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 1bnv_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.309 175.328 -0.031 0.000 0.993 4 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 4 H CB 0.000 nan 29.762 nan 0.000 1.292 5 W N 0.709 121.983 121.300 -0.042 0.000 2.123 5 W HA 0.010 nan 4.660 nan 0.000 0.351 5 W C -1.736 174.710 176.519 -0.122 0.000 1.292 5 W CA -0.800 56.504 57.345 -0.070 0.000 1.263 5 W CB 0.500 29.750 29.460 -0.351 0.000 1.165 5 W HN 0.002 8.338 8.180 0.260 0.000 0.590 6 G N -2.704 106.160 108.800 0.107 0.000 2.510 6 G HA2 0.201 nan 3.960 nan 0.000 0.277 6 G HA3 0.201 nan 3.960 nan 0.000 0.277 6 G C -3.116 171.631 174.900 -0.256 0.000 1.223 6 G CA 0.040 44.953 45.100 -0.313 0.000 0.887 6 G HN 0.263 8.897 8.290 0.573 0.000 0.485 7 Y N 0.120 120.386 120.300 -0.057 0.000 2.719 7 Y HA 0.323 nan 4.550 nan 0.000 0.251 7 Y C -0.210 175.608 175.900 -0.137 0.000 1.159 7 Y CA -1.475 56.596 58.100 -0.048 0.000 1.166 7 Y CB 0.820 39.261 38.460 -0.032 0.000 1.219 7 Y HN 0.211 8.344 8.280 -0.245 0.000 0.551 8 G N -0.303 108.454 108.800 -0.073 0.000 2.522 8 G HA2 0.238 nan 3.960 nan 0.000 0.304 8 G HA3 0.238 nan 3.960 nan 0.000 0.304 8 G C -1.040 173.765 174.900 -0.159 0.000 1.210 8 G CA -0.875 44.170 45.100 -0.092 0.000 0.960 8 G HN -0.356 8.099 8.290 -0.111 -0.232 0.497 9 K N -0.521 119.748 120.400 -0.219 0.000 2.074 9 K HA -0.306 nan 4.320 nan 0.000 0.209 9 K C 2.082 178.368 176.600 -0.523 0.000 1.048 9 K CA 2.394 58.468 56.287 -0.355 0.000 0.926 9 K CB 0.022 32.233 32.500 -0.481 0.000 0.713 9 K HN 0.380 8.530 8.250 -0.167 0.000 0.444 10 H N -7.621 111.346 119.070 -0.171 0.000 2.548 10 H HA -0.040 nan 4.556 nan 0.000 0.268 10 H C -0.162 174.779 175.328 -0.645 0.000 0.975 10 H CA 1.658 57.484 56.048 -0.369 0.000 1.195 10 H CB 0.054 29.709 29.762 -0.179 0.000 1.397 10 H HN 0.104 8.099 8.280 -0.475 0.000 0.572 11 N N -3.634 114.847 118.700 -0.364 0.000 2.390 11 N HA 0.035 nan 4.740 nan 0.000 0.259 11 N C -0.708 174.814 175.510 0.019 0.000 1.395 11 N CA -1.061 51.883 53.050 -0.176 0.000 0.852 11 N CB 0.468 38.925 38.487 -0.049 0.000 1.371 11 N HN -0.627 7.439 8.380 -0.270 0.151 0.491 12 G N 1.217 109.952 108.800 -0.109 0.000 2.563 12 G HA2 0.287 nan 3.960 nan 0.000 0.283 12 G HA3 0.287 nan 3.960 nan 0.000 0.283 12 G C -1.744 172.734 174.900 -0.703 0.000 1.309 12 G CA -1.897 43.078 45.100 -0.208 0.000 1.022 12 G HN -0.125 8.043 8.290 -0.203 0.000 0.501 13 P HA -0.227 nan 4.420 nan 0.000 0.217 13 P C 0.745 177.570 177.300 -0.791 0.000 1.148 13 P CA 2.340 64.283 63.100 -1.928 0.000 0.834 13 P CB -0.019 30.944 31.700 -1.228 0.000 0.783 14 E N -4.623 115.337 120.200 -0.400 0.000 2.511 14 E HA -0.214 nan 4.350 nan 0.000 0.196 14 E C 0.270 176.803 176.600 -0.112 0.000 1.066 14 E CA 1.667 57.957 56.400 -0.184 0.000 0.871 14 E CB -1.967 27.628 29.700 -0.175 0.000 0.863 14 E HN 0.576 8.669 8.360 -0.388 0.034 0.520 15 H N -3.002 116.014 119.070 -0.090 0.000 3.241 15 H HA 0.292 nan 4.556 nan 0.000 0.260 15 H C 1.473 176.857 175.328 0.094 0.000 1.084 15 H CA 0.655 56.707 56.048 0.006 0.000 1.203 15 H CB 1.874 31.656 29.762 0.034 0.000 1.524 15 H HN 0.010 8.047 8.280 -0.082 0.193 0.521 16 W N 0.293 121.667 121.300 0.123 0.000 2.342 16 W HA -0.304 nan 4.660 nan 0.000 0.297 16 W C 1.479 178.064 176.519 0.109 0.000 1.213 16 W CA 3.153 60.571 57.345 0.122 0.000 1.251 16 W CB -1.409 28.077 29.460 0.043 0.000 1.136 16 W HN -0.602 7.523 8.180 0.106 0.117 0.526 17 H N -4.205 115.046 119.070 0.302 0.000 2.457 17 H HA -0.244 nan 4.556 nan 0.000 0.297 17 H C 1.263 176.664 175.328 0.123 0.000 1.092 17 H CA 2.366 58.525 56.048 0.186 0.000 1.309 17 H CB -0.717 29.104 29.762 0.099 0.000 1.382 17 H HN 0.055 8.522 8.280 0.361 0.029 0.535 18 K N -1.608 118.419 120.400 -0.620 0.000 2.147 18 K HA -0.209 nan 4.320 nan 0.000 0.205 18 K C 0.741 177.225 176.600 -0.193 0.000 1.049 18 K CA 2.108 58.168 56.287 -0.379 0.000 0.936 18 K CB 0.091 32.387 32.500 -0.341 0.000 0.722 18 K HN -0.522 7.194 8.250 -0.846 0.027 0.446 19 D N -3.882 116.397 120.400 -0.200 0.000 2.392 19 D HA 0.021 nan 4.640 nan 0.000 0.206 19 D C 0.026 175.835 176.300 -0.819 0.000 1.046 19 D CA 1.543 55.250 54.000 -0.487 0.000 0.865 19 D CB 1.837 42.291 40.800 -0.576 0.000 0.969 19 D HN -0.710 7.497 8.370 -0.084 0.112 0.509 20 F N -1.326 118.610 119.950 -0.022 0.000 2.810 20 F HA 0.486 nan 4.527 nan 0.000 0.373 20 F C -1.948 173.874 175.800 0.037 0.000 1.174 20 F CA -3.123 54.863 58.000 -0.023 0.000 1.141 20 F CB 0.568 39.515 39.000 -0.088 0.000 1.420 20 F HN -0.183 8.061 8.300 0.065 0.095 0.518 21 P HA -0.215 nan 4.420 nan 0.000 0.219 21 P C 1.070 178.453 177.300 0.139 0.000 1.146 21 P CA 2.518 65.703 63.100 0.143 0.000 0.808 21 P CB 0.024 31.774 31.700 0.083 0.000 0.779 22 I N -3.377 117.274 120.570 0.135 0.000 2.850 22 I HA -0.276 nan 4.170 nan 0.000 0.266 22 I C 0.607 176.790 176.117 0.110 0.000 1.257 22 I CA 0.498 61.859 61.300 0.102 0.000 1.465 22 I CB -0.585 37.463 38.000 0.080 0.000 1.091 22 I HN -0.290 7.976 8.210 0.155 0.037 0.467 23 A N 0.249 123.163 122.820 0.157 0.000 1.978 23 A HA -0.313 nan 4.320 nan 0.000 0.220 23 A C 1.347 179.003 177.584 0.119 0.000 1.170 23 A CA 2.897 55.036 52.037 0.170 0.000 0.636 23 A CB -0.517 18.648 19.000 0.274 0.000 0.810 23 A HN -0.215 7.890 8.150 0.200 0.165 0.448 24 K N -3.344 117.116 120.400 0.100 0.000 2.493 24 K HA 0.071 nan 4.320 nan 0.000 0.207 24 K C -0.011 176.615 176.600 0.044 0.000 1.033 24 K CA -1.414 54.903 56.287 0.050 0.000 1.161 24 K CB -0.360 32.152 32.500 0.020 0.000 0.873 24 K HN -0.467 7.827 8.250 0.120 0.028 0.491 25 G N -0.556 108.279 108.800 0.058 0.000 2.631 25 G HA2 -0.055 nan 3.960 nan 0.000 0.271 25 G HA3 -0.055 nan 3.960 nan 0.000 0.271 25 G C 0.780 175.709 174.900 0.048 0.000 1.302 25 G CA -0.629 44.502 45.100 0.052 0.000 1.002 25 G HN -0.097 8.046 8.290 0.071 0.190 0.519 26 E N -1.251 118.979 120.200 0.050 0.000 2.230 26 E HA -0.078 nan 4.350 nan 0.000 0.192 26 E C 0.094 176.737 176.600 0.070 0.000 0.987 26 E CA 1.278 57.708 56.400 0.050 0.000 0.841 26 E CB 0.490 30.217 29.700 0.045 0.000 0.783 26 E HN 0.361 8.750 8.360 0.049 0.000 0.481 27 R N -2.292 118.262 120.500 0.089 0.000 2.681 27 R HA 0.241 nan 4.340 nan 0.000 0.277 27 R C -0.786 175.607 176.300 0.156 0.000 1.563 27 R CA -1.213 54.967 56.100 0.133 0.000 1.673 27 R CB 0.209 30.593 30.300 0.140 0.000 1.258 27 R HN -0.601 8.004 8.270 0.081 -0.286 0.650 28 Q N 0.304 120.183 119.800 0.132 0.000 2.214 28 Q HA 0.558 nan 4.340 nan 0.000 0.251 28 Q C -1.050 175.027 176.000 0.129 0.000 0.936 28 Q CA -1.029 54.848 55.803 0.124 0.000 0.894 28 Q CB 3.090 31.878 28.738 0.084 0.000 1.252 28 Q HN 0.082 8.416 8.270 0.106 0.000 0.448 29 S N 1.460 117.222 115.700 0.103 0.000 2.638 29 S HA 0.680 nan 4.470 nan 0.000 0.302 29 S C -2.617 171.918 174.600 -0.107 0.000 1.096 29 S CA -2.685 55.496 58.200 -0.033 0.000 0.953 29 S CB 0.974 64.086 63.200 -0.148 0.000 1.107 29 S HN 0.107 8.491 8.310 0.123 0.000 0.503 30 P HA 0.518 nan 4.420 nan 0.000 0.282 30 P C -1.758 175.335 177.300 -0.345 0.000 1.287 30 P CA -1.110 61.588 63.100 -0.669 0.000 0.792 30 P CB 1.016 32.134 31.700 -0.970 0.000 1.163 31 V N -8.476 111.240 119.914 -0.329 0.000 3.130 31 V HA 0.486 nan 4.120 nan 0.000 0.310 31 V C -1.614 174.388 176.094 -0.152 0.000 1.158 31 V CA -2.707 59.461 62.300 -0.221 0.000 1.029 31 V CB 3.244 34.861 31.823 -0.342 0.000 1.057 31 V HN -0.398 7.569 8.190 -0.371 0.000 0.436 32 D N -0.335 119.979 120.400 -0.143 0.000 2.302 32 D HA 0.288 nan 4.640 nan 0.000 0.248 32 D C -0.028 176.160 176.300 -0.187 0.000 1.094 32 D CA -0.270 53.657 54.000 -0.122 0.000 0.897 32 D CB 1.277 42.015 40.800 -0.103 0.000 1.200 32 D HN 0.208 8.491 8.370 -0.146 0.000 0.429 33 I N 5.513 125.949 120.570 -0.224 0.000 2.307 33 I HA 0.023 nan 4.170 nan 0.000 0.287 33 I C -1.643 174.269 176.117 -0.341 0.000 1.054 33 I CA -0.864 60.203 61.300 -0.388 0.000 1.218 33 I CB 1.208 38.800 38.000 -0.681 0.000 1.398 33 I HN 0.840 8.832 8.210 -0.177 0.111 0.475 34 D N 8.044 128.297 120.400 -0.245 0.000 2.365 34 D HA 0.137 nan 4.640 nan 0.000 0.237 34 D C 1.338 177.540 176.300 -0.163 0.000 1.190 34 D CA -0.841 53.066 54.000 -0.154 0.000 0.867 34 D CB 0.743 41.496 40.800 -0.079 0.000 1.050 34 D HN 0.225 8.455 8.370 -0.232 0.000 0.491 35 T N 5.755 120.203 114.554 -0.177 0.000 2.849 35 T HA -0.197 nan 4.350 nan 0.000 0.270 35 T C 1.802 176.353 174.700 -0.247 0.000 1.066 35 T CA 2.735 64.747 62.100 -0.147 0.000 1.130 35 T CB -0.331 68.462 68.868 -0.125 0.000 0.864 35 T HN 0.486 8.947 8.240 -0.167 -0.322 0.481 36 H N 0.447 119.542 119.070 0.041 0.000 2.535 36 H HA 0.145 nan 4.556 nan 0.000 0.273 36 H C 1.303 176.642 175.328 0.019 0.000 0.983 36 H CA 1.792 57.859 56.048 0.032 0.000 1.238 36 H CB 0.244 30.019 29.762 0.021 0.000 1.412 36 H HN -0.265 8.107 8.280 -0.163 -0.190 0.562 37 T N -6.237 108.361 114.554 0.072 0.000 3.092 37 T HA 0.136 nan 4.350 nan 0.000 0.258 37 T C -0.266 174.449 174.700 0.025 0.000 1.031 37 T CA -0.627 61.501 62.100 0.047 0.000 0.925 37 T CB 0.137 69.021 68.868 0.027 0.000 1.036 37 T HN -0.598 7.660 8.240 0.031 0.000 0.544 38 A N 1.993 124.825 122.820 0.021 0.000 2.362 38 A HA 0.071 nan 4.320 nan 0.000 0.276 38 A C -1.155 176.459 177.584 0.051 0.000 1.153 38 A CA -0.307 51.754 52.037 0.041 0.000 0.813 38 A CB 0.630 19.682 19.000 0.087 0.000 1.081 38 A HN -0.452 7.648 8.150 0.016 0.059 0.507 39 K N 5.433 125.863 120.400 0.050 0.000 2.312 39 K HA 0.065 nan 4.320 nan 0.000 0.287 39 K C -0.723 175.900 176.600 0.038 0.000 1.062 39 K CA -1.041 55.271 56.287 0.042 0.000 0.934 39 K CB 1.476 33.990 32.500 0.023 0.000 1.027 39 K HN -0.124 8.158 8.250 0.053 0.000 0.478 40 Y N 7.959 128.206 120.300 -0.090 0.000 2.569 40 Y HA -0.140 nan 4.550 nan 0.000 0.332 40 Y C -1.137 174.712 175.900 -0.085 0.000 1.120 40 Y CA -0.764 57.252 58.100 -0.140 0.000 1.416 40 Y CB 0.308 38.681 38.460 -0.145 0.000 1.210 40 Y HN 0.285 8.651 8.280 0.144 0.000 0.528 41 D N 9.085 129.152 120.400 -0.554 0.000 2.441 41 D HA 0.404 nan 4.640 nan 0.000 0.231 41 D C -1.137 174.741 176.300 -0.703 0.000 1.073 41 D CA -3.357 50.334 54.000 -0.514 0.000 0.850 41 D CB 1.373 42.048 40.800 -0.207 0.000 1.062 41 D HN 0.213 8.390 8.370 -0.321 0.000 0.524 42 P HA -0.058 nan 4.420 nan 0.000 0.230 42 P C -0.013 177.167 177.300 -0.199 0.000 1.158 42 P CA 0.889 63.697 63.100 -0.486 0.000 0.769 42 P CB 0.207 31.711 31.700 -0.327 0.000 0.807 43 S N -1.767 113.831 115.700 -0.170 0.000 2.671 43 S HA -0.019 nan 4.470 nan 0.000 0.220 43 S C 0.201 174.774 174.600 -0.045 0.000 0.951 43 S CA -0.171 57.981 58.200 -0.081 0.000 0.932 43 S CB -0.002 63.159 63.200 -0.064 0.000 0.777 43 S HN -0.492 7.907 8.310 -0.212 -0.216 0.508 44 L N 3.955 125.146 121.223 -0.054 0.000 2.290 44 L HA -0.047 nan 4.340 nan 0.000 0.284 44 L C -0.579 176.324 176.870 0.055 0.000 1.078 44 L CA -0.204 54.650 54.840 0.023 0.000 0.815 44 L CB 0.339 42.402 42.059 0.007 0.000 1.162 44 L HN -0.768 7.299 8.230 -0.114 0.095 0.435 45 K N 6.109 126.559 120.400 0.083 0.000 2.107 45 K HA 0.460 nan 4.320 nan 0.000 0.251 45 K C -2.316 174.360 176.600 0.127 0.000 1.012 45 K CA -4.278 52.051 56.287 0.070 0.000 0.920 45 K CB -1.085 31.436 32.500 0.034 0.000 1.033 45 K HN 0.093 8.395 8.250 0.086 0.000 0.478 46 P HA 0.091 nan 4.420 nan 0.000 0.274 46 P C -0.674 176.660 177.300 0.057 0.000 1.237 46 P CA -0.426 62.740 63.100 0.110 0.000 0.793 46 P CB 0.422 32.150 31.700 0.046 0.000 0.977 47 L N -0.293 120.952 121.223 0.037 0.000 2.417 47 L HA 0.326 nan 4.340 nan 0.000 0.268 47 L C -0.163 176.637 176.870 -0.118 0.000 1.158 47 L CA -0.122 54.648 54.840 -0.116 0.000 0.819 47 L CB 0.710 42.650 42.059 -0.198 0.000 1.112 47 L HN 0.195 8.494 8.230 0.116 0.000 0.458 48 S N 2.404 118.008 115.700 -0.160 0.000 2.733 48 S HA 0.275 nan 4.470 nan 0.000 0.307 48 S C -1.908 172.559 174.600 -0.222 0.000 1.127 48 S CA -1.043 57.066 58.200 -0.152 0.000 1.097 48 S CB 0.901 64.034 63.200 -0.111 0.000 1.003 48 S HN 0.525 8.720 8.310 -0.191 0.000 0.477 49 V N 7.085 126.832 119.914 -0.279 0.000 2.294 49 V HA 0.346 nan 4.120 nan 0.000 0.272 49 V C -0.041 175.809 176.094 -0.406 0.000 1.027 49 V CA -1.215 60.803 62.300 -0.471 0.000 0.823 49 V CB 0.080 31.530 31.823 -0.621 0.000 1.030 49 V HN 0.659 8.709 8.190 -0.233 0.000 0.457 50 S N 9.261 124.800 115.700 -0.269 0.000 3.158 50 S HA 0.313 nan 4.470 nan 0.000 0.215 50 S C -0.781 173.871 174.600 0.087 0.000 1.359 50 S CA -1.119 57.026 58.200 -0.093 0.000 0.974 50 S CB -1.080 62.097 63.200 -0.039 0.000 1.336 50 S HN 0.663 8.835 8.310 -0.230 0.000 0.488 51 Y N 2.517 122.795 120.300 -0.037 0.000 2.493 51 Y HA 0.004 nan 4.550 nan 0.000 0.275 51 Y C 0.475 176.362 175.900 -0.021 0.000 1.183 51 Y CA -1.750 56.327 58.100 -0.038 0.000 1.258 51 Y CB -0.683 37.745 38.460 -0.054 0.000 1.108 51 Y HN -0.258 7.993 8.280 -0.049 0.000 0.521 52 D N -0.967 119.507 120.400 0.124 0.000 2.264 52 D HA -0.213 nan 4.640 nan 0.000 0.208 52 D C 1.023 177.361 176.300 0.064 0.000 0.966 52 D CA 2.272 56.315 54.000 0.071 0.000 0.864 52 D CB -0.964 39.858 40.800 0.037 0.000 0.933 52 D HN 0.039 8.398 8.370 0.097 0.070 0.499 53 Q N -2.403 117.442 119.800 0.074 0.000 2.188 53 Q HA 0.193 nan 4.340 nan 0.000 0.212 53 Q C -1.004 175.049 176.000 0.088 0.000 0.846 53 Q CA -1.328 54.515 55.803 0.067 0.000 0.989 53 Q CB 0.085 28.856 28.738 0.055 0.000 1.114 53 Q HN -0.605 7.689 8.270 0.088 0.029 0.488 54 A N 0.630 123.509 122.820 0.098 0.000 2.546 54 A HA -0.045 nan 4.320 nan 0.000 0.243 54 A C -1.054 176.674 177.584 0.239 0.000 1.063 54 A CA 1.110 53.231 52.037 0.140 0.000 0.757 54 A CB 0.313 19.341 19.000 0.046 0.000 0.991 54 A HN -0.879 7.254 8.150 0.094 0.074 0.503 55 T N 5.278 120.021 114.554 0.314 0.000 2.893 55 T HA 0.284 nan 4.350 nan 0.000 0.324 55 T C -1.032 173.788 174.700 0.199 0.000 1.082 55 T CA -0.914 61.318 62.100 0.221 0.000 0.983 55 T CB 0.102 69.052 68.868 0.137 0.000 1.005 55 T HN 0.333 8.778 8.240 0.342 0.000 0.475 56 S N 5.569 121.275 115.700 0.010 0.000 2.601 56 S HA 0.544 nan 4.470 nan 0.000 0.271 56 S C -0.374 174.110 174.600 -0.193 0.000 1.305 56 S CA -0.263 57.668 58.200 -0.450 0.000 1.022 56 S CB 1.001 63.934 63.200 -0.446 0.000 0.940 56 S HN 0.361 8.722 8.310 0.084 0.000 0.525 57 L N -1.612 119.489 121.223 -0.203 0.000 2.713 57 L HA 0.353 nan 4.340 nan 0.000 0.223 57 L C 0.070 176.916 176.870 -0.040 0.000 1.040 57 L CA 0.488 55.279 54.840 -0.081 0.000 0.894 57 L CB 2.231 44.257 42.059 -0.055 0.000 1.361 57 L HN 0.739 8.769 8.230 -0.333 0.000 0.490 58 R N -2.187 118.272 120.500 -0.068 0.000 2.710 58 R HA 0.651 nan 4.340 nan 0.000 0.270 58 R C -2.965 173.273 176.300 -0.104 0.000 1.021 58 R CA -0.472 55.604 56.100 -0.039 0.000 0.889 58 R CB 4.592 34.861 30.300 -0.052 0.000 1.243 58 R HN -0.790 7.393 8.270 -0.144 0.000 0.464 59 I N 1.716 122.208 120.570 -0.130 0.000 2.545 59 I HA 0.943 nan 4.170 nan 0.000 0.292 59 I C -2.822 173.208 176.117 -0.145 0.000 1.040 59 I CA -2.252 58.910 61.300 -0.229 0.000 1.068 59 I CB 3.525 41.225 38.000 -0.499 0.000 1.251 59 I HN 0.429 8.587 8.210 -0.087 0.000 0.424 60 L N 2.154 123.321 121.223 -0.092 0.000 2.518 60 L HA 0.738 nan 4.340 nan 0.000 0.257 60 L C -2.791 174.077 176.870 -0.005 0.000 0.980 60 L CA -1.527 53.279 54.840 -0.057 0.000 0.837 60 L CB 3.563 45.589 42.059 -0.055 0.000 1.410 60 L HN 0.604 8.786 8.230 -0.080 0.000 0.410 61 N N 0.744 119.436 118.700 -0.013 0.000 2.414 61 N HA 0.265 nan 4.740 nan 0.000 0.256 61 N C -0.464 175.023 175.510 -0.038 0.000 1.029 61 N CA -0.741 52.316 53.050 0.012 0.000 0.948 61 N CB 1.572 40.056 38.487 -0.007 0.000 1.102 61 N HN 0.336 8.693 8.380 -0.037 0.000 0.496 62 N N 6.757 125.420 118.700 -0.062 0.000 2.235 62 N HA 0.092 nan 4.740 nan 0.000 0.209 62 N C 0.916 176.180 175.510 -0.410 0.000 1.122 62 N CA -1.228 51.733 53.050 -0.149 0.000 0.845 62 N CB -0.059 38.389 38.487 -0.066 0.000 1.004 62 N HN 0.333 8.700 8.380 -0.021 0.000 0.499 63 G N 0.919 109.543 108.800 -0.293 0.000 2.284 63 G HA2 -0.367 nan 3.960 nan 0.000 0.247 63 G HA3 -0.367 nan 3.960 nan 0.000 0.247 63 G C -0.386 174.365 174.900 -0.248 0.000 1.012 63 G CA 1.277 46.179 45.100 -0.329 0.000 0.618 63 G HN 0.321 8.795 8.290 -0.130 -0.261 0.521 64 H N -1.252 117.911 119.070 0.155 0.000 2.788 64 H HA 0.364 nan 4.556 nan 0.000 0.262 64 H C -1.443 174.004 175.328 0.198 0.000 0.968 64 H CA -0.046 56.164 56.048 0.270 0.000 1.218 64 H CB 2.016 31.915 29.762 0.228 0.000 1.443 64 H HN -0.273 7.843 8.280 -0.553 -0.168 0.478 65 A N -3.900 119.000 122.820 0.133 0.000 2.415 65 A HA 0.229 nan 4.320 nan 0.000 0.294 65 A C -3.018 174.658 177.584 0.153 0.000 1.019 65 A CA -0.142 51.956 52.037 0.102 0.000 0.603 65 A CB 1.699 20.659 19.000 -0.066 0.000 1.382 65 A HN -0.121 8.373 8.150 0.066 -0.304 0.483 66 F N -3.936 116.096 119.950 0.137 0.000 2.404 66 F HA 0.797 nan 4.527 nan 0.000 0.339 66 F C -1.960 173.845 175.800 0.008 0.000 1.105 66 F CA -2.802 55.197 58.000 -0.001 0.000 1.087 66 F CB 1.412 40.346 39.000 -0.110 0.000 1.143 66 F HN 0.179 8.595 8.300 0.193 0.000 0.491 67 N N 1.219 119.924 118.700 0.007 0.000 2.269 67 N HA 0.550 nan 4.740 nan 0.000 0.304 67 N C -1.802 173.582 175.510 -0.211 0.000 1.072 67 N CA -0.664 52.320 53.050 -0.109 0.000 0.802 67 N CB 4.228 42.682 38.487 -0.056 0.000 1.348 67 N HN 0.304 8.612 8.380 0.051 0.104 0.484 68 V N 2.639 122.281 119.914 -0.453 0.000 2.370 68 V HA 0.416 nan 4.120 nan 0.000 0.283 68 V C -1.277 174.560 176.094 -0.427 0.000 1.023 68 V CA -0.864 61.081 62.300 -0.593 0.000 0.857 68 V CB 0.350 31.490 31.823 -1.139 0.000 0.985 68 V HN 0.217 8.077 8.190 -0.551 0.000 0.443 69 E N 6.008 126.013 120.200 -0.324 0.000 2.222 69 E HA 0.750 nan 4.350 nan 0.000 0.272 69 E C -1.417 175.003 176.600 -0.299 0.000 0.982 69 E CA -1.964 54.342 56.400 -0.156 0.000 0.842 69 E CB 3.054 32.699 29.700 -0.092 0.000 1.144 69 E HN 0.731 8.907 8.360 -0.306 0.000 0.397 70 F N 0.011 119.961 119.950 -0.000 0.000 2.561 70 F HA 0.407 nan 4.527 nan 0.000 0.321 70 F C -0.473 175.354 175.800 0.046 0.000 1.065 70 F CA -1.319 56.702 58.000 0.035 0.000 0.934 70 F CB 3.145 42.166 39.000 0.036 0.000 1.215 70 F HN 0.424 8.904 8.300 0.300 0.000 0.471 71 D N 2.055 122.592 120.400 0.227 0.000 2.367 71 D HA -0.107 nan 4.640 nan 0.000 0.255 71 D C 0.098 176.513 176.300 0.191 0.000 1.300 71 D CA -0.316 53.781 54.000 0.163 0.000 0.959 71 D CB -0.045 40.827 40.800 0.119 0.000 1.064 71 D HN 0.427 8.935 8.370 0.230 0.000 0.509 72 D N 4.379 124.909 120.400 0.216 0.000 2.561 72 D HA 0.056 nan 4.640 nan 0.000 0.232 72 D C 0.242 176.699 176.300 0.260 0.000 1.198 72 D CA -1.124 53.029 54.000 0.254 0.000 0.826 72 D CB -1.152 39.892 40.800 0.407 0.000 0.992 72 D HN -0.402 8.093 8.370 0.208 0.000 0.490 73 S N -2.144 113.664 115.700 0.181 0.000 2.436 73 S HA -0.247 nan 4.470 nan 0.000 0.228 73 S C 0.599 175.279 174.600 0.133 0.000 1.014 73 S CA 1.423 59.718 58.200 0.158 0.000 0.950 73 S CB 0.512 63.777 63.200 0.110 0.000 0.784 73 S HN -0.543 7.944 8.310 0.153 -0.086 0.504 74 Q N -1.161 118.701 119.800 0.103 0.000 2.495 74 Q HA 0.153 nan 4.340 nan 0.000 0.287 74 Q C -1.879 174.145 176.000 0.040 0.000 1.078 74 Q CA -1.202 54.639 55.803 0.064 0.000 0.793 74 Q CB 3.429 32.199 28.738 0.053 0.000 1.459 74 Q HN -0.531 7.776 8.270 0.109 0.029 0.422 75 D N 2.432 122.836 120.400 0.008 0.000 2.541 75 D HA -0.065 nan 4.640 nan 0.000 0.231 75 D C -0.912 175.397 176.300 0.014 0.000 1.163 75 D CA 1.142 55.133 54.000 -0.015 0.000 1.077 75 D CB -1.084 39.694 40.800 -0.038 0.000 1.110 75 D HN 0.169 8.543 8.370 0.007 0.000 0.499 76 K N 0.756 121.177 120.400 0.035 0.000 2.141 76 K HA -0.040 nan 4.320 nan 0.000 0.202 76 K C -1.208 175.433 176.600 0.068 0.000 1.045 76 K CA 0.841 57.161 56.287 0.054 0.000 0.971 76 K CB 1.234 33.779 32.500 0.075 0.000 0.795 76 K HN 0.076 8.313 8.250 0.036 0.036 0.459 77 A N -2.401 120.458 122.820 0.065 0.000 2.409 77 A HA 0.522 nan 4.320 nan 0.000 0.300 77 A C -2.562 175.130 177.584 0.180 0.000 1.273 77 A CA -1.162 50.960 52.037 0.141 0.000 0.774 77 A CB 1.117 20.082 19.000 -0.058 0.000 1.144 77 A HN -0.249 7.926 8.150 0.042 0.000 0.472 78 V N -0.444 119.571 119.914 0.168 0.000 2.919 78 V HA 1.014 nan 4.120 nan 0.000 0.316 78 V C -2.298 173.821 176.094 0.041 0.000 1.077 78 V CA -3.316 59.045 62.300 0.102 0.000 0.977 78 V CB 3.232 35.054 31.823 -0.001 0.000 1.039 78 V HN -0.043 8.235 8.190 0.145 0.000 0.441 79 L N 1.567 122.766 121.223 -0.040 0.000 2.346 79 L HA 0.905 nan 4.340 nan 0.000 0.276 79 L C -1.845 174.933 176.870 -0.153 0.000 1.006 79 L CA -1.268 53.431 54.840 -0.234 0.000 0.817 79 L CB 2.774 44.479 42.059 -0.589 0.000 1.272 79 L HN 0.617 8.854 8.230 0.012 0.000 0.421 80 K N 1.936 122.236 120.400 -0.167 0.000 2.430 80 K HA 0.503 nan 4.320 nan 0.000 0.268 80 K C -1.085 175.433 176.600 -0.137 0.000 1.043 80 K CA -1.545 54.680 56.287 -0.104 0.000 0.899 80 K CB 4.107 36.565 32.500 -0.071 0.000 1.472 80 K HN 0.757 8.779 8.250 -0.206 0.105 0.451 81 G N -2.194 106.551 108.800 -0.091 0.000 2.539 81 G HA2 -0.473 nan 3.960 nan 0.000 0.256 81 G HA3 -0.473 nan 3.960 nan 0.000 0.256 81 G C 0.071 174.905 174.900 -0.110 0.000 1.233 81 G CA -0.260 44.793 45.100 -0.079 0.000 0.936 81 G HN 0.420 8.674 8.290 -0.059 0.000 0.571 82 G N -0.028 108.729 108.800 -0.071 0.000 2.594 82 G HA2 -0.357 nan 3.960 nan 0.000 0.297 82 G HA3 -0.357 nan 3.960 nan 0.000 0.297 82 G C -1.390 173.507 174.900 -0.004 0.000 1.273 82 G CA 0.416 45.480 45.100 -0.060 0.000 0.974 82 G HN -0.385 7.806 8.290 -0.024 0.084 0.552 83 P HA 0.029 nan 4.420 nan 0.000 0.245 83 P C -0.911 176.362 177.300 -0.044 0.000 1.212 83 P CA 0.530 63.633 63.100 0.006 0.000 0.774 83 P CB 0.229 31.948 31.700 0.031 0.000 0.999 84 L N -0.532 120.630 121.223 -0.102 0.000 2.399 84 L HA 0.071 nan 4.340 nan 0.000 0.266 84 L C -0.511 176.368 176.870 0.015 0.000 1.114 84 L CA -0.494 54.305 54.840 -0.068 0.000 0.804 84 L CB 0.456 42.405 42.059 -0.184 0.000 1.146 84 L HN -0.530 7.529 8.230 -0.141 0.086 0.451 85 D N 1.909 122.357 120.400 0.081 0.000 2.549 85 D HA 0.213 nan 4.640 nan 0.000 0.251 85 D C -0.449 175.897 176.300 0.076 0.000 1.153 85 D CA -0.140 53.890 54.000 0.050 0.000 0.861 85 D CB 2.060 42.877 40.800 0.029 0.000 1.207 85 D HN 0.351 8.803 8.370 0.137 0.000 0.543 86 G N 1.324 110.140 108.800 0.027 0.000 2.515 86 G HA2 -0.259 nan 3.960 nan 0.000 0.686 86 G HA3 -0.259 nan 3.960 nan 0.000 0.686 86 G C -1.641 173.245 174.900 -0.022 0.000 1.274 86 G CA -0.590 44.476 45.100 -0.058 0.000 0.874 86 G HN 0.104 8.402 8.290 0.014 0.000 0.631 87 T N 2.136 116.595 114.554 -0.158 0.000 2.837 87 T HA 0.381 nan 4.350 nan 0.000 0.285 87 T C -0.883 173.644 174.700 -0.289 0.000 0.984 87 T CA 0.351 62.378 62.100 -0.122 0.000 1.049 87 T CB 1.151 69.932 68.868 -0.145 0.000 0.947 87 T HN 0.191 8.302 8.240 -0.215 0.000 0.472 88 Y N 4.316 124.495 120.300 -0.203 0.000 2.331 88 Y HA 0.463 nan 4.550 nan 0.000 0.334 88 Y C -1.271 174.518 175.900 -0.184 0.000 0.960 88 Y CA -1.557 56.415 58.100 -0.214 0.000 1.130 88 Y CB 2.218 40.575 38.460 -0.171 0.000 1.164 88 Y HN 0.425 8.784 8.280 0.132 0.000 0.458 89 R N 2.402 122.713 120.500 -0.316 0.000 2.357 89 R HA 0.550 nan 4.340 nan 0.000 0.296 89 R C -1.139 175.124 176.300 -0.062 0.000 1.052 89 R CA -0.952 54.990 56.100 -0.264 0.000 0.988 89 R CB 1.798 31.742 30.300 -0.594 0.000 1.025 89 R HN 0.486 8.346 8.270 -0.683 0.000 0.469 90 L N 2.658 123.878 121.223 -0.006 0.000 2.360 90 L HA 0.090 nan 4.340 nan 0.000 0.276 90 L C -1.277 175.566 176.870 -0.045 0.000 1.121 90 L CA 0.959 55.655 54.840 -0.240 0.000 0.845 90 L CB 0.473 42.246 42.059 -0.476 0.000 1.143 90 L HN 0.347 8.593 8.230 0.028 0.000 0.452 91 I N 5.593 126.196 120.570 0.054 0.000 3.971 91 I HA 0.238 nan 4.170 nan 0.000 0.303 91 I C -1.978 174.270 176.117 0.217 0.000 1.233 91 I CA -0.443 60.984 61.300 0.212 0.000 1.346 91 I CB 2.779 40.952 38.000 0.287 0.000 1.273 91 I HN 0.659 8.840 8.210 -0.049 0.000 0.448 92 Q N -3.838 116.060 119.800 0.164 0.000 2.687 92 Q HA 0.531 nan 4.340 nan 0.000 0.295 92 Q C -2.564 173.573 176.000 0.228 0.000 0.920 92 Q CA -1.042 54.894 55.803 0.222 0.000 0.766 92 Q CB 3.380 32.175 28.738 0.095 0.000 1.467 92 Q HN -0.666 7.646 8.270 0.069 0.000 0.415 93 F N -4.342 115.693 119.950 0.143 0.000 2.591 93 F HA 0.911 nan 4.527 nan 0.000 0.309 93 F C -2.485 173.227 175.800 -0.146 0.000 1.098 93 F CA -1.479 56.483 58.000 -0.063 0.000 0.937 93 F CB 3.242 42.192 39.000 -0.083 0.000 1.250 93 F HN 0.119 8.373 8.300 -0.077 0.000 0.447 94 H N -3.225 115.858 119.070 0.021 0.000 2.943 94 H HA 0.800 nan 4.556 nan 0.000 0.323 94 H C -2.710 172.369 175.328 -0.416 0.000 1.296 94 H CA -1.799 54.108 56.048 -0.234 0.000 1.155 94 H CB 3.541 33.196 29.762 -0.178 0.000 1.882 94 H HN 0.522 8.444 8.280 -0.596 0.000 0.553 95 F N -3.280 116.577 119.950 -0.155 0.000 2.611 95 F HA 0.544 nan 4.527 nan 0.000 0.324 95 F C -0.828 174.965 175.800 -0.011 0.000 1.061 95 F CA -1.439 56.573 58.000 0.021 0.000 0.954 95 F CB 3.848 42.941 39.000 0.155 0.000 1.301 95 F HN 0.098 8.404 8.300 0.010 0.000 0.482 96 H N -1.125 118.237 119.070 0.487 0.000 2.840 96 H HA 0.540 nan 4.556 nan 0.000 0.340 96 H C -1.933 173.677 175.328 0.471 0.000 1.004 96 H CA -0.491 55.717 56.048 0.266 0.000 1.288 96 H CB 2.530 32.420 29.762 0.213 0.000 1.607 96 H HN 0.064 8.736 8.280 0.654 0.000 0.522 97 W N 1.172 122.715 121.300 0.405 0.000 3.060 97 W HA 0.697 nan 4.660 nan 0.000 0.346 97 W C -2.581 174.165 176.519 0.378 0.000 1.194 97 W CA -1.930 55.630 57.345 0.358 0.000 1.105 97 W CB 1.915 31.616 29.460 0.402 0.000 1.487 97 W HN 0.809 9.160 8.180 -0.311 -0.357 0.592 98 G N -3.605 105.513 108.800 0.530 0.000 2.788 98 G HA2 0.488 nan 3.960 nan 0.000 0.293 98 G HA3 0.488 nan 3.960 nan 0.000 0.293 98 G C -0.963 174.187 174.900 0.416 0.000 1.305 98 G CA -1.800 43.570 45.100 0.450 0.000 1.005 98 G HN -0.437 8.186 8.290 0.555 0.000 0.496 99 S N -1.424 114.473 115.700 0.329 0.000 2.562 99 S HA -0.035 nan 4.470 nan 0.000 0.221 99 S C 0.064 174.776 174.600 0.187 0.000 0.975 99 S CA 1.590 59.938 58.200 0.248 0.000 0.918 99 S CB 0.468 63.790 63.200 0.203 0.000 0.772 99 S HN -0.120 8.739 8.310 0.349 -0.340 0.531 100 L N -1.538 119.793 121.223 0.180 0.000 2.376 100 L HA 0.240 nan 4.340 nan 0.000 0.258 100 L C -0.394 176.536 176.870 0.100 0.000 1.013 100 L CA -1.164 53.747 54.840 0.118 0.000 0.822 100 L CB 3.400 45.519 42.059 0.100 0.000 1.388 100 L HN -0.789 7.505 8.230 0.216 0.065 0.413 101 D N 0.747 121.184 120.400 0.062 0.000 2.348 101 D HA -0.096 nan 4.640 nan 0.000 0.216 101 D C 0.721 177.030 176.300 0.015 0.000 0.970 101 D CA 2.013 56.039 54.000 0.044 0.000 0.889 101 D CB 0.106 40.920 40.800 0.024 0.000 0.912 101 D HN 0.348 8.749 8.370 0.052 0.000 0.524 102 G N -3.399 105.401 108.800 -0.000 0.000 3.523 102 G HA2 0.030 nan 3.960 nan 0.000 0.270 102 G HA3 0.030 nan 3.960 nan 0.000 0.270 102 G C -1.706 173.139 174.900 -0.091 0.000 1.134 102 G CA -0.381 44.689 45.100 -0.051 0.000 0.825 102 G HN -0.288 7.955 8.290 0.022 0.060 0.534 103 Q N -3.637 116.106 119.800 -0.094 0.000 2.578 103 Q HA 0.079 nan 4.340 nan 0.000 0.284 103 Q C -1.933 173.894 176.000 -0.290 0.000 0.960 103 Q CA -0.798 54.840 55.803 -0.274 0.000 0.809 103 Q CB 2.233 30.870 28.738 -0.167 0.000 1.462 103 Q HN -0.836 7.345 8.270 -0.030 0.072 0.392 104 G N -2.185 106.164 108.800 -0.752 0.000 3.345 104 G HA2 -0.194 nan 3.960 nan 0.000 0.199 104 G HA3 -0.194 nan 3.960 nan 0.000 0.199 104 G C -1.026 173.725 174.900 -0.248 0.000 1.057 104 G CA -0.052 44.798 45.100 -0.416 0.000 0.865 104 G HN 0.295 7.816 8.290 -1.282 0.000 0.449 105 S N 1.821 117.440 115.700 -0.134 0.000 2.585 105 S HA -0.021 nan 4.470 nan 0.000 0.273 105 S C 0.177 174.793 174.600 0.026 0.000 1.339 105 S CA -0.069 58.225 58.200 0.156 0.000 1.028 105 S CB 1.008 64.447 63.200 0.400 0.000 0.906 105 S HN -0.459 7.749 8.310 -0.171 0.000 0.528 106 E N 2.325 122.633 120.200 0.181 0.000 2.057 106 E HA -0.101 nan 4.350 nan 0.000 0.190 106 E C 0.186 176.787 176.600 0.001 0.000 0.969 106 E CA 1.389 57.838 56.400 0.082 0.000 0.812 106 E CB 0.737 30.428 29.700 -0.014 0.000 0.777 106 E HN 0.104 8.861 8.360 0.291 -0.223 0.455 107 H N -0.293 118.889 119.070 0.186 0.000 2.615 107 H HA 0.034 nan 4.556 nan 0.000 0.363 107 H C -0.848 174.640 175.328 0.267 0.000 1.148 107 H CA 1.812 57.975 56.048 0.193 0.000 1.401 107 H CB 1.165 31.069 29.762 0.236 0.000 1.461 107 H HN -0.257 8.584 8.280 0.368 -0.341 0.588 108 T N -3.630 111.043 114.554 0.197 0.000 2.893 108 T HA 0.518 nan 4.350 nan 0.000 0.293 108 T C -1.716 172.952 174.700 -0.053 0.000 1.027 108 T CA -1.761 60.349 62.100 0.015 0.000 0.988 108 T CB 2.094 70.929 68.868 -0.054 0.000 1.043 108 T HN -0.255 8.070 8.240 0.142 0.000 0.461 109 V N 2.220 122.053 119.914 -0.135 0.000 2.347 109 V HA 0.432 nan 4.120 nan 0.000 0.280 109 V C 0.149 176.170 176.094 -0.122 0.000 1.021 109 V CA -1.138 61.069 62.300 -0.156 0.000 0.847 109 V CB 0.081 31.863 31.823 -0.069 0.000 0.990 109 V HN 0.190 8.272 8.190 -0.180 0.000 0.444 110 D N 9.963 130.288 120.400 -0.124 0.000 2.772 110 D HA -0.387 nan 4.640 nan 0.000 0.233 110 D C -0.613 175.641 176.300 -0.076 0.000 1.143 110 D CA 1.611 55.565 54.000 -0.077 0.000 0.700 110 D CB -1.588 39.190 40.800 -0.036 0.000 1.076 110 D HN 0.980 9.137 8.370 -0.169 0.111 0.430 111 K N -9.859 110.486 120.400 -0.091 0.000 3.553 111 K HA -0.570 nan 4.320 nan 0.000 0.303 111 K C -1.247 175.282 176.600 -0.118 0.000 1.327 111 K CA 1.238 57.474 56.287 -0.086 0.000 0.983 111 K CB -1.803 30.659 32.500 -0.062 0.000 1.275 111 K HN 0.353 8.807 8.250 -0.102 -0.265 0.453 112 K N 1.262 121.567 120.400 -0.158 0.000 2.258 112 K HA -0.003 nan 4.320 nan 0.000 0.284 112 K C -1.081 175.326 176.600 -0.321 0.000 1.051 112 K CA -0.310 55.828 56.287 -0.248 0.000 0.923 112 K CB 1.088 33.408 32.500 -0.300 0.000 1.046 112 K HN -0.263 7.690 8.250 -0.143 0.211 0.474 113 K N 4.711 124.918 120.400 -0.322 0.000 2.110 113 K HA 0.283 nan 4.320 nan 0.000 0.263 113 K C -0.875 175.488 176.600 -0.396 0.000 0.975 113 K CA -0.897 55.214 56.287 -0.293 0.000 0.895 113 K CB 1.694 34.025 32.500 -0.282 0.000 1.060 113 K HN 0.220 8.298 8.250 -0.286 0.000 0.448 114 Y N 0.872 121.073 120.300 -0.164 0.000 2.534 114 Y HA 0.236 nan 4.550 nan 0.000 0.329 114 Y C 0.183 176.082 175.900 -0.002 0.000 1.154 114 Y CA -0.906 57.153 58.100 -0.069 0.000 1.192 114 Y CB 2.470 40.922 38.460 -0.012 0.000 1.275 114 Y HN 0.451 8.764 8.280 0.055 0.000 0.491 115 A N 0.329 123.281 122.820 0.219 0.000 1.940 115 A HA -0.278 nan 4.320 nan 0.000 0.219 115 A C -1.425 176.313 177.584 0.256 0.000 1.176 115 A CA 2.918 55.059 52.037 0.174 0.000 0.631 115 A CB 0.151 19.239 19.000 0.146 0.000 0.814 115 A HN 0.451 8.765 8.150 0.274 0.000 0.446 116 A N -6.916 116.111 122.820 0.346 0.000 2.557 116 A HA 0.535 nan 4.320 nan 0.000 0.292 116 A C -2.810 175.063 177.584 0.482 0.000 1.139 116 A CA -0.335 51.976 52.037 0.456 0.000 0.665 116 A CB 3.009 22.342 19.000 0.554 0.000 1.285 116 A HN -0.778 7.573 8.150 0.372 0.023 0.433 117 E N -2.114 118.386 120.200 0.501 0.000 2.307 117 E HA 0.588 nan 4.350 nan 0.000 0.280 117 E C -2.348 174.401 176.600 0.248 0.000 0.900 117 E CA -0.825 55.804 56.400 0.381 0.000 0.790 117 E CB 4.374 34.298 29.700 0.373 0.000 1.261 117 E HN -0.033 8.674 8.360 0.578 0.000 0.405 118 L N 6.724 128.046 121.223 0.164 0.000 2.292 118 L HA 0.520 nan 4.340 nan 0.000 0.284 118 L C -2.174 174.690 176.870 -0.011 0.000 1.065 118 L CA -0.764 53.968 54.840 -0.180 0.000 0.806 118 L CB 1.845 43.779 42.059 -0.209 0.000 1.175 118 L HN 0.800 9.153 8.230 0.203 0.000 0.431 119 H N 6.555 125.452 119.070 -0.288 0.000 2.646 119 H HA 0.408 nan 4.556 nan 0.000 0.328 119 H C -1.221 173.954 175.328 -0.254 0.000 0.998 119 H CA -2.296 53.630 56.048 -0.203 0.000 1.225 119 H CB 2.547 32.203 29.762 -0.178 0.000 1.457 119 H HN 0.920 8.890 8.280 -0.517 0.000 0.505 120 L N 4.948 126.181 121.223 0.017 0.000 2.262 120 L HA 0.362 nan 4.340 nan 0.000 0.288 120 L C -1.414 175.421 176.870 -0.059 0.000 1.035 120 L CA -0.488 54.340 54.840 -0.021 0.000 0.820 120 L CB 0.517 42.602 42.059 0.042 0.000 1.204 120 L HN 0.083 8.350 8.230 0.062 0.000 0.424 121 V N 4.980 124.840 119.914 -0.091 0.000 2.465 121 V HA 0.424 nan 4.120 nan 0.000 0.279 121 V C -1.051 174.976 176.094 -0.112 0.000 1.045 121 V CA -0.733 61.577 62.300 0.018 0.000 0.938 121 V CB 0.213 32.159 31.823 0.205 0.000 0.986 121 V HN 0.671 8.836 8.190 -0.041 0.000 0.467 122 H N 4.819 123.992 119.070 0.170 0.000 2.821 122 H HA 0.821 nan 4.556 nan 0.000 0.373 122 H C -1.382 174.185 175.328 0.399 0.000 1.165 122 H CA -1.716 54.465 56.048 0.222 0.000 1.154 122 H CB 3.641 33.480 29.762 0.127 0.000 1.765 122 H HN 0.332 8.828 8.280 0.360 0.000 0.549 123 W N -1.874 119.666 121.300 0.400 0.000 2.819 123 W HA 0.367 nan 4.660 nan 0.000 0.337 123 W C -2.301 174.248 176.519 0.050 0.000 1.077 123 W CA -2.801 54.701 57.345 0.261 0.000 1.226 123 W CB 2.440 32.036 29.460 0.225 0.000 1.419 123 W HN 0.449 8.664 8.180 0.059 0.000 0.502 124 N N 3.682 122.352 118.700 -0.050 0.000 2.440 124 N HA 0.127 nan 4.740 nan 0.000 0.265 124 N C 0.871 176.226 175.510 -0.259 0.000 1.239 124 N CA 0.317 52.972 53.050 -0.659 0.000 0.909 124 N CB 1.213 39.433 38.487 -0.445 0.000 1.066 124 N HN 0.468 8.882 8.380 0.246 0.113 0.474 128 Y N 1.378 121.731 120.300 0.090 0.000 2.457 128 Y HA 0.017 nan 4.550 nan 0.000 0.263 128 Y C 0.718 176.695 175.900 0.128 0.000 1.164 128 Y CA -0.987 57.172 58.100 0.099 0.000 1.274 128 Y CB 0.301 38.808 38.460 0.079 0.000 1.097 128 Y HN -0.432 7.791 8.280 0.026 0.073 0.523 129 G N 0.599 109.592 108.800 0.322 0.000 2.900 129 G HA2 -0.504 nan 3.960 nan 0.000 0.223 129 G HA3 -0.504 nan 3.960 nan 0.000 0.223 129 G C -1.547 173.467 174.900 0.190 0.000 1.293 129 G CA 0.584 45.829 45.100 0.241 0.000 0.792 129 G HN -0.190 8.236 8.290 0.308 0.049 0.527 130 D N -2.757 117.584 120.400 -0.098 0.000 2.615 130 D HA 0.237 nan 4.640 nan 0.000 0.267 130 D C 0.100 175.853 176.300 -0.911 0.000 1.236 130 D CA -1.407 52.211 54.000 -0.637 0.000 0.839 130 D CB 2.024 42.662 40.800 -0.270 0.000 1.380 130 D HN -0.760 7.540 8.370 0.001 0.071 0.433 131 F N 1.374 120.518 119.950 -1.344 0.000 2.126 131 F HA -0.299 nan 4.527 nan 0.000 0.299 131 F C 1.286 176.849 175.800 -0.395 0.000 1.096 131 F CA 3.638 61.083 58.000 -0.925 0.000 1.255 131 F CB 0.625 39.186 39.000 -0.731 0.000 0.997 131 F HN 0.541 8.193 8.300 -1.079 0.000 0.479 132 G N -2.255 106.451 108.800 -0.157 0.000 2.469 132 G HA2 -0.370 nan 3.960 nan 0.000 0.220 132 G HA3 -0.370 nan 3.960 nan 0.000 0.220 132 G C 0.622 175.405 174.900 -0.195 0.000 1.136 132 G CA 2.162 47.189 45.100 -0.121 0.000 0.759 132 G HN -0.032 8.287 8.290 -0.117 -0.099 0.562 133 K N 0.866 121.151 120.400 -0.191 0.000 2.116 133 K HA -0.066 nan 4.320 nan 0.000 0.203 133 K C 2.077 178.517 176.600 -0.266 0.000 1.052 133 K CA 0.909 57.098 56.287 -0.163 0.000 0.952 133 K CB 0.027 32.494 32.500 -0.054 0.000 0.729 133 K HN -0.696 7.494 8.250 -0.201 -0.060 0.446 134 A N 0.375 123.045 122.820 -0.251 0.000 1.940 134 A HA -0.155 nan 4.320 nan 0.000 0.219 134 A C 2.310 179.675 177.584 -0.365 0.000 1.176 134 A CA 3.016 54.901 52.037 -0.253 0.000 0.631 134 A CB -0.566 18.433 19.000 -0.003 0.000 0.814 134 A HN -0.139 7.796 8.150 -0.239 0.072 0.446 135 V N -6.908 112.744 119.914 -0.436 0.000 3.444 135 V HA -0.215 nan 4.120 nan 0.000 0.271 135 V C 0.821 176.770 176.094 -0.241 0.000 1.188 135 V CA 1.885 63.971 62.300 -0.357 0.000 1.168 135 V CB -1.965 29.625 31.823 -0.389 0.000 0.810 135 V HN -0.280 7.589 8.190 -0.516 0.012 0.500 136 Q N -1.648 117.994 119.800 -0.263 0.000 2.247 136 Q HA 0.072 nan 4.340 nan 0.000 0.211 136 Q C -0.211 175.647 176.000 -0.236 0.000 0.861 136 Q CA -0.216 55.463 55.803 -0.206 0.000 0.949 136 Q CB 0.789 29.419 28.738 -0.180 0.000 1.115 136 Q HN 0.066 7.940 8.270 -0.324 0.201 0.507 137 Q N -0.809 118.802 119.800 -0.315 0.000 2.365 137 Q HA 0.485 nan 4.340 nan 0.000 0.269 137 Q C -1.481 174.434 176.000 -0.143 0.000 1.061 137 Q CA -3.610 52.009 55.803 -0.307 0.000 0.816 137 Q CB 0.356 28.673 28.738 -0.702 0.000 1.325 137 Q HN -0.412 7.497 8.270 -0.328 0.165 0.446 138 P HA -0.126 nan 4.420 nan 0.000 0.225 138 P C -1.269 176.053 177.300 0.035 0.000 1.148 138 P CA 2.052 65.150 63.100 -0.002 0.000 0.779 138 P CB 0.211 31.922 31.700 0.018 0.000 0.780 139 D N -5.889 114.559 120.400 0.080 0.000 2.720 139 D HA 0.101 nan 4.640 nan 0.000 0.285 139 D C 0.444 176.909 176.300 0.275 0.000 1.359 139 D CA -1.858 52.245 54.000 0.171 0.000 0.818 139 D CB -1.411 39.511 40.800 0.204 0.000 1.108 139 D HN -0.263 8.097 8.370 0.062 0.047 0.474 140 G N -1.782 107.097 108.800 0.132 0.000 2.464 140 G HA2 -0.050 nan 3.960 nan 0.000 0.217 140 G HA3 -0.050 nan 3.960 nan 0.000 0.217 140 G C -1.110 173.940 174.900 0.251 0.000 1.138 140 G CA 1.050 46.228 45.100 0.130 0.000 0.793 140 G HN -0.228 7.947 8.290 0.031 0.133 0.539 141 L N -2.225 119.126 121.223 0.214 0.000 2.350 141 L HA 0.784 nan 4.340 nan 0.000 0.260 141 L C -2.662 174.235 176.870 0.045 0.000 1.015 141 L CA -1.487 53.489 54.840 0.227 0.000 0.821 141 L CB 4.089 46.188 42.059 0.066 0.000 1.370 141 L HN -0.185 8.119 8.230 0.124 0.000 0.416 142 A N -0.034 122.743 122.820 -0.071 0.000 2.381 142 A HA 0.732 nan 4.320 nan 0.000 0.299 142 A C -2.371 175.035 177.584 -0.296 0.000 1.049 142 A CA -0.946 50.833 52.037 -0.431 0.000 0.715 142 A CB 2.557 21.006 19.000 -0.918 0.000 1.222 142 A HN 0.376 8.617 8.150 0.151 0.000 0.428 143 V N 3.315 122.888 119.914 -0.567 0.000 2.487 143 V HA 0.615 nan 4.120 nan 0.000 0.298 143 V C -1.392 174.462 176.094 -0.400 0.000 1.028 143 V CA -1.359 60.613 62.300 -0.546 0.000 0.860 143 V CB 2.377 33.494 31.823 -1.178 0.000 0.991 143 V HN 0.256 7.996 8.190 -0.750 0.000 0.427 144 L N 6.643 127.799 121.223 -0.112 0.000 2.268 144 L HA 0.530 nan 4.340 nan 0.000 0.289 144 L C -0.592 176.302 176.870 0.041 0.000 1.064 144 L CA -0.915 53.901 54.840 -0.040 0.000 0.824 144 L CB 1.148 43.233 42.059 0.043 0.000 1.202 144 L HN 0.506 8.758 8.230 0.037 0.000 0.433 145 G N 5.180 114.030 108.800 0.085 0.000 2.338 145 G HA2 0.623 nan 3.960 nan 0.000 0.298 145 G HA3 0.623 nan 3.960 nan 0.000 0.298 145 G C -2.452 172.406 174.900 -0.070 0.000 1.140 145 G CA -1.107 44.071 45.100 0.130 0.000 0.860 145 G HN 0.970 9.191 8.290 0.070 0.110 0.470 146 I N 4.042 124.577 120.570 -0.059 0.000 2.478 146 I HA 0.318 nan 4.170 nan 0.000 0.287 146 I C -1.298 174.775 176.117 -0.073 0.000 1.042 146 I CA -1.091 60.150 61.300 -0.098 0.000 1.067 146 I CB 3.820 41.824 38.000 0.006 0.000 1.233 146 I HN 0.544 8.807 8.210 0.088 0.000 0.431 147 F N 5.612 125.576 119.950 0.024 0.000 2.410 147 F HA 0.311 nan 4.527 nan 0.000 0.334 147 F C -0.845 174.930 175.800 -0.041 0.000 1.134 147 F CA -0.015 57.936 58.000 -0.082 0.000 1.227 147 F CB 0.636 39.294 39.000 -0.570 0.000 1.194 147 F HN 0.376 8.576 8.300 -0.166 0.000 0.571 148 L N 0.926 122.323 121.223 0.289 0.000 2.356 148 L HA 0.591 nan 4.340 nan 0.000 0.277 148 L C -1.892 175.137 176.870 0.265 0.000 0.996 148 L CA -0.730 54.256 54.840 0.242 0.000 0.822 148 L CB 2.465 44.695 42.059 0.285 0.000 1.256 148 L HN 0.258 8.724 8.230 0.393 0.000 0.413 149 K N 2.603 123.134 120.400 0.220 0.000 2.281 149 K HA 0.456 nan 4.320 nan 0.000 0.242 149 K C -1.593 175.083 176.600 0.127 0.000 0.971 149 K CA -2.075 54.361 56.287 0.247 0.000 0.834 149 K CB 2.486 35.166 32.500 0.300 0.000 1.181 149 K HN 0.584 8.931 8.250 0.163 0.000 0.435 150 V N 0.729 120.697 119.914 0.090 0.000 2.530 150 V HA 0.401 nan 4.120 nan 0.000 0.282 150 V C 0.071 176.184 176.094 0.033 0.000 1.048 150 V CA 1.126 63.448 62.300 0.036 0.000 0.997 150 V CB -1.009 30.823 31.823 0.015 0.000 0.987 150 V HN 0.523 8.773 8.190 0.100 0.000 0.477 151 G N 7.698 116.509 108.800 0.018 0.000 3.074 151 G HA2 0.301 nan 3.960 nan 0.000 0.127 151 G HA3 0.301 nan 3.960 nan 0.000 0.127 151 G C -2.190 172.714 174.900 0.006 0.000 1.216 151 G CA 0.911 46.021 45.100 0.017 0.000 1.390 151 G HN 0.704 8.894 8.290 0.005 0.103 0.676 152 S N 0.870 116.577 115.700 0.011 0.000 2.617 152 S HA 0.154 nan 4.470 nan 0.000 0.269 152 S C -0.080 174.523 174.600 0.005 0.000 1.292 152 S CA -1.363 56.841 58.200 0.007 0.000 1.010 152 S CB 1.465 64.672 63.200 0.011 0.000 0.944 152 S HN -0.145 8.177 8.310 0.019 0.000 0.536 153 A N 0.196 123.016 122.820 0.001 0.000 2.425 153 A HA 0.019 nan 4.320 nan 0.000 0.249 153 A C -0.831 176.766 177.584 0.021 0.000 1.084 153 A CA 0.236 52.273 52.037 0.001 0.000 0.781 153 A CB 0.537 19.535 19.000 -0.003 0.000 1.019 153 A HN 0.159 8.309 8.150 0.000 0.000 0.490 154 K N 4.311 124.731 120.400 0.033 0.000 2.268 154 K HA 0.404 nan 4.320 nan 0.000 0.276 154 K C -1.259 175.388 176.600 0.078 0.000 1.080 154 K CA -3.606 52.718 56.287 0.062 0.000 0.910 154 K CB 0.005 32.559 32.500 0.090 0.000 1.163 154 K HN -0.271 8.276 8.250 0.019 -0.285 0.465 155 P HA -0.206 nan 4.420 nan 0.000 0.216 155 P C 1.003 178.376 177.300 0.123 0.000 1.150 155 P CA 2.328 65.474 63.100 0.077 0.000 0.843 155 P CB 0.169 31.903 31.700 0.055 0.000 0.787 156 G N -3.434 105.450 108.800 0.140 0.000 2.509 156 G HA2 -0.149 nan 3.960 nan 0.000 0.218 156 G HA3 -0.149 nan 3.960 nan 0.000 0.218 156 G C 0.424 175.555 174.900 0.384 0.000 1.124 156 G CA 0.996 46.221 45.100 0.208 0.000 0.776 156 G HN 0.285 8.621 8.290 0.114 0.022 0.547 157 L N -0.822 120.584 121.223 0.306 0.000 2.354 157 L HA 0.223 nan 4.340 nan 0.000 0.212 157 L C 0.993 178.018 176.870 0.258 0.000 1.091 157 L CA 0.815 55.856 54.840 0.335 0.000 0.828 157 L CB 0.314 42.512 42.059 0.232 0.000 0.973 157 L HN -0.352 7.844 8.230 0.215 0.163 0.461 158 Q N -0.260 119.654 119.800 0.190 0.000 2.112 158 Q HA -0.446 nan 4.340 nan 0.000 0.206 158 Q C 1.705 177.806 176.000 0.169 0.000 0.987 158 Q CA 3.150 59.033 55.803 0.133 0.000 0.858 158 Q CB -0.780 28.016 28.738 0.097 0.000 0.905 158 Q HN -0.539 7.838 8.270 0.179 0.000 0.420 159 K N -1.043 119.520 120.400 0.272 0.000 2.103 159 K HA -0.295 nan 4.320 nan 0.000 0.207 159 K C 2.296 179.132 176.600 0.393 0.000 1.048 159 K CA 3.252 59.737 56.287 0.330 0.000 0.930 159 K CB -0.168 32.592 32.500 0.433 0.000 0.716 159 K HN -0.138 8.289 8.250 0.318 0.013 0.444 160 V N -0.236 119.868 119.914 0.316 0.000 2.307 160 V HA -0.307 nan 4.120 nan 0.000 0.245 160 V C 2.120 178.128 176.094 -0.142 0.000 1.045 160 V CA 3.497 65.802 62.300 0.008 0.000 1.024 160 V CB -0.385 31.485 31.823 0.078 0.000 0.651 160 V HN -0.530 7.765 8.190 0.347 0.103 0.449 161 V N -0.642 119.258 119.914 -0.023 0.000 2.287 161 V HA -0.533 nan 4.120 nan 0.000 0.248 161 V C 2.302 178.336 176.094 -0.100 0.000 1.053 161 V CA 4.128 66.383 62.300 -0.076 0.000 1.027 161 V CB -1.012 30.796 31.823 -0.024 0.000 0.646 161 V HN -0.265 7.898 8.190 0.078 0.073 0.447 162 D N -0.345 120.039 120.400 -0.028 0.000 2.116 162 D HA -0.297 nan 4.640 nan 0.000 0.193 162 D C 2.714 178.978 176.300 -0.060 0.000 0.998 162 D CA 3.575 57.561 54.000 -0.022 0.000 0.836 162 D CB -0.583 40.236 40.800 0.032 0.000 0.951 162 D HN 0.073 8.458 8.370 0.025 0.000 0.449 163 V N -0.107 119.763 119.914 -0.074 0.000 3.078 163 V HA -0.167 nan 4.120 nan 0.000 0.265 163 V C 1.535 177.491 176.094 -0.229 0.000 1.122 163 V CA 1.465 63.690 62.300 -0.125 0.000 1.141 163 V CB -0.676 31.072 31.823 -0.126 0.000 0.735 163 V HN -0.404 7.763 8.190 -0.038 0.000 0.498 164 L N -0.963 120.080 121.223 -0.299 0.000 2.261 164 L HA -0.430 nan 4.340 nan 0.000 0.216 164 L C 2.308 179.045 176.870 -0.221 0.000 1.114 164 L CA 2.512 57.139 54.840 -0.354 0.000 0.777 164 L CB -1.038 40.758 42.059 -0.438 0.000 0.910 164 L HN -0.424 7.475 8.230 -0.280 0.163 0.440 165 D N 0.111 120.418 120.400 -0.154 0.000 2.117 165 D HA -0.221 nan 4.640 nan 0.000 0.197 165 D C 2.387 178.632 176.300 -0.093 0.000 0.987 165 D CA 3.147 57.085 54.000 -0.104 0.000 0.829 165 D CB -0.548 40.208 40.800 -0.074 0.000 0.961 165 D HN -0.550 7.683 8.370 -0.149 0.047 0.460 166 S N -2.068 113.573 115.700 -0.099 0.000 2.453 166 S HA -0.163 nan 4.470 nan 0.000 0.231 166 S C 0.445 174.992 174.600 -0.088 0.000 1.005 166 S CA 2.183 60.335 58.200 -0.081 0.000 0.949 166 S CB 0.647 63.805 63.200 -0.070 0.000 0.774 166 S HN -0.183 7.956 8.310 -0.112 0.104 0.510 167 I N -6.079 114.418 120.570 -0.121 0.000 3.283 167 I HA 0.390 nan 4.170 nan 0.000 0.342 167 I C -0.547 175.511 176.117 -0.098 0.000 1.510 167 I CA -1.937 59.298 61.300 -0.109 0.000 1.006 167 I CB -0.024 37.895 38.000 -0.135 0.000 1.596 167 I HN -0.877 7.095 8.210 -0.152 0.147 0.509 168 K N 1.515 121.865 120.400 -0.083 0.000 2.063 168 K HA -0.321 nan 4.320 nan 0.000 0.208 168 K C -0.976 175.599 176.600 -0.043 0.000 1.048 168 K CA 2.927 59.174 56.287 -0.067 0.000 0.928 168 K CB 0.467 32.934 32.500 -0.054 0.000 0.713 168 K HN -0.416 7.727 8.250 -0.079 0.059 0.442 169 T N -8.220 106.314 114.554 -0.035 0.000 2.945 169 T HA 0.321 nan 4.350 nan 0.000 0.286 169 T C -0.834 173.852 174.700 -0.024 0.000 1.025 169 T CA -3.400 58.688 62.100 -0.020 0.000 1.039 169 T CB 2.441 71.300 68.868 -0.014 0.000 1.068 169 T HN -0.878 7.338 8.240 -0.040 0.000 0.497 170 K N 2.445 122.835 120.400 -0.017 0.000 2.491 170 K HA -0.571 nan 4.320 nan 0.000 0.279 170 K C 1.176 177.750 176.600 -0.043 0.000 1.026 170 K CA 1.411 57.676 56.287 -0.037 0.000 1.070 170 K CB -0.023 32.453 32.500 -0.041 0.000 0.887 170 K HN 0.283 8.424 8.250 -0.001 0.108 0.481 171 G N 6.770 115.539 108.800 -0.052 0.000 2.258 171 G HA2 -0.404 nan 3.960 nan 0.000 0.233 171 G HA3 -0.404 nan 3.960 nan 0.000 0.233 171 G C -0.329 174.547 174.900 -0.040 0.000 1.006 171 G CA -0.125 44.948 45.100 -0.045 0.000 0.620 171 G HN 0.541 8.795 8.290 -0.059 0.000 0.511 172 K N 2.131 122.507 120.400 -0.041 0.000 2.326 172 K HA 0.073 nan 4.320 nan 0.000 0.275 172 K C -1.222 175.346 176.600 -0.052 0.000 1.018 172 K CA 0.740 57.001 56.287 -0.044 0.000 0.962 172 K CB 0.921 33.392 32.500 -0.048 0.000 0.953 172 K HN -0.176 7.971 8.250 -0.041 0.078 0.475 173 S N -0.329 115.340 115.700 -0.051 0.000 2.588 173 S HA 0.865 nan 4.470 nan 0.000 0.275 173 S C -1.707 172.861 174.600 -0.054 0.000 1.130 173 S CA -1.871 56.294 58.200 -0.058 0.000 0.855 173 S CB 3.450 66.621 63.200 -0.048 0.000 1.116 173 S HN -0.027 8.257 8.310 -0.045 0.000 0.472 174 A N -0.343 122.442 122.820 -0.058 0.000 2.556 174 A HA 0.266 nan 4.320 nan 0.000 0.294 174 A C -2.559 175.028 177.584 0.005 0.000 1.091 174 A CA -0.828 51.191 52.037 -0.030 0.000 0.704 174 A CB 3.081 22.056 19.000 -0.040 0.000 1.300 174 A HN 0.747 8.852 8.150 -0.075 0.000 0.406 175 D N 0.212 120.632 120.400 0.034 0.000 2.389 175 D HA 0.154 nan 4.640 nan 0.000 0.247 175 D C -1.226 175.171 176.300 0.161 0.000 1.128 175 D CA 0.604 54.638 54.000 0.057 0.000 0.884 175 D CB 0.365 41.182 40.800 0.030 0.000 1.194 175 D HN 0.064 8.449 8.370 0.025 0.000 0.441 176 F N 4.543 124.441 119.950 -0.086 0.000 2.794 176 F HA 0.225 nan 4.527 nan 0.000 0.353 176 F C -1.434 174.325 175.800 -0.069 0.000 1.371 176 F CA -0.673 57.275 58.000 -0.088 0.000 1.173 176 F CB 2.394 41.301 39.000 -0.156 0.000 1.693 176 F HN 0.513 8.755 8.300 0.116 0.128 0.606 177 T N -0.500 113.975 114.554 -0.131 0.000 2.862 177 T HA 0.176 nan 4.350 nan 0.000 0.276 177 T C -0.063 174.542 174.700 -0.159 0.000 0.974 177 T CA -1.793 60.239 62.100 -0.114 0.000 0.966 177 T CB 1.949 70.783 68.868 -0.056 0.000 1.072 177 T HN -0.257 7.924 8.240 -0.097 0.000 0.538 178 N N -2.320 116.338 118.700 -0.071 0.000 2.721 178 N HA -0.524 nan 4.740 nan 0.000 0.249 178 N C -1.371 174.115 175.510 -0.040 0.000 1.072 178 N CA 1.553 54.575 53.050 -0.046 0.000 0.710 178 N CB -1.071 37.384 38.487 -0.054 0.000 0.993 178 N HN 0.390 8.745 8.380 -0.041 0.000 0.547 179 F N 1.297 121.153 119.950 -0.157 0.000 2.410 179 F HA 0.015 nan 4.527 nan 0.000 0.349 179 F C -1.872 174.009 175.800 0.136 0.000 1.117 179 F CA -0.458 57.494 58.000 -0.081 0.000 1.104 179 F CB 1.148 40.069 39.000 -0.132 0.000 1.122 179 F HN -0.269 8.058 8.300 0.071 0.016 0.483 180 D N 8.171 128.125 120.400 -0.744 0.000 2.396 180 D HA 0.345 nan 4.640 nan 0.000 0.225 180 D C -0.185 175.736 176.300 -0.632 0.000 1.121 180 D CA -4.292 49.436 54.000 -0.454 0.000 0.853 180 D CB 1.203 41.842 40.800 -0.268 0.000 1.043 180 D HN 0.191 8.035 8.370 -0.875 0.000 0.500 181 P HA -0.080 nan 4.420 nan 0.000 0.225 181 P C 1.237 178.541 177.300 0.008 0.000 1.148 181 P CA 1.086 64.171 63.100 -0.026 0.000 0.779 181 P CB 0.274 31.917 31.700 -0.095 0.000 0.780 182 R N -1.158 119.366 120.500 0.042 0.000 2.241 182 R HA -0.201 nan 4.340 nan 0.000 0.224 182 R C 2.546 178.859 176.300 0.022 0.000 1.101 182 R CA 2.585 58.736 56.100 0.083 0.000 0.995 182 R CB -0.609 29.726 30.300 0.059 0.000 0.870 182 R HN -0.465 7.986 8.270 0.001 -0.180 0.463 183 G N -1.947 106.837 108.800 -0.026 0.000 2.920 183 G HA2 -0.061 nan 3.960 nan 0.000 0.208 183 G HA3 -0.061 nan 3.960 nan 0.000 0.208 183 G C -0.708 174.236 174.900 0.073 0.000 1.159 183 G CA 0.911 46.017 45.100 0.009 0.000 0.784 183 G HN -0.389 7.786 8.290 -0.104 0.054 0.535 184 L N -2.250 119.022 121.223 0.082 0.000 2.728 184 L HA 0.233 nan 4.340 nan 0.000 0.238 184 L C -0.657 176.253 176.870 0.067 0.000 1.143 184 L CA -0.934 53.969 54.840 0.105 0.000 0.937 184 L CB 0.069 42.187 42.059 0.099 0.000 1.225 184 L HN -0.568 7.635 8.230 0.058 0.062 0.507 185 L N -0.022 121.231 121.223 0.049 0.000 2.375 185 L HA 0.331 nan 4.340 nan 0.000 0.271 185 L C -1.718 175.162 176.870 0.017 0.000 1.107 185 L CA -2.435 52.421 54.840 0.027 0.000 0.806 185 L CB 0.065 42.130 42.059 0.009 0.000 1.146 185 L HN -1.047 7.151 8.230 0.049 0.061 0.447 186 P HA 0.124 nan 4.420 nan 0.000 0.279 186 P C -0.980 176.309 177.300 -0.019 0.000 1.282 186 P CA -0.976 62.123 63.100 -0.002 0.000 0.788 186 P CB 0.791 32.486 31.700 -0.009 0.000 1.139 187 E N -1.941 118.245 120.200 -0.025 0.000 2.047 187 E HA -0.173 nan 4.350 nan 0.000 0.191 187 E C 0.072 176.643 176.600 -0.049 0.000 0.987 187 E CA 1.502 57.882 56.400 -0.033 0.000 0.799 187 E CB 0.415 30.096 29.700 -0.031 0.000 0.752 187 E HN 0.054 8.709 8.360 -0.020 -0.307 0.449 188 S N -1.479 114.182 115.700 -0.066 0.000 2.586 188 S HA 0.011 nan 4.470 nan 0.000 0.274 188 S C 0.057 174.609 174.600 -0.081 0.000 1.281 188 S CA -0.902 57.245 58.200 -0.089 0.000 1.035 188 S CB 0.856 63.972 63.200 -0.140 0.000 0.962 188 S HN -0.537 8.126 8.310 -0.065 -0.392 0.512 189 L N 3.787 124.971 121.223 -0.064 0.000 2.769 189 L HA 0.215 nan 4.340 nan 0.000 0.240 189 L C -0.322 176.577 176.870 0.048 0.000 1.163 189 L CA -1.324 53.507 54.840 -0.016 0.000 0.962 189 L CB 0.029 42.082 42.059 -0.010 0.000 1.258 189 L HN 0.265 8.455 8.230 -0.066 0.000 0.513 190 D N -0.218 120.122 120.400 -0.100 0.000 2.472 190 D HA 0.015 nan 4.640 nan 0.000 0.237 190 D C -1.023 175.199 176.300 -0.129 0.000 1.141 190 D CA 1.995 55.869 54.000 -0.210 0.000 0.875 190 D CB 0.665 41.101 40.800 -0.606 0.000 1.192 190 D HN -0.653 7.552 8.370 -0.161 0.068 0.450 191 Y N -2.496 117.772 120.300 -0.052 0.000 2.689 191 Y HA 0.878 nan 4.550 nan 0.000 0.333 191 Y C -2.376 173.591 175.900 0.111 0.000 1.190 191 Y CA -2.207 55.889 58.100 -0.006 0.000 1.063 191 Y CB 3.103 41.584 38.460 0.035 0.000 1.294 191 Y HN 0.455 8.495 8.280 -0.401 0.000 0.466 192 W N -2.518 119.058 121.300 0.460 0.000 2.761 192 W HA 0.621 nan 4.660 nan 0.000 0.340 192 W C -1.586 175.179 176.519 0.411 0.000 1.072 192 W CA -1.256 56.287 57.345 0.331 0.000 1.215 192 W CB 4.152 33.777 29.460 0.275 0.000 1.420 192 W HN 0.717 9.312 8.180 0.691 0.000 0.519 193 T N 2.557 117.467 114.554 0.594 0.000 2.894 193 T HA 0.834 nan 4.350 nan 0.000 0.309 193 T C -2.702 172.254 174.700 0.426 0.000 1.208 193 T CA -1.163 61.197 62.100 0.433 0.000 1.016 193 T CB 2.495 71.571 68.868 0.346 0.000 1.192 193 T HN 0.580 9.138 8.240 0.531 0.000 0.491 194 Y N -0.559 119.865 120.300 0.206 0.000 2.638 194 Y HA 0.542 nan 4.550 nan 0.000 0.334 194 Y C -3.684 172.333 175.900 0.195 0.000 1.182 194 Y CA -2.146 56.054 58.100 0.167 0.000 1.102 194 Y CB 0.328 38.873 38.460 0.141 0.000 1.343 194 Y HN 0.157 8.462 8.280 0.042 0.000 0.463 195 P HA 0.393 nan 4.420 nan 0.000 0.281 195 P C -1.268 176.098 177.300 0.110 0.000 1.252 195 P CA -0.588 62.533 63.100 0.035 0.000 0.778 195 P CB 0.483 32.242 31.700 0.098 0.000 0.895 196 G N 2.146 111.011 108.800 0.109 0.000 3.003 196 G HA2 0.726 nan 3.960 nan 0.000 0.243 196 G HA3 0.726 nan 3.960 nan 0.000 0.243 196 G C -2.662 172.406 174.900 0.280 0.000 1.176 196 G CA -0.354 44.920 45.100 0.289 0.000 0.812 196 G HN 0.966 9.187 8.290 0.062 0.106 0.584 197 S N -1.818 114.111 115.700 0.382 0.000 2.806 197 S HA 0.870 nan 4.470 nan 0.000 0.306 197 S C -0.659 174.176 174.600 0.391 0.000 1.167 197 S CA -1.616 56.749 58.200 0.275 0.000 0.847 197 S CB 3.282 66.581 63.200 0.164 0.000 1.216 197 S HN 0.143 8.732 8.310 0.466 0.000 0.532 198 L N -1.008 120.344 121.223 0.216 0.000 2.436 198 L HA 0.041 nan 4.340 nan 0.000 0.265 198 L C -0.061 176.930 176.870 0.202 0.000 1.168 198 L CA 0.606 55.585 54.840 0.232 0.000 0.815 198 L CB 0.673 42.775 42.059 0.071 0.000 1.109 198 L HN -0.170 8.131 8.230 0.118 0.000 0.462 199 T N -6.853 107.863 114.554 0.269 0.000 3.107 199 T HA 0.108 nan 4.350 nan 0.000 0.249 199 T C -0.393 174.385 174.700 0.130 0.000 1.096 199 T CA 0.324 62.549 62.100 0.208 0.000 1.012 199 T CB 0.045 69.045 68.868 0.221 0.000 0.977 199 T HN 0.061 8.535 8.240 0.390 0.000 0.527 200 T N -3.838 110.642 114.554 -0.124 0.000 2.924 200 T HA 0.476 nan 4.350 nan 0.000 0.291 200 T C -3.034 171.025 174.700 -1.069 0.000 1.045 200 T CA -3.381 58.291 62.100 -0.713 0.000 1.015 200 T CB 0.886 69.447 68.868 -0.512 0.000 1.103 200 T HN -0.624 7.531 8.240 -0.046 0.057 0.496 201 P HA 0.165 nan 4.420 nan 0.000 0.268 201 P C -1.316 175.298 177.300 -1.143 0.000 1.208 201 P CA -1.678 60.293 63.100 -1.881 0.000 0.777 201 P CB -0.213 29.820 31.700 -2.778 0.000 0.875 202 P HA -0.019 nan 4.420 nan 0.000 0.247 202 P C -0.503 176.480 177.300 -0.528 0.000 1.225 202 P CA 0.027 62.641 63.100 -0.809 0.000 0.768 202 P CB 0.082 31.628 31.700 -0.256 0.000 1.020 203 L N -4.408 116.531 121.223 -0.474 0.000 3.839 203 L HA -0.435 nan 4.340 nan 0.000 0.416 203 L C -0.479 176.344 176.870 -0.078 0.000 1.195 203 L CA 0.412 55.118 54.840 -0.223 0.000 0.946 203 L CB -1.979 39.971 42.059 -0.181 0.000 1.891 203 L HN -0.288 7.432 8.230 -0.560 0.174 0.963 204 L N -3.216 117.963 121.223 -0.074 0.000 2.490 204 L HA -0.065 nan 4.340 nan 0.000 0.274 204 L C 0.554 177.430 176.870 0.010 0.000 1.201 204 L CA 0.201 55.022 54.840 -0.031 0.000 0.869 204 L CB 0.472 42.498 42.059 -0.055 0.000 1.123 204 L HN -0.548 7.588 8.230 -0.116 0.024 0.484 205 E N 3.896 124.107 120.200 0.020 0.000 2.028 205 E HA -0.004 nan 4.350 nan 0.000 0.275 205 E C -1.007 175.605 176.600 0.019 0.000 1.171 205 E CA 0.631 57.058 56.400 0.045 0.000 1.186 205 E CB -1.378 28.355 29.700 0.054 0.000 1.256 205 E HN 0.267 8.633 8.360 0.010 0.000 0.474 206 C N -0.546 118.756 119.300 0.004 0.000 3.386 206 C HA 0.357 nan 4.460 nan 0.000 0.279 206 C C -1.106 173.869 174.990 -0.025 0.000 1.508 206 C CA -0.820 58.184 59.018 -0.024 0.000 1.801 206 C CB 0.771 28.467 27.740 -0.073 0.000 2.798 206 C HN -0.082 8.116 8.230 0.018 0.043 0.605 207 V N 1.108 121.004 119.914 -0.031 0.000 2.513 207 V HA 0.413 nan 4.120 nan 0.000 0.299 207 V C -1.449 174.526 176.094 -0.197 0.000 1.035 207 V CA -1.031 61.175 62.300 -0.157 0.000 0.889 207 V CB 2.000 33.639 31.823 -0.308 0.000 0.988 207 V HN -0.364 7.839 8.190 0.021 0.000 0.440 208 T N 7.892 122.270 114.554 -0.294 0.000 2.781 208 T HA 0.474 nan 4.350 nan 0.000 0.305 208 T C -1.140 173.311 174.700 -0.415 0.000 1.001 208 T CA -0.181 61.754 62.100 -0.275 0.000 0.950 208 T CB -0.018 68.698 68.868 -0.253 0.000 0.955 208 T HN 0.343 8.397 8.240 -0.309 0.000 0.471 209 W N 7.872 128.928 121.300 -0.407 0.000 2.345 209 W HA 0.269 nan 4.660 nan 0.000 0.308 209 W C -0.478 175.888 176.519 -0.255 0.000 1.273 209 W CA -0.743 56.368 57.345 -0.391 0.000 1.243 209 W CB 0.796 29.884 29.460 -0.619 0.000 1.260 209 W HN 0.607 8.637 8.180 -0.250 0.000 0.509 210 I N 5.856 126.424 120.570 -0.005 0.000 2.428 210 I HA 0.366 nan 4.170 nan 0.000 0.279 210 I C -1.428 174.745 176.117 0.093 0.000 1.040 210 I CA -0.645 60.643 61.300 -0.020 0.000 1.171 210 I CB 0.113 37.939 38.000 -0.289 0.000 1.312 210 I HN 0.790 8.940 8.210 -0.099 0.000 0.470 211 V N 7.913 127.966 119.914 0.233 0.000 2.394 211 V HA 0.540 nan 4.120 nan 0.000 0.282 211 V C -0.643 175.636 176.094 0.309 0.000 1.031 211 V CA -1.428 60.982 62.300 0.183 0.000 0.881 211 V CB 0.299 32.206 31.823 0.139 0.000 0.982 211 V HN 0.677 9.076 8.190 0.350 0.000 0.451 212 L N 6.201 127.506 121.223 0.136 0.000 2.417 212 L HA 0.105 nan 4.340 nan 0.000 0.268 212 L C -0.207 176.737 176.870 0.124 0.000 1.158 212 L CA 0.102 55.002 54.840 0.099 0.000 0.819 212 L CB -0.129 41.940 42.059 0.017 0.000 1.112 212 L HN 0.258 8.496 8.230 0.015 0.000 0.458 213 K N 3.074 123.366 120.400 -0.181 0.000 2.062 213 K HA -0.183 nan 4.320 nan 0.000 0.205 213 K C 0.080 176.626 176.600 -0.089 0.000 1.051 213 K CA 1.692 57.745 56.287 -0.389 0.000 0.941 213 K CB 0.537 32.434 32.500 -1.004 0.000 0.719 213 K HN 0.365 8.468 8.250 -0.246 0.000 0.440 214 E N -0.451 119.684 120.200 -0.108 0.000 2.130 214 E HA 0.180 nan 4.350 nan 0.000 0.284 214 E C -2.008 174.603 176.600 0.018 0.000 1.018 214 E CA -3.092 53.279 56.400 -0.047 0.000 0.817 214 E CB 0.863 30.512 29.700 -0.084 0.000 1.078 214 E HN -0.128 8.146 8.360 -0.143 0.000 0.396 215 P HA 0.305 nan 4.420 nan 0.000 0.282 215 P C -0.943 176.381 177.300 0.040 0.000 1.259 215 P CA -0.905 62.210 63.100 0.024 0.000 0.826 215 P CB 1.274 32.900 31.700 -0.124 0.000 1.064 216 I N -4.000 116.610 120.570 0.067 0.000 2.676 216 I HA 0.457 nan 4.170 nan 0.000 0.309 216 I C -1.342 174.828 176.117 0.089 0.000 0.990 216 I CA -1.616 59.729 61.300 0.075 0.000 1.168 216 I CB 1.897 39.954 38.000 0.095 0.000 1.343 216 I HN 0.441 8.702 8.210 0.084 0.000 0.482 217 S N 1.309 117.054 115.700 0.075 0.000 2.472 217 S HA 0.741 nan 4.470 nan 0.000 0.303 217 S C -0.452 174.178 174.600 0.050 0.000 1.099 217 S CA -1.429 56.813 58.200 0.070 0.000 1.077 217 S CB 1.595 64.830 63.200 0.058 0.000 1.031 217 S HN -0.190 8.158 8.310 0.064 0.000 0.487 218 V N -3.863 116.068 119.914 0.029 0.000 3.046 218 V HA 0.787 nan 4.120 nan 0.000 0.316 218 V C -0.752 175.316 176.094 -0.044 0.000 1.104 218 V CA -3.278 59.011 62.300 -0.018 0.000 1.006 218 V CB 3.405 35.188 31.823 -0.068 0.000 1.058 218 V HN 0.709 8.922 8.190 0.037 0.000 0.440 219 S N 0.697 116.357 115.700 -0.067 0.000 2.614 219 S HA 0.291 nan 4.470 nan 0.000 0.265 219 S C 0.780 175.320 174.600 -0.100 0.000 1.303 219 S CA -0.275 57.886 58.200 -0.066 0.000 1.000 219 S CB 1.593 64.760 63.200 -0.056 0.000 0.935 219 S HN 0.255 8.886 8.310 -0.072 -0.364 0.551 220 S N 1.685 117.342 115.700 -0.073 0.000 2.359 220 S HA -0.383 nan 4.470 nan 0.000 0.224 220 S C 1.459 175.992 174.600 -0.112 0.000 1.035 220 S CA 3.661 61.814 58.200 -0.078 0.000 1.018 220 S CB -0.474 62.699 63.200 -0.045 0.000 0.876 220 S HN 0.775 9.054 8.310 -0.051 0.000 0.448 221 E N -1.614 118.526 120.200 -0.101 0.000 2.268 221 E HA -0.265 nan 4.350 nan 0.000 0.195 221 E C 1.916 178.412 176.600 -0.173 0.000 0.995 221 E CA 2.404 58.737 56.400 -0.111 0.000 0.836 221 E CB -1.466 28.188 29.700 -0.076 0.000 0.763 221 E HN 0.307 8.619 8.360 -0.080 0.000 0.491 222 Q N 0.160 119.830 119.800 -0.216 0.000 2.020 222 Q HA -0.180 nan 4.340 nan 0.000 0.198 222 Q C 2.618 178.235 176.000 -0.639 0.000 0.974 222 Q CA 2.626 58.234 55.803 -0.325 0.000 0.829 222 Q CB 0.143 28.718 28.738 -0.273 0.000 0.894 222 Q HN -0.625 7.393 8.270 -0.178 0.145 0.433 223 V N 0.386 119.911 119.914 -0.648 0.000 2.809 223 V HA -0.208 nan 4.120 nan 0.000 0.256 223 V C 1.522 177.313 176.094 -0.505 0.000 1.080 223 V CA 2.609 64.379 62.300 -0.884 0.000 1.102 223 V CB -0.520 31.017 31.823 -0.475 0.000 0.705 223 V HN -0.580 7.353 8.190 -0.429 0.000 0.475 224 L N -0.095 120.950 121.223 -0.296 0.000 2.046 224 L HA -0.294 nan 4.340 nan 0.000 0.208 224 L C 1.570 178.362 176.870 -0.131 0.000 1.077 224 L CA 3.115 57.865 54.840 -0.150 0.000 0.747 224 L CB -0.313 41.681 42.059 -0.108 0.000 0.896 224 L HN -0.316 7.619 8.230 -0.286 0.123 0.432 225 K N -2.349 117.950 120.400 -0.167 0.000 2.209 225 K HA -0.290 nan 4.320 nan 0.000 0.204 225 K C 2.911 179.472 176.600 -0.065 0.000 1.048 225 K CA 2.419 58.641 56.287 -0.108 0.000 0.940 225 K CB -0.819 31.614 32.500 -0.113 0.000 0.729 225 K HN -0.539 7.575 8.250 -0.225 0.000 0.451 226 F N -1.023 118.643 119.950 -0.473 0.000 2.102 226 F HA -0.243 nan 4.527 nan 0.000 0.298 226 F C 1.950 177.488 175.800 -0.438 0.000 1.105 226 F CA 1.534 59.048 58.000 -0.810 0.000 1.239 226 F CB -1.164 36.953 39.000 -1.471 0.000 0.991 226 F HN -0.851 7.204 8.300 -0.174 0.141 0.474 227 R N -2.614 117.897 120.500 0.018 0.000 2.328 227 R HA -0.226 nan 4.340 nan 0.000 0.207 227 R C 0.411 176.785 176.300 0.123 0.000 1.056 227 R CA 1.966 58.198 56.100 0.220 0.000 1.016 227 R CB -0.589 29.818 30.300 0.179 0.000 0.872 227 R HN -0.459 7.783 8.270 -0.048 0.000 0.471 228 K N -2.449 117.975 120.400 0.039 0.000 2.387 228 K HA -0.045 nan 4.320 nan 0.000 0.198 228 K C -0.524 176.069 176.600 -0.011 0.000 1.022 228 K CA -0.073 56.218 56.287 0.007 0.000 1.128 228 K CB 0.378 32.864 32.500 -0.024 0.000 0.853 228 K HN -0.635 7.423 8.250 -0.000 0.192 0.523 229 L N -0.870 120.359 121.223 0.010 0.000 2.479 229 L HA 0.227 nan 4.340 nan 0.000 0.249 229 L C -0.553 176.294 176.870 -0.037 0.000 1.178 229 L CA -0.784 54.049 54.840 -0.013 0.000 0.811 229 L CB 0.964 43.053 42.059 0.050 0.000 1.187 229 L HN -0.642 7.561 8.230 0.067 0.067 0.480 230 N N -1.187 117.485 118.700 -0.045 0.000 2.284 230 N HA 0.332 nan 4.740 nan 0.000 0.300 230 N C -0.581 174.929 175.510 -0.001 0.000 1.047 230 N CA -0.551 52.481 53.050 -0.029 0.000 0.821 230 N CB 2.944 41.437 38.487 0.011 0.000 1.337 230 N HN -0.105 8.256 8.380 -0.033 0.000 0.482 231 F N 1.350 121.317 119.950 0.027 0.000 2.259 231 F HA -0.203 nan 4.527 nan 0.000 0.298 231 F C -0.599 175.173 175.800 -0.046 0.000 1.088 231 F CA 2.592 60.585 58.000 -0.011 0.000 1.358 231 F CB 0.467 39.473 39.000 0.009 0.000 1.040 231 F HN 0.818 9.201 8.300 0.139 0.000 0.505 232 N N -3.745 115.059 118.700 0.175 0.000 2.445 232 N HA 0.032 nan 4.740 nan 0.000 0.264 232 N C 0.062 175.591 175.510 0.032 0.000 1.227 232 N CA -0.369 52.725 53.050 0.075 0.000 0.963 232 N CB 1.346 39.872 38.487 0.065 0.000 1.188 232 N HN -0.912 7.553 8.380 0.187 0.027 0.491 233 G N -2.701 106.104 108.800 0.008 0.000 2.547 233 G HA2 0.112 nan 3.960 nan 0.000 0.291 233 G HA3 0.112 nan 3.960 nan 0.000 0.291 233 G C -1.632 173.266 174.900 -0.002 0.000 1.211 233 G CA -1.543 43.554 45.100 -0.005 0.000 0.950 233 G HN 0.215 8.885 8.290 0.005 -0.377 0.504 234 E N 0.333 120.528 120.200 -0.008 0.000 2.452 234 E HA -0.249 nan 4.350 nan 0.000 0.261 234 E C 0.968 177.565 176.600 -0.005 0.000 0.987 234 E CA 1.101 57.497 56.400 -0.007 0.000 0.926 234 E CB 0.129 29.822 29.700 -0.012 0.000 0.934 234 E HN 0.126 8.478 8.360 -0.013 0.000 0.452 235 G N 6.734 115.533 108.800 -0.002 0.000 2.454 235 G HA2 -0.352 nan 3.960 nan 0.000 0.225 235 G HA3 -0.352 nan 3.960 nan 0.000 0.225 235 G C -0.558 174.343 174.900 0.002 0.000 1.138 235 G CA -0.090 45.010 45.100 -0.001 0.000 0.667 235 G HN 0.511 8.800 8.290 -0.002 0.000 0.512 236 E N 3.034 123.236 120.200 0.003 0.000 2.410 236 E HA 0.137 nan 4.350 nan 0.000 0.255 236 E C -1.944 174.665 176.600 0.014 0.000 1.194 236 E CA -1.020 55.384 56.400 0.007 0.000 0.955 236 E CB -0.181 29.523 29.700 0.007 0.000 0.988 236 E HN -0.454 7.813 8.360 0.002 0.093 0.461 237 P HA 0.016 nan 4.420 nan 0.000 0.268 237 P C -2.006 175.316 177.300 0.037 0.000 1.204 237 P CA 0.064 63.178 63.100 0.024 0.000 0.768 237 P CB 0.517 32.231 31.700 0.024 0.000 0.842 238 E N 2.854 123.077 120.200 0.038 0.000 2.324 238 E HA -0.091 nan 4.350 nan 0.000 0.271 238 E C -1.113 175.531 176.600 0.074 0.000 1.028 238 E CA 0.411 56.840 56.400 0.049 0.000 0.890 238 E CB 0.533 30.256 29.700 0.037 0.000 1.004 238 E HN 0.128 8.507 8.360 0.031 0.000 0.431 239 E N 8.729 128.993 120.200 0.108 0.000 2.325 239 E HA 0.294 nan 4.350 nan 0.000 0.248 239 E C -1.554 175.155 176.600 0.182 0.000 0.912 239 E CA -1.789 54.714 56.400 0.170 0.000 0.782 239 E CB 1.801 31.632 29.700 0.219 0.000 1.264 239 E HN 0.599 9.409 8.360 0.105 -0.388 0.417 240 L N 5.225 126.518 121.223 0.116 0.000 2.601 240 L HA -0.125 nan 4.340 nan 0.000 0.277 240 L C -0.130 176.671 176.870 -0.115 0.000 1.219 240 L CA 0.244 55.105 54.840 0.035 0.000 0.915 240 L CB 0.188 42.288 42.059 0.069 0.000 1.160 240 L HN 0.576 8.875 8.230 0.116 0.000 0.494 241 M N 6.732 126.090 119.600 -0.404 0.000 2.455 241 M HA 0.046 nan 4.480 nan 0.000 0.331 241 M C -2.087 174.025 176.300 -0.315 0.000 1.481 241 M CA 0.440 55.097 55.300 -1.072 0.000 1.362 241 M CB -0.884 31.208 32.600 -0.846 0.000 1.564 241 M HN 0.124 8.179 8.290 -0.212 0.107 0.458 242 V N -2.076 117.713 119.914 -0.208 0.000 3.147 242 V HA 0.557 nan 4.120 nan 0.000 0.306 242 V C -1.129 174.962 176.094 -0.006 0.000 1.209 242 V CA -1.813 60.489 62.300 0.004 0.000 1.023 242 V CB 3.266 35.212 31.823 0.205 0.000 1.059 242 V HN -0.370 7.742 8.190 -0.130 0.000 0.435 243 D N 0.198 120.619 120.400 0.035 0.000 2.699 243 D HA -0.306 nan 4.640 nan 0.000 0.239 243 D C -0.442 175.624 176.300 -0.391 0.000 1.136 243 D CA 1.371 55.399 54.000 0.046 0.000 0.668 243 D CB -1.591 39.224 40.800 0.024 0.000 1.060 243 D HN 0.343 8.758 8.370 0.076 0.000 0.429 244 N N -2.531 115.894 118.700 -0.459 0.000 2.802 244 N HA 0.152 nan 4.740 nan 0.000 0.288 244 N C -1.329 173.817 175.510 -0.607 0.000 1.268 244 N CA -1.471 50.923 53.050 -1.093 0.000 1.035 244 N CB -1.559 36.508 38.487 -0.700 0.000 1.353 244 N HN -0.231 7.923 8.380 -0.376 0.000 0.522 245 W N -4.846 116.264 121.300 -0.317 0.000 2.781 245 W HA 0.499 nan 4.660 nan 0.000 0.345 245 W C -1.714 174.910 176.519 0.174 0.000 1.085 245 W CA -2.525 54.842 57.345 0.036 0.000 1.198 245 W CB 2.105 31.593 29.460 0.048 0.000 1.423 245 W HN -0.405 7.178 8.180 -0.844 0.091 0.532 246 R N 2.594 123.333 120.500 0.399 0.000 2.407 246 R HA 0.420 nan 4.340 nan 0.000 0.303 246 R C -1.890 174.566 176.300 0.260 0.000 0.981 246 R CA -3.082 53.149 56.100 0.218 0.000 0.905 246 R CB 1.084 31.533 30.300 0.247 0.000 1.099 246 R HN -0.155 8.663 8.270 0.381 -0.320 0.459 247 P HA -0.013 nan 4.420 nan 0.000 0.272 247 P C -1.661 175.681 177.300 0.071 0.000 1.223 247 P CA -0.175 63.043 63.100 0.197 0.000 0.784 247 P CB 0.811 32.565 31.700 0.089 0.000 0.923 248 A N 2.022 124.868 122.820 0.043 0.000 2.540 248 A HA -0.074 nan 4.320 nan 0.000 0.239 248 A C -0.850 176.711 177.584 -0.040 0.000 1.061 248 A CA 0.676 52.690 52.037 -0.038 0.000 0.758 248 A CB 0.308 19.277 19.000 -0.052 0.000 0.991 248 A HN 0.137 8.338 8.150 0.084 0.000 0.502 249 Q N 2.216 121.980 119.800 -0.059 0.000 2.226 249 Q HA 0.444 nan 4.340 nan 0.000 0.256 249 Q C -1.767 174.203 176.000 -0.051 0.000 0.962 249 Q CA -3.526 52.253 55.803 -0.040 0.000 0.887 249 Q CB 0.117 28.845 28.738 -0.017 0.000 1.282 249 Q HN 0.470 8.568 8.270 -0.090 0.118 0.449 250 P HA -0.015 nan 4.420 nan 0.000 0.268 250 P C 0.297 177.572 177.300 -0.041 0.000 1.204 250 P CA -0.202 62.874 63.100 -0.040 0.000 0.768 250 P CB 0.882 32.566 31.700 -0.027 0.000 0.842 251 L N 4.081 125.268 121.223 -0.061 0.000 2.141 251 L HA -0.259 nan 4.340 nan 0.000 0.209 251 L C 0.885 177.743 176.870 -0.020 0.000 1.094 251 L CA 2.006 56.806 54.840 -0.067 0.000 0.763 251 L CB -0.340 41.660 42.059 -0.098 0.000 0.908 251 L HN 0.252 8.443 8.230 -0.066 0.000 0.437 252 K N -3.930 116.462 120.400 -0.014 0.000 1.844 252 K HA -0.497 nan 4.320 nan 0.000 0.160 252 K C 1.074 177.680 176.600 0.009 0.000 1.448 252 K CA 1.829 58.117 56.287 0.002 0.000 0.446 252 K CB -1.579 30.930 32.500 0.014 0.000 0.635 252 K HN -0.181 8.032 8.250 -0.023 0.023 0.848 253 N N 3.585 122.298 118.700 0.022 0.000 3.331 253 N HA 0.066 nan 4.740 nan 0.000 0.303 253 N C -1.246 174.288 175.510 0.041 0.000 1.326 253 N CA -0.015 53.051 53.050 0.027 0.000 1.207 253 N CB -0.466 38.037 38.487 0.027 0.000 1.477 253 N HN 0.183 8.579 8.380 0.027 0.000 0.541 254 R N -0.451 120.073 120.500 0.040 0.000 2.836 254 R HA 0.166 nan 4.340 nan 0.000 0.269 254 R C -2.176 174.153 176.300 0.048 0.000 1.010 254 R CA -0.925 55.214 56.100 0.065 0.000 0.930 254 R CB 3.310 33.669 30.300 0.100 0.000 1.218 254 R HN -0.574 7.653 8.270 0.023 0.057 0.473 255 Q N 1.149 120.994 119.800 0.075 0.000 2.347 255 Q HA 0.195 nan 4.340 nan 0.000 0.271 255 Q C -1.526 174.535 176.000 0.103 0.000 1.064 255 Q CA -1.108 54.731 55.803 0.060 0.000 0.800 255 Q CB 3.072 31.842 28.738 0.053 0.000 1.304 255 Q HN 0.236 8.570 8.270 0.108 0.000 0.438 256 I N 5.448 126.062 120.570 0.072 0.000 2.315 256 I HA 0.098 nan 4.170 nan 0.000 0.291 256 I C -1.181 175.026 176.117 0.151 0.000 1.006 256 I CA -0.629 60.749 61.300 0.130 0.000 1.265 256 I CB 0.793 38.802 38.000 0.015 0.000 1.387 256 I HN 0.403 8.629 8.210 0.027 0.000 0.475 257 K N 6.909 127.426 120.400 0.194 0.000 2.130 257 K HA 0.521 nan 4.320 nan 0.000 0.268 257 K C -1.735 174.967 176.600 0.169 0.000 0.983 257 K CA -1.412 54.956 56.287 0.136 0.000 0.893 257 K CB 1.752 34.311 32.500 0.099 0.000 1.066 257 K HN 0.099 8.495 8.250 0.244 0.000 0.450 258 A N 1.639 124.480 122.820 0.035 0.000 2.324 258 A HA 0.757 nan 4.320 nan 0.000 0.330 258 A C -0.294 177.152 177.584 -0.229 0.000 1.165 258 A CA -2.261 49.655 52.037 -0.201 0.000 0.813 258 A CB 2.073 20.738 19.000 -0.559 0.000 1.197 258 A HN 0.534 8.579 8.150 0.013 0.112 0.484 259 S N 0.571 116.047 115.700 -0.373 0.000 2.605 259 S HA 0.100 nan 4.470 nan 0.000 0.217 259 S C -0.840 173.811 174.600 0.085 0.000 0.958 259 S CA 0.824 58.854 58.200 -0.283 0.000 0.919 259 S CB 0.636 63.280 63.200 -0.926 0.000 0.780 259 S HN 0.354 8.408 8.310 -0.426 0.000 0.507 260 F N -3.098 116.794 119.950 -0.097 0.000 2.626 260 F HA 0.339 nan 4.527 nan 0.000 0.311 260 F C -1.782 173.708 175.800 -0.517 0.000 1.088 260 F CA -1.948 55.879 58.000 -0.288 0.000 0.949 260 F CB 2.220 41.039 39.000 -0.302 0.000 1.322 260 F HN -0.854 6.981 8.300 -0.631 0.087 0.461 261 K N 0.000 120.068 120.400 -0.553 0.000 2.780 261 K HA 0.000 nan 4.320 nan 0.000 0.191 261 K CA 0.000 55.960 56.287 -0.546 0.000 0.838 261 K CB 0.000 32.155 32.500 -0.574 0.000 1.064 261 K HN 0.000 8.039 8.250 -0.352 0.000 0.543