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 3mdn_1_C DATA FIRST_RESID 2 DATA SEQUENCE CRWAAYHGTP IFLEDVIXXX XXXXXXXXXX XXXXXXXXXX DGFGVAWYDA DATA SEQUENCE RPEPGLYRDV YPAWSDPNLR AVAHHVRSGL FLSHVXXXXX XXXXXNNCHP DATA SEQUENCE FAARRWCFXH NGQVGGFEAF RKQADXAIAD EFYTYRKGST DSEVLFLLAL DATA SEQUENCE SEGLEHDPHG ALARAIARLE GLSRAHGTTP HXRLSAAFSD GQTLYAARYS DATA SEQUENCE SDHIAPSVYY RYSHARQGWA VVSEPXXXXX XXWTELRPGR XLTIGAEGAA DATA SEQUENCE ERDFAP 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 174.854 174.990 -0.226 0.000 1.270 2 C CA 0.000 58.925 59.018 -0.154 0.000 1.963 2 C CB 0.000 27.697 27.740 -0.072 0.000 2.134 3 R N 1.592 121.901 120.500 -0.317 0.000 2.564 3 R HA 0.806 5.147 4.340 0.000 0.000 0.284 3 R C -1.583 174.570 176.300 -0.244 0.000 1.031 3 R CA 0.504 56.438 56.100 -0.278 0.000 0.904 3 R CB 0.920 31.124 30.300 -0.159 0.000 1.199 3 R HN 1.275 nan 8.270 nan 0.000 0.443 4 W N 1.474 122.661 121.300 -0.188 0.000 3.075 4 W HA 0.866 5.527 4.660 0.000 0.000 0.334 4 W C -1.631 174.884 176.519 -0.007 0.000 1.243 4 W CA -0.880 56.398 57.345 -0.112 0.000 1.170 4 W CB 1.777 31.199 29.460 -0.064 0.000 1.452 4 W HN 1.031 nan 8.180 nan 0.000 0.572 5 A N 1.343 124.518 122.820 0.593 0.000 2.459 5 A HA 0.855 5.175 4.320 0.000 0.000 0.296 5 A C -1.590 176.214 177.584 0.366 0.000 1.039 5 A CA -0.389 51.925 52.037 0.463 0.000 0.698 5 A CB 1.275 20.449 19.000 0.290 0.000 1.261 5 A HN 1.447 nan 8.150 nan 0.000 0.405 6 A N 1.096 124.101 122.820 0.308 0.000 2.435 6 A HA 0.823 5.143 4.320 0.000 0.000 0.304 6 A C -1.524 176.082 177.584 0.037 0.000 1.064 6 A CA -0.459 51.620 52.037 0.069 0.000 0.727 6 A CB 1.222 20.232 19.000 0.017 0.000 1.284 6 A HN 1.778 nan 8.150 nan 0.000 0.415 7 Y N 1.887 121.967 120.300 -0.366 0.000 2.492 7 Y HA 0.656 5.206 4.550 0.000 0.000 0.346 7 Y C -1.024 174.813 175.900 -0.106 0.000 0.997 7 Y CA -0.599 57.322 58.100 -0.298 0.000 1.025 7 Y CB 1.759 39.830 38.460 -0.648 0.000 1.263 7 Y HN 0.828 nan 8.280 nan 0.000 0.454 8 H N 4.310 122.894 119.070 -0.809 0.000 3.108 8 H HA 0.633 5.189 4.556 0.000 0.000 0.329 8 H C -0.780 174.147 175.328 -0.668 0.000 0.978 8 H CA 0.190 55.897 56.048 -0.567 0.000 1.413 8 H CB 1.134 30.732 29.762 -0.273 0.000 1.670 8 H HN 1.067 nan 8.280 nan 0.000 0.512 9 G N 2.166 110.590 108.800 -0.626 0.000 2.399 9 G HA2 0.086 4.046 3.960 0.000 0.000 0.256 9 G HA3 0.086 4.046 3.960 0.000 0.000 0.256 9 G C -0.888 174.017 174.900 0.010 0.000 1.236 9 G CA -0.220 44.756 45.100 -0.206 0.000 0.914 9 G HN 0.555 nan 8.290 nan 0.000 0.482 10 T N 1.226 115.859 114.554 0.132 0.000 2.930 10 T HA 0.504 4.854 4.350 0.000 0.000 0.306 10 T C -2.511 172.322 174.700 0.221 0.000 1.045 10 T CA -0.697 61.483 62.100 0.133 0.000 1.134 10 T CB 1.081 70.002 68.868 0.089 0.000 0.961 10 T HN 0.321 nan 8.240 nan 0.000 0.545 11 P HA 0.305 nan 4.420 nan 0.000 0.267 11 P C -0.342 176.957 177.300 -0.001 0.000 1.200 11 P CA -0.250 62.918 63.100 0.113 0.000 0.772 11 P CB 0.242 31.950 31.700 0.013 0.000 0.855 12 I N -2.389 118.147 120.570 -0.056 0.000 3.074 12 I HA 0.510 4.680 4.170 0.000 0.000 0.310 12 I C -0.570 175.394 176.117 -0.255 0.000 1.153 12 I CA -1.447 59.747 61.300 -0.177 0.000 0.993 12 I CB 1.356 39.226 38.000 -0.217 0.000 1.237 12 I HN -0.017 nan 8.210 nan 0.000 0.443 13 F N 2.329 122.171 119.950 -0.180 0.000 2.563 13 F HA 0.187 4.714 4.527 0.000 0.000 0.363 13 F C 1.501 177.103 175.800 -0.331 0.000 1.123 13 F CA -0.003 57.843 58.000 -0.256 0.000 1.307 13 F CB 0.395 39.253 39.000 -0.236 0.000 1.115 13 F HN 0.422 nan 8.300 nan 0.000 0.592 14 L N 1.703 122.724 121.223 -0.336 0.000 2.127 14 L HA -0.216 4.125 4.340 0.000 0.000 0.211 14 L C 2.283 179.043 176.870 -0.184 0.000 1.089 14 L CA 1.667 56.124 54.840 -0.638 0.000 0.757 14 L CB -0.738 40.895 42.059 -0.709 0.000 0.899 14 L HN 0.721 nan 8.230 nan 0.000 0.434 15 E N -0.311 119.835 120.200 -0.090 0.000 2.338 15 E HA -0.218 4.133 4.350 0.000 0.000 0.197 15 E C 0.865 177.474 176.600 0.015 0.000 1.007 15 E CA 1.096 57.475 56.400 -0.036 0.000 0.849 15 E CB -0.259 29.404 29.700 -0.061 0.000 0.774 15 E HN 0.435 nan 8.360 nan 0.000 0.506 16 D N 0.459 120.881 120.400 0.036 0.000 2.378 16 D HA -0.002 4.638 4.640 0.000 0.000 0.227 16 D C 1.263 177.604 176.300 0.068 0.000 1.012 16 D CA 0.364 54.386 54.000 0.037 0.000 0.905 16 D CB 0.990 41.803 40.800 0.021 0.000 0.895 16 D HN 0.174 nan 8.370 nan 0.000 0.532 17 V N -0.406 119.596 119.914 0.148 0.000 3.177 17 V HA 0.059 4.179 4.120 0.000 0.000 0.219 17 V C 0.969 177.191 176.094 0.213 0.000 1.344 17 V CA -0.269 62.159 62.300 0.213 0.000 1.324 17 V CB 0.489 32.507 31.823 0.325 0.000 1.165 17 V HN -0.065 nan 8.190 nan 0.000 0.510 43 G N -0.715 108.189 108.800 0.174 0.000 2.473 43 G HA2 0.664 4.624 3.960 0.000 0.000 0.298 43 G HA3 0.664 4.624 3.960 0.000 0.000 0.298 43 G C -1.867 173.218 174.900 0.307 0.000 1.575 43 G CA 0.051 45.279 45.100 0.213 0.000 0.846 43 G HN 1.325 nan 8.290 nan 0.000 0.585 44 F N 0.192 120.209 119.950 0.113 0.000 2.693 44 F HA 0.804 5.331 4.527 0.000 0.000 0.309 44 F C -0.048 175.845 175.800 0.155 0.000 1.129 44 F CA 0.415 58.489 58.000 0.124 0.000 0.948 44 F CB 2.336 41.382 39.000 0.077 0.000 1.315 44 F HN 1.177 nan 8.300 nan 0.000 0.447 45 G N 1.797 110.129 108.800 -0.780 0.000 2.632 45 G HA2 0.562 4.523 3.960 0.000 0.000 0.292 45 G HA3 0.562 4.523 3.960 0.000 0.000 0.292 45 G C -2.687 171.961 174.900 -0.420 0.000 1.465 45 G CA -0.641 44.270 45.100 -0.314 0.000 0.824 45 G HN 1.009 nan 8.290 nan 0.000 0.509 46 V N 0.026 119.965 119.914 0.042 0.000 2.760 46 V HA 0.875 4.996 4.120 0.000 0.000 0.309 46 V C -0.521 175.746 176.094 0.288 0.000 1.077 46 V CA -0.108 62.295 62.300 0.172 0.000 0.910 46 V CB 1.673 33.661 31.823 0.275 0.000 1.008 46 V HN 1.862 nan 8.190 nan 0.000 0.424 47 A N 6.272 129.237 122.820 0.240 0.000 2.331 47 A HA 0.938 5.259 4.320 0.000 0.000 0.320 47 A C -1.258 176.495 177.584 0.280 0.000 1.138 47 A CA -0.485 51.639 52.037 0.145 0.000 0.790 47 A CB 0.969 19.949 19.000 -0.033 0.000 1.206 47 A HN 1.654 nan 8.150 nan 0.000 0.470 48 W N 1.585 122.851 121.300 -0.058 0.000 3.032 48 W HA 0.766 5.426 4.660 0.000 0.000 0.335 48 W C -2.210 174.222 176.519 -0.146 0.000 1.154 48 W CA -1.151 56.214 57.345 0.033 0.000 1.204 48 W CB 0.696 30.178 29.460 0.037 0.000 1.416 48 W HN 0.535 nan 8.180 nan 0.000 0.521 49 Y N 2.779 123.192 120.300 0.188 0.000 2.361 49 Y HA 0.364 4.915 4.550 0.000 0.000 0.332 49 Y C 0.457 176.462 175.900 0.175 0.000 1.101 49 Y CA -0.050 58.071 58.100 0.036 0.000 1.137 49 Y CB 1.702 40.171 38.460 0.015 0.000 1.207 49 Y HN 0.688 nan 8.280 nan 0.000 0.463 50 D N 1.078 121.621 120.400 0.239 0.000 2.797 50 D HA 0.203 4.843 4.640 0.000 0.000 0.151 50 D C 1.002 177.385 176.300 0.138 0.000 1.472 50 D CA 0.784 54.923 54.000 0.231 0.000 1.553 50 D CB 0.017 41.015 40.800 0.329 0.000 1.590 50 D HN 0.425 nan 8.370 nan 0.000 0.217 51 A N 0.119 123.002 122.820 0.105 0.000 2.390 51 A HA 0.408 4.728 4.320 0.000 0.000 0.232 51 A C 0.686 178.303 177.584 0.054 0.000 1.233 51 A CA 0.050 52.131 52.037 0.074 0.000 0.907 51 A CB 0.222 19.264 19.000 0.070 0.000 0.967 51 A HN 0.146 nan 8.150 nan 0.000 0.512 52 R N -0.900 119.630 120.500 0.050 0.000 2.888 52 R HA 0.426 4.767 4.340 0.000 0.000 0.266 52 R C -2.217 174.128 176.300 0.075 0.000 1.020 52 R CA -1.839 54.285 56.100 0.041 0.000 0.963 52 R CB 0.651 30.956 30.300 0.009 0.000 1.197 52 R HN -0.134 nan 8.270 nan 0.000 0.481 53 P HA -0.029 nan 4.420 nan 0.000 0.225 53 P C -0.685 176.703 177.300 0.148 0.000 1.156 53 P CA 0.991 64.143 63.100 0.086 0.000 0.787 53 P CB 0.330 32.060 31.700 0.050 0.000 0.802 54 E N 0.868 121.116 120.200 0.080 0.000 2.349 54 E HA 0.240 4.590 4.350 0.000 0.000 0.265 54 E C -2.201 174.297 176.600 -0.170 0.000 1.064 54 E CA -2.319 54.097 56.400 0.027 0.000 0.886 54 E CB -0.621 29.079 29.700 0.000 0.000 1.036 54 E HN 0.185 nan 8.360 nan 0.000 0.413 55 P HA 0.166 nan 4.420 nan 0.000 0.278 55 P C -0.083 176.796 177.300 -0.701 0.000 1.238 55 P CA -0.528 62.045 63.100 -0.878 0.000 0.794 55 P CB 0.897 31.968 31.700 -1.048 0.000 0.955 56 G N 1.639 109.760 108.800 -1.132 0.000 2.483 56 G HA2 0.411 4.371 3.960 0.000 0.000 0.248 56 G HA3 0.411 4.371 3.960 0.000 0.000 0.248 56 G C -1.163 173.210 174.900 -0.877 0.000 1.248 56 G CA -0.125 44.157 45.100 -1.363 0.000 0.838 56 G HN 0.515 nan 8.290 nan 0.000 0.566 57 L N 1.811 122.818 121.223 -0.360 0.000 2.441 57 L HA 0.580 4.920 4.340 0.000 0.000 0.270 57 L C -1.712 175.280 176.870 0.202 0.000 0.973 57 L CA -1.157 53.664 54.840 -0.031 0.000 0.842 57 L CB 1.692 43.708 42.059 -0.071 0.000 1.239 57 L HN 0.530 nan 8.230 nan 0.000 0.406 58 Y N 5.654 126.101 120.300 0.245 0.000 2.328 58 Y HA 0.781 5.331 4.550 0.000 0.000 0.336 58 Y C -0.730 175.254 175.900 0.141 0.000 0.960 58 Y CA -0.531 57.706 58.100 0.228 0.000 1.134 58 Y CB 0.967 39.604 38.460 0.295 0.000 1.166 58 Y HN 0.718 nan 8.280 nan 0.000 0.464 59 R N 3.997 124.467 120.500 -0.050 0.000 2.626 59 R HA 0.662 5.002 4.340 0.000 0.000 0.274 59 R C -2.187 174.104 176.300 -0.015 0.000 1.031 59 R CA -0.974 55.162 56.100 0.060 0.000 0.898 59 R CB 2.395 32.687 30.300 -0.012 0.000 1.222 59 R HN 0.483 nan 8.270 nan 0.000 0.455 60 D N 1.269 121.758 120.400 0.149 0.000 2.599 60 D HA 0.134 4.775 4.640 0.000 0.000 0.252 60 D C 0.007 176.442 176.300 0.225 0.000 1.232 60 D CA -0.627 53.470 54.000 0.161 0.000 0.819 60 D CB 2.895 43.813 40.800 0.197 0.000 1.401 60 D HN 0.381 nan 8.370 nan 0.000 0.429 61 V N 0.628 120.689 119.914 0.245 0.000 3.337 61 V HA 0.378 4.498 4.120 0.000 0.000 0.343 61 V C -0.276 176.009 176.094 0.319 0.000 1.302 61 V CA 0.117 62.556 62.300 0.232 0.000 1.268 61 V CB -1.711 30.212 31.823 0.166 0.000 1.185 61 V HN 0.428 nan 8.190 nan 0.000 0.447 62 Y N -1.708 118.665 120.300 0.122 0.000 2.588 62 Y HA 0.890 5.440 4.550 0.000 0.000 0.343 62 Y C -2.982 172.973 175.900 0.091 0.000 1.065 62 Y CA -3.006 55.151 58.100 0.095 0.000 1.038 62 Y CB 1.351 39.851 38.460 0.068 0.000 1.297 62 Y HN -0.063 nan 8.280 nan 0.000 0.467 63 P HA 0.041 nan 4.420 nan 0.000 0.260 63 P C 0.043 177.195 177.300 -0.246 0.000 1.185 63 P CA 0.593 63.659 63.100 -0.056 0.000 0.763 63 P CB 0.368 32.073 31.700 0.009 0.000 0.776 64 A N 3.369 126.010 122.820 -0.298 0.000 2.615 64 A HA 0.244 4.564 4.320 0.000 0.000 0.230 64 A C 1.276 178.647 177.584 -0.355 0.000 1.062 64 A CA 0.989 52.715 52.037 -0.517 0.000 0.758 64 A CB -1.350 17.122 19.000 -0.880 0.000 0.995 64 A HN 1.008 nan 8.150 nan 0.000 0.511 65 W N -0.170 120.922 121.300 -0.347 0.000 4.551 65 W HA -0.119 4.541 4.660 0.000 0.000 0.343 65 W C 1.271 177.688 176.519 -0.170 0.000 1.269 65 W CA 1.045 58.250 57.345 -0.232 0.000 0.799 65 W CB -2.084 27.259 29.460 -0.195 0.000 2.352 65 W HN 1.947 nan 8.180 nan 0.000 1.462 66 S N -1.088 114.491 115.700 -0.201 0.000 2.818 66 S HA 0.192 4.663 4.470 0.000 0.000 0.251 66 S C 0.381 174.930 174.600 -0.085 0.000 1.083 66 S CA 0.790 58.934 58.200 -0.093 0.000 0.871 66 S CB -0.216 62.972 63.200 -0.020 0.000 0.831 66 S HN 0.601 nan 8.310 nan 0.000 0.470 67 D N 3.106 123.310 120.400 -0.326 0.000 2.367 67 D HA 0.227 4.867 4.640 0.000 0.000 0.255 67 D C -1.764 174.484 176.300 -0.086 0.000 1.300 67 D CA -1.837 52.017 54.000 -0.243 0.000 0.959 67 D CB 1.558 42.095 40.800 -0.439 0.000 1.064 67 D HN 0.189 nan 8.370 nan 0.000 0.509 68 P HA -0.118 nan 4.420 nan 0.000 0.218 68 P C 0.991 178.281 177.300 -0.017 0.000 1.148 68 P CA 0.712 63.804 63.100 -0.013 0.000 0.822 68 P CB 0.387 32.101 31.700 0.024 0.000 0.784 69 N N -0.367 118.354 118.700 0.034 0.000 2.084 69 N HA -0.124 4.616 4.740 0.000 0.000 0.190 69 N C 1.651 177.086 175.510 -0.125 0.000 1.030 69 N CA 0.821 53.896 53.050 0.041 0.000 0.849 69 N CB -1.243 37.361 38.487 0.196 0.000 1.012 69 N HN 0.078 nan 8.380 nan 0.000 0.423 70 L N 1.977 123.058 121.223 -0.237 0.000 2.012 70 L HA -0.115 4.226 4.340 0.000 0.000 0.210 70 L C 2.208 178.880 176.870 -0.329 0.000 1.073 70 L CA 1.522 56.058 54.840 -0.506 0.000 0.748 70 L CB -0.716 41.099 42.059 -0.407 0.000 0.891 70 L HN 0.022 nan 8.230 nan 0.000 0.431 71 R N -0.618 119.746 120.500 -0.226 0.000 2.112 71 R HA -0.227 4.113 4.340 0.000 0.000 0.242 71 R C 2.269 178.508 176.300 -0.100 0.000 1.137 71 R CA 1.942 57.939 56.100 -0.171 0.000 0.944 71 R CB -0.831 29.383 30.300 -0.143 0.000 0.857 71 R HN 0.567 nan 8.270 nan 0.000 0.435 72 A N 0.198 122.985 122.820 -0.054 0.000 1.883 72 A HA -0.149 4.171 4.320 0.000 0.000 0.217 72 A C 2.370 179.987 177.584 0.056 0.000 1.186 72 A CA 1.755 53.831 52.037 0.064 0.000 0.624 72 A CB -0.669 18.350 19.000 0.032 0.000 0.822 72 A HN 0.167 nan 8.150 nan 0.000 0.444 73 V N -0.288 119.559 119.914 -0.111 0.000 2.295 73 V HA -0.232 3.888 4.120 0.000 0.000 0.246 73 V C 3.032 178.982 176.094 -0.240 0.000 1.049 73 V CA 1.999 64.174 62.300 -0.209 0.000 1.024 73 V CB -1.153 30.447 31.823 -0.371 0.000 0.648 73 V HN 0.622 nan 8.190 nan 0.000 0.447 74 A N -0.823 121.856 122.820 -0.235 0.000 1.969 74 A HA -0.248 4.072 4.320 0.000 0.000 0.218 74 A C 2.088 179.598 177.584 -0.123 0.000 1.169 74 A CA 1.948 53.856 52.037 -0.214 0.000 0.635 74 A CB -0.731 18.154 19.000 -0.190 0.000 0.810 74 A HN 0.720 nan 8.150 nan 0.000 0.445 75 H N -1.838 117.096 119.070 -0.226 0.000 2.502 75 H HA 0.046 4.602 4.556 0.000 0.000 0.283 75 H C 1.458 176.488 175.328 -0.497 0.000 1.015 75 H CA 1.789 57.605 56.048 -0.387 0.000 1.298 75 H CB -0.076 29.461 29.762 -0.374 0.000 1.411 75 H HN 0.673 nan 8.280 nan 0.000 0.556 76 H N -2.025 116.962 119.070 -0.137 0.000 3.017 76 H HA 0.321 4.877 4.556 0.000 0.000 0.255 76 H C -0.127 175.254 175.328 0.088 0.000 0.990 76 H CA 0.320 56.347 56.048 -0.035 0.000 1.205 76 H CB 1.136 30.858 29.762 -0.067 0.000 1.460 76 H HN 0.006 nan 8.280 nan 0.000 0.478 77 V N 2.273 122.200 119.914 0.022 0.000 2.439 77 V HA 0.307 4.427 4.120 0.000 0.000 0.282 77 V C 0.071 175.995 176.094 -0.283 0.000 1.039 77 V CA -0.491 61.689 62.300 -0.200 0.000 0.913 77 V CB 1.497 32.984 31.823 -0.561 0.000 0.983 77 V HN 0.253 nan 8.190 nan 0.000 0.460 78 R N 2.591 122.890 120.500 -0.335 0.000 2.532 78 R HA 0.756 5.096 4.340 0.000 0.000 0.295 78 R C -0.565 175.624 176.300 -0.184 0.000 0.968 78 R CA -0.281 55.576 56.100 -0.406 0.000 0.916 78 R CB 1.933 31.909 30.300 -0.540 0.000 1.124 78 R HN 0.725 nan 8.270 nan 0.000 0.463 79 S N -0.060 115.591 115.700 -0.082 0.000 2.537 79 S HA 0.428 4.898 4.470 0.000 0.000 0.270 79 S C 0.105 174.926 174.600 0.369 0.000 1.142 79 S CA -0.547 57.762 58.200 0.183 0.000 0.870 79 S CB 1.734 65.119 63.200 0.307 0.000 1.112 79 S HN 0.741 nan 8.310 nan 0.000 0.466 80 G N 1.672 110.668 108.800 0.326 0.000 3.088 80 G HA2 0.404 4.364 3.960 0.000 0.000 0.217 80 G HA3 0.404 4.364 3.960 0.000 0.000 0.217 80 G C -0.239 174.774 174.900 0.188 0.000 1.159 80 G CA 0.033 45.307 45.100 0.291 0.000 0.760 80 G HN 0.688 nan 8.290 nan 0.000 0.550 81 L N 0.787 122.231 121.223 0.367 0.000 2.676 81 L HA 0.531 4.871 4.340 0.000 0.000 0.262 81 L C -1.604 175.596 176.870 0.550 0.000 0.965 81 L CA -1.038 53.956 54.840 0.258 0.000 0.920 81 L CB 1.252 43.327 42.059 0.027 0.000 1.260 81 L HN 0.170 nan 8.230 nan 0.000 0.422 82 F N 3.350 123.497 119.950 0.327 0.000 2.686 82 F HA 0.830 5.357 4.527 0.000 0.000 0.311 82 F C -2.121 173.817 175.800 0.230 0.000 1.128 82 F CA -1.159 57.023 58.000 0.304 0.000 0.946 82 F CB 1.422 40.618 39.000 0.327 0.000 1.336 82 F HN 0.069 nan 8.300 nan 0.000 0.457 83 L N 2.236 123.659 121.223 0.333 0.000 2.438 83 L HA 0.729 5.069 4.340 0.000 0.000 0.270 83 L C -0.846 176.156 176.870 0.219 0.000 0.972 83 L CA -0.363 54.562 54.840 0.141 0.000 0.831 83 L CB 2.337 44.406 42.059 0.017 0.000 1.273 83 L HN 0.899 nan 8.230 nan 0.000 0.405 84 S N 0.727 116.554 115.700 0.212 0.000 2.536 84 S HA 0.788 5.258 4.470 0.000 0.000 0.287 84 S C -1.165 173.488 174.600 0.088 0.000 1.101 84 S CA -0.818 57.455 58.200 0.121 0.000 0.950 84 S CB 1.889 65.256 63.200 0.279 0.000 1.056 84 S HN 0.665 nan 8.310 nan 0.000 0.481 85 H N 0.402 119.294 119.070 -0.296 0.000 2.667 85 H HA 0.748 5.304 4.556 0.000 0.000 0.353 85 H C -0.981 174.188 175.328 -0.265 0.000 1.072 85 H CA -0.490 55.463 56.048 -0.158 0.000 1.214 85 H CB 1.337 30.992 29.762 -0.179 0.000 1.600 85 H HN 0.602 nan 8.280 nan 0.000 0.527 98 N N -0.004 118.796 118.700 0.167 0.000 2.184 98 N HA 0.242 4.983 4.740 0.000 0.000 0.206 98 N C -0.491 175.148 175.510 0.215 0.000 1.151 98 N CA 0.100 53.287 53.050 0.228 0.000 0.878 98 N CB -0.006 38.595 38.487 0.190 0.000 1.014 98 N HN 0.349 nan 8.380 nan 0.000 0.512 99 C N 1.623 120.968 119.300 0.076 0.000 2.463 99 C HA 0.332 4.792 4.460 0.000 0.000 0.380 99 C C 0.558 175.364 174.990 -0.307 0.000 1.264 99 C CA -0.523 58.513 59.018 0.030 0.000 2.161 99 C CB -0.375 27.381 27.740 0.026 0.000 2.515 99 C HN 0.396 nan 8.230 nan 0.000 0.565 100 H N 1.428 120.152 119.070 -0.576 0.000 2.517 100 H HA 0.480 5.036 4.556 0.000 0.000 0.346 100 H C -2.190 172.824 175.328 -0.524 0.000 1.222 100 H CA -1.863 53.667 56.048 -0.862 0.000 1.314 100 H CB -0.327 28.950 29.762 -0.810 0.000 1.609 100 H HN 0.392 nan 8.280 nan 0.000 0.571 101 P HA 0.124 nan 4.420 nan 0.000 0.274 101 P C -0.773 176.157 177.300 -0.616 0.000 1.256 101 P CA -0.139 62.751 63.100 -0.350 0.000 0.795 101 P CB 0.583 32.182 31.700 -0.169 0.000 1.038 102 F N -0.424 119.433 119.950 -0.154 0.000 2.470 102 F HA 0.707 5.234 4.527 0.000 0.000 0.329 102 F C 0.472 176.178 175.800 -0.157 0.000 1.072 102 F CA -0.442 57.487 58.000 -0.119 0.000 0.989 102 F CB 1.299 40.241 39.000 -0.095 0.000 1.193 102 F HN 0.213 nan 8.300 nan 0.000 0.481 103 A N 1.168 124.140 122.820 0.252 0.000 2.515 103 A HA 0.958 5.279 4.320 0.000 0.000 0.298 103 A C -1.640 176.164 177.584 0.368 0.000 1.059 103 A CA -0.513 51.672 52.037 0.247 0.000 0.698 103 A CB 1.539 20.582 19.000 0.071 0.000 1.289 103 A HN 1.292 nan 8.150 nan 0.000 0.404 104 A N 1.733 124.754 122.820 0.336 0.000 2.513 104 A HA 0.768 5.088 4.320 0.000 0.000 0.296 104 A C 0.320 177.927 177.584 0.038 0.000 1.052 104 A CA 0.021 52.007 52.037 -0.086 0.000 0.714 104 A CB 0.670 19.241 19.000 -0.716 0.000 1.279 104 A HN 1.425 nan 8.150 nan 0.000 0.397 105 R N -0.056 120.465 120.500 0.035 0.000 3.772 105 R HA -0.265 4.075 4.340 0.000 0.000 0.480 105 R C 0.924 177.337 176.300 0.189 0.000 0.241 105 R CA 2.073 58.268 56.100 0.158 0.000 1.508 105 R CB -0.665 29.761 30.300 0.209 0.000 0.956 105 R HN 0.801 nan 8.270 nan 0.000 0.583 106 R N -0.381 120.254 120.500 0.224 0.000 2.313 106 R HA 0.041 4.381 4.340 0.000 0.000 0.199 106 R C 0.031 176.380 176.300 0.082 0.000 0.958 106 R CA 0.585 56.757 56.100 0.120 0.000 1.047 106 R CB 0.058 30.353 30.300 -0.008 0.000 0.955 106 R HN 0.215 nan 8.270 nan 0.000 0.481 107 W N 0.290 121.735 121.300 0.242 0.000 2.512 107 W HA 0.337 4.997 4.660 0.000 0.000 0.335 107 W C 0.138 176.828 176.519 0.286 0.000 1.088 107 W CA -0.698 56.843 57.345 0.325 0.000 1.236 107 W CB 1.094 30.778 29.460 0.373 0.000 1.307 107 W HN 0.012 nan 8.180 nan 0.000 0.567 108 C N 1.780 121.334 119.300 0.423 0.000 3.080 108 C HA 0.908 5.369 4.460 0.000 0.000 0.307 108 C C -0.941 174.089 174.990 0.066 0.000 1.311 108 C CA -1.093 57.983 59.018 0.096 0.000 1.533 108 C CB 1.095 28.849 27.740 0.024 0.000 1.970 108 C HN 0.743 nan 8.230 nan 0.000 0.467 112 N N 3.410 122.141 118.700 0.051 0.000 2.392 112 N HA 0.596 5.337 4.740 0.000 0.000 0.283 112 N C -0.072 175.221 175.510 -0.362 0.000 1.003 112 N CA 0.443 53.456 53.050 -0.062 0.000 0.892 112 N CB 1.257 39.840 38.487 0.160 0.000 1.193 112 N HN 1.043 nan 8.380 nan 0.000 0.487 113 G N 1.738 110.318 108.800 -0.367 0.000 2.247 113 G HA2 0.057 4.017 3.960 0.000 0.000 0.229 113 G HA3 0.057 4.017 3.960 0.000 0.000 0.229 113 G C -2.062 172.839 174.900 0.001 0.000 1.345 113 G CA -0.572 44.461 45.100 -0.112 0.000 1.100 113 G HN 0.720 nan 8.290 nan 0.000 0.473 114 Q N -1.874 118.052 119.800 0.211 0.000 2.647 114 Q HA 0.626 4.966 4.340 0.000 0.000 0.283 114 Q C -1.780 174.361 176.000 0.235 0.000 0.943 114 Q CA -1.121 54.813 55.803 0.219 0.000 0.813 114 Q CB 1.998 30.814 28.738 0.131 0.000 1.477 114 Q HN 1.019 nan 8.270 nan 0.000 0.393 115 V N 1.418 121.445 119.914 0.189 0.000 2.357 115 V HA 0.606 4.727 4.120 0.000 0.000 0.284 115 V C 0.594 176.874 176.094 0.310 0.000 1.018 115 V CA -0.118 62.336 62.300 0.257 0.000 0.841 115 V CB 1.159 33.141 31.823 0.264 0.000 0.991 115 V HN 0.841 nan 8.190 nan 0.000 0.437 116 G N 2.936 111.919 108.800 0.306 0.000 2.340 116 G HA2 0.440 4.400 3.960 0.000 0.000 0.245 116 G HA3 0.440 4.400 3.960 0.000 0.000 0.245 116 G C 1.066 176.190 174.900 0.373 0.000 1.294 116 G CA 0.533 45.788 45.100 0.258 0.000 0.896 116 G HN 1.799 nan 8.290 nan 0.000 0.522 117 G N 1.895 110.859 108.800 0.273 0.000 2.153 117 G HA2 -0.337 3.623 3.960 0.000 0.000 0.252 117 G HA3 -0.337 3.623 3.960 0.000 0.000 0.252 117 G C 0.950 175.933 174.900 0.138 0.000 0.994 117 G CA 0.808 46.064 45.100 0.260 0.000 0.698 117 G HN 0.930 nan 8.290 nan 0.000 0.521 118 F N 1.344 121.206 119.950 -0.148 0.000 2.087 118 F HA -0.126 4.401 4.527 0.000 0.000 0.299 118 F C 2.313 177.719 175.800 -0.657 0.000 1.100 118 F CA 2.641 60.248 58.000 -0.655 0.000 1.226 118 F CB -0.131 38.691 39.000 -0.296 0.000 0.983 118 F HN 0.330 nan 8.300 nan 0.000 0.479 119 E N 0.298 120.335 120.200 -0.271 0.000 2.265 119 E HA -0.128 4.223 4.350 0.000 0.000 0.196 119 E C 1.992 178.409 176.600 -0.304 0.000 0.996 119 E CA 1.092 57.322 56.400 -0.284 0.000 0.832 119 E CB -0.436 29.230 29.700 -0.057 0.000 0.756 119 E HN 0.421 nan 8.360 nan 0.000 0.491 120 A N -0.160 122.530 122.820 -0.216 0.000 2.066 120 A HA -0.022 4.299 4.320 0.000 0.000 0.218 120 A C 1.255 178.816 177.584 -0.039 0.000 1.157 120 A CA 1.042 53.042 52.037 -0.060 0.000 0.670 120 A CB -0.537 18.523 19.000 0.101 0.000 0.804 120 A HN 0.452 nan 8.150 nan 0.000 0.453 121 F N -2.987 116.851 119.950 -0.187 0.000 2.814 121 F HA 0.494 5.021 4.527 0.000 0.000 0.326 121 F C 0.994 176.578 175.800 -0.360 0.000 1.159 121 F CA -0.709 57.162 58.000 -0.215 0.000 1.234 121 F CB -0.171 38.790 39.000 -0.065 0.000 1.016 121 F HN 0.003 nan 8.300 nan 0.000 0.510 122 R N 1.728 121.779 120.500 -0.749 0.000 2.103 122 R HA -0.206 4.134 4.340 0.000 0.000 0.242 122 R C 2.279 178.400 176.300 -0.299 0.000 1.142 122 R CA 2.159 57.753 56.100 -0.842 0.000 0.960 122 R CB -0.137 29.768 30.300 -0.659 0.000 0.858 122 R HN 0.510 nan 8.270 nan 0.000 0.439 123 K N 0.210 120.511 120.400 -0.164 0.000 2.032 123 K HA -0.246 4.074 4.320 0.000 0.000 0.209 123 K C 2.094 178.695 176.600 0.002 0.000 1.048 123 K CA 2.102 58.358 56.287 -0.052 0.000 0.927 123 K CB 0.010 32.482 32.500 -0.047 0.000 0.712 123 K HN 0.205 nan 8.250 nan 0.000 0.441 124 Q N -0.078 119.735 119.800 0.023 0.000 2.124 124 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 124 Q C 1.945 178.018 176.000 0.122 0.000 0.977 124 Q CA 1.782 57.631 55.803 0.076 0.000 0.850 124 Q CB -0.182 28.621 28.738 0.108 0.000 0.901 124 Q HN 0.446 nan 8.270 nan 0.000 0.429 125 A N 0.698 123.611 122.820 0.156 0.000 1.873 125 A HA -0.110 4.210 4.320 0.000 0.000 0.215 125 A C 0.840 178.515 177.584 0.151 0.000 1.186 125 A CA 0.827 52.986 52.037 0.204 0.000 0.616 125 A CB -0.405 18.787 19.000 0.320 0.000 0.823 125 A HN 0.226 nan 8.150 nan 0.000 0.442 129 I N 2.188 122.827 120.570 0.115 0.000 2.556 129 I HA 0.369 4.539 4.170 0.000 0.000 0.284 129 I C 1.167 177.381 176.117 0.161 0.000 1.114 129 I CA 0.027 61.410 61.300 0.139 0.000 1.418 129 I CB 1.328 39.457 38.000 0.214 0.000 1.394 129 I HN 0.395 nan 8.210 nan 0.000 0.552 130 A N 5.208 128.119 122.820 0.153 0.000 2.520 130 A HA 0.004 4.324 4.320 0.000 0.000 0.235 130 A C 1.094 178.753 177.584 0.126 0.000 1.065 130 A CA -0.315 51.802 52.037 0.134 0.000 0.764 130 A CB 0.091 19.198 19.000 0.177 0.000 1.002 130 A HN 0.820 nan 8.150 nan 0.000 0.502 131 D N 0.763 121.181 120.400 0.030 0.000 2.172 131 D HA -0.206 4.434 4.640 0.000 0.000 0.196 131 D C 1.569 177.848 176.300 -0.034 0.000 0.999 131 D CA 1.921 55.914 54.000 -0.011 0.000 0.856 131 D CB -0.123 40.641 40.800 -0.059 0.000 0.934 131 D HN 0.879 nan 8.370 nan 0.000 0.453 132 E N -0.703 119.416 120.200 -0.135 0.000 2.110 132 E HA -0.148 4.202 4.350 0.000 0.000 0.193 132 E C 1.098 177.442 176.600 -0.427 0.000 0.988 132 E CA 0.727 56.909 56.400 -0.364 0.000 0.804 132 E CB -0.002 29.317 29.700 -0.634 0.000 0.745 132 E HN 0.249 nan 8.360 nan 0.000 0.458 133 F N -1.258 118.754 119.950 0.103 0.000 2.695 133 F HA 0.127 4.654 4.527 0.000 0.000 0.303 133 F C 1.417 177.306 175.800 0.149 0.000 1.091 133 F CA -0.233 57.876 58.000 0.182 0.000 1.300 133 F CB -0.119 38.884 39.000 0.006 0.000 1.071 133 F HN 0.059 nan 8.300 nan 0.000 0.578 134 Y N 0.581 120.931 120.300 0.084 0.000 2.242 134 Y HA -0.238 4.312 4.550 0.000 0.000 0.291 134 Y C 2.749 178.637 175.900 -0.020 0.000 1.137 134 Y CA 1.955 60.074 58.100 0.032 0.000 1.181 134 Y CB -0.354 38.100 38.460 -0.009 0.000 0.989 134 Y HN 0.071 nan 8.280 nan 0.000 0.527 135 T N -0.675 113.872 114.554 -0.012 0.000 2.869 135 T HA -0.276 4.075 4.350 0.000 0.000 0.270 135 T C 1.178 175.705 174.700 -0.289 0.000 1.082 135 T CA 1.929 63.914 62.100 -0.191 0.000 1.123 135 T CB -0.534 68.138 68.868 -0.327 0.000 0.856 135 T HN 0.551 nan 8.240 nan 0.000 0.499 136 Y N 0.299 120.583 120.300 -0.028 0.000 2.511 136 Y HA 0.334 4.885 4.550 0.000 0.000 0.279 136 Y C 1.244 177.094 175.900 -0.083 0.000 1.157 136 Y CA -0.376 57.715 58.100 -0.017 0.000 1.300 136 Y CB 0.065 38.539 38.460 0.023 0.000 1.052 136 Y HN -0.031 nan 8.280 nan 0.000 0.529 137 R N 2.036 122.465 120.500 -0.120 0.000 2.272 137 R HA 0.118 4.459 4.340 0.000 0.000 0.334 137 R C 0.364 176.577 176.300 -0.144 0.000 1.117 137 R CA 0.083 56.050 56.100 -0.221 0.000 0.966 137 R CB 0.109 30.087 30.300 -0.537 0.000 1.049 137 R HN -0.097 nan 8.270 nan 0.000 0.477 138 K N 2.237 122.620 120.400 -0.029 0.000 2.365 138 K HA 0.294 4.614 4.320 0.000 0.000 0.195 138 K C 0.728 177.349 176.600 0.034 0.000 1.079 138 K CA 0.841 57.140 56.287 0.019 0.000 0.979 138 K CB 1.018 33.566 32.500 0.080 0.000 0.929 138 K HN 0.665 nan 8.250 nan 0.000 0.523 139 G N 0.253 109.077 108.800 0.041 0.000 3.119 139 G HA2 0.274 4.234 3.960 0.000 0.000 0.206 139 G HA3 0.274 4.234 3.960 0.000 0.000 0.206 139 G C 0.061 174.985 174.900 0.039 0.000 1.313 139 G CA -0.089 45.049 45.100 0.063 0.000 1.010 139 G HN 0.062 nan 8.290 nan 0.000 0.578 140 S N -1.150 114.595 115.700 0.074 0.000 2.819 140 S HA 0.218 4.689 4.470 0.000 0.000 0.249 140 S C 0.809 175.507 174.600 0.164 0.000 1.030 140 S CA 0.521 58.786 58.200 0.110 0.000 1.052 140 S CB -0.312 62.950 63.200 0.104 0.000 1.017 140 S HN 0.978 nan 8.310 nan 0.000 0.576 141 T N 0.954 115.543 114.554 0.058 0.000 2.860 141 T HA 0.240 4.591 4.350 0.000 0.000 0.299 141 T C 0.914 175.427 174.700 -0.313 0.000 1.045 141 T CA 0.180 62.263 62.100 -0.027 0.000 1.071 141 T CB 0.620 69.495 68.868 0.013 0.000 0.985 141 T HN 0.207 nan 8.240 nan 0.000 0.537 142 D N 1.154 121.126 120.400 -0.714 0.000 2.144 142 D HA -0.106 4.535 4.640 0.000 0.000 0.200 142 D C 2.012 178.004 176.300 -0.514 0.000 0.978 142 D CA 1.171 54.435 54.000 -1.228 0.000 0.833 142 D CB -0.950 39.092 40.800 -1.264 0.000 0.961 142 D HN 0.474 nan 8.370 nan 0.000 0.470 143 S N 0.355 115.926 115.700 -0.215 0.000 2.368 143 S HA -0.197 4.274 4.470 0.000 0.000 0.225 143 S C 1.820 176.166 174.600 -0.423 0.000 1.030 143 S CA 1.253 59.420 58.200 -0.054 0.000 0.999 143 S CB -0.345 63.045 63.200 0.317 0.000 0.844 143 S HN 0.482 nan 8.310 nan 0.000 0.459 144 E N 0.874 120.577 120.200 -0.829 0.000 2.077 144 E HA -0.139 4.212 4.350 0.000 0.000 0.193 144 E C 1.837 178.115 176.600 -0.537 0.000 0.989 144 E CA 1.258 57.006 56.400 -1.087 0.000 0.800 144 E CB -0.029 29.035 29.700 -1.060 0.000 0.746 144 E HN 0.317 nan 8.360 nan 0.000 0.452 145 V N 1.136 120.822 119.914 -0.380 0.000 2.515 145 V HA -0.215 3.905 4.120 0.000 0.000 0.250 145 V C 2.390 178.306 176.094 -0.298 0.000 1.058 145 V CA 1.218 63.372 62.300 -0.243 0.000 1.064 145 V CB -0.416 31.383 31.823 -0.041 0.000 0.675 145 V HN 0.300 nan 8.190 nan 0.000 0.461 146 L N -0.624 120.387 121.223 -0.353 0.000 2.017 146 L HA -0.182 4.158 4.340 0.000 0.000 0.208 146 L C 2.265 178.773 176.870 -0.604 0.000 1.073 146 L CA 2.031 56.636 54.840 -0.390 0.000 0.745 146 L CB -0.563 41.286 42.059 -0.350 0.000 0.894 146 L HN 0.345 nan 8.230 nan 0.000 0.432 147 F N -0.101 119.206 119.950 -1.072 0.000 2.095 147 F HA -0.240 4.287 4.527 0.000 0.000 0.298 147 F C 2.016 177.333 175.800 -0.804 0.000 1.104 147 F CA 1.855 59.075 58.000 -1.299 0.000 1.232 147 F CB -0.526 37.772 39.000 -1.170 0.000 0.987 147 F HN 0.001 nan 8.300 nan 0.000 0.475 148 L N -0.580 120.210 121.223 -0.721 0.000 2.156 148 L HA -0.171 4.169 4.340 0.000 0.000 0.208 148 L C 2.519 179.060 176.870 -0.549 0.000 1.095 148 L CA 0.645 55.062 54.840 -0.706 0.000 0.770 148 L CB -0.669 41.153 42.059 -0.395 0.000 0.914 148 L HN 0.211 nan 8.230 nan 0.000 0.439 149 L N -0.169 120.804 121.223 -0.418 0.000 2.056 149 L HA -0.175 4.165 4.340 0.000 0.000 0.207 149 L C 2.920 179.543 176.870 -0.411 0.000 1.078 149 L CA 1.158 55.808 54.840 -0.317 0.000 0.749 149 L CB -0.659 41.270 42.059 -0.216 0.000 0.901 149 L HN 0.242 nan 8.230 nan 0.000 0.433 150 A N 0.117 122.622 122.820 -0.523 0.000 1.908 150 A HA -0.191 4.130 4.320 0.000 0.000 0.218 150 A C 2.248 179.412 177.584 -0.699 0.000 1.181 150 A CA 1.446 53.144 52.037 -0.566 0.000 0.627 150 A CB -0.700 17.923 19.000 -0.628 0.000 0.818 150 A HN 0.352 nan 8.150 nan 0.000 0.445 151 L N -0.400 120.252 121.223 -0.952 0.000 2.046 151 L HA -0.179 4.162 4.340 0.000 0.000 0.208 151 L C 2.803 179.044 176.870 -1.049 0.000 1.077 151 L CA 1.563 55.633 54.840 -1.284 0.000 0.747 151 L CB -0.386 40.505 42.059 -1.946 0.000 0.896 151 L HN 0.329 nan 8.230 nan 0.000 0.432 152 S N -0.782 114.498 115.700 -0.701 0.000 2.419 152 S HA -0.127 4.343 4.470 0.000 0.000 0.233 152 S C 1.538 176.053 174.600 -0.142 0.000 1.016 152 S CA 0.967 59.062 58.200 -0.175 0.000 0.974 152 S CB -0.132 63.027 63.200 -0.068 0.000 0.786 152 S HN 0.376 nan 8.310 nan 0.000 0.492 153 E N 0.072 120.115 120.200 -0.260 0.000 2.463 153 E HA 0.219 4.569 4.350 0.000 0.000 0.193 153 E C 1.043 177.496 176.600 -0.245 0.000 1.041 153 E CA 0.236 56.514 56.400 -0.203 0.000 0.879 153 E CB 0.304 29.871 29.700 -0.222 0.000 0.997 153 E HN 0.520 nan 8.360 nan 0.000 0.478 154 G N 1.714 110.319 108.800 -0.324 0.000 2.141 154 G HA2 -0.273 3.688 3.960 0.000 0.000 0.195 154 G HA3 -0.273 3.688 3.960 0.000 0.000 0.195 154 G C 0.790 175.256 174.900 -0.724 0.000 1.012 154 G CA 0.353 45.142 45.100 -0.518 0.000 0.696 154 G HN 0.333 nan 8.290 nan 0.000 0.508 155 L N 0.506 121.326 121.223 -0.671 0.000 2.051 155 L HA -0.046 4.294 4.340 0.000 0.000 0.214 155 L C 2.510 178.923 176.870 -0.762 0.000 1.076 155 L CA 3.166 57.523 54.840 -0.806 0.000 0.758 155 L CB -0.285 41.138 42.059 -1.060 0.000 0.890 155 L HN 0.528 nan 8.230 nan 0.000 0.433 156 E N -1.663 118.199 120.200 -0.563 0.000 2.209 156 E HA -0.280 4.071 4.350 0.000 0.000 0.196 156 E C 1.653 178.348 176.600 0.159 0.000 0.993 156 E CA 1.547 57.937 56.400 -0.017 0.000 0.819 156 E CB -0.164 29.633 29.700 0.161 0.000 0.745 156 E HN 0.909 nan 8.360 nan 0.000 0.477 157 H N -2.463 116.628 119.070 0.035 0.000 2.885 157 H HA 0.253 4.810 4.556 0.000 0.000 0.260 157 H C 0.014 175.370 175.328 0.048 0.000 0.985 157 H CA 0.087 56.177 56.048 0.070 0.000 1.210 157 H CB 0.590 30.384 29.762 0.052 0.000 1.466 157 H HN -0.111 nan 8.280 nan 0.000 0.493 158 D N 0.679 120.910 120.400 -0.282 0.000 2.517 158 D HA 0.201 4.841 4.640 0.000 0.000 0.263 158 D C -2.096 174.093 176.300 -0.184 0.000 1.233 158 D CA -2.280 51.639 54.000 -0.134 0.000 0.849 158 D CB 1.206 41.945 40.800 -0.102 0.000 1.261 158 D HN -0.029 nan 8.370 nan 0.000 0.516 159 P HA -0.168 nan 4.420 nan 0.000 0.215 159 P C 1.371 178.587 177.300 -0.139 0.000 1.157 159 P CA 0.929 63.873 63.100 -0.261 0.000 0.863 159 P CB 0.043 31.479 31.700 -0.440 0.000 0.787 160 H N 0.061 119.073 119.070 -0.097 0.000 2.251 160 H HA -0.122 4.434 4.556 0.000 0.000 0.294 160 H C 2.068 177.445 175.328 0.082 0.000 1.078 160 H CA 2.493 58.568 56.048 0.046 0.000 1.246 160 H CB -0.933 28.880 29.762 0.084 0.000 1.358 160 H HN 0.032 nan 8.280 nan 0.000 0.488 161 G N 0.078 108.964 108.800 0.144 0.000 2.446 161 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 161 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 161 G C 1.983 176.826 174.900 -0.095 0.000 1.168 161 G CA 1.554 46.678 45.100 0.041 0.000 0.771 161 G HN 0.620 nan 8.290 nan 0.000 0.551 162 A N 0.291 123.011 122.820 -0.167 0.000 1.877 162 A HA 0.082 4.402 4.320 0.000 0.000 0.216 162 A C 2.372 179.805 177.584 -0.253 0.000 1.186 162 A CA 1.695 53.581 52.037 -0.252 0.000 0.620 162 A CB -0.476 18.294 19.000 -0.383 0.000 0.822 162 A HN 0.434 nan 8.150 nan 0.000 0.443 163 L N -0.187 120.892 121.223 -0.239 0.000 2.046 163 L HA -0.056 4.284 4.340 0.000 0.000 0.208 163 L C 2.715 179.550 176.870 -0.058 0.000 1.077 163 L CA 2.128 56.858 54.840 -0.184 0.000 0.747 163 L CB -0.834 41.109 42.059 -0.194 0.000 0.896 163 L HN 0.362 nan 8.230 nan 0.000 0.432 164 A N -0.290 122.502 122.820 -0.047 0.000 1.892 164 A HA -0.284 4.036 4.320 0.000 0.000 0.218 164 A C 2.455 179.886 177.584 -0.256 0.000 1.188 164 A CA 2.246 54.100 52.037 -0.305 0.000 0.631 164 A CB -0.629 18.124 19.000 -0.412 0.000 0.822 164 A HN 0.528 nan 8.150 nan 0.000 0.447 165 R N -0.950 119.437 120.500 -0.189 0.000 2.090 165 R HA 0.005 4.345 4.340 0.000 0.000 0.228 165 R C 2.525 178.733 176.300 -0.154 0.000 1.110 165 R CA 1.039 57.043 56.100 -0.161 0.000 0.973 165 R CB -0.422 29.797 30.300 -0.135 0.000 0.869 165 R HN 0.534 nan 8.270 nan 0.000 0.440 166 A N 1.385 124.101 122.820 -0.173 0.000 1.877 166 A HA -0.139 4.181 4.320 0.000 0.000 0.216 166 A C 2.139 179.648 177.584 -0.125 0.000 1.186 166 A CA 1.168 53.104 52.037 -0.168 0.000 0.620 166 A CB -0.469 18.387 19.000 -0.239 0.000 0.822 166 A HN 0.158 nan 8.150 nan 0.000 0.443 167 I N -0.176 120.319 120.570 -0.125 0.000 2.163 167 I HA -0.311 3.860 4.170 0.000 0.000 0.243 167 I C 2.994 179.054 176.117 -0.095 0.000 1.085 167 I CA 1.131 62.377 61.300 -0.091 0.000 1.347 167 I CB -0.370 37.560 38.000 -0.116 0.000 1.044 167 I HN 0.367 nan 8.210 nan 0.000 0.408 168 A N 0.765 123.490 122.820 -0.158 0.000 1.908 168 A HA -0.275 4.045 4.320 0.000 0.000 0.218 168 A C 2.425 179.960 177.584 -0.081 0.000 1.181 168 A CA 2.064 54.023 52.037 -0.130 0.000 0.627 168 A CB -0.698 18.209 19.000 -0.156 0.000 0.818 168 A HN 0.412 nan 8.150 nan 0.000 0.445 169 R N -0.454 120.001 120.500 -0.075 0.000 2.066 169 R HA -0.031 4.309 4.340 0.000 0.000 0.232 169 R C 1.969 178.260 176.300 -0.014 0.000 1.131 169 R CA 1.563 57.632 56.100 -0.050 0.000 0.955 169 R CB -0.395 29.879 30.300 -0.043 0.000 0.851 169 R HN 0.489 nan 8.270 nan 0.000 0.432 170 L N 0.578 121.817 121.223 0.027 0.000 2.056 170 L HA -0.121 4.219 4.340 0.000 0.000 0.207 170 L C 2.677 179.617 176.870 0.115 0.000 1.078 170 L CA 1.642 56.560 54.840 0.130 0.000 0.749 170 L CB -0.498 41.659 42.059 0.163 0.000 0.901 170 L HN 0.400 nan 8.230 nan 0.000 0.433 171 E N 0.224 120.473 120.200 0.081 0.000 2.085 171 E HA -0.222 4.128 4.350 0.000 0.000 0.194 171 E C 2.122 178.689 176.600 -0.054 0.000 0.994 171 E CA 1.365 57.816 56.400 0.085 0.000 0.801 171 E CB -0.165 29.608 29.700 0.121 0.000 0.743 171 E HN 0.474 nan 8.360 nan 0.000 0.453 172 G N 0.889 109.628 108.800 -0.101 0.000 2.403 172 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 172 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 172 G C 1.578 176.302 174.900 -0.292 0.000 1.154 172 G CA 0.469 45.456 45.100 -0.187 0.000 0.784 172 G HN 0.199 nan 8.290 nan 0.000 0.538 173 L N 0.687 121.734 121.223 -0.292 0.000 2.042 173 L HA -0.117 4.224 4.340 0.000 0.000 0.210 173 L C 3.123 179.429 176.870 -0.940 0.000 1.076 173 L CA 1.392 55.889 54.840 -0.571 0.000 0.749 173 L CB -0.399 41.380 42.059 -0.466 0.000 0.893 173 L HN 0.364 nan 8.230 nan 0.000 0.432 174 S N -0.211 115.164 115.700 -0.542 0.000 2.368 174 S HA -0.212 4.258 4.470 0.000 0.000 0.225 174 S C 2.124 176.591 174.600 -0.222 0.000 1.030 174 S CA 1.320 59.432 58.200 -0.147 0.000 0.999 174 S CB -0.093 63.330 63.200 0.372 0.000 0.844 174 S HN 0.291 nan 8.310 nan 0.000 0.459 175 R N 0.447 120.618 120.500 -0.547 0.000 2.091 175 R HA -0.062 4.278 4.340 0.000 0.000 0.238 175 R C 2.572 178.627 176.300 -0.409 0.000 1.136 175 R CA 1.566 57.213 56.100 -0.756 0.000 0.959 175 R CB -0.523 29.426 30.300 -0.585 0.000 0.856 175 R HN 0.520 nan 8.270 nan 0.000 0.437 176 A N -0.245 122.290 122.820 -0.475 0.000 1.898 176 A HA -0.090 4.231 4.320 0.000 0.000 0.214 176 A C 1.308 178.544 177.584 -0.579 0.000 1.183 176 A CA 1.133 52.815 52.037 -0.592 0.000 0.622 176 A CB -0.098 18.391 19.000 -0.852 0.000 0.824 176 A HN 0.318 nan 8.150 nan 0.000 0.444 177 H N -1.926 117.004 119.070 -0.234 0.000 3.170 177 H HA 0.259 4.816 4.556 0.000 0.000 0.264 177 H C 1.204 176.607 175.328 0.126 0.000 1.113 177 H CA 0.431 56.434 56.048 -0.075 0.000 1.194 177 H CB 0.127 29.838 29.762 -0.086 0.000 1.553 177 H HN 0.464 nan 8.280 nan 0.000 0.538 178 G N 0.597 109.537 108.800 0.232 0.000 2.940 178 G HA2 0.446 4.406 3.960 0.000 0.000 0.164 178 G HA3 0.446 4.406 3.960 0.000 0.000 0.164 178 G C 0.056 175.148 174.900 0.319 0.000 1.326 178 G CA 0.226 45.592 45.100 0.442 0.000 1.020 178 G HN 0.285 nan 8.290 nan 0.000 0.586 179 T N -4.143 110.595 114.554 0.307 0.000 2.669 179 T HA 0.599 4.949 4.350 0.000 0.000 0.283 179 T C -0.411 174.268 174.700 -0.035 0.000 1.019 179 T CA -0.465 61.738 62.100 0.171 0.000 1.039 179 T CB 1.353 70.283 68.868 0.103 0.000 1.374 179 T HN 0.434 nan 8.240 nan 0.000 0.523 180 T N 2.961 117.388 114.554 -0.212 0.000 2.909 180 T HA 0.561 4.911 4.350 0.000 0.000 0.289 180 T C -2.312 172.304 174.700 -0.141 0.000 1.005 180 T CA -1.105 60.753 62.100 -0.403 0.000 1.084 180 T CB 0.525 69.236 68.868 -0.262 0.000 0.975 180 T HN 0.608 nan 8.240 nan 0.000 0.509 181 P HA 0.230 nan 4.420 nan 0.000 0.280 181 P C -0.217 177.028 177.300 -0.092 0.000 1.244 181 P CA -0.427 62.580 63.100 -0.155 0.000 0.784 181 P CB 0.578 32.250 31.700 -0.048 0.000 0.913 185 L N 1.916 123.336 121.223 0.328 0.000 2.476 185 L HA 0.537 4.878 4.340 0.000 0.000 0.269 185 L C -1.003 176.085 176.870 0.363 0.000 0.965 185 L CA -0.198 54.925 54.840 0.470 0.000 0.845 185 L CB 2.097 44.442 42.059 0.477 0.000 1.259 185 L HN 0.771 nan 8.230 nan 0.000 0.403 186 S N 3.782 119.705 115.700 0.371 0.000 2.502 186 S HA 0.977 5.448 4.470 0.000 0.000 0.304 186 S C -0.631 174.306 174.600 0.562 0.000 1.097 186 S CA -0.206 58.246 58.200 0.420 0.000 1.045 186 S CB 1.968 65.358 63.200 0.317 0.000 1.019 186 S HN 0.976 nan 8.310 nan 0.000 0.481 187 A N 1.917 124.988 122.820 0.419 0.000 2.449 187 A HA 0.949 5.269 4.320 0.000 0.000 0.302 187 A C -0.427 177.091 177.584 -0.110 0.000 1.048 187 A CA -0.697 51.385 52.037 0.074 0.000 0.708 187 A CB 1.491 20.503 19.000 0.020 0.000 1.274 187 A HN 1.741 nan 8.150 nan 0.000 0.410 188 A N 1.277 123.735 122.820 -0.604 0.000 2.355 188 A HA 0.959 5.279 4.320 0.000 0.000 0.317 188 A C -0.824 176.623 177.584 -0.227 0.000 1.094 188 A CA -0.496 51.179 52.037 -0.604 0.000 0.764 188 A CB 0.479 18.781 19.000 -1.163 0.000 1.230 188 A HN 1.872 nan 8.150 nan 0.000 0.448 189 F N -0.378 119.489 119.950 -0.138 0.000 2.693 189 F HA 0.869 5.396 4.527 0.000 0.000 0.309 189 F C -0.514 175.458 175.800 0.288 0.000 1.129 189 F CA -0.852 57.214 58.000 0.110 0.000 0.948 189 F CB 1.216 40.406 39.000 0.316 0.000 1.315 189 F HN 0.660 nan 8.300 nan 0.000 0.447 190 S N -0.211 115.763 115.700 0.456 0.000 2.570 190 S HA 0.483 4.954 4.470 0.000 0.000 0.270 190 S C -1.282 173.199 174.600 -0.199 0.000 1.149 190 S CA -0.270 58.013 58.200 0.139 0.000 0.837 190 S CB 1.600 64.840 63.200 0.066 0.000 1.124 190 S HN 0.927 nan 8.310 nan 0.000 0.465 191 D N 0.731 120.708 120.400 -0.706 0.000 2.440 191 D HA 0.345 4.986 4.640 0.000 0.000 0.216 191 D C 1.227 177.068 176.300 -0.765 0.000 1.150 191 D CA 0.569 53.908 54.000 -1.102 0.000 0.832 191 D CB 0.047 39.979 40.800 -1.448 0.000 0.992 191 D HN 1.139 nan 8.370 nan 0.000 0.502 192 G N 0.033 108.167 108.800 -1.110 0.000 2.234 192 G HA2 -0.303 3.657 3.960 0.000 0.000 0.235 192 G HA3 -0.303 3.657 3.960 0.000 0.000 0.235 192 G C 1.087 175.532 174.900 -0.757 0.000 0.997 192 G CA 0.310 44.441 45.100 -1.616 0.000 0.623 192 G HN 0.311 nan 8.290 nan 0.000 0.514 193 Q N -0.544 118.964 119.800 -0.487 0.000 2.534 193 Q HA 0.211 4.552 4.340 0.000 0.000 0.252 193 Q C 0.513 176.422 176.000 -0.151 0.000 0.850 193 Q CA 1.336 56.982 55.803 -0.262 0.000 0.974 193 Q CB 0.733 29.355 28.738 -0.193 0.000 1.205 193 Q HN 0.456 nan 8.270 nan 0.000 0.593 194 T N 1.917 116.310 114.554 -0.269 0.000 2.855 194 T HA 0.508 4.859 4.350 0.000 0.000 0.281 194 T C -0.862 173.542 174.700 -0.493 0.000 1.007 194 T CA -0.479 61.373 62.100 -0.414 0.000 1.009 194 T CB 1.617 70.149 68.868 -0.560 0.000 0.983 194 T HN -0.041 nan 8.240 nan 0.000 0.455 195 L N 3.884 124.772 121.223 -0.559 0.000 2.282 195 L HA 0.603 4.943 4.340 0.000 0.000 0.288 195 L C -1.676 174.742 176.870 -0.752 0.000 1.033 195 L CA -0.549 53.999 54.840 -0.487 0.000 0.807 195 L CB 0.200 42.093 42.059 -0.276 0.000 1.209 195 L HN 0.591 nan 8.230 nan 0.000 0.423 196 Y N 3.819 123.803 120.300 -0.527 0.000 2.446 196 Y HA 0.847 5.397 4.550 0.000 0.000 0.338 196 Y C 0.222 175.651 175.900 -0.786 0.000 1.055 196 Y CA -0.541 57.107 58.100 -0.753 0.000 1.101 196 Y CB 2.014 39.758 38.460 -1.195 0.000 1.221 196 Y HN 0.785 nan 8.280 nan 0.000 0.460 197 A N 1.250 123.860 122.820 -0.349 0.000 2.515 197 A HA 0.961 5.281 4.320 0.000 0.000 0.298 197 A C -1.545 176.006 177.584 -0.055 0.000 1.059 197 A CA -0.476 51.467 52.037 -0.156 0.000 0.698 197 A CB 1.314 20.333 19.000 0.031 0.000 1.289 197 A HN 0.993 nan 8.150 nan 0.000 0.404 198 A N 1.166 124.028 122.820 0.070 0.000 2.486 198 A HA 0.870 5.190 4.320 0.000 0.000 0.300 198 A C -0.620 177.051 177.584 0.145 0.000 1.048 198 A CA -0.568 51.453 52.037 -0.026 0.000 0.696 198 A CB 1.418 20.236 19.000 -0.303 0.000 1.278 198 A HN 0.977 nan 8.150 nan 0.000 0.405 199 R N 1.320 121.928 120.500 0.181 0.000 2.502 199 R HA 0.604 4.945 4.340 0.000 0.000 0.300 199 R C -2.230 174.298 176.300 0.380 0.000 0.984 199 R CA -0.379 55.872 56.100 0.252 0.000 0.882 199 R CB 1.412 31.808 30.300 0.161 0.000 1.180 199 R HN 0.901 nan 8.270 nan 0.000 0.444 200 Y N 1.560 122.005 120.300 0.242 0.000 2.552 200 Y HA 0.516 5.067 4.550 0.000 0.000 0.337 200 Y C -1.759 174.234 175.900 0.155 0.000 1.094 200 Y CA -0.415 57.819 58.100 0.223 0.000 1.028 200 Y CB 2.425 41.071 38.460 0.310 0.000 1.321 200 Y HN 0.546 nan 8.280 nan 0.000 0.456 201 S N 1.529 116.664 115.700 -0.941 0.000 2.541 201 S HA 0.377 4.847 4.470 0.000 0.000 0.271 201 S C -0.030 174.001 174.600 -0.948 0.000 1.133 201 S CA -0.101 57.662 58.200 -0.728 0.000 0.876 201 S CB 1.127 64.150 63.200 -0.295 0.000 1.105 201 S HN 1.020 nan 8.310 nan 0.000 0.470 202 S N 1.708 117.115 115.700 -0.488 0.000 2.607 202 S HA 0.137 4.608 4.470 0.000 0.000 0.224 202 S C 0.309 174.789 174.600 -0.200 0.000 0.969 202 S CA 0.851 58.917 58.200 -0.224 0.000 0.927 202 S CB -0.712 62.502 63.200 0.023 0.000 0.772 202 S HN 0.843 nan 8.310 nan 0.000 0.533 203 D N -0.746 119.502 120.400 -0.253 0.000 3.009 203 D HA 0.253 4.893 4.640 0.000 0.000 0.318 203 D C 0.039 176.123 176.300 -0.360 0.000 1.273 203 D CA -0.815 53.008 54.000 -0.295 0.000 1.001 203 D CB -0.294 40.426 40.800 -0.134 0.000 1.411 203 D HN 0.062 nan 8.370 nan 0.000 0.577 204 H N -1.252 117.794 119.070 -0.040 0.000 2.547 204 H HA 0.376 4.932 4.556 0.000 0.000 0.272 204 H C -0.004 175.305 175.328 -0.032 0.000 0.989 204 H CA 0.371 56.400 56.048 -0.032 0.000 1.214 204 H CB -0.029 29.722 29.762 -0.017 0.000 1.389 204 H HN 0.096 nan 8.280 nan 0.000 0.577 205 I N 1.342 121.928 120.570 0.026 0.000 2.312 205 I HA 0.419 4.589 4.170 0.000 0.000 0.290 205 I C -0.312 175.795 176.117 -0.017 0.000 1.008 205 I CA -0.716 60.593 61.300 0.014 0.000 1.226 205 I CB 1.336 39.346 38.000 0.016 0.000 1.371 205 I HN 0.060 nan 8.210 nan 0.000 0.468 206 A N 8.094 130.908 122.820 -0.011 0.000 2.343 206 A HA 0.789 5.109 4.320 0.000 0.000 0.308 206 A C -2.644 174.937 177.584 -0.005 0.000 1.092 206 A CA -1.715 50.318 52.037 -0.007 0.000 0.751 206 A CB 0.810 19.806 19.000 -0.006 0.000 1.203 206 A HN 0.384 nan 8.150 nan 0.000 0.452 207 P HA 0.061 nan 4.420 nan 0.000 0.263 207 P C 0.366 177.625 177.300 -0.068 0.000 1.175 207 P CA 0.396 63.477 63.100 -0.033 0.000 0.761 207 P CB 0.527 32.218 31.700 -0.015 0.000 0.794 208 S N 1.689 117.318 115.700 -0.118 0.000 2.592 208 S HA 0.496 4.966 4.470 0.000 0.000 0.271 208 S C -0.243 174.199 174.600 -0.263 0.000 1.326 208 S CA -0.550 57.546 58.200 -0.174 0.000 1.024 208 S CB 0.550 63.703 63.200 -0.077 0.000 0.921 208 S HN 0.202 nan 8.310 nan 0.000 0.527 209 V N 2.822 122.522 119.914 -0.356 0.000 2.668 209 V HA 0.492 4.612 4.120 0.000 0.000 0.304 209 V C -1.617 174.254 176.094 -0.372 0.000 1.071 209 V CA -0.674 61.469 62.300 -0.262 0.000 0.894 209 V CB 1.057 32.864 31.823 -0.026 0.000 1.008 209 V HN 0.945 nan 8.190 nan 0.000 0.425 210 Y N 4.133 124.445 120.300 0.019 0.000 2.536 210 Y HA 0.830 5.380 4.550 0.000 0.000 0.347 210 Y C -0.364 175.819 175.900 0.470 0.000 1.000 210 Y CA -1.135 57.065 58.100 0.166 0.000 1.051 210 Y CB 2.129 40.560 38.460 -0.049 0.000 1.259 210 Y HN 0.740 nan 8.280 nan 0.000 0.468 211 Y N -0.735 119.969 120.300 0.673 0.000 2.597 211 Y HA 0.871 5.421 4.550 0.000 0.000 0.340 211 Y C -1.212 175.019 175.900 0.552 0.000 1.097 211 Y CA -1.567 56.933 58.100 0.667 0.000 1.037 211 Y CB 2.111 40.825 38.460 0.424 0.000 1.305 211 Y HN 0.711 nan 8.280 nan 0.000 0.463 212 R N 2.310 123.040 120.500 0.382 0.000 2.634 212 R HA 0.286 4.626 4.340 0.000 0.000 0.263 212 R C -2.456 173.755 176.300 -0.147 0.000 1.060 212 R CA -0.789 55.251 56.100 -0.101 0.000 0.898 212 R CB 1.750 31.550 30.300 -0.834 0.000 1.253 212 R HN 0.982 nan 8.270 nan 0.000 0.461 213 Y N 1.967 121.911 120.300 -0.594 0.000 2.359 213 Y HA 0.242 4.792 4.550 0.000 0.000 0.334 213 Y C -0.296 175.238 175.900 -0.610 0.000 1.058 213 Y CA 0.514 58.016 58.100 -0.997 0.000 1.244 213 Y CB 1.330 38.900 38.460 -1.484 0.000 1.187 213 Y HN 0.534 nan 8.280 nan 0.000 0.510 214 S N 5.947 121.049 115.700 -0.997 0.000 2.461 214 S HA 0.210 4.681 4.470 0.000 0.000 0.322 214 S C 0.643 174.823 174.600 -0.701 0.000 1.063 214 S CA -0.631 57.204 58.200 -0.607 0.000 1.120 214 S CB 0.020 63.019 63.200 -0.334 0.000 0.968 214 S HN 0.915 nan 8.310 nan 0.000 0.467 215 H N 3.804 122.645 119.070 -0.382 0.000 2.387 215 H HA -0.089 4.467 4.556 0.000 0.000 0.299 215 H C 2.356 177.588 175.328 -0.160 0.000 1.090 215 H CA 1.547 57.466 56.048 -0.216 0.000 1.332 215 H CB -0.180 29.538 29.762 -0.074 0.000 1.386 215 H HN 0.777 nan 8.280 nan 0.000 0.516 216 A N 1.664 124.464 122.820 -0.033 0.000 1.873 216 A HA -0.235 4.086 4.320 0.000 0.000 0.218 216 A C 2.445 179.995 177.584 -0.057 0.000 1.193 216 A CA 1.925 53.940 52.037 -0.037 0.000 0.629 216 A CB -0.437 18.540 19.000 -0.039 0.000 0.826 216 A HN 0.368 nan 8.150 nan 0.000 0.447 217 R N -1.698 118.742 120.500 -0.099 0.000 2.210 217 R HA 0.074 4.414 4.340 0.000 0.000 0.203 217 R C -0.200 176.074 176.300 -0.045 0.000 1.010 217 R CA 0.427 56.494 56.100 -0.054 0.000 1.008 217 R CB 0.086 30.367 30.300 -0.032 0.000 0.923 217 R HN 0.502 nan 8.270 nan 0.000 0.469 218 Q N -0.325 119.345 119.800 -0.216 0.000 2.456 218 Q HA -0.137 4.203 4.340 0.000 0.000 0.325 218 Q C -0.407 175.475 176.000 -0.196 0.000 1.453 218 Q CA 1.120 56.782 55.803 -0.236 0.000 0.848 218 Q CB -1.584 27.149 28.738 -0.008 0.000 1.123 218 Q HN 0.629 nan 8.270 nan 0.000 0.374 219 G N -0.702 107.760 108.800 -0.564 0.000 2.451 219 G HA2 0.454 4.414 3.960 0.000 0.000 0.292 219 G HA3 0.454 4.414 3.960 0.000 0.000 0.292 219 G C -1.830 172.772 174.900 -0.497 0.000 1.427 219 G CA -0.957 43.938 45.100 -0.342 0.000 0.792 219 G HN 0.107 nan 8.290 nan 0.000 0.498 220 W N 0.415 121.592 121.300 -0.205 0.000 2.365 220 W HA 0.658 5.318 4.660 0.000 0.000 0.316 220 W C 0.403 176.930 176.519 0.014 0.000 1.164 220 W CA 0.040 57.371 57.345 -0.023 0.000 1.204 220 W CB 1.998 31.478 29.460 0.034 0.000 1.213 220 W HN 0.746 nan 8.180 nan 0.000 0.539 221 A N 2.692 125.735 122.820 0.372 0.000 2.331 221 A HA 0.837 5.157 4.320 0.000 0.000 0.320 221 A C -1.361 176.588 177.584 0.609 0.000 1.138 221 A CA -0.707 51.600 52.037 0.451 0.000 0.790 221 A CB 0.942 20.204 19.000 0.437 0.000 1.206 221 A HN 0.430 nan 8.150 nan 0.000 0.470 222 V N 3.033 123.269 119.914 0.536 0.000 2.531 222 V HA 0.653 4.774 4.120 0.000 0.000 0.301 222 V C -0.194 176.210 176.094 0.517 0.000 1.034 222 V CA -0.543 62.100 62.300 0.572 0.000 0.865 222 V CB 1.309 33.414 31.823 0.471 0.000 0.995 222 V HN 1.114 nan 8.190 nan 0.000 0.424 223 V N 1.212 121.275 119.914 0.249 0.000 2.962 223 V HA 0.928 5.049 4.120 0.000 0.000 0.313 223 V C -0.417 175.320 176.094 -0.596 0.000 1.099 223 V CA -0.612 61.607 62.300 -0.136 0.000 0.971 223 V CB 2.101 33.789 31.823 -0.225 0.000 1.028 223 V HN 0.795 nan 8.190 nan 0.000 0.430 224 S N 1.198 116.235 115.700 -1.105 0.000 2.561 224 S HA 0.599 5.070 4.470 0.000 0.000 0.303 224 S C -0.195 174.028 174.600 -0.629 0.000 1.110 224 S CA -0.102 57.466 58.200 -1.054 0.000 1.034 224 S CB 1.046 63.160 63.200 -1.809 0.000 1.010 224 S HN 1.232 nan 8.310 nan 0.000 0.482 225 E N 1.852 121.846 120.200 -0.343 0.000 2.297 225 E HA -0.110 4.240 4.350 0.000 0.000 0.228 225 E C -2.138 174.324 176.600 -0.230 0.000 1.213 225 E CA 0.605 56.869 56.400 -0.227 0.000 0.712 225 E CB -0.944 28.627 29.700 -0.215 0.000 1.202 225 E HN 0.576 nan 8.360 nan 0.000 0.376 235 T N 2.182 116.775 114.554 0.065 0.000 2.767 235 T HA 0.221 4.571 4.350 0.000 0.000 0.288 235 T C -0.336 174.361 174.700 -0.005 0.000 0.963 235 T CA -0.540 61.486 62.100 -0.124 0.000 1.019 235 T CB 1.301 69.837 68.868 -0.553 0.000 0.923 235 T HN 0.339 nan 8.240 nan 0.000 0.468 236 E N 2.688 122.941 120.200 0.090 0.000 2.290 236 E HA 0.165 4.515 4.350 0.000 0.000 0.277 236 E C -0.648 175.967 176.600 0.025 0.000 1.035 236 E CA -0.717 55.641 56.400 -0.071 0.000 0.873 236 E CB 0.486 30.116 29.700 -0.115 0.000 1.029 236 E HN 0.340 nan 8.360 nan 0.000 0.419 237 L N 5.996 127.248 121.223 0.048 0.000 2.325 237 L HA 0.189 4.529 4.340 0.000 0.000 0.284 237 L C 0.001 176.888 176.870 0.028 0.000 1.089 237 L CA 0.261 55.183 54.840 0.136 0.000 0.836 237 L CB 0.317 42.480 42.059 0.174 0.000 1.184 237 L HN 0.509 nan 8.230 nan 0.000 0.444 238 R N 5.206 125.744 120.500 0.062 0.000 2.679 238 R HA 0.286 4.626 4.340 0.000 0.000 0.269 238 R C -2.172 174.178 176.300 0.083 0.000 1.076 238 R CA -1.573 54.557 56.100 0.051 0.000 1.160 238 R CB -0.250 30.091 30.300 0.068 0.000 1.054 238 R HN 0.483 nan 8.270 nan 0.000 0.507 239 P HA -0.012 nan 4.420 nan 0.000 0.269 239 P C 0.124 177.529 177.300 0.175 0.000 1.209 239 P CA 0.506 63.675 63.100 0.115 0.000 0.776 239 P CB 0.504 32.239 31.700 0.058 0.000 0.876 240 G N 0.734 109.707 108.800 0.289 0.000 2.225 240 G HA2 -0.207 3.753 3.960 0.000 0.000 0.264 240 G HA3 -0.207 3.753 3.960 0.000 0.000 0.264 240 G C 0.068 175.164 174.900 0.327 0.000 1.060 240 G CA -0.245 45.060 45.100 0.342 0.000 0.833 240 G HN 0.535 nan 8.290 nan 0.000 0.498 244 T N 6.199 120.571 114.554 -0.304 0.000 2.809 244 T HA 0.687 5.037 4.350 0.000 0.000 0.284 244 T C -0.537 173.815 174.700 -0.579 0.000 0.992 244 T CA -0.189 61.671 62.100 -0.400 0.000 0.957 244 T CB 0.954 69.701 68.868 -0.202 0.000 0.942 244 T HN 0.440 nan 8.240 nan 0.000 0.439 245 I N 3.207 123.337 120.570 -0.734 0.000 2.382 245 I HA 0.636 4.806 4.170 0.000 0.000 0.286 245 I C 0.651 176.214 176.117 -0.922 0.000 1.002 245 I CA -0.465 60.311 61.300 -0.874 0.000 1.135 245 I CB 1.461 38.888 38.000 -0.954 0.000 1.288 245 I HN 0.774 nan 8.210 nan 0.000 0.448 246 G N 3.357 111.737 108.800 -0.701 0.000 3.058 246 G HA2 0.523 4.483 3.960 0.000 0.000 0.282 246 G HA3 0.523 4.483 3.960 0.000 0.000 0.282 246 G C 0.488 175.239 174.900 -0.249 0.000 1.248 246 G CA 0.168 44.978 45.100 -0.484 0.000 0.822 246 G HN 0.508 nan 8.290 nan 0.000 0.579 247 A N -1.379 121.379 122.820 -0.104 0.000 2.172 247 A HA 0.367 4.687 4.320 0.000 0.000 0.216 247 A C 1.961 179.514 177.584 -0.051 0.000 1.154 247 A CA 2.434 54.452 52.037 -0.031 0.000 0.701 247 A CB -0.666 18.324 19.000 -0.017 0.000 0.789 247 A HN 1.093 nan 8.150 nan 0.000 0.465 248 E N -1.300 118.839 120.200 -0.101 0.000 2.431 248 E HA 0.433 4.783 4.350 0.000 0.000 0.200 248 E C 1.129 177.665 176.600 -0.107 0.000 0.995 248 E CA 1.207 57.555 56.400 -0.087 0.000 0.915 248 E CB -0.433 29.214 29.700 -0.088 0.000 0.930 248 E HN 1.908 nan 8.360 nan 0.000 0.496 249 G N -1.369 107.325 108.800 -0.177 0.000 2.316 249 G HA2 0.487 4.448 3.960 0.000 0.000 0.349 249 G HA3 0.487 4.448 3.960 0.000 0.000 0.349 249 G C -0.406 174.184 174.900 -0.517 0.000 1.274 249 G CA -0.127 44.839 45.100 -0.224 0.000 1.018 249 G HN 1.283 nan 8.290 nan 0.000 0.486 250 A N -0.656 121.739 122.820 -0.708 0.000 2.310 250 A HA 1.045 5.365 4.320 0.000 0.000 0.299 250 A C 0.463 177.785 177.584 -0.438 0.000 1.147 250 A CA 0.926 52.448 52.037 -0.857 0.000 0.818 250 A CB 0.968 19.152 19.000 -1.360 0.000 1.096 250 A HN 2.548 nan 8.150 nan 0.000 0.495 251 A N 2.313 124.905 122.820 -0.381 0.000 2.520 251 A HA 0.682 5.002 4.320 0.000 0.000 0.298 251 A C -0.694 176.785 177.584 -0.175 0.000 1.051 251 A CA -0.582 51.330 52.037 -0.208 0.000 0.690 251 A CB 1.073 19.983 19.000 -0.149 0.000 1.281 251 A HN 0.807 nan 8.150 nan 0.000 0.402 252 E N 0.237 120.389 120.200 -0.081 0.000 2.222 252 E HA 0.723 5.074 4.350 0.000 0.000 0.267 252 E C -0.432 176.175 176.600 0.012 0.000 0.963 252 E CA -0.779 55.604 56.400 -0.029 0.000 0.837 252 E CB 2.239 31.958 29.700 0.032 0.000 1.183 252 E HN 0.571 nan 8.360 nan 0.000 0.403 253 R N 0.978 121.511 120.500 0.056 0.000 2.663 253 R HA 0.151 4.491 4.340 0.000 0.000 0.267 253 R C -1.475 174.921 176.300 0.160 0.000 1.038 253 R CA -0.678 55.467 56.100 0.075 0.000 0.886 253 R CB 1.306 31.628 30.300 0.036 0.000 1.249 253 R HN 0.427 nan 8.270 nan 0.000 0.463 254 D N 1.948 122.440 120.400 0.153 0.000 2.443 254 D HA 0.093 4.733 4.640 0.000 0.000 0.239 254 D C -0.992 175.541 176.300 0.387 0.000 1.136 254 D CA 0.908 55.035 54.000 0.211 0.000 0.879 254 D CB 0.544 41.425 40.800 0.136 0.000 1.195 254 D HN 0.246 nan 8.370 nan 0.000 0.443 255 F N 1.178 121.241 119.950 0.189 0.000 2.612 255 F HA 0.480 5.007 4.527 0.000 0.000 0.332 255 F C -1.064 174.774 175.800 0.062 0.000 1.167 255 F CA -0.930 57.174 58.000 0.173 0.000 0.970 255 F CB 1.237 40.303 39.000 0.111 0.000 1.234 255 F HN 0.258 nan 8.300 nan 0.000 0.453 256 A N 6.675 129.242 122.820 -0.422 0.000 3.159 256 A HA 0.607 4.927 4.320 0.000 0.000 0.330 256 A C -2.238 175.028 177.584 -0.529 0.000 1.032 256 A CA -1.201 50.629 52.037 -0.345 0.000 0.841 256 A CB -0.824 18.116 19.000 -0.101 0.000 1.093 256 A HN 0.613 nan 8.150 nan 0.000 0.478 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.630 63.100 -0.784 0.000 0.800 257 P CB 0.000 31.096 31.700 -1.006 0.000 0.726