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 3ag3_1_O DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.485 177.584 -0.164 0.000 1.274 2 A CA 0.000 51.901 52.037 -0.226 0.000 0.836 2 A CB 0.000 18.855 19.000 -0.242 0.000 0.831 3 Y N -1.162 119.126 120.300 -0.021 0.000 2.598 3 Y HA 0.858 5.408 4.550 0.000 0.000 0.340 3 Y C -2.838 173.049 175.900 -0.022 0.000 1.038 3 Y CA -3.372 54.713 58.100 -0.025 0.000 1.100 3 Y CB -0.172 38.280 38.460 -0.014 0.000 1.281 3 Y HN 0.418 nan 8.280 nan 0.000 0.488 4 P HA 0.133 nan 4.420 nan 0.000 0.266 4 P C -0.409 176.955 177.300 0.106 0.000 1.195 4 P CA 0.479 63.629 63.100 0.084 0.000 0.768 4 P CB 0.252 31.997 31.700 0.075 0.000 0.838 5 M N -1.437 118.181 119.600 0.028 0.000 2.682 5 M HA -0.288 4.192 4.480 0.000 0.000 0.196 5 M C 0.251 176.570 176.300 0.031 0.000 0.542 5 M CA 0.829 56.146 55.300 0.029 0.000 0.593 5 M CB -1.756 30.878 32.600 0.055 0.000 2.183 5 M HN 0.503 nan 8.290 nan 0.000 0.663 6 Q N 1.083 120.836 119.800 -0.078 0.000 2.337 6 Q HA 0.235 4.575 4.340 0.000 0.000 0.270 6 Q C 0.808 176.744 176.000 -0.106 0.000 1.002 6 Q CA 0.024 55.726 55.803 -0.169 0.000 0.888 6 Q CB 0.746 29.093 28.738 -0.650 0.000 1.222 6 Q HN 0.598 nan 8.270 nan 0.000 0.400 7 L N 2.525 123.728 121.223 -0.035 0.000 2.357 7 L HA 0.316 4.656 4.340 0.000 0.000 0.211 7 L C 1.075 177.890 176.870 -0.092 0.000 1.075 7 L CA 0.470 55.288 54.840 -0.037 0.000 0.830 7 L CB 0.103 42.178 42.059 0.027 0.000 0.996 7 L HN 0.743 nan 8.230 nan 0.000 0.467 8 G N -1.107 107.642 108.800 -0.085 0.000 3.212 8 G HA2 0.427 4.387 3.960 0.000 0.000 0.188 8 G HA3 0.427 4.387 3.960 0.000 0.000 0.188 8 G C -0.926 173.844 174.900 -0.216 0.000 1.254 8 G CA -0.622 44.379 45.100 -0.164 0.000 0.957 8 G HN -0.181 nan 8.290 nan 0.000 0.596 9 F N 0.767 120.675 119.950 -0.069 0.000 2.450 9 F HA 0.251 4.778 4.527 -0.000 0.000 0.339 9 F C 1.379 177.159 175.800 -0.034 0.000 1.146 9 F CA -0.114 57.837 58.000 -0.082 0.000 1.267 9 F CB 0.718 39.664 39.000 -0.089 0.000 1.178 9 F HN 0.222 nan 8.300 nan 0.000 0.585 10 Q N 1.099 121.018 119.800 0.198 0.000 2.395 10 Q HA 0.005 4.345 4.340 0.000 0.000 0.271 10 Q C -0.787 175.318 176.000 0.174 0.000 1.026 10 Q CA -0.446 55.450 55.803 0.155 0.000 0.900 10 Q CB 0.297 29.106 28.738 0.119 0.000 1.266 10 Q HN 0.437 nan 8.270 nan 0.000 0.430 11 D N 0.832 121.348 120.400 0.194 0.000 2.506 11 D HA 0.093 4.733 4.640 0.000 0.000 0.234 11 D C -0.518 175.819 176.300 0.061 0.000 1.143 11 D CA 0.329 54.405 54.000 0.127 0.000 0.871 11 D CB 0.484 41.362 40.800 0.130 0.000 1.190 11 D HN 0.561 nan 8.370 nan 0.000 0.459 12 A N 2.024 124.845 122.820 0.002 0.000 2.450 12 A HA 0.288 4.608 4.320 0.000 0.000 0.255 12 A C 1.097 178.638 177.584 -0.071 0.000 1.096 12 A CA -0.168 51.833 52.037 -0.059 0.000 0.778 12 A CB 0.317 19.260 19.000 -0.095 0.000 1.031 12 A HN 0.553 nan 8.150 nan 0.000 0.494 13 T N 1.103 115.571 114.554 -0.143 0.000 3.037 13 T HA 0.132 4.482 4.350 0.000 0.000 0.251 13 T C 0.837 175.404 174.700 -0.221 0.000 1.079 13 T CA 0.930 62.877 62.100 -0.254 0.000 1.067 13 T CB -0.136 68.386 68.868 -0.577 0.000 0.948 13 T HN 0.898 nan 8.240 nan 0.000 0.496 14 S N 0.609 116.209 115.700 -0.168 0.000 2.600 14 S HA 0.507 4.977 4.470 0.000 0.000 0.300 14 S C -2.536 172.010 174.600 -0.090 0.000 1.087 14 S CA -1.556 56.567 58.200 -0.128 0.000 0.965 14 S CB 2.185 65.309 63.200 -0.127 0.000 1.089 14 S HN -0.234 nan 8.310 nan 0.000 0.496 15 P HA -0.076 nan 4.420 nan 0.000 0.216 15 P C 1.313 178.585 177.300 -0.046 0.000 1.150 15 P CA 0.814 63.889 63.100 -0.040 0.000 0.843 15 P CB 0.006 31.690 31.700 -0.028 0.000 0.787 16 I N -1.617 118.915 120.570 -0.062 0.000 2.252 16 I HA -0.193 3.977 4.170 0.000 0.000 0.245 16 I C 2.188 178.246 176.117 -0.098 0.000 1.102 16 I CA 1.609 62.867 61.300 -0.070 0.000 1.385 16 I CB -1.240 36.715 38.000 -0.074 0.000 1.064 16 I HN 0.049 nan 8.210 nan 0.000 0.414 17 M N 0.958 120.485 119.600 -0.122 0.000 2.108 17 M HA -0.245 4.235 4.480 0.000 0.000 0.261 17 M C 2.166 178.358 176.300 -0.180 0.000 1.066 17 M CA 1.797 56.996 55.300 -0.168 0.000 1.107 17 M CB -0.566 31.932 32.600 -0.170 0.000 1.356 17 M HN 0.213 nan 8.290 nan 0.000 0.406 18 E N -0.628 119.491 120.200 -0.135 0.000 2.110 18 E HA -0.213 4.137 4.350 0.000 0.000 0.193 18 E C 1.735 178.238 176.600 -0.161 0.000 0.988 18 E CA 1.184 57.484 56.400 -0.167 0.000 0.804 18 E CB -0.007 29.655 29.700 -0.063 0.000 0.745 18 E HN 0.528 nan 8.360 nan 0.000 0.458 19 E N 0.483 120.659 120.200 -0.040 0.000 2.106 19 E HA -0.163 4.187 4.350 0.000 0.000 0.192 19 E C 2.301 178.922 176.600 0.034 0.000 0.984 19 E CA 0.643 57.071 56.400 0.048 0.000 0.806 19 E CB -0.129 29.582 29.700 0.019 0.000 0.750 19 E HN 0.401 nan 8.360 nan 0.000 0.458 20 L N 0.518 121.706 121.223 -0.058 0.000 2.083 20 L HA -0.173 4.167 4.340 0.000 0.000 0.209 20 L C 2.591 179.421 176.870 -0.066 0.000 1.083 20 L CA 0.726 55.540 54.840 -0.044 0.000 0.752 20 L CB -0.494 41.436 42.059 -0.216 0.000 0.899 20 L HN 0.114 nan 8.230 nan 0.000 0.433 21 L N -1.003 120.089 121.223 -0.217 0.000 2.012 21 L HA -0.262 4.078 4.340 0.000 0.000 0.210 21 L C 2.794 179.648 176.870 -0.025 0.000 1.073 21 L CA 1.237 55.983 54.840 -0.157 0.000 0.748 21 L CB -0.942 40.949 42.059 -0.279 0.000 0.891 21 L HN 0.378 nan 8.230 nan 0.000 0.431 22 H N -1.291 117.845 119.070 0.110 0.000 2.423 22 H HA -0.154 4.402 4.556 0.000 0.000 0.297 22 H C 2.033 177.457 175.328 0.160 0.000 1.075 22 H CA 1.395 57.514 56.048 0.117 0.000 1.342 22 H CB -0.408 29.405 29.762 0.085 0.000 1.395 22 H HN 0.338 nan 8.280 nan 0.000 0.530 23 F N 1.243 121.287 119.950 0.156 0.000 2.146 23 F HA -0.198 4.329 4.527 0.000 0.000 0.298 23 F C 2.887 178.807 175.800 0.200 0.000 1.096 23 F CA 1.485 59.571 58.000 0.143 0.000 1.275 23 F CB -0.215 38.833 39.000 0.080 0.000 1.008 23 F HN 0.190 nan 8.300 nan 0.000 0.480 24 H N -0.027 118.997 119.070 -0.076 0.000 2.321 24 H HA -0.171 4.385 4.556 0.000 0.000 0.300 24 H C 1.589 176.870 175.328 -0.079 0.000 1.087 24 H CA 1.968 57.949 56.048 -0.111 0.000 1.319 24 H CB -0.318 29.563 29.762 0.197 0.000 1.379 24 H HN 0.241 nan 8.280 nan 0.000 0.501 25 D N -0.391 119.988 120.400 -0.036 0.000 2.133 25 D HA -0.182 4.458 4.640 0.000 0.000 0.195 25 D C 2.165 178.403 176.300 -0.103 0.000 0.997 25 D CA 1.626 55.588 54.000 -0.063 0.000 0.840 25 D CB -0.580 40.290 40.800 0.118 0.000 0.947 25 D HN 0.599 nan 8.370 nan 0.000 0.452 26 H N 0.127 119.108 119.070 -0.149 0.000 2.299 26 H HA -0.052 4.504 4.556 0.000 0.000 0.302 26 H C 1.813 176.999 175.328 -0.238 0.000 1.078 26 H CA 2.506 58.476 56.048 -0.130 0.000 1.323 26 H CB -0.335 29.384 29.762 -0.071 0.000 1.381 26 H HN -0.054 nan 8.280 nan 0.000 0.498 27 T N 1.324 115.603 114.554 -0.457 0.000 2.746 27 T HA -0.147 4.203 4.350 0.000 0.000 0.267 27 T C 2.012 176.435 174.700 -0.461 0.000 1.039 27 T CA 1.269 63.058 62.100 -0.518 0.000 1.142 27 T CB -0.464 68.053 68.868 -0.584 0.000 0.866 27 T HN 0.212 nan 8.240 nan 0.000 0.444 28 L N 0.922 121.804 121.223 -0.568 0.000 2.083 28 L HA 0.062 4.402 4.340 0.000 0.000 0.209 28 L C 2.337 178.934 176.870 -0.455 0.000 1.083 28 L CA 1.636 56.090 54.840 -0.643 0.000 0.752 28 L CB -0.735 40.828 42.059 -0.827 0.000 0.899 28 L HN 0.258 nan 8.230 nan 0.000 0.433 29 M N -1.111 118.342 119.600 -0.245 0.000 2.080 29 M HA -0.275 4.205 4.480 0.000 0.000 0.260 29 M C 2.209 178.470 176.300 -0.065 0.000 1.068 29 M CA 2.152 57.427 55.300 -0.042 0.000 1.109 29 M CB -0.193 32.372 32.600 -0.059 0.000 1.342 29 M HN 0.331 nan 8.290 nan 0.000 0.405 30 I N -0.762 119.695 120.570 -0.188 0.000 2.226 30 I HA -0.271 3.899 4.170 0.000 0.000 0.245 30 I C 2.244 178.297 176.117 -0.106 0.000 1.100 30 I CA 0.956 62.165 61.300 -0.151 0.000 1.374 30 I CB -0.476 37.388 38.000 -0.227 0.000 1.057 30 I HN 0.146 nan 8.210 nan 0.000 0.413 31 V N 0.864 120.674 119.914 -0.174 0.000 2.255 31 V HA -0.324 3.796 4.120 0.000 0.000 0.247 31 V C 2.279 178.346 176.094 -0.045 0.000 1.051 31 V CA 2.176 64.382 62.300 -0.157 0.000 1.018 31 V CB -0.696 30.955 31.823 -0.286 0.000 0.641 31 V HN 0.302 nan 8.190 nan 0.000 0.445 32 F N -1.289 118.615 119.950 -0.077 0.000 2.171 32 F HA -0.196 4.331 4.527 0.000 0.000 0.300 32 F C 2.275 178.047 175.800 -0.047 0.000 1.090 32 F CA 0.702 58.669 58.000 -0.056 0.000 1.293 32 F CB -0.177 38.787 39.000 -0.059 0.000 1.013 32 F HN 0.150 nan 8.300 nan 0.000 0.486 33 L N 0.200 121.517 121.223 0.157 0.000 2.056 33 L HA -0.184 4.156 4.340 0.000 0.000 0.207 33 L C 2.174 179.075 176.870 0.052 0.000 1.078 33 L CA 1.694 56.578 54.840 0.072 0.000 0.749 33 L CB -1.022 41.057 42.059 0.033 0.000 0.901 33 L HN 0.127 nan 8.230 nan 0.000 0.433 34 I N -0.852 119.738 120.570 0.034 0.000 2.252 34 I HA -0.274 3.896 4.170 0.000 0.000 0.245 34 I C 2.575 178.710 176.117 0.031 0.000 1.102 34 I CA 1.271 62.584 61.300 0.021 0.000 1.385 34 I CB -0.305 37.692 38.000 -0.004 0.000 1.064 34 I HN 0.309 nan 8.210 nan 0.000 0.414 35 S N 0.554 116.280 115.700 0.044 0.000 2.368 35 S HA -0.206 4.264 4.470 0.000 0.000 0.225 35 S C 2.142 176.779 174.600 0.062 0.000 1.030 35 S CA 1.458 59.688 58.200 0.050 0.000 0.999 35 S CB -0.859 62.380 63.200 0.065 0.000 0.844 35 S HN 0.555 nan 8.310 nan 0.000 0.459 36 S N 1.800 117.545 115.700 0.076 0.000 2.428 36 S HA 0.069 4.539 4.470 0.000 0.000 0.230 36 S C 1.816 176.471 174.600 0.091 0.000 1.014 36 S CA 0.741 58.980 58.200 0.065 0.000 0.957 36 S CB -0.708 62.511 63.200 0.032 0.000 0.784 36 S HN 0.432 nan 8.310 nan 0.000 0.499 37 L N 1.801 123.073 121.223 0.082 0.000 2.056 37 L HA 0.104 4.444 4.340 0.000 0.000 0.207 37 L C 2.424 179.361 176.870 0.111 0.000 1.078 37 L CA 1.390 56.302 54.840 0.120 0.000 0.749 37 L CB -0.610 41.497 42.059 0.080 0.000 0.901 37 L HN 0.207 nan 8.230 nan 0.000 0.433 38 V N -0.403 119.541 119.914 0.050 0.000 2.358 38 V HA -0.247 3.873 4.120 0.000 0.000 0.246 38 V C 2.481 178.586 176.094 0.019 0.000 1.047 38 V CA 1.627 63.935 62.300 0.013 0.000 1.035 38 V CB -0.648 31.166 31.823 -0.015 0.000 0.658 38 V HN 0.498 nan 8.190 nan 0.000 0.452 39 L N -0.500 120.750 121.223 0.045 0.000 2.046 39 L HA -0.190 4.150 4.340 0.000 0.000 0.208 39 L C 2.290 179.196 176.870 0.060 0.000 1.077 39 L CA 2.120 56.985 54.840 0.041 0.000 0.747 39 L CB -0.958 41.133 42.059 0.052 0.000 0.896 39 L HN 0.475 nan 8.230 nan 0.000 0.432 40 Y N -0.029 120.266 120.300 -0.009 0.000 2.145 40 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 40 Y C 2.337 178.234 175.900 -0.004 0.000 1.145 40 Y CA 1.925 60.022 58.100 -0.006 0.000 1.148 40 Y CB -0.399 38.059 38.460 -0.004 0.000 0.981 40 Y HN 0.224 nan 8.280 nan 0.000 0.507 41 I N -0.388 120.087 120.570 -0.158 0.000 2.315 41 I HA -0.309 3.861 4.170 0.000 0.000 0.248 41 I C 2.350 178.338 176.117 -0.216 0.000 1.117 41 I CA 1.265 62.414 61.300 -0.250 0.000 1.404 41 I CB -0.380 37.577 38.000 -0.073 0.000 1.071 41 I HN 0.217 nan 8.210 nan 0.000 0.419 42 I N 0.668 121.158 120.570 -0.133 0.000 2.118 42 I HA -0.365 3.805 4.170 0.000 0.000 0.241 42 I C 2.786 178.822 176.117 -0.134 0.000 1.070 42 I CA 2.036 63.272 61.300 -0.106 0.000 1.327 42 I CB -0.420 37.542 38.000 -0.063 0.000 1.034 42 I HN 0.336 nan 8.210 nan 0.000 0.405 43 S N 0.971 116.576 115.700 -0.159 0.000 2.399 43 S HA -0.206 4.264 4.470 0.000 0.000 0.231 43 S C 1.971 176.444 174.600 -0.212 0.000 1.022 43 S CA 1.107 59.221 58.200 -0.144 0.000 0.983 43 S CB -0.823 62.325 63.200 -0.086 0.000 0.803 43 S HN 0.401 nan 8.310 nan 0.000 0.480 44 L N 0.907 121.901 121.223 -0.381 0.000 2.093 44 L HA 0.097 4.437 4.340 0.000 0.000 0.208 44 L C 2.359 179.131 176.870 -0.163 0.000 1.085 44 L CA 1.689 56.325 54.840 -0.339 0.000 0.755 44 L CB -0.630 41.105 42.059 -0.540 0.000 0.904 44 L HN 0.221 nan 8.230 nan 0.000 0.435 45 M N -1.150 118.368 119.600 -0.136 0.000 2.319 45 M HA -0.064 4.416 4.480 0.000 0.000 0.265 45 M C 1.942 178.208 176.300 -0.056 0.000 1.068 45 M CA 1.339 56.594 55.300 -0.074 0.000 1.118 45 M CB -0.820 31.742 32.600 -0.064 0.000 1.395 45 M HN 0.287 nan 8.290 nan 0.000 0.435 46 L N -0.142 121.041 121.223 -0.067 0.000 2.607 46 L HA 0.061 4.401 4.340 0.000 0.000 0.228 46 L C 0.881 177.730 176.870 -0.036 0.000 1.123 46 L CA 0.290 55.104 54.840 -0.044 0.000 0.890 46 L CB -0.259 41.773 42.059 -0.044 0.000 1.103 46 L HN 0.292 nan 8.230 nan 0.000 0.468 47 T N -4.334 110.195 114.554 -0.041 0.000 3.355 47 T HA 0.195 4.545 4.350 0.000 0.000 0.276 47 T C 0.174 174.864 174.700 -0.016 0.000 1.003 47 T CA -0.324 61.761 62.100 -0.026 0.000 0.943 47 T CB 0.320 69.171 68.868 -0.029 0.000 1.158 47 T HN -0.017 nan 8.240 nan 0.000 0.513 48 T N 0.333 114.880 114.554 -0.012 0.000 2.933 48 T HA 0.392 4.742 4.350 0.000 0.000 0.305 48 T C 0.308 175.008 174.700 0.001 0.000 1.092 48 T CA -0.746 61.352 62.100 -0.003 0.000 1.008 48 T CB 1.459 70.328 68.868 0.001 0.000 1.102 48 T HN -0.075 nan 8.240 nan 0.000 0.469 49 K N 2.895 123.297 120.400 0.004 0.000 2.459 49 K HA 0.223 4.543 4.320 0.000 0.000 0.193 49 K C 0.747 177.353 176.600 0.010 0.000 1.030 49 K CA 0.093 56.383 56.287 0.006 0.000 1.026 49 K CB -0.163 32.339 32.500 0.004 0.000 0.809 49 K HN 0.574 nan 8.250 nan 0.000 0.504 50 L N 1.922 123.152 121.223 0.012 0.000 2.461 50 L HA 0.018 4.358 4.340 0.000 0.000 0.272 50 L C 0.748 177.636 176.870 0.030 0.000 1.197 50 L CA 0.263 55.114 54.840 0.017 0.000 0.836 50 L CB 0.382 42.452 42.059 0.018 0.000 1.105 50 L HN 0.104 nan 8.230 nan 0.000 0.477 51 T N -1.336 113.241 114.554 0.039 0.000 2.906 51 T HA 0.438 4.788 4.350 0.000 0.000 0.295 51 T C -0.936 173.835 174.700 0.120 0.000 1.061 51 T CA -0.768 61.371 62.100 0.065 0.000 1.000 51 T CB 1.768 70.664 68.868 0.047 0.000 1.103 51 T HN 0.738 nan 8.240 nan 0.000 0.486 52 H N 0.856 119.929 119.070 0.005 0.000 3.277 52 H HA 0.414 4.970 4.556 0.000 0.000 0.329 52 H C 0.082 175.414 175.328 0.008 0.000 1.034 52 H CA -0.645 55.407 56.048 0.007 0.000 1.530 52 H CB 1.243 31.010 29.762 0.009 0.000 1.837 52 H HN 0.905 nan 8.280 nan 0.000 0.493 53 T N 0.607 115.275 114.554 0.190 0.000 3.043 53 T HA 0.135 4.485 4.350 0.000 0.000 0.272 53 T C 0.770 175.492 174.700 0.036 0.000 0.990 53 T CA 0.134 62.264 62.100 0.051 0.000 0.897 53 T CB 0.134 69.029 68.868 0.045 0.000 1.111 53 T HN 0.408 nan 8.240 nan 0.000 0.529 54 S N 1.591 117.356 115.700 0.109 0.000 2.634 54 S HA 0.366 4.836 4.470 0.000 0.000 0.261 54 S C 0.237 174.830 174.600 -0.012 0.000 1.271 54 S CA -0.520 57.724 58.200 0.074 0.000 0.985 54 S CB -0.006 63.276 63.200 0.135 0.000 0.968 54 S HN 0.253 nan 8.310 nan 0.000 0.568 55 T N 2.358 116.914 114.554 0.003 0.000 2.871 55 T HA 0.146 4.496 4.350 0.000 0.000 0.296 55 T C 0.024 174.700 174.700 -0.040 0.000 0.998 55 T CA 0.610 62.697 62.100 -0.020 0.000 1.162 55 T CB -0.495 68.373 68.868 0.000 0.000 0.947 55 T HN 0.462 nan 8.240 nan 0.000 0.536 56 M N 2.993 122.544 119.600 -0.083 0.000 2.300 56 M HA 0.264 4.744 4.480 0.000 0.000 0.348 56 M C 0.161 176.438 176.300 -0.039 0.000 1.151 56 M CA -0.854 54.392 55.300 -0.089 0.000 1.046 56 M CB 1.347 33.854 32.600 -0.155 0.000 1.647 56 M HN 0.525 nan 8.290 nan 0.000 0.451 57 D N 1.840 122.226 120.400 -0.025 0.000 2.383 57 D HA 0.308 4.948 4.640 0.000 0.000 0.252 57 D C 0.350 176.613 176.300 -0.061 0.000 1.166 57 D CA 0.089 54.070 54.000 -0.031 0.000 0.879 57 D CB 1.191 41.977 40.800 -0.025 0.000 1.164 57 D HN 0.665 nan 8.370 nan 0.000 0.462 58 A N 3.595 126.373 122.820 -0.069 0.000 2.252 58 A HA 0.052 4.372 4.320 0.000 0.000 0.213 58 A C 0.999 178.476 177.584 -0.178 0.000 1.188 58 A CA -0.072 51.895 52.037 -0.117 0.000 0.863 58 A CB -0.033 18.938 19.000 -0.049 0.000 0.893 58 A HN 0.518 nan 8.150 nan 0.000 0.495 59 Q N 1.056 120.782 119.800 -0.124 0.000 2.566 59 Q HA 0.410 4.750 4.340 0.000 0.000 0.221 59 Q C -0.146 175.772 176.000 -0.136 0.000 1.195 59 Q CA 0.683 56.414 55.803 -0.121 0.000 0.967 59 Q CB -0.095 28.600 28.738 -0.071 0.000 1.337 59 Q HN 0.638 nan 8.270 nan 0.000 0.553 60 E N 0.605 120.686 120.200 -0.198 0.000 1.672 60 E HA -0.086 4.264 4.350 0.000 0.000 0.245 60 E C 0.606 177.047 176.600 -0.266 0.000 1.061 60 E CA 0.378 56.675 56.400 -0.173 0.000 1.591 60 E CB -0.841 28.784 29.700 -0.126 0.000 4.040 60 E HN 0.112 nan 8.360 nan 0.000 0.889 61 V N 1.892 121.574 119.914 -0.387 0.000 2.407 61 V HA -0.186 3.934 4.120 0.000 0.000 0.248 61 V C 1.735 177.189 176.094 -1.067 0.000 1.055 61 V CA 2.597 64.502 62.300 -0.658 0.000 1.049 61 V CB -0.274 31.102 31.823 -0.746 0.000 0.662 61 V HN 0.339 nan 8.190 nan 0.000 0.455 62 E N -0.734 118.913 120.200 -0.920 0.000 2.268 62 E HA -0.172 4.178 4.350 0.000 0.000 0.195 62 E C 2.108 178.507 176.600 -0.335 0.000 0.995 62 E CA 1.599 57.540 56.400 -0.765 0.000 0.836 62 E CB -0.250 29.261 29.700 -0.315 0.000 0.763 62 E HN 0.613 nan 8.360 nan 0.000 0.491 63 T N 1.564 115.973 114.554 -0.240 0.000 2.821 63 T HA -0.097 4.253 4.350 0.000 0.000 0.267 63 T C 2.025 176.685 174.700 -0.068 0.000 1.046 63 T CA 0.746 62.782 62.100 -0.108 0.000 1.139 63 T CB -0.119 68.696 68.868 -0.088 0.000 0.871 63 T HN 0.118 nan 8.240 nan 0.000 0.454 64 I N 0.546 121.049 120.570 -0.111 0.000 2.226 64 I HA -0.146 4.024 4.170 0.000 0.000 0.245 64 I C 2.264 178.474 176.117 0.155 0.000 1.100 64 I CA 1.290 62.593 61.300 0.006 0.000 1.374 64 I CB -0.282 37.716 38.000 -0.004 0.000 1.057 64 I HN 0.519 nan 8.210 nan 0.000 0.413 65 W N -0.050 121.256 121.300 0.010 0.000 3.180 65 W HA 0.186 4.846 4.660 0.000 0.000 0.254 65 W C 1.514 178.039 176.519 0.010 0.000 1.318 65 W CA 0.082 57.433 57.345 0.010 0.000 1.608 65 W CB -1.399 28.067 29.460 0.009 0.000 1.124 65 W HN -0.225 nan 8.180 nan 0.000 0.694 66 T N 0.755 115.467 114.554 0.263 0.000 3.071 66 T HA 0.091 4.441 4.350 0.000 0.000 0.239 66 T C 1.817 176.579 174.700 0.103 0.000 0.997 66 T CA 0.816 63.014 62.100 0.164 0.000 1.134 66 T CB 0.092 69.038 68.868 0.130 0.000 0.928 66 T HN -0.084 nan 8.240 nan 0.000 0.453 67 I N 1.532 122.149 120.570 0.079 0.000 2.252 67 I HA -0.035 4.135 4.170 0.000 0.000 0.245 67 I C 2.165 178.321 176.117 0.065 0.000 1.102 67 I CA 1.091 62.426 61.300 0.058 0.000 1.385 67 I CB -0.890 37.133 38.000 0.039 0.000 1.064 67 I HN 0.225 nan 8.210 nan 0.000 0.414 68 L N 1.058 122.329 121.223 0.081 0.000 2.027 68 L HA -0.058 4.282 4.340 0.000 0.000 0.206 68 L C -0.218 176.693 176.870 0.069 0.000 1.074 68 L CA 2.232 57.117 54.840 0.074 0.000 0.745 68 L CB -2.152 39.960 42.059 0.088 0.000 0.898 68 L HN 0.083 nan 8.230 nan 0.000 0.433 69 P HA -0.188 nan 4.420 nan 0.000 0.216 69 P C 1.584 178.917 177.300 0.054 0.000 1.153 69 P CA 1.948 65.084 63.100 0.059 0.000 0.858 69 P CB -0.069 31.669 31.700 0.063 0.000 0.789 70 A N -0.579 122.276 122.820 0.058 0.000 1.892 70 A HA -0.227 4.093 4.320 0.000 0.000 0.218 70 A C 2.229 179.844 177.584 0.051 0.000 1.188 70 A CA 1.773 53.841 52.037 0.052 0.000 0.631 70 A CB -1.726 17.304 19.000 0.050 0.000 0.822 70 A HN 0.119 nan 8.150 nan 0.000 0.447 71 I N -0.443 120.157 120.570 0.051 0.000 2.208 71 I HA -0.279 3.891 4.170 0.000 0.000 0.245 71 I C 2.313 178.465 176.117 0.057 0.000 1.097 71 I CA 1.393 62.723 61.300 0.051 0.000 1.363 71 I CB -0.362 37.666 38.000 0.047 0.000 1.051 71 I HN 0.338 nan 8.210 nan 0.000 0.413 72 I N 0.479 121.079 120.570 0.051 0.000 2.179 72 I HA -0.317 3.853 4.170 0.000 0.000 0.242 72 I C 2.470 178.623 176.117 0.060 0.000 1.088 72 I CA 1.516 62.844 61.300 0.046 0.000 1.357 72 I CB -0.374 37.642 38.000 0.026 0.000 1.051 72 I HN 0.178 nan 8.210 nan 0.000 0.409 73 L N 0.362 121.620 121.223 0.058 0.000 2.042 73 L HA -0.248 4.092 4.340 0.000 0.000 0.210 73 L C 2.537 179.461 176.870 0.090 0.000 1.076 73 L CA 1.565 56.448 54.840 0.070 0.000 0.749 73 L CB -0.541 41.553 42.059 0.059 0.000 0.893 73 L HN 0.248 nan 8.230 nan 0.000 0.432 74 I N -0.766 119.851 120.570 0.079 0.000 2.286 74 I HA -0.276 3.894 4.170 0.000 0.000 0.248 74 I C 2.090 178.272 176.117 0.107 0.000 1.115 74 I CA 0.804 62.151 61.300 0.079 0.000 1.392 74 I CB -0.139 37.897 38.000 0.060 0.000 1.065 74 I HN 0.219 nan 8.210 nan 0.000 0.418 75 L N 0.059 121.357 121.223 0.124 0.000 2.376 75 L HA -0.048 4.292 4.340 0.000 0.000 0.219 75 L C 2.152 179.215 176.870 0.323 0.000 1.133 75 L CA 1.583 56.533 54.840 0.184 0.000 0.816 75 L CB -0.718 41.446 42.059 0.176 0.000 0.933 75 L HN 0.233 nan 8.230 nan 0.000 0.449 76 I N -1.216 119.520 120.570 0.276 0.000 2.385 76 I HA -0.099 4.071 4.170 0.000 0.000 0.244 76 I C 2.540 178.868 176.117 0.351 0.000 1.089 76 I CA 0.811 62.340 61.300 0.381 0.000 1.410 76 I CB -0.409 37.736 38.000 0.242 0.000 1.117 76 I HN 0.109 nan 8.210 nan 0.000 0.429 77 A N 1.212 124.153 122.820 0.201 0.000 1.917 77 A HA -0.207 4.113 4.320 0.000 0.000 0.219 77 A C 2.178 179.809 177.584 0.079 0.000 1.182 77 A CA 1.559 53.671 52.037 0.126 0.000 0.633 77 A CB -0.760 18.295 19.000 0.091 0.000 0.819 77 A HN 0.269 nan 8.150 nan 0.000 0.448 78 L N 0.249 121.522 121.223 0.083 0.000 1.956 78 L HA -0.143 4.197 4.340 0.000 0.000 0.216 78 L C -0.136 176.734 176.870 0.000 0.000 1.073 78 L CA 2.725 57.589 54.840 0.040 0.000 0.762 78 L CB -1.908 40.175 42.059 0.040 0.000 0.889 78 L HN 0.285 nan 8.230 nan 0.000 0.433 79 P HA -0.112 nan 4.420 nan 0.000 0.219 79 P C 1.951 179.064 177.300 -0.311 0.000 1.150 79 P CA 1.482 64.540 63.100 -0.070 0.000 0.814 79 P CB 0.062 31.780 31.700 0.030 0.000 0.787 80 S N -0.189 115.255 115.700 -0.427 0.000 2.348 80 S HA -0.089 4.381 4.470 0.000 0.000 0.221 80 S C 1.968 176.355 174.600 -0.355 0.000 1.033 80 S CA 1.041 58.765 58.200 -0.793 0.000 1.010 80 S CB -0.924 62.060 63.200 -0.360 0.000 0.891 80 S HN 0.026 nan 8.310 nan 0.000 0.442 81 L N 1.068 122.214 121.223 -0.128 0.000 2.240 81 L HA 0.106 4.446 4.340 0.000 0.000 0.211 81 L C 2.797 179.721 176.870 0.089 0.000 1.106 81 L CA 0.852 55.702 54.840 0.016 0.000 0.793 81 L CB -0.508 41.623 42.059 0.121 0.000 0.927 81 L HN 0.331 nan 8.230 nan 0.000 0.446 82 R N 1.230 121.731 120.500 0.002 0.000 2.091 82 R HA -0.185 4.155 4.340 0.000 0.000 0.238 82 R C 2.235 178.530 176.300 -0.008 0.000 1.136 82 R CA 1.682 57.792 56.100 0.017 0.000 0.959 82 R CB -0.264 30.021 30.300 -0.025 0.000 0.856 82 R HN 0.309 nan 8.270 nan 0.000 0.437 83 I N 0.869 121.374 120.570 -0.109 0.000 2.252 83 I HA -0.279 3.891 4.170 0.000 0.000 0.245 83 I C 2.400 178.445 176.117 -0.120 0.000 1.102 83 I CA 0.628 61.852 61.300 -0.127 0.000 1.385 83 I CB -0.287 37.588 38.000 -0.208 0.000 1.064 83 I HN 0.238 nan 8.210 nan 0.000 0.414 84 L N 0.307 121.436 121.223 -0.157 0.000 2.013 84 L HA -0.273 4.067 4.340 0.000 0.000 0.212 84 L C 2.358 179.064 176.870 -0.274 0.000 1.073 84 L CA 2.137 56.838 54.840 -0.232 0.000 0.753 84 L CB -0.773 41.105 42.059 -0.301 0.000 0.890 84 L HN 0.151 nan 8.230 nan 0.000 0.432 85 Y N -1.693 118.565 120.300 -0.070 0.000 2.286 85 Y HA -0.157 4.393 4.550 0.000 0.000 0.293 85 Y C 2.587 178.458 175.900 -0.048 0.000 1.124 85 Y CA 1.470 59.539 58.100 -0.052 0.000 1.178 85 Y CB -0.250 38.182 38.460 -0.047 0.000 1.010 85 Y HN 0.139 nan 8.280 nan 0.000 0.536 86 M N -0.448 119.199 119.600 0.079 0.000 2.088 86 M HA -0.384 4.096 4.480 0.000 0.000 0.256 86 M C 2.150 178.443 176.300 -0.013 0.000 1.071 86 M CA 2.058 57.371 55.300 0.021 0.000 1.097 86 M CB -0.287 32.310 32.600 -0.004 0.000 1.315 86 M HN 0.345 nan 8.290 nan 0.000 0.406 87 M N -0.932 118.639 119.600 -0.050 0.000 2.144 87 M HA -0.263 4.217 4.480 0.000 0.000 0.260 87 M C 1.493 177.756 176.300 -0.062 0.000 1.067 87 M CA 1.856 57.116 55.300 -0.066 0.000 1.095 87 M CB -0.712 31.832 32.600 -0.094 0.000 1.365 87 M HN 0.259 nan 8.290 nan 0.000 0.406 88 D N 0.292 120.648 120.400 -0.072 0.000 2.317 88 D HA -0.023 4.617 4.640 0.000 0.000 0.211 88 D C 0.076 176.369 176.300 -0.011 0.000 0.966 88 D CA 0.313 54.278 54.000 -0.058 0.000 0.876 88 D CB 0.226 40.970 40.800 -0.093 0.000 0.927 88 D HN 0.282 nan 8.370 nan 0.000 0.519 89 E N 0.192 120.396 120.200 0.008 0.000 2.452 89 E HA 0.027 4.377 4.350 0.000 0.000 0.261 89 E C 0.176 176.776 176.600 0.001 0.000 0.987 89 E CA -0.171 56.239 56.400 0.017 0.000 0.926 89 E CB 0.831 30.541 29.700 0.017 0.000 0.934 89 E HN 0.268 nan 8.360 nan 0.000 0.452 90 I N 4.129 124.701 120.570 0.003 0.000 2.943 90 I HA -0.213 3.957 4.170 0.000 0.000 0.296 90 I C 1.311 177.424 176.117 -0.007 0.000 1.220 90 I CA 0.506 61.804 61.300 -0.003 0.000 1.409 90 I CB -0.064 37.936 38.000 -0.000 0.000 1.374 90 I HN 0.555 nan 8.210 nan 0.000 0.545 91 N N 5.418 124.110 118.700 -0.013 0.000 2.454 91 N HA -0.011 4.729 4.740 0.000 0.000 0.177 91 N C -0.075 175.428 175.510 -0.013 0.000 1.049 91 N CA 0.125 53.166 53.050 -0.016 0.000 0.887 91 N CB 0.079 38.552 38.487 -0.024 0.000 1.095 91 N HN 0.595 nan 8.380 nan 0.000 0.446 92 N N 2.207 120.900 118.700 -0.012 0.000 2.586 92 N HA -0.089 4.651 4.740 0.000 0.000 0.282 92 N C -2.500 173.003 175.510 -0.011 0.000 1.171 92 N CA 0.428 53.473 53.050 -0.009 0.000 0.733 92 N CB -0.547 37.938 38.487 -0.002 0.000 0.910 92 N HN 0.364 nan 8.380 nan 0.000 0.548 93 P HA 0.125 nan 4.420 nan 0.000 0.272 93 P C 0.341 177.636 177.300 -0.008 0.000 1.223 93 P CA -0.212 62.874 63.100 -0.023 0.000 0.784 93 P CB 0.683 32.360 31.700 -0.039 0.000 0.923 94 S N 0.118 115.817 115.700 -0.001 0.000 2.556 94 S HA 0.256 4.726 4.470 0.000 0.000 0.216 94 S C 0.457 175.083 174.600 0.043 0.000 0.970 94 S CA -0.157 58.062 58.200 0.033 0.000 0.912 94 S CB -0.236 62.993 63.200 0.049 0.000 0.790 94 S HN 0.425 nan 8.310 nan 0.000 0.504 95 L N 0.911 122.133 121.223 -0.003 0.000 2.513 95 L HA 0.593 4.933 4.340 0.000 0.000 0.261 95 L C -1.566 175.269 176.870 -0.058 0.000 0.945 95 L CA 0.028 54.865 54.840 -0.005 0.000 0.848 95 L CB 2.004 44.055 42.059 -0.014 0.000 1.334 95 L HN -0.090 nan 8.230 nan 0.000 0.407 96 T N 3.709 118.217 114.554 -0.076 0.000 2.807 96 T HA 0.778 5.128 4.350 0.000 0.000 0.279 96 T C -0.987 173.624 174.700 -0.149 0.000 0.993 96 T CA -0.405 61.627 62.100 -0.113 0.000 0.970 96 T CB 1.596 70.400 68.868 -0.107 0.000 0.950 96 T HN 0.404 nan 8.240 nan 0.000 0.441 97 V N 3.646 123.422 119.914 -0.230 0.000 2.680 97 V HA 0.523 4.643 4.120 0.000 0.000 0.309 97 V C -0.195 175.713 176.094 -0.310 0.000 1.052 97 V CA -1.048 61.030 62.300 -0.370 0.000 0.908 97 V CB 2.136 33.613 31.823 -0.576 0.000 1.001 97 V HN 0.718 nan 8.190 nan 0.000 0.431 98 K N 1.245 121.486 120.400 -0.265 0.000 2.156 98 K HA 0.726 5.046 4.320 0.000 0.000 0.250 98 K C -0.516 175.921 176.600 -0.273 0.000 0.955 98 K CA -0.450 55.687 56.287 -0.250 0.000 0.855 98 K CB 1.983 34.379 32.500 -0.172 0.000 1.101 98 K HN 0.737 nan 8.250 nan 0.000 0.434 99 T N 1.883 116.210 114.554 -0.379 0.000 2.876 99 T HA 0.532 4.882 4.350 0.000 0.000 0.289 99 T C -1.251 173.273 174.700 -0.293 0.000 1.014 99 T CA -0.854 60.963 62.100 -0.471 0.000 0.986 99 T CB 0.665 69.075 68.868 -0.764 0.000 1.021 99 T HN 0.282 nan 8.240 nan 0.000 0.458 100 M N 3.527 122.972 119.600 -0.258 0.000 2.243 100 M HA 0.429 4.909 4.480 0.000 0.000 0.324 100 M C 0.716 176.733 176.300 -0.473 0.000 1.031 100 M CA -0.725 54.385 55.300 -0.317 0.000 0.949 100 M CB 0.993 33.385 32.600 -0.347 0.000 1.615 100 M HN 0.805 nan 8.290 nan 0.000 0.430 101 G N 3.015 111.447 108.800 -0.614 0.000 2.467 101 G HA2 0.494 4.454 3.960 0.000 0.000 0.257 101 G HA3 0.494 4.454 3.960 0.000 0.000 0.257 101 G C -0.525 173.438 174.900 -1.561 0.000 1.227 101 G CA -0.133 44.135 45.100 -1.388 0.000 0.835 101 G HN 0.758 nan 8.290 nan 0.000 0.556 102 H N 0.065 118.240 119.070 -1.492 0.000 2.985 102 H HA 0.258 4.814 4.556 0.000 0.000 0.360 102 H C -0.672 174.058 175.328 -0.998 0.000 1.221 102 H CA -0.594 54.809 56.048 -1.075 0.000 1.121 102 H CB 1.846 30.722 29.762 -1.477 0.000 1.854 102 H HN 0.446 nan 8.280 nan 0.000 0.551 103 Q N 1.283 120.714 119.800 -0.616 0.000 2.337 103 Q HA 0.125 4.465 4.340 0.000 0.000 0.255 103 Q C -0.682 175.003 176.000 -0.525 0.000 0.997 103 Q CA 0.025 55.105 55.803 -1.206 0.000 0.925 103 Q CB 1.152 28.806 28.738 -1.806 0.000 1.212 103 Q HN 0.356 nan 8.270 nan 0.000 0.436 104 W N 5.576 127.013 121.300 0.229 0.000 2.492 104 W HA 0.255 4.915 4.660 0.000 0.000 0.287 104 W C -0.956 175.618 176.519 0.091 0.000 1.008 104 W CA -0.622 56.774 57.345 0.086 0.000 1.557 104 W CB 0.442 30.013 29.460 0.185 0.000 1.419 104 W HN 0.618 nan 8.180 nan 0.000 0.408 105 Y N -0.703 119.436 120.300 -0.269 0.000 2.774 105 Y HA 0.602 5.152 4.550 -0.000 0.000 0.346 105 Y C -1.872 173.737 175.900 -0.483 0.000 1.222 105 Y CA -2.418 55.457 58.100 -0.376 0.000 1.088 105 Y CB 0.526 38.459 38.460 -0.878 0.000 1.354 105 Y HN 0.033 nan 8.280 nan 0.000 0.455 106 W N 1.731 123.001 121.300 -0.050 0.000 2.627 106 W HA 0.762 5.422 4.660 0.000 0.000 0.339 106 W C -0.474 175.962 176.519 -0.139 0.000 1.058 106 W CA -0.523 56.708 57.345 -0.190 0.000 1.223 106 W CB 2.315 31.707 29.460 -0.112 0.000 1.389 106 W HN 0.728 nan 8.180 nan 0.000 0.541 107 S N 0.869 116.519 115.700 -0.083 0.000 2.600 107 S HA 0.759 5.229 4.470 0.000 0.000 0.300 107 S C -1.518 172.720 174.600 -0.604 0.000 1.087 107 S CA -0.758 57.369 58.200 -0.123 0.000 0.965 107 S CB 1.478 64.752 63.200 0.122 0.000 1.089 107 S HN 0.379 nan 8.310 nan 0.000 0.496 108 Y N -0.173 119.982 120.300 -0.241 0.000 2.536 108 Y HA 0.602 5.152 4.550 0.000 0.000 0.347 108 Y C -0.099 175.680 175.900 -0.202 0.000 1.000 108 Y CA -0.832 57.082 58.100 -0.310 0.000 1.051 108 Y CB 2.176 40.351 38.460 -0.474 0.000 1.259 108 Y HN 0.735 nan 8.280 nan 0.000 0.468 109 E N 1.734 121.957 120.200 0.038 0.000 2.263 109 E HA 0.322 4.672 4.350 0.000 0.000 0.268 109 E C -1.978 174.706 176.600 0.141 0.000 0.884 109 E CA -0.792 55.682 56.400 0.125 0.000 0.766 109 E CB 2.023 31.740 29.700 0.029 0.000 1.196 109 E HN 0.557 nan 8.360 nan 0.000 0.416 110 Y N 1.352 121.728 120.300 0.126 0.000 2.575 110 Y HA 0.215 4.765 4.550 -0.000 0.000 0.326 110 Y C 0.763 176.712 175.900 0.082 0.000 0.979 110 Y CA -0.677 57.514 58.100 0.151 0.000 1.286 110 Y CB 1.444 40.080 38.460 0.293 0.000 1.093 110 Y HN 0.532 nan 8.280 nan 0.000 0.501 111 T N -3.461 111.165 114.554 0.120 0.000 3.252 111 T HA 0.087 4.437 4.350 0.000 0.000 0.286 111 T C 0.569 175.245 174.700 -0.040 0.000 1.013 111 T CA -0.329 61.803 62.100 0.053 0.000 0.914 111 T CB 0.053 68.943 68.868 0.037 0.000 1.131 111 T HN 0.330 nan 8.240 nan 0.000 0.529 112 D N 0.949 121.261 120.400 -0.147 0.000 2.178 112 D HA 0.027 4.667 4.640 0.000 0.000 0.202 112 D C 0.606 176.618 176.300 -0.480 0.000 0.974 112 D CA 1.440 55.189 54.000 -0.419 0.000 0.841 112 D CB 0.166 40.498 40.800 -0.780 0.000 0.953 112 D HN 0.608 nan 8.370 nan 0.000 0.478 113 Y N -0.608 119.745 120.300 0.088 0.000 3.280 113 Y HA 0.250 4.800 4.550 -0.000 0.000 0.195 113 Y C 1.070 176.997 175.900 0.045 0.000 0.916 113 Y CA -0.588 57.547 58.100 0.059 0.000 1.655 113 Y CB 0.013 38.506 38.460 0.056 0.000 1.472 113 Y HN -0.338 nan 8.280 nan 0.000 0.384 114 E N 1.345 121.696 120.200 0.252 0.000 2.312 114 E HA 0.136 4.486 4.350 0.000 0.000 0.259 114 E C -0.921 175.741 176.600 0.103 0.000 1.122 114 E CA -0.068 56.410 56.400 0.130 0.000 0.922 114 E CB 0.543 30.294 29.700 0.084 0.000 1.109 114 E HN 0.137 nan 8.360 nan 0.000 0.442 115 D N 1.385 121.829 120.400 0.074 0.000 2.767 115 D HA 0.157 4.797 4.640 0.000 0.000 0.241 115 D C -0.714 175.641 176.300 0.092 0.000 1.187 115 D CA -0.404 53.643 54.000 0.078 0.000 0.999 115 D CB -0.403 40.432 40.800 0.058 0.000 1.042 115 D HN 0.023 nan 8.370 nan 0.000 0.510 116 L N 1.847 123.146 121.223 0.126 0.000 2.290 116 L HA 0.485 4.825 4.340 0.000 0.000 0.284 116 L C -0.191 176.832 176.870 0.255 0.000 1.078 116 L CA -0.118 54.806 54.840 0.140 0.000 0.815 116 L CB 0.772 42.865 42.059 0.058 0.000 1.162 116 L HN 0.146 nan 8.230 nan 0.000 0.435 117 S N 3.930 119.789 115.700 0.265 0.000 2.570 117 S HA 0.914 5.384 4.470 0.000 0.000 0.270 117 S C -0.833 173.999 174.600 0.386 0.000 1.149 117 S CA -0.694 57.664 58.200 0.265 0.000 0.837 117 S CB 1.526 64.819 63.200 0.155 0.000 1.124 117 S HN 0.794 nan 8.310 nan 0.000 0.465 118 F N -1.488 118.650 119.950 0.314 0.000 2.773 118 F HA 0.761 5.288 4.527 -0.000 0.000 0.314 118 F C -1.684 174.321 175.800 0.341 0.000 1.160 118 F CA -1.061 57.111 58.000 0.288 0.000 0.920 118 F CB 0.266 39.447 39.000 0.301 0.000 1.323 118 F HN 0.415 nan 8.300 nan 0.000 0.457 119 D N 0.617 121.343 120.400 0.545 0.000 2.229 119 D HA 0.469 5.109 4.640 0.000 0.000 0.249 119 D C -1.098 175.579 176.300 0.628 0.000 1.027 119 D CA -0.298 53.976 54.000 0.457 0.000 0.923 119 D CB 1.953 42.929 40.800 0.292 0.000 1.174 119 D HN 0.597 nan 8.370 nan 0.000 0.443 120 S N 1.389 117.412 115.700 0.538 0.000 2.774 120 S HA 0.413 4.883 4.470 0.000 0.000 0.297 120 S C -1.575 173.259 174.600 0.390 0.000 1.143 120 S CA -0.612 57.947 58.200 0.599 0.000 1.090 120 S CB -0.176 63.528 63.200 0.839 0.000 1.019 120 S HN 0.251 nan 8.310 nan 0.000 0.482 121 Y N 2.991 123.499 120.300 0.345 0.000 2.387 121 Y HA 0.436 4.986 4.550 0.000 0.000 0.336 121 Y C 0.710 176.769 175.900 0.265 0.000 1.067 121 Y CA -1.001 57.274 58.100 0.291 0.000 1.114 121 Y CB 1.438 39.992 38.460 0.157 0.000 1.208 121 Y HN 0.595 nan 8.280 nan 0.000 0.458 122 M N 3.928 123.788 119.600 0.433 0.000 2.240 122 M HA 0.006 4.486 4.480 0.000 0.000 0.346 122 M C -0.798 175.654 176.300 0.253 0.000 1.236 122 M CA 0.214 55.712 55.300 0.329 0.000 0.986 122 M CB 0.191 32.982 32.600 0.318 0.000 1.786 122 M HN 0.431 nan 8.290 nan 0.000 0.457 123 I N 7.940 128.626 120.570 0.194 0.000 2.436 123 I HA 0.205 4.375 4.170 0.000 0.000 0.289 123 I C -1.964 174.206 176.117 0.088 0.000 1.083 123 I CA -2.182 59.194 61.300 0.127 0.000 1.372 123 I CB -0.255 37.810 38.000 0.109 0.000 1.408 123 I HN 0.484 nan 8.210 nan 0.000 0.516 124 P HA 0.072 nan 4.420 nan 0.000 0.268 124 P C 1.063 178.363 177.300 0.001 0.000 1.208 124 P CA 0.077 63.180 63.100 0.004 0.000 0.777 124 P CB 0.534 32.223 31.700 -0.019 0.000 0.875 125 T N 0.223 114.765 114.554 -0.020 0.000 2.788 125 T HA -0.140 4.210 4.350 0.000 0.000 0.268 125 T C 1.676 176.371 174.700 -0.009 0.000 1.044 125 T CA 2.074 64.167 62.100 -0.011 0.000 1.139 125 T CB -0.657 68.197 68.868 -0.025 0.000 0.867 125 T HN 0.604 nan 8.240 nan 0.000 0.454 126 S N 1.066 116.756 115.700 -0.017 0.000 2.515 126 S HA 0.016 4.486 4.470 0.000 0.000 0.231 126 S C 1.446 176.043 174.600 -0.006 0.000 0.987 126 S CA 0.627 58.819 58.200 -0.014 0.000 0.936 126 S CB -0.199 62.989 63.200 -0.021 0.000 0.766 126 S HN 0.592 nan 8.310 nan 0.000 0.528 127 E N 0.200 120.401 120.200 0.001 0.000 2.526 127 E HA 0.334 4.684 4.350 0.000 0.000 0.208 127 E C -0.429 176.181 176.600 0.016 0.000 0.997 127 E CA -0.334 56.071 56.400 0.007 0.000 0.961 127 E CB 0.319 30.024 29.700 0.009 0.000 1.030 127 E HN 0.463 nan 8.360 nan 0.000 0.483 128 L N 2.519 123.752 121.223 0.018 0.000 2.540 128 L HA 0.017 4.357 4.340 0.000 0.000 0.276 128 L C 0.413 177.294 176.870 0.018 0.000 1.212 128 L CA 0.403 55.258 54.840 0.024 0.000 0.893 128 L CB 0.219 42.290 42.059 0.020 0.000 1.138 128 L HN -0.092 nan 8.230 nan 0.000 0.491 129 K N 4.353 124.766 120.400 0.022 0.000 2.355 129 K HA 0.175 4.495 4.320 0.000 0.000 0.270 129 K C -2.210 174.397 176.600 0.012 0.000 1.003 129 K CA -1.504 54.792 56.287 0.016 0.000 0.957 129 K CB 0.058 32.569 32.500 0.019 0.000 0.939 129 K HN 0.290 nan 8.250 nan 0.000 0.482 130 P HA -0.086 nan 4.420 nan 0.000 0.262 130 P C 0.538 177.840 177.300 0.004 0.000 1.182 130 P CA 0.968 64.071 63.100 0.005 0.000 0.761 130 P CB 0.519 32.221 31.700 0.003 0.000 0.795 131 G N 1.463 110.264 108.800 0.001 0.000 2.199 131 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 131 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 131 G C 0.235 175.134 174.900 -0.003 0.000 0.982 131 G CA -0.207 44.892 45.100 -0.002 0.000 0.632 131 G HN 0.545 nan 8.290 nan 0.000 0.529 132 E N -0.455 119.748 120.200 0.005 0.000 2.342 132 E HA 0.593 4.942 4.350 0.000 0.000 0.257 132 E C 0.246 176.841 176.600 -0.009 0.000 1.150 132 E CA -0.537 55.869 56.400 0.009 0.000 0.926 132 E CB 0.740 30.457 29.700 0.029 0.000 1.074 132 E HN 0.283 nan 8.360 nan 0.000 0.449 133 L N 1.716 122.925 121.223 -0.024 0.000 2.282 133 L HA 0.369 4.709 4.340 0.000 0.000 0.288 133 L C 0.482 177.335 176.870 -0.028 0.000 1.033 133 L CA -0.470 54.329 54.840 -0.068 0.000 0.807 133 L CB 1.086 43.028 42.059 -0.195 0.000 1.209 133 L HN 0.313 nan 8.230 nan 0.000 0.423 134 R N 3.484 123.974 120.500 -0.015 0.000 2.537 134 R HA 0.200 4.540 4.340 0.000 0.000 0.280 134 R C 0.645 176.969 176.300 0.040 0.000 1.058 134 R CA 0.081 56.192 56.100 0.018 0.000 1.057 134 R CB 0.268 30.578 30.300 0.016 0.000 0.973 134 R HN 0.738 nan 8.270 nan 0.000 0.438 135 L N 2.576 123.853 121.223 0.090 0.000 5.051 135 L HA -0.343 3.997 4.340 0.000 0.000 0.432 135 L C 0.636 177.593 176.870 0.145 0.000 1.055 135 L CA 0.592 55.529 54.840 0.161 0.000 1.095 135 L CB -1.424 40.749 42.059 0.190 0.000 1.957 135 L HN 0.742 nan 8.230 nan 0.000 0.727 136 L N -1.158 120.123 121.223 0.098 0.000 2.577 136 L HA 0.236 4.576 4.340 0.000 0.000 0.225 136 L C 1.326 178.364 176.870 0.279 0.000 1.053 136 L CA 0.032 54.943 54.840 0.117 0.000 0.866 136 L CB 0.285 42.245 42.059 -0.166 0.000 1.132 136 L HN 0.145 nan 8.230 nan 0.000 0.486 137 E N 1.407 121.743 120.200 0.227 0.000 2.374 137 E HA 0.320 4.670 4.350 0.000 0.000 0.260 137 E C -0.378 176.368 176.600 0.243 0.000 1.101 137 E CA -0.030 56.533 56.400 0.271 0.000 0.907 137 E CB 2.014 31.822 29.700 0.179 0.000 1.014 137 E HN -0.044 nan 8.360 nan 0.000 0.427 138 V N -1.616 118.433 119.914 0.226 0.000 3.074 138 V HA 0.269 4.389 4.120 0.000 0.000 0.314 138 V C 0.609 176.827 176.094 0.206 0.000 1.117 138 V CA -0.794 61.654 62.300 0.247 0.000 1.014 138 V CB 1.827 33.824 31.823 0.290 0.000 1.057 138 V HN 0.586 nan 8.190 nan 0.000 0.438 139 D N 0.978 121.521 120.400 0.239 0.000 2.123 139 D HA -0.057 4.583 4.640 0.000 0.000 0.200 139 D C 0.291 176.683 176.300 0.154 0.000 0.976 139 D CA 1.063 55.172 54.000 0.180 0.000 0.831 139 D CB -0.392 40.520 40.800 0.187 0.000 0.974 139 D HN 0.555 nan 8.370 nan 0.000 0.469 140 N N 0.787 119.618 118.700 0.219 0.000 2.483 140 N HA 0.269 5.009 4.740 0.000 0.000 0.267 140 N C -0.540 175.087 175.510 0.195 0.000 0.998 140 N CA -0.432 52.697 53.050 0.132 0.000 0.918 140 N CB 1.910 40.465 38.487 0.113 0.000 1.215 140 N HN 0.107 nan 8.380 nan 0.000 0.500 141 R N 0.154 120.677 120.500 0.038 0.000 2.577 141 R HA 0.416 4.756 4.340 0.000 0.000 0.269 141 R C 0.003 176.303 176.300 -0.001 0.000 1.084 141 R CA -0.702 55.401 56.100 0.005 0.000 1.163 141 R CB 1.007 31.247 30.300 -0.100 0.000 1.100 141 R HN 0.154 nan 8.270 nan 0.000 0.547 142 V N 3.226 123.094 119.914 -0.076 0.000 2.370 142 V HA 0.065 4.185 4.120 0.000 0.000 0.257 142 V C 0.176 176.225 176.094 -0.074 0.000 1.064 142 V CA -0.300 61.960 62.300 -0.067 0.000 0.975 142 V CB 0.686 32.351 31.823 -0.264 0.000 1.067 142 V HN 0.415 nan 8.190 nan 0.000 0.485 143 V N 7.507 127.290 119.914 -0.218 0.000 2.530 143 V HA 0.432 4.552 4.120 0.000 0.000 0.282 143 V C 0.108 176.210 176.094 0.013 0.000 1.048 143 V CA -0.029 62.019 62.300 -0.419 0.000 0.997 143 V CB 1.062 31.998 31.823 -1.478 0.000 0.987 143 V HN 0.640 nan 8.190 nan 0.000 0.477 144 L N 6.181 127.417 121.223 0.021 0.000 2.466 144 L HA 0.505 4.845 4.340 0.000 0.000 0.258 144 L C -2.717 174.034 176.870 -0.199 0.000 0.973 144 L CA -1.843 52.921 54.840 -0.126 0.000 0.826 144 L CB 3.328 45.337 42.059 -0.083 0.000 1.372 144 L HN 0.382 nan 8.230 nan 0.000 0.409 145 P HA 0.126 nan 4.420 nan 0.000 0.276 145 P C -0.716 176.524 177.300 -0.101 0.000 1.243 145 P CA -0.382 62.600 63.100 -0.197 0.000 0.768 145 P CB 0.845 32.377 31.700 -0.279 0.000 0.856 146 M N 0.810 120.396 119.600 -0.024 0.000 2.198 146 M HA 0.225 4.705 4.480 0.000 0.000 0.315 146 M C 0.303 176.591 176.300 -0.020 0.000 1.134 146 M CA 0.282 55.570 55.300 -0.020 0.000 1.171 146 M CB -0.074 32.532 32.600 0.010 0.000 1.413 146 M HN 0.375 nan 8.290 nan 0.000 0.467 147 E N -0.614 119.569 120.200 -0.028 0.000 2.722 147 E HA -0.187 4.163 4.350 0.000 0.000 0.265 147 E C -1.034 175.553 176.600 -0.022 0.000 1.081 147 E CA 0.894 57.282 56.400 -0.020 0.000 0.781 147 E CB -1.352 28.348 29.700 -0.000 0.000 1.372 147 E HN 0.672 nan 8.360 nan 0.000 0.423 148 M N -0.387 119.190 119.600 -0.040 0.000 2.572 148 M HA 0.292 4.772 4.480 0.000 0.000 0.299 148 M C 0.012 176.282 176.300 -0.051 0.000 1.205 148 M CA -0.668 54.609 55.300 -0.039 0.000 0.876 148 M CB 2.195 34.763 32.600 -0.053 0.000 1.728 148 M HN -0.234 nan 8.290 nan 0.000 0.458 149 T N 3.127 117.657 114.554 -0.040 0.000 2.749 149 T HA 0.568 4.918 4.350 0.000 0.000 0.295 149 T C -0.258 174.409 174.700 -0.054 0.000 0.936 149 T CA -0.061 62.013 62.100 -0.044 0.000 1.060 149 T CB -0.079 68.770 68.868 -0.032 0.000 0.904 149 T HN 0.353 nan 8.240 nan 0.000 0.500 150 I N 3.091 123.621 120.570 -0.068 0.000 2.433 150 I HA 0.434 4.604 4.170 0.000 0.000 0.292 150 I C 0.406 176.473 176.117 -0.085 0.000 1.001 150 I CA -0.910 60.340 61.300 -0.085 0.000 1.119 150 I CB 1.806 39.743 38.000 -0.104 0.000 1.289 150 I HN 0.330 nan 8.210 nan 0.000 0.438 151 R N 6.875 127.319 120.500 -0.093 0.000 2.221 151 R HA 0.469 4.809 4.340 0.000 0.000 0.327 151 R C -1.069 175.142 176.300 -0.149 0.000 1.033 151 R CA -0.574 55.464 56.100 -0.103 0.000 0.887 151 R CB 0.735 30.981 30.300 -0.090 0.000 1.057 151 R HN 0.489 nan 8.270 nan 0.000 0.455 152 M N 5.856 125.352 119.600 -0.172 0.000 2.238 152 M HA 0.364 4.844 4.480 0.000 0.000 0.350 152 M C -0.647 175.499 176.300 -0.257 0.000 1.138 152 M CA -0.701 54.431 55.300 -0.280 0.000 1.040 152 M CB 1.445 33.813 32.600 -0.387 0.000 1.639 152 M HN 0.533 nan 8.290 nan 0.000 0.451 153 L N 2.971 124.029 121.223 -0.275 0.000 2.346 153 L HA 0.775 5.115 4.340 0.000 0.000 0.276 153 L C -0.752 175.957 176.870 -0.268 0.000 1.006 153 L CA -0.917 53.793 54.840 -0.215 0.000 0.817 153 L CB 2.169 44.129 42.059 -0.165 0.000 1.272 153 L HN 0.331 nan 8.230 nan 0.000 0.421 154 V N 1.737 121.529 119.914 -0.204 0.000 2.638 154 V HA 0.664 4.784 4.120 0.000 0.000 0.306 154 V C -0.322 175.712 176.094 -0.100 0.000 1.052 154 V CA -0.241 61.942 62.300 -0.196 0.000 0.885 154 V CB 1.889 33.630 31.823 -0.135 0.000 0.999 154 V HN 0.867 nan 8.190 nan 0.000 0.424 155 S N 2.511 118.157 115.700 -0.090 0.000 2.880 155 S HA 0.852 5.322 4.470 0.000 0.000 0.308 155 S C -1.101 173.439 174.600 -0.100 0.000 1.195 155 S CA -0.060 58.094 58.200 -0.076 0.000 0.866 155 S CB 2.092 65.232 63.200 -0.101 0.000 1.254 155 S HN 0.978 nan 8.310 nan 0.000 0.571 156 S N -0.384 115.233 115.700 -0.137 0.000 2.541 156 S HA 0.502 4.972 4.470 0.000 0.000 0.271 156 S C -0.964 173.491 174.600 -0.241 0.000 1.133 156 S CA -0.412 57.657 58.200 -0.217 0.000 0.876 156 S CB 1.729 64.885 63.200 -0.072 0.000 1.105 156 S HN 0.678 nan 8.310 nan 0.000 0.470 157 E N 1.354 121.328 120.200 -0.376 0.000 2.465 157 E HA 0.148 4.498 4.350 0.000 0.000 0.195 157 E C -0.404 176.098 176.600 -0.163 0.000 1.028 157 E CA 0.246 56.506 56.400 -0.232 0.000 0.899 157 E CB 0.407 29.993 29.700 -0.191 0.000 1.032 157 E HN 0.755 nan 8.360 nan 0.000 0.468 158 D N -1.394 118.908 120.400 -0.164 0.000 2.582 158 D HA 0.002 4.642 4.640 0.000 0.000 0.126 158 D C 0.638 176.857 176.300 -0.136 0.000 1.413 158 D CA -0.111 53.810 54.000 -0.130 0.000 1.518 158 D CB 0.011 40.724 40.800 -0.145 0.000 1.965 158 D HN -0.048 nan 8.370 nan 0.000 0.196 159 V N -0.740 119.064 119.914 -0.184 0.000 3.406 159 V HA 0.574 4.694 4.120 0.000 0.000 0.305 159 V C 0.312 176.206 176.094 -0.334 0.000 1.136 159 V CA -1.260 60.887 62.300 -0.256 0.000 1.011 159 V CB 0.558 32.201 31.823 -0.299 0.000 1.221 159 V HN 0.318 nan 8.190 nan 0.000 0.454 160 L N 1.696 122.730 121.223 -0.314 0.000 2.439 160 L HA 0.454 4.794 4.340 0.000 0.000 0.269 160 L C 0.352 176.919 176.870 -0.506 0.000 1.179 160 L CA 0.056 54.739 54.840 -0.261 0.000 0.828 160 L CB -0.016 41.947 42.059 -0.160 0.000 1.106 160 L HN 0.772 nan 8.230 nan 0.000 0.467 161 H N 0.518 119.568 119.070 -0.033 0.000 3.048 161 H HA 0.518 5.074 4.556 0.000 0.000 0.296 161 H C -1.116 174.344 175.328 0.219 0.000 1.508 161 H CA -0.724 55.351 56.048 0.044 0.000 1.250 161 H CB 2.194 31.845 29.762 -0.186 0.000 1.896 161 H HN 0.460 nan 8.280 nan 0.000 0.604 162 S N -0.173 115.862 115.700 0.559 0.000 2.543 162 S HA 0.240 4.710 4.470 0.000 0.000 0.271 162 S C -2.131 172.792 174.600 0.539 0.000 1.148 162 S CA -0.664 57.826 58.200 0.485 0.000 0.914 162 S CB 0.924 64.289 63.200 0.274 0.000 1.096 162 S HN 0.496 nan 8.310 nan 0.000 0.471 163 W N 5.164 126.537 121.300 0.123 0.000 2.291 163 W HA 0.718 5.378 4.660 0.000 0.000 0.312 163 W C -0.426 176.006 176.519 -0.145 0.000 1.061 163 W CA -0.103 57.085 57.345 -0.261 0.000 1.296 163 W CB 0.899 30.071 29.460 -0.480 0.000 1.223 163 W HN 0.840 nan 8.180 nan 0.000 0.421 164 A N 4.442 127.017 122.820 -0.408 0.000 2.414 164 A HA 0.833 5.153 4.320 0.000 0.000 0.306 164 A C -1.848 175.448 177.584 -0.481 0.000 1.054 164 A CA -0.735 51.129 52.037 -0.290 0.000 0.724 164 A CB 1.829 20.765 19.000 -0.107 0.000 1.267 164 A HN 0.405 nan 8.150 nan 0.000 0.418 165 V N 3.968 123.677 119.914 -0.341 0.000 2.501 165 V HA 0.249 4.369 4.120 0.000 0.000 0.277 165 V C -2.095 173.920 176.094 -0.131 0.000 1.004 165 V CA -0.812 61.323 62.300 -0.275 0.000 0.862 165 V CB 1.537 33.150 31.823 -0.350 0.000 1.035 165 V HN 0.751 nan 8.190 nan 0.000 0.448 166 P HA -0.167 nan 4.420 nan 0.000 0.216 166 P C 1.808 179.094 177.300 -0.023 0.000 1.153 166 P CA 1.927 65.016 63.100 -0.017 0.000 0.858 166 P CB 0.252 31.968 31.700 0.028 0.000 0.789 167 S N -1.398 114.300 115.700 -0.003 0.000 2.481 167 S HA -0.029 4.441 4.470 0.000 0.000 0.231 167 S C 1.634 176.165 174.600 -0.114 0.000 0.996 167 S CA 0.782 58.973 58.200 -0.016 0.000 0.942 167 S CB -1.280 61.967 63.200 0.077 0.000 0.768 167 S HN 0.104 nan 8.310 nan 0.000 0.520 168 L N 0.825 121.965 121.223 -0.137 0.000 2.592 168 L HA 0.354 4.694 4.340 0.000 0.000 0.227 168 L C 1.636 178.435 176.870 -0.118 0.000 1.127 168 L CA 0.299 55.045 54.840 -0.156 0.000 0.884 168 L CB -0.482 41.481 42.059 -0.160 0.000 1.065 168 L HN 0.564 nan 8.230 nan 0.000 0.457 169 G N 1.002 109.735 108.800 -0.112 0.000 2.149 169 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 169 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 169 G C -0.117 174.741 174.900 -0.070 0.000 1.018 169 G CA -0.192 44.841 45.100 -0.111 0.000 0.728 169 G HN 0.218 nan 8.290 nan 0.000 0.508 170 L N -0.498 120.691 121.223 -0.057 0.000 2.346 170 L HA 0.824 5.164 4.340 0.000 0.000 0.276 170 L C 0.143 177.011 176.870 -0.004 0.000 1.006 170 L CA -0.937 53.896 54.840 -0.011 0.000 0.817 170 L CB 2.332 44.410 42.059 0.032 0.000 1.272 170 L HN 0.174 nan 8.230 nan 0.000 0.421 171 K N 1.754 122.177 120.400 0.039 0.000 2.616 171 K HA 0.478 4.798 4.320 0.000 0.000 0.255 171 K C -1.687 174.968 176.600 0.092 0.000 0.995 171 K CA -0.290 56.035 56.287 0.063 0.000 0.860 171 K CB 2.027 34.552 32.500 0.041 0.000 1.264 171 K HN 0.565 nan 8.250 nan 0.000 0.451 172 T N 3.094 117.737 114.554 0.149 0.000 2.937 172 T HA 0.234 4.584 4.350 0.000 0.000 0.297 172 T C -1.215 173.579 174.700 0.156 0.000 0.991 172 T CA -0.747 61.426 62.100 0.122 0.000 0.990 172 T CB 1.183 70.114 68.868 0.105 0.000 0.991 172 T HN 0.486 nan 8.240 nan 0.000 0.440 173 D N 2.280 122.750 120.400 0.116 0.000 2.368 173 D HA 0.475 5.115 4.640 0.000 0.000 0.240 173 D C -0.014 176.366 176.300 0.134 0.000 1.169 173 D CA -0.150 53.932 54.000 0.137 0.000 0.906 173 D CB 0.737 41.585 40.800 0.080 0.000 1.187 173 D HN 0.641 nan 8.370 nan 0.000 0.435 174 A N 1.814 124.737 122.820 0.172 0.000 2.323 174 A HA 0.576 4.896 4.320 0.000 0.000 0.305 174 A C -0.476 177.145 177.584 0.061 0.000 1.275 174 A CA -0.564 51.562 52.037 0.148 0.000 0.804 174 A CB 0.063 19.249 19.000 0.309 0.000 1.152 174 A HN 0.455 nan 8.150 nan 0.000 0.487 175 I N 4.419 124.994 120.570 0.008 0.000 2.465 175 I HA 0.396 4.566 4.170 0.000 0.000 0.291 175 I C -2.249 173.841 176.117 -0.045 0.000 1.014 175 I CA -2.393 58.892 61.300 -0.024 0.000 1.093 175 I CB 2.945 40.933 38.000 -0.019 0.000 1.267 175 I HN 0.419 nan 8.210 nan 0.000 0.431 176 P HA 0.132 nan 4.420 nan 0.000 0.271 176 P C 0.669 177.935 177.300 -0.056 0.000 1.216 176 P CA 0.386 63.444 63.100 -0.070 0.000 0.776 176 P CB 1.011 32.666 31.700 -0.077 0.000 0.881 177 G N 1.601 110.368 108.800 -0.055 0.000 2.176 177 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 177 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 177 G C 0.183 175.058 174.900 -0.042 0.000 0.979 177 G CA 0.032 45.105 45.100 -0.045 0.000 0.641 177 G HN 0.814 nan 8.290 nan 0.000 0.530 178 R N -0.700 119.773 120.500 -0.045 0.000 2.673 178 R HA 0.670 5.010 4.340 0.000 0.000 0.281 178 R C -1.616 174.655 176.300 -0.048 0.000 0.991 178 R CA -1.056 55.020 56.100 -0.041 0.000 0.896 178 R CB 1.155 31.435 30.300 -0.034 0.000 1.201 178 R HN 0.314 nan 8.270 nan 0.000 0.457 179 L N 4.264 125.457 121.223 -0.050 0.000 2.356 179 L HA 0.449 4.789 4.340 0.000 0.000 0.264 179 L C -1.306 175.528 176.870 -0.060 0.000 1.029 179 L CA -0.433 54.370 54.840 -0.062 0.000 0.897 179 L CB 0.863 42.884 42.059 -0.064 0.000 1.256 179 L HN 0.541 nan 8.230 nan 0.000 0.444 180 N N 3.147 121.812 118.700 -0.059 0.000 2.518 180 N HA 0.288 5.028 4.740 0.000 0.000 0.283 180 N C -0.823 174.644 175.510 -0.073 0.000 1.119 180 N CA -0.168 52.851 53.050 -0.052 0.000 0.983 180 N CB 1.466 39.935 38.487 -0.029 0.000 1.139 180 N HN 0.616 nan 8.380 nan 0.000 0.465 181 Q N 0.621 120.382 119.800 -0.065 0.000 2.306 181 Q HA 0.569 4.909 4.340 0.000 0.000 0.265 181 Q C -1.061 174.900 176.000 -0.065 0.000 1.022 181 Q CA -0.503 55.253 55.803 -0.079 0.000 0.853 181 Q CB 1.419 30.116 28.738 -0.067 0.000 1.327 181 Q HN 0.557 nan 8.270 nan 0.000 0.449 182 T N 0.824 115.334 114.554 -0.074 0.000 2.843 182 T HA 0.570 4.920 4.350 0.000 0.000 0.302 182 T C -1.309 173.358 174.700 -0.054 0.000 1.232 182 T CA -0.270 61.802 62.100 -0.047 0.000 1.009 182 T CB 1.730 70.592 68.868 -0.010 0.000 1.254 182 T HN 0.767 nan 8.240 nan 0.000 0.504 183 T N 1.125 115.656 114.554 -0.039 0.000 2.885 183 T HA 0.785 5.135 4.350 0.000 0.000 0.285 183 T C -0.869 173.814 174.700 -0.030 0.000 1.019 183 T CA -0.823 61.250 62.100 -0.044 0.000 1.010 183 T CB 1.385 70.225 68.868 -0.045 0.000 1.022 183 T HN 0.654 nan 8.240 nan 0.000 0.466 184 L N 2.868 124.069 121.223 -0.035 0.000 2.408 184 L HA 0.810 5.150 4.340 0.000 0.000 0.268 184 L C -1.414 175.423 176.870 -0.055 0.000 0.986 184 L CA -0.972 53.851 54.840 -0.027 0.000 0.820 184 L CB 2.046 44.110 42.059 0.008 0.000 1.303 184 L HN 0.765 nan 8.230 nan 0.000 0.411 185 M N 4.426 123.983 119.600 -0.072 0.000 2.221 185 M HA 0.258 4.738 4.480 0.000 0.000 0.259 185 M C -1.591 174.645 176.300 -0.108 0.000 1.001 185 M CA -0.040 55.212 55.300 -0.078 0.000 1.009 185 M CB 1.753 34.315 32.600 -0.063 0.000 1.939 185 M HN 0.630 nan 8.290 nan 0.000 0.477 186 S N 1.763 117.391 115.700 -0.121 0.000 2.462 186 S HA 0.484 4.954 4.470 0.000 0.000 0.294 186 S C 0.793 175.325 174.600 -0.113 0.000 1.144 186 S CA -0.302 57.793 58.200 -0.174 0.000 1.088 186 S CB 1.041 64.114 63.200 -0.213 0.000 1.009 186 S HN 0.709 nan 8.310 nan 0.000 0.484 187 S N 4.150 119.782 115.700 -0.113 0.000 2.522 187 S HA 0.181 4.651 4.470 0.000 0.000 0.227 187 S C 0.625 175.205 174.600 -0.034 0.000 0.986 187 S CA 0.494 58.657 58.200 -0.061 0.000 0.929 187 S CB -0.025 63.143 63.200 -0.053 0.000 0.769 187 S HN 0.652 nan 8.310 nan 0.000 0.529 188 R N 0.547 121.024 120.500 -0.038 0.000 2.808 188 R HA 0.417 4.757 4.340 0.000 0.000 0.272 188 R C -3.002 173.359 176.300 0.101 0.000 0.995 188 R CA -2.139 53.984 56.100 0.039 0.000 0.917 188 R CB 1.320 31.672 30.300 0.086 0.000 1.217 188 R HN 0.026 nan 8.270 nan 0.000 0.471 189 P HA 0.380 nan 4.420 nan 0.000 0.279 189 P C -0.105 177.307 177.300 0.187 0.000 1.282 189 P CA 0.051 63.217 63.100 0.110 0.000 0.788 189 P CB 1.035 32.745 31.700 0.017 0.000 1.139 190 G N -1.356 107.476 108.800 0.054 0.000 2.315 190 G HA2 0.122 4.082 3.960 0.000 0.000 0.296 190 G HA3 0.122 4.082 3.960 0.000 0.000 0.296 190 G C -1.949 172.678 174.900 -0.454 0.000 1.289 190 G CA -0.833 44.142 45.100 -0.207 0.000 0.996 190 G HN 0.497 nan 8.290 nan 0.000 0.487 191 L N 0.203 120.981 121.223 -0.743 0.000 2.313 191 L HA 0.670 5.010 4.340 0.000 0.000 0.283 191 L C -1.022 175.200 176.870 -1.081 0.000 1.013 191 L CA -0.764 53.666 54.840 -0.683 0.000 0.816 191 L CB 1.677 43.495 42.059 -0.401 0.000 1.236 191 L HN 0.580 nan 8.230 nan 0.000 0.419 192 Y N 1.830 121.942 120.300 -0.314 0.000 2.391 192 Y HA 0.502 5.052 4.550 -0.000 0.000 0.341 192 Y C -0.691 175.008 175.900 -0.334 0.000 0.965 192 Y CA -0.642 57.350 58.100 -0.180 0.000 1.067 192 Y CB 1.905 40.289 38.460 -0.128 0.000 1.199 192 Y HN 0.315 nan 8.280 nan 0.000 0.450 193 Y N 0.799 121.106 120.300 0.013 0.000 2.509 193 Y HA 0.833 5.383 4.550 0.000 0.000 0.341 193 Y C 0.545 176.385 175.900 -0.100 0.000 1.038 193 Y CA -0.846 57.223 58.100 -0.052 0.000 1.089 193 Y CB 2.524 40.962 38.460 -0.035 0.000 1.241 193 Y HN 0.711 nan 8.280 nan 0.000 0.468 194 G N 0.808 109.614 108.800 0.010 0.000 2.649 194 G HA2 0.641 4.601 3.960 0.000 0.000 0.290 194 G HA3 0.641 4.601 3.960 0.000 0.000 0.290 194 G C -2.038 172.822 174.900 -0.065 0.000 1.426 194 G CA -0.908 44.125 45.100 -0.111 0.000 0.794 194 G HN 0.443 nan 8.290 nan 0.000 0.483 195 Q N -1.117 118.647 119.800 -0.060 0.000 2.416 195 Q HA 0.423 4.763 4.340 0.000 0.000 0.281 195 Q C -0.835 175.218 176.000 0.088 0.000 1.067 195 Q CA -0.751 55.070 55.803 0.030 0.000 0.809 195 Q CB 3.003 31.736 28.738 -0.007 0.000 1.418 195 Q HN 0.757 nan 8.270 nan 0.000 0.411 196 C N 0.893 120.343 119.300 0.249 0.000 2.642 196 C HA 0.203 4.663 4.460 0.000 0.000 0.420 196 C C 0.732 175.889 174.990 0.279 0.000 1.349 196 C CA 0.424 59.700 59.018 0.430 0.000 1.821 196 C CB -0.405 27.655 27.740 0.534 0.000 2.637 196 C HN 0.800 nan 8.230 nan 0.000 0.605 197 S N 2.802 118.721 115.700 0.365 0.000 2.809 197 S HA 0.265 4.735 4.470 0.000 0.000 0.248 197 S C -0.652 174.126 174.600 0.296 0.000 1.071 197 S CA -0.138 58.235 58.200 0.289 0.000 1.059 197 S CB -0.117 63.178 63.200 0.160 0.000 0.923 197 S HN 0.860 nan 8.310 nan 0.000 0.516 198 E N 1.477 121.885 120.200 0.348 0.000 2.291 198 E HA 0.349 4.699 4.350 0.000 0.000 0.276 198 E C -0.723 175.713 176.600 -0.274 0.000 0.896 198 E CA -0.533 55.905 56.400 0.063 0.000 0.774 198 E CB 0.930 30.656 29.700 0.043 0.000 1.227 198 E HN 0.277 nan 8.360 nan 0.000 0.413 199 I N 5.240 125.461 120.570 -0.580 0.000 2.845 199 I HA -0.082 4.088 4.170 0.000 0.000 0.290 199 I C 0.220 176.061 176.117 -0.460 0.000 1.202 199 I CA 0.522 61.261 61.300 -0.935 0.000 1.406 199 I CB 0.016 37.717 38.000 -0.499 0.000 1.383 199 I HN 0.832 nan 8.210 nan 0.000 0.549 200 C N 5.043 124.170 119.300 -0.288 0.000 3.098 200 C HA 0.802 5.262 4.460 0.000 0.000 0.265 200 C C 0.655 175.812 174.990 0.279 0.000 1.572 200 C CA -0.020 58.939 59.018 -0.098 0.000 1.788 200 C CB -1.275 26.343 27.740 -0.205 0.000 2.982 200 C HN 1.219 nan 8.230 nan 0.000 0.532 201 G N 1.225 110.153 108.800 0.212 0.000 2.447 201 G HA2 -0.013 3.947 3.960 0.000 0.000 0.220 201 G HA3 -0.013 3.947 3.960 0.000 0.000 0.220 201 G C 0.599 175.582 174.900 0.139 0.000 1.261 201 G CA 0.009 45.295 45.100 0.310 0.000 1.000 201 G HN 0.312 nan 8.290 nan 0.000 0.515 202 S N 0.069 115.751 115.700 -0.030 0.000 2.389 202 S HA -0.150 4.320 4.470 0.000 0.000 0.231 202 S C 1.551 175.887 174.600 -0.439 0.000 1.052 202 S CA 1.991 60.017 58.200 -0.291 0.000 1.053 202 S CB -0.312 62.571 63.200 -0.529 0.000 0.886 202 S HN 0.533 nan 8.310 nan 0.000 0.456 203 N N -0.518 117.549 118.700 -1.056 0.000 2.328 203 N HA 0.092 4.832 4.740 0.000 0.000 0.247 203 N C 0.715 176.080 175.510 -0.242 0.000 1.165 203 N CA -0.034 52.645 53.050 -0.618 0.000 0.873 203 N CB 0.342 38.354 38.487 -0.791 0.000 1.125 203 N HN 0.348 nan 8.380 nan 0.000 0.513 204 H N 1.236 120.189 119.070 -0.195 0.000 2.357 204 H HA -0.069 4.487 4.556 0.000 0.000 0.296 204 H C 1.458 176.713 175.328 -0.121 0.000 1.108 204 H CA 1.883 57.942 56.048 0.019 0.000 1.273 204 H CB 0.048 29.816 29.762 0.009 0.000 1.367 204 H HN 0.004 nan 8.280 nan 0.000 0.498 205 S N -0.926 114.440 115.700 -0.557 0.000 2.603 205 S HA 0.031 4.501 4.470 0.000 0.000 0.229 205 S C 0.184 174.314 174.600 -0.783 0.000 0.972 205 S CA 0.490 58.147 58.200 -0.905 0.000 0.935 205 S CB -0.039 62.292 63.200 -1.448 0.000 0.769 205 S HN 0.438 nan 8.310 nan 0.000 0.536 206 F N 1.452 121.422 119.950 0.034 0.000 2.749 206 F HA 0.399 4.926 4.527 0.000 0.000 0.380 206 F C 0.096 176.010 175.800 0.189 0.000 1.365 206 F CA -0.636 57.416 58.000 0.087 0.000 1.186 206 F CB 0.263 39.286 39.000 0.039 0.000 1.080 206 F HN 0.083 nan 8.300 nan 0.000 0.513 207 M N 0.721 120.517 119.600 0.326 0.000 2.073 207 M HA 0.476 4.956 4.480 0.000 0.000 0.218 207 M C -3.349 173.255 176.300 0.506 0.000 0.949 207 M CA -1.566 53.971 55.300 0.395 0.000 0.722 207 M CB 1.004 33.771 32.600 0.278 0.000 1.762 207 M HN -0.256 nan 8.290 nan 0.000 0.348 208 P HA 0.574 nan 4.420 nan 0.000 0.279 208 P C -0.823 176.650 177.300 0.289 0.000 1.276 208 P CA -0.259 63.028 63.100 0.312 0.000 0.801 208 P CB 1.633 33.487 31.700 0.257 0.000 1.127 209 I N -0.383 120.217 120.570 0.050 0.000 2.465 209 I HA 0.337 4.507 4.170 0.000 0.000 0.291 209 I C -0.572 175.478 176.117 -0.111 0.000 1.014 209 I CA -0.794 60.428 61.300 -0.130 0.000 1.093 209 I CB 2.143 39.777 38.000 -0.611 0.000 1.267 209 I HN -0.020 nan 8.210 nan 0.000 0.431 210 V N 6.813 126.660 119.914 -0.113 0.000 2.569 210 V HA 0.450 4.570 4.120 0.000 0.000 0.301 210 V C -0.300 175.644 176.094 -0.249 0.000 1.044 210 V CA -0.602 61.511 62.300 -0.312 0.000 0.874 210 V CB 1.833 33.468 31.823 -0.313 0.000 1.002 210 V HN 0.455 nan 8.190 nan 0.000 0.424 211 L N 3.671 124.735 121.223 -0.264 0.000 2.322 211 L HA 0.668 5.008 4.340 0.000 0.000 0.279 211 L C 0.002 176.781 176.870 -0.151 0.000 1.036 211 L CA -0.370 54.392 54.840 -0.129 0.000 0.807 211 L CB 1.858 43.908 42.059 -0.015 0.000 1.226 211 L HN 0.745 nan 8.230 nan 0.000 0.433 212 E N 3.524 123.648 120.200 -0.127 0.000 2.185 212 E HA 0.384 4.734 4.350 0.000 0.000 0.261 212 E C -1.610 174.947 176.600 -0.071 0.000 0.879 212 E CA -0.651 55.666 56.400 -0.138 0.000 0.756 212 E CB 1.293 30.878 29.700 -0.193 0.000 1.152 212 E HN 0.369 nan 8.360 nan 0.000 0.416 213 L N 5.924 127.147 121.223 -0.001 0.000 2.287 213 L HA 0.546 4.886 4.340 0.000 0.000 0.287 213 L C -0.261 176.617 176.870 0.013 0.000 1.022 213 L CA -0.726 54.137 54.840 0.038 0.000 0.814 213 L CB 0.953 43.093 42.059 0.135 0.000 1.217 213 L HN 0.579 nan 8.230 nan 0.000 0.420 214 V N 2.439 122.365 119.914 0.021 0.000 3.159 214 V HA 0.721 4.841 4.120 0.000 0.000 0.308 214 V C -2.785 173.364 176.094 0.091 0.000 1.190 214 V CA -2.385 59.922 62.300 0.012 0.000 1.037 214 V CB 2.105 33.936 31.823 0.013 0.000 1.060 214 V HN 0.476 nan 8.190 nan 0.000 0.437 215 P HA 0.251 nan 4.420 nan 0.000 0.272 215 P C 0.730 178.208 177.300 0.295 0.000 1.223 215 P CA -0.252 62.968 63.100 0.201 0.000 0.784 215 P CB 0.726 32.570 31.700 0.241 0.000 0.923 216 L N 3.189 124.549 121.223 0.229 0.000 2.051 216 L HA -0.229 4.111 4.340 0.000 0.000 0.214 216 L C 1.925 178.973 176.870 0.296 0.000 1.076 216 L CA 2.060 57.062 54.840 0.271 0.000 0.758 216 L CB -0.911 41.258 42.059 0.183 0.000 0.890 216 L HN 0.267 nan 8.230 nan 0.000 0.433 217 K N -1.176 119.350 120.400 0.210 0.000 2.103 217 K HA -0.207 4.113 4.320 0.000 0.000 0.207 217 K C 2.118 178.740 176.600 0.037 0.000 1.048 217 K CA 1.969 58.305 56.287 0.081 0.000 0.930 217 K CB -0.405 32.075 32.500 -0.034 0.000 0.716 217 K HN 0.466 nan 8.250 nan 0.000 0.444 218 Y N -0.789 119.591 120.300 0.133 0.000 2.337 218 Y HA -0.160 4.390 4.550 0.000 0.000 0.293 218 Y C 2.095 178.109 175.900 0.191 0.000 1.123 218 Y CA 0.790 58.969 58.100 0.131 0.000 1.201 218 Y CB -0.329 38.195 38.460 0.106 0.000 1.011 218 Y HN 0.020 nan 8.280 nan 0.000 0.545 219 F N 1.425 121.543 119.950 0.280 0.000 2.102 219 F HA -0.192 4.335 4.527 0.000 0.000 0.298 219 F C 2.000 177.989 175.800 0.315 0.000 1.105 219 F CA 1.765 59.937 58.000 0.288 0.000 1.239 219 F CB -0.441 38.691 39.000 0.220 0.000 0.991 219 F HN 0.015 nan 8.300 nan 0.000 0.474 220 E N 0.369 120.618 120.200 0.081 0.000 2.097 220 E HA -0.267 4.083 4.350 0.000 0.000 0.196 220 E C 2.116 178.660 176.600 -0.093 0.000 1.000 220 E CA 1.839 58.212 56.400 -0.046 0.000 0.804 220 E CB -0.223 29.502 29.700 0.041 0.000 0.740 220 E HN 0.496 nan 8.360 nan 0.000 0.454 221 K N -0.045 120.337 120.400 -0.030 0.000 2.057 221 K HA -0.182 4.138 4.320 0.000 0.000 0.207 221 K C 1.888 178.468 176.600 -0.034 0.000 1.049 221 K CA 1.370 57.630 56.287 -0.045 0.000 0.931 221 K CB -0.298 32.179 32.500 -0.037 0.000 0.714 221 K HN 0.237 nan 8.250 nan 0.000 0.440 222 W N 2.236 123.444 121.300 -0.154 0.000 2.355 222 W HA -0.207 4.453 4.660 0.000 0.000 0.309 222 W C 2.056 178.415 176.519 -0.268 0.000 1.206 222 W CA 1.869 59.106 57.345 -0.180 0.000 1.284 222 W CB -0.273 29.097 29.460 -0.149 0.000 1.145 222 W HN -0.091 nan 8.180 nan 0.000 0.502 223 S N 0.938 116.340 115.700 -0.496 0.000 2.351 223 S HA -0.256 4.214 4.470 0.000 0.000 0.220 223 S C 2.113 176.396 174.600 -0.528 0.000 1.035 223 S CA 1.912 59.675 58.200 -0.729 0.000 1.031 223 S CB -1.424 61.477 63.200 -0.499 0.000 0.928 223 S HN 0.467 nan 8.310 nan 0.000 0.433 224 A N 2.203 124.826 122.820 -0.328 0.000 1.870 224 A HA -0.252 4.068 4.320 0.000 0.000 0.219 224 A C 2.450 179.883 177.584 -0.252 0.000 1.224 224 A CA 2.993 54.892 52.037 -0.230 0.000 0.650 224 A CB -1.566 17.338 19.000 -0.159 0.000 0.836 224 A HN 0.694 nan 8.150 nan 0.000 0.454 225 S N -1.023 114.518 115.700 -0.266 0.000 2.387 225 S HA -0.185 4.285 4.470 0.000 0.000 0.230 225 S C 1.819 176.228 174.600 -0.318 0.000 1.035 225 S CA 1.949 60.002 58.200 -0.244 0.000 1.014 225 S CB -0.458 62.624 63.200 -0.197 0.000 0.836 225 S HN 0.538 nan 8.310 nan 0.000 0.466 226 M N 1.311 120.590 119.600 -0.535 0.000 2.568 226 M HA 0.364 4.844 4.480 0.000 0.000 0.226 226 M C 0.276 176.368 176.300 -0.347 0.000 1.148 226 M CA -0.152 54.816 55.300 -0.552 0.000 1.007 226 M CB -0.475 31.523 32.600 -1.004 0.000 1.651 226 M HN 0.329 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.061 121.223 -0.270 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.744 54.840 -0.160 0.000 0.813 227 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502