HN 0.222 nan 8.230 nan 0.000 0.435 164 R N 0.206 120.585 120.500 -0.201 0.000 2.081 164 R HA -0.136 4.204 4.340 0.001 0.000 0.235 164 R C 2.323 178.516 176.300 -0.177 0.000 1.131 164 R CA 1.220 57.214 56.100 -0.176 0.000 0.960 164 R CB -0.409 29.812 30.300 -0.132 0.000 0.856 164 R HN 0.322 nan 8.270 nan 0.000 0.436 165 L N -0.171 120.944 121.223 -0.180 0.000 2.056 165 L HA -0.160 4.181 4.340 0.001 0.000 0.207 165 L C 2.341 179.123 176.870 -0.148 0.000 1.078 165 L CA 1.350 56.090 54.840 -0.166 0.000 0.749 165 L CB -0.621 41.334 42.059 -0.174 0.000 0.901 165 L HN 0.233 nan 8.230 nan 0.000 0.433 166 T N -0.612 113.829 114.554 -0.188 0.000 2.708 166 T HA -0.173 4.177 4.350 0.001 0.000 0.266 166 T C 2.022 176.613 174.700 -0.182 0.000 1.037 166 T CA 1.249 63.244 62.100 -0.176 0.000 1.146 166 T CB -0.160 68.581 68.868 -0.212 0.000 0.865 166 T HN 0.293 nan 8.240 nan 0.000 0.435 167 R N 0.585 120.912 120.500 -0.288 0.000 2.092 167 R HA 0.027 4.368 4.340 0.001 0.000 0.231 167 R C 2.673 178.971 176.300 -0.004 0.000 1.119 167 R CA 1.072 57.053 56.100 -0.199 0.000 0.970 167 R CB -0.241 29.898 30.300 -0.269 0.000 0.864 167 R HN 0.304 nan 8.270 nan 0.000 0.440 168 R N 1.295 121.816 120.500 0.036 0.000 2.091 168 R HA -0.149 4.191 4.340 0.001 0.000 0.238 168 R C 2.247 178.639 176.300 0.154 0.000 1.136 168 R CA 1.394 57.613 56.100 0.197 0.000 0.959 168 R CB -0.315 30.013 30.300 0.047 0.000 0.856 168 R HN 0.257 nan 8.270 nan 0.000 0.437 169 L N 0.610 121.866 121.223 0.056 0.000 2.056 169 L HA -0.119 4.221 4.340 0.001 0.000 0.207 169 L C 2.196 179.110 176.870 0.073 0.000 1.078 169 L CA 1.222 56.093 54.840 0.052 0.000 0.749 169 L CB -0.229 41.837 42.059 0.011 0.000 0.901 169 L HN 0.296 nan 8.230 nan 0.000 0.433 170 L N -0.294 120.969 121.223 0.065 0.000 2.043 170 L HA -0.228 4.112 4.340 0.001 0.000 0.212 170 L C 2.289 179.226 176.870 0.111 0.000 1.075 170 L CA 1.751 56.642 54.840 0.085 0.000 0.752 170 L CB -0.522 41.588 42.059 0.086 0.000 0.891 170 L HN 0.433 nan 8.230 nan 0.000 0.432 171 V N -4.819 115.184 119.914 0.148 0.000 3.623 171 V HA 0.055 4.175 4.120 0.001 0.000 0.271 171 V C 1.889 178.095 176.094 0.186 0.000 1.248 171 V CA 0.379 62.794 62.300 0.192 0.000 1.156 171 V CB -0.225 31.764 31.823 0.277 0.000 0.870 171 V HN 0.289 nan 8.190 nan 0.000 0.453 172 E N 2.361 122.649 120.200 0.148 0.000 2.265 172 E HA -0.058 4.293 4.350 0.001 0.000 0.196 172 E C 2.033 178.689 176.600 0.094 0.000 0.996 172 E CA 1.362 57.830 56.400 0.114 0.000 0.832 172 E CB -0.131 29.622 29.700 0.089 0.000 0.756 172 E HN 0.759 nan 8.360 nan 0.000 0.491 173 G N -0.307 108.552 108.800 0.098 0.000 3.141 173 G HA2 0.230 4.190 3.960 0.001 0.000 0.218 173 G HA3 0.230 4.190 3.960 0.001 0.000 0.218 173 G C 0.745 175.716 174.900 0.117 0.000 1.170 173 G CA 0.508 45.663 45.100 0.091 0.000 0.769 173 G HN 0.342 nan 8.290 nan 0.000 0.546 174 G N -0.675 108.215 108.800 0.150 0.000 3.551 174 G HA2 0.191 4.151 3.960 0.001 0.000 0.174 174 G HA3 0.191 4.151 3.960 0.001 0.000 0.174 174 G C 0.733 175.780 174.900 0.246 0.000 1.280 174 G CA 0.644 45.847 45.100 0.172 0.000 1.236 174 G HN 0.116 nan 8.290 nan 0.000 0.731 175 V N 2.031 122.084 119.914 0.232 0.000 2.594 175 V HA 0.076 4.196 4.120 0.001 0.000 0.253 175 V C 2.689 178.944 176.094 0.268 0.000 1.069 175 V CA 2.983 65.450 62.300 0.278 0.000 1.082 175 V CB -0.584 31.437 31.823 0.330 0.000 0.680 175 V HN 0.708 nan 8.190 nan 0.000 0.469 176 G N -1.220 107.732 108.800 0.252 0.000 2.450 176 G HA2 -0.280 3.681 3.960 0.001 0.000 0.220 176 G HA3 -0.280 3.681 3.960 0.001 0.000 0.220 176 G C 1.381 176.201 174.900 -0.133 0.000 1.130 176 G CA 0.802 45.910 45.100 0.012 0.000 0.760 176 G HN 0.595 nan 8.290 nan 0.000 0.557 177 Q N -1.005 118.808 119.800 0.022 0.000 2.437 177 Q HA 0.068 4.409 4.340 0.001 0.000 0.210 177 Q C 0.723 176.532 176.000 -0.320 0.000 0.972 177 Q CA 0.491 56.227 55.803 -0.112 0.000 0.903 177 Q CB 0.004 28.707 28.738 -0.058 0.000 0.967 177 Q HN 0.630 nan 8.270 nan 0.000 0.486 178 F N -1.433 118.405 119.950 -0.188 0.000 2.791 178 F HA 0.349 4.876 4.527 0.001 0.000 0.308 178 F C 1.363 176.979 175.800 -0.308 0.000 1.138 178 F CA -0.393 57.495 58.000 -0.187 0.000 1.294 178 F CB 0.357 39.290 39.000 -0.111 0.000 0.975 178 F HN -0.027 nan 8.300 nan 0.000 0.512 179 A N 0.082 122.644 122.820 -0.430 0.000 1.877 179 A HA -0.183 4.137 4.320 0.001 0.000 0.216 179 A C 2.112 179.499 177.584 -0.328 0.000 1.186 179 A CA 2.088 53.660 52.037 -0.775 0.000 0.620 179 A CB -0.432 17.805 19.000 -1.272 0.000 0.822 179 A HN 0.250 nan 8.150 nan 0.000 0.443 180 D N 0.007 120.265 120.400 -0.237 0.000 2.144 180 D HA -0.075 4.565 4.640 0.001 0.000 0.199 180 D C 2.219 178.467 176.300 -0.087 0.000 0.984 180 D CA 1.477 55.397 54.000 -0.133 0.000 0.834 180 D CB -0.339 40.389 40.800 -0.120 0.000 0.955 180 D HN 0.438 nan 8.370 nan 0.000 0.465 181 A N 1.016 123.796 122.820 -0.066 0.000 1.930 181 A HA -0.106 4.215 4.320 0.001 0.000 0.217 181 A C 2.271 179.843 177.584 -0.020 0.000 1.175 181 A CA 0.752 52.788 52.037 -0.002 0.000 0.627 181 A CB -0.685 18.390 19.000 0.124 0.000 0.815 181 A HN 0.278 nan 8.150 nan 0.000 0.443 182 L N -0.258 120.935 121.223 -0.050 0.000 2.027 182 L HA -0.111 4.229 4.340 0.001 0.000 0.206 182 L C 2.274 179.078 176.870 -0.110 0.000 1.074 182 L CA 1.500 56.270 54.840 -0.116 0.000 0.745 182 L CB -0.209 41.751 42.059 -0.165 0.000 0.898 182 L HN 0.177 nan 8.230 nan 0.000 0.433 183 V N 0.385 120.256 119.914 -0.072 0.000 2.490 183 V HA -0.235 3.885 4.120 0.001 0.000 0.250 183 V C 2.621 178.689 176.094 -0.043 0.000 1.061 183 V CA 1.561 63.832 62.300 -0.048 0.000 1.064 183 V CB -0.949 30.863 31.823 -0.019 0.000 0.670 183 V HN 0.601 nan 8.190 nan 0.000 0.461 184 A N -0.204 122.590 122.820 -0.043 0.000 2.208 184 A HA 0.428 4.748 4.320 0.001 0.000 0.209 184 A C 1.481 179.045 177.584 -0.033 0.000 1.161 184 A CA 0.662 52.679 52.037 -0.032 0.000 0.782 184 A CB -0.324 18.659 19.000 -0.029 0.000 0.816 184 A HN 0.516 nan 8.150 nan 0.000 0.477 185 A N 0.623 123.416 122.820 -0.045 0.000 2.457 185 A HA 0.592 4.913 4.320 0.001 0.000 0.298 185 A C 0.357 177.918 177.584 -0.039 0.000 1.288 185 A CA 0.518 52.528 52.037 -0.044 0.000 0.956 185 A CB -0.775 18.186 19.000 -0.064 0.000 1.135 185 A HN 1.201 nan 8.150 nan 0.000 0.535 186 A N 4.439 127.242 122.820 -0.027 0.000 2.435 186 A HA 0.857 5.178 4.320 0.001 0.000 0.304 186 A C -2.413 175.161 177.584 -0.016 0.000 1.064 186 A CA -1.338 50.687 52.037 -0.021 0.000 0.727 186 A CB 0.645 19.635 19.000 -0.016 0.000 1.284 186 A HN 0.704 nan 8.150 nan 0.000 0.415 187 P HA 0.447 nan 4.420 nan 0.000 0.272 187 P C -2.458 174.837 177.300 -0.008 0.000 1.230 187 P CA -0.671 62.423 63.100 -0.011 0.000 0.788 187 P CB -0.412 31.283 31.700 -0.008 0.000 0.949 188 P HA 0.185 nan 4.420 nan 0.000 0.272 188 P C 0.333 177.630 177.300 -0.005 0.000 1.230 188 P CA -0.100 62.996 63.100 -0.006 0.000 0.788 188 P CB 0.611 32.308 31.700 -0.006 0.000 0.949 189 G N 0.001 108.798 108.800 -0.004 0.000 2.882 189 G HA2 0.410 4.370 3.960 0.001 0.000 0.164 189 G HA3 0.410 4.370 3.960 0.001 0.000 0.164 189 G C 0.589 175.488 174.900 -0.003 0.000 1.429 189 G CA 0.064 45.162 45.100 -0.003 0.000 1.059 189 G HN 0.518 nan 8.290 nan 0.000 0.581 190 A N -0.248 122.571 122.820 -0.002 0.000 2.307 190 A HA 0.279 4.599 4.320 0.001 0.000 0.218 190 A C 1.068 178.651 177.584 -0.002 0.000 1.228 190 A CA 0.189 52.224 52.037 -0.002 0.000 0.857 190 A CB -0.599 18.400 19.000 -0.002 0.000 0.897 190 A HN 0.586 nan 8.150 nan 0.000 0.495 191 E N 0.362 120.561 120.200 -0.003 0.000 2.437 191 E HA 0.326 4.676 4.350 0.001 0.000 0.263 191 E C 0.184 176.782 176.600 -0.003 0.000 1.030 191 E CA 0.493 56.892 56.400 -0.003 0.000 0.934 191 E CB 0.227 29.925 29.700 -0.003 0.000 0.943 191 E HN 0.249 nan 8.360 nan 0.000 0.444 192 K N 0.000 120.399 120.400 -0.002 0.000 2.780 192 K HA 0.000 4.320 4.320 0.001 0.000 0.191 192 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 192 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543