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 2q1q_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 0.000 175.363 175.328 0.058 0.000 0.993 4 H CA 0.000 56.075 56.048 0.045 0.000 1.023 4 H CB 0.000 29.770 29.762 0.013 0.000 1.292 5 W N 1.884 123.309 121.300 0.208 0.000 2.193 5 W HA 0.485 5.136 4.660 -0.014 0.000 0.338 5 W C -0.520 176.050 176.519 0.085 0.000 1.310 5 W CA 0.410 57.818 57.345 0.104 0.000 1.243 5 W CB -0.073 29.290 29.460 -0.162 0.000 1.165 5 W HN 0.680 nan 8.180 nan 0.000 0.566 6 G N 2.005 110.951 108.800 0.243 0.000 2.896 6 G HA2 0.418 4.345 3.960 -0.054 0.000 0.247 6 G HA3 0.418 4.345 3.960 -0.054 0.000 0.247 6 G C -1.647 173.225 174.900 -0.047 0.000 1.187 6 G CA -0.690 44.346 45.100 -0.107 0.000 0.837 6 G HN 0.495 nan 8.290 nan 0.000 0.559 7 Y N 0.531 120.829 120.300 -0.003 0.000 2.675 7 Y HA 0.433 4.942 4.550 -0.067 0.000 0.248 7 Y C 1.522 177.366 175.900 -0.093 0.000 1.161 7 Y CA -0.165 57.929 58.100 -0.011 0.000 1.203 7 Y CB 1.129 39.565 38.460 -0.041 0.000 1.262 7 Y HN 0.644 nan 8.280 nan 0.000 0.544 8 G N 0.193 109.003 108.800 0.016 0.000 2.588 8 G HA2 0.098 4.026 3.960 -0.054 0.000 0.281 8 G HA3 0.098 4.026 3.960 -0.054 0.000 0.281 8 G C 0.791 175.685 174.900 -0.009 0.000 1.236 8 G CA -0.416 44.689 45.100 0.007 0.000 0.969 8 G HN 0.189 nan 8.290 nan 0.000 0.504 9 K N -1.327 119.040 120.400 -0.055 0.000 2.152 9 K HA -0.132 4.156 4.320 -0.054 0.000 0.206 9 K C 1.855 178.329 176.600 -0.209 0.000 1.048 9 K CA 1.551 57.732 56.287 -0.177 0.000 0.933 9 K CB -0.095 32.216 32.500 -0.314 0.000 0.721 9 K HN 0.666 nan 8.250 nan 0.000 0.447 10 H N -1.409 117.658 119.070 -0.005 0.000 2.592 10 H HA 0.080 4.602 4.556 -0.057 0.000 0.265 10 H C 0.309 175.304 175.328 -0.555 0.000 0.955 10 H CA 0.687 56.599 56.048 -0.226 0.000 1.175 10 H CB 0.457 30.132 29.762 -0.146 0.000 1.433 10 H HN 0.350 nan 8.280 nan 0.000 0.537 11 N N -0.565 118.072 118.700 -0.105 0.000 2.232 11 N HA 0.112 4.819 4.740 -0.054 0.000 0.240 11 N C 0.553 176.226 175.510 0.272 0.000 1.307 11 N CA 0.178 53.242 53.050 0.024 0.000 0.859 11 N CB 0.067 38.592 38.487 0.063 0.000 1.260 11 N HN 0.149 nan 8.380 nan 0.000 0.501 12 G N 1.056 109.965 108.800 0.182 0.000 2.525 12 G HA2 0.370 4.297 3.960 -0.054 0.000 0.287 12 G HA3 0.370 4.297 3.960 -0.054 0.000 0.287 12 G C -1.537 172.952 174.900 -0.685 0.000 1.350 12 G CA -1.374 43.676 45.100 -0.084 0.000 1.039 12 G HN -0.120 nan 8.290 nan 0.000 0.513 13 P HA -0.158 nan 4.420 nan 0.000 0.218 13 P C 1.560 178.413 177.300 -0.746 0.000 1.152 13 P CA 1.237 63.372 63.100 -1.608 0.000 0.857 13 P CB 0.235 31.346 31.700 -0.982 0.000 0.787 14 E N -1.990 117.933 120.200 -0.462 0.000 2.347 14 E HA -0.155 4.163 4.350 -0.054 0.000 0.196 14 E C 1.686 178.159 176.600 -0.212 0.000 1.008 14 E CA 0.969 57.181 56.400 -0.314 0.000 0.852 14 E CB -0.575 28.908 29.700 -0.362 0.000 0.783 14 E HN 0.558 nan 8.360 nan 0.000 0.505 15 H N -1.775 117.269 119.070 -0.043 0.000 2.582 15 H HA 0.004 4.528 4.556 -0.053 0.000 0.269 15 H C 1.498 176.935 175.328 0.183 0.000 0.962 15 H CA 0.116 56.212 56.048 0.079 0.000 1.230 15 H CB 0.073 29.885 29.762 0.084 0.000 1.445 15 H HN 0.215 nan 8.280 nan 0.000 0.528 16 W N 2.000 123.403 121.300 0.172 0.000 2.331 16 W HA -0.167 4.460 4.660 -0.054 0.000 0.291 16 W C 2.462 179.078 176.519 0.161 0.000 1.214 16 W CA 1.448 58.891 57.345 0.164 0.000 1.228 16 W CB -1.289 28.202 29.460 0.052 0.000 1.135 16 W HN 0.583 nan 8.180 nan 0.000 0.537 17 H N -0.715 118.529 119.070 0.290 0.000 2.457 17 H HA -0.054 4.470 4.556 -0.054 0.000 0.297 17 H C 1.845 177.239 175.328 0.110 0.000 1.092 17 H CA 1.943 58.096 56.048 0.174 0.000 1.309 17 H CB -0.616 29.200 29.762 0.090 0.000 1.382 17 H HN 0.039 nan 8.280 nan 0.000 0.535 18 K N 0.074 120.163 120.400 -0.518 0.000 2.057 18 K HA -0.101 4.186 4.320 -0.054 0.000 0.206 18 K C 1.317 177.780 176.600 -0.227 0.000 1.050 18 K CA 1.454 57.510 56.287 -0.385 0.000 0.935 18 K CB 0.150 32.440 32.500 -0.350 0.000 0.715 18 K HN 0.393 nan 8.250 nan 0.000 0.439 19 D N -0.588 119.662 120.400 -0.251 0.000 2.271 19 D HA 0.014 4.621 4.640 -0.054 0.000 0.206 19 D C -0.208 175.606 176.300 -0.811 0.000 0.967 19 D CA 0.795 54.454 54.000 -0.568 0.000 0.867 19 D CB 0.388 40.714 40.800 -0.790 0.000 0.960 19 D HN 0.045 nan 8.370 nan 0.000 0.509 20 F N 0.795 120.728 119.950 -0.028 0.000 2.564 20 F HA 0.284 4.777 4.527 -0.056 0.000 0.361 20 F C -1.659 174.161 175.800 0.033 0.000 1.161 20 F CA -2.005 55.981 58.000 -0.024 0.000 1.198 20 F CB 1.740 40.688 39.000 -0.086 0.000 1.424 20 F HN -0.232 nan 8.300 nan 0.000 0.517 21 P HA -0.229 nan 4.420 nan 0.000 0.218 21 P C 1.932 179.313 177.300 0.135 0.000 1.146 21 P CA 1.367 64.542 63.100 0.125 0.000 0.813 21 P CB 0.614 32.355 31.700 0.067 0.000 0.778 22 I N -0.716 119.933 120.570 0.130 0.000 2.850 22 I HA -0.212 3.926 4.170 -0.054 0.000 0.266 22 I C 2.014 178.201 176.117 0.117 0.000 1.257 22 I CA 0.664 62.028 61.300 0.106 0.000 1.465 22 I CB -0.262 37.789 38.000 0.086 0.000 1.091 22 I HN -0.120 nan 8.210 nan 0.000 0.467 23 A N 0.427 123.346 122.820 0.165 0.000 2.032 23 A HA -0.236 4.052 4.320 -0.054 0.000 0.221 23 A C 2.013 179.665 177.584 0.114 0.000 1.165 23 A CA 1.578 53.720 52.037 0.175 0.000 0.645 23 A CB -0.339 18.826 19.000 0.275 0.000 0.807 23 A HN 0.476 nan 8.150 nan 0.000 0.453 24 K N -0.312 120.143 120.400 0.093 0.000 2.498 24 K HA 0.239 4.526 4.320 -0.054 0.000 0.207 24 K C 0.936 177.561 176.600 0.041 0.000 1.033 24 K CA 0.093 56.404 56.287 0.041 0.000 1.138 24 K CB 0.549 33.055 32.500 0.010 0.000 0.860 24 K HN 0.404 nan 8.250 nan 0.000 0.490 25 G N 0.827 109.662 108.800 0.058 0.000 2.553 25 G HA2 -0.027 3.901 3.960 -0.054 0.000 0.278 25 G HA3 -0.027 3.901 3.960 -0.054 0.000 0.278 25 G C 0.526 175.456 174.900 0.050 0.000 1.349 25 G CA -0.313 44.819 45.100 0.053 0.000 1.037 25 G HN 0.078 nan 8.290 nan 0.000 0.508 26 E N -0.587 119.644 120.200 0.052 0.000 2.442 26 E HA -0.005 4.313 4.350 -0.054 0.000 0.195 26 E C 1.263 177.908 176.600 0.075 0.000 1.030 26 E CA 0.280 56.712 56.400 0.053 0.000 0.869 26 E CB 0.323 30.051 29.700 0.046 0.000 0.857 26 E HN 0.630 nan 8.360 nan 0.000 0.505 27 R N 0.514 121.071 120.500 0.094 0.000 2.701 27 R HA 0.268 4.576 4.340 -0.054 0.000 0.281 27 R C -0.161 176.240 176.300 0.168 0.000 1.367 27 R CA -0.413 55.771 56.100 0.140 0.000 1.510 27 R CB 0.367 30.754 30.300 0.144 0.000 1.306 27 R HN -0.239 nan 8.270 nan 0.000 0.682 28 Q N 0.870 120.753 119.800 0.138 0.000 2.260 28 Q HA 0.411 4.718 4.340 -0.054 0.000 0.242 28 Q C -0.475 175.619 176.000 0.157 0.000 0.932 28 Q CA -0.198 55.686 55.803 0.136 0.000 0.891 28 Q CB 2.159 30.951 28.738 0.091 0.000 1.222 28 Q HN 0.376 nan 8.270 nan 0.000 0.453 29 S N 1.918 117.704 115.700 0.143 0.000 2.599 29 S HA 0.652 5.090 4.470 -0.054 0.000 0.294 29 S C -2.369 172.200 174.600 -0.053 0.000 1.094 29 S CA -1.126 57.098 58.200 0.039 0.000 0.931 29 S CB 2.098 65.321 63.200 0.038 0.000 1.093 29 S HN 0.441 nan 8.310 nan 0.000 0.488 30 P HA 0.476 nan 4.420 nan 0.000 0.282 30 P C -0.903 176.210 177.300 -0.312 0.000 1.287 30 P CA -0.441 62.304 63.100 -0.591 0.000 0.792 30 P CB 0.537 31.719 31.700 -0.864 0.000 1.163 31 V N -4.191 115.532 119.914 -0.318 0.000 3.102 31 V HA 0.549 4.637 4.120 -0.054 0.000 0.312 31 V C -0.637 175.377 176.094 -0.133 0.000 1.135 31 V CA -1.114 61.052 62.300 -0.224 0.000 1.022 31 V CB 1.429 33.016 31.823 -0.394 0.000 1.056 31 V HN 0.385 nan 8.190 nan 0.000 0.436 32 D N 1.012 121.334 120.400 -0.130 0.000 2.351 32 D HA 0.380 4.987 4.640 -0.054 0.000 0.251 32 D C -0.279 175.915 176.300 -0.178 0.000 1.137 32 D CA 0.036 53.968 54.000 -0.114 0.000 0.879 32 D CB 0.716 41.456 40.800 -0.100 0.000 1.181 32 D HN 0.614 nan 8.370 nan 0.000 0.448 33 I N 3.789 124.230 120.570 -0.216 0.000 2.281 33 I HA 0.095 4.232 4.170 -0.054 0.000 0.293 33 I C 0.397 176.295 176.117 -0.365 0.000 1.085 33 I CA -0.298 60.769 61.300 -0.387 0.000 1.257 33 I CB 0.694 38.290 38.000 -0.673 0.000 1.430 33 I HN 0.343 nan 8.210 nan 0.000 0.489 34 D N 5.736 125.984 120.400 -0.254 0.000 2.393 34 D HA 0.014 4.622 4.640 -0.054 0.000 0.232 34 D C 1.407 177.607 176.300 -0.165 0.000 1.192 34 D CA -0.054 53.852 54.000 -0.158 0.000 0.882 34 D CB 1.227 41.981 40.800 -0.076 0.000 1.038 34 D HN 0.656 nan 8.370 nan 0.000 0.499 35 T N 1.301 115.737 114.554 -0.197 0.000 2.881 35 T HA -0.181 4.136 4.350 -0.054 0.000 0.270 35 T C 1.472 176.093 174.700 -0.131 0.000 1.068 35 T CA 0.981 62.995 62.100 -0.142 0.000 1.131 35 T CB -0.148 68.655 68.868 -0.107 0.000 0.871 35 T HN 0.493 nan 8.240 nan 0.000 0.479 36 H N 0.488 119.580 119.070 0.036 0.000 2.535 36 H HA 0.174 4.697 4.556 -0.054 0.000 0.273 36 H C 1.950 177.290 175.328 0.020 0.000 0.983 36 H CA 1.316 57.386 56.048 0.036 0.000 1.238 36 H CB 0.009 29.785 29.762 0.023 0.000 1.412 36 H HN 0.440 nan 8.280 nan 0.000 0.562 37 T N 0.303 114.909 114.554 0.087 0.000 3.051 37 T HA 0.211 4.528 4.350 -0.054 0.000 0.255 37 T C 1.140 175.858 174.700 0.030 0.000 1.085 37 T CA 0.239 62.366 62.100 0.045 0.000 1.109 37 T CB 0.045 68.921 68.868 0.013 0.000 0.921 37 T HN 0.301 nan 8.240 nan 0.000 0.488 38 A N 2.044 124.878 122.820 0.024 0.000 2.477 38 A HA 0.380 4.667 4.320 -0.054 0.000 0.246 38 A C 0.255 177.870 177.584 0.053 0.000 1.078 38 A CA 0.036 52.105 52.037 0.054 0.000 0.770 38 A CB 0.094 19.168 19.000 0.122 0.000 1.011 38 A HN 0.300 nan 8.150 nan 0.000 0.494 39 K N 2.243 122.666 120.400 0.038 0.000 2.206 39 K HA 0.321 4.609 4.320 -0.054 0.000 0.264 39 K C -0.858 175.732 176.600 -0.016 0.000 0.967 39 K CA -0.597 55.703 56.287 0.022 0.000 0.844 39 K CB 0.801 33.311 32.500 0.017 0.000 1.099 39 K HN 0.711 nan 8.250 nan 0.000 0.441 40 Y N 3.235 123.457 120.300 -0.129 0.000 2.717 40 Y HA -0.057 4.460 4.550 -0.055 0.000 0.330 40 Y C -0.329 175.508 175.900 -0.104 0.000 1.217 40 Y CA 0.456 58.449 58.100 -0.178 0.000 1.506 40 Y CB 0.578 38.936 38.460 -0.171 0.000 1.268 40 Y HN 0.530 nan 8.280 nan 0.000 0.561 41 D N 8.946 128.787 120.400 -0.932 0.000 2.453 41 D HA 0.241 4.849 4.640 -0.054 0.000 0.238 41 D C -1.983 173.763 176.300 -0.922 0.000 1.088 41 D CA -2.441 51.141 54.000 -0.697 0.000 0.854 41 D CB 1.746 42.352 40.800 -0.324 0.000 1.076 41 D HN 0.388 nan 8.370 nan 0.000 0.533 42 P HA -0.086 nan 4.420 nan 0.000 0.225 42 P C 1.053 178.255 177.300 -0.163 0.000 1.156 42 P CA 0.523 63.417 63.100 -0.344 0.000 0.787 42 P CB 0.187 31.847 31.700 -0.068 0.000 0.802 43 S N -1.378 114.232 115.700 -0.151 0.000 2.561 43 S HA 0.009 4.446 4.470 -0.054 0.000 0.225 43 S C 0.880 175.444 174.600 -0.060 0.000 0.977 43 S CA -0.080 58.074 58.200 -0.077 0.000 0.926 43 S CB -0.989 62.178 63.200 -0.056 0.000 0.769 43 S HN -0.088 nan 8.310 nan 0.000 0.533 44 L N 2.975 124.144 121.223 -0.090 0.000 2.410 44 L HA 0.355 4.662 4.340 -0.054 0.000 0.273 44 L C 0.405 177.278 176.870 0.005 0.000 1.144 44 L CA 0.387 55.212 54.840 -0.026 0.000 0.863 44 L CB 0.236 42.276 42.059 -0.031 0.000 1.140 44 L HN 0.199 nan 8.230 nan 0.000 0.463 45 K N 4.767 125.181 120.400 0.023 0.000 2.107 45 K HA 0.366 4.654 4.320 -0.054 0.000 0.251 45 K C -2.171 174.459 176.600 0.049 0.000 1.012 45 K CA -1.512 54.789 56.287 0.023 0.000 0.920 45 K CB -0.012 32.491 32.500 0.005 0.000 1.033 45 K HN 0.362 nan 8.250 nan 0.000 0.478 46 P HA -0.043 nan 4.420 nan 0.000 0.269 46 P C -0.704 176.612 177.300 0.026 0.000 1.209 46 P CA -0.086 63.042 63.100 0.047 0.000 0.776 46 P CB 0.450 32.161 31.700 0.019 0.000 0.876 47 L N 2.222 123.473 121.223 0.047 0.000 2.331 47 L HA 0.242 4.549 4.340 -0.054 0.000 0.278 47 L C 0.279 177.091 176.870 -0.096 0.000 1.106 47 L CA 0.131 54.936 54.840 -0.058 0.000 0.824 47 L CB 0.691 42.702 42.059 -0.081 0.000 1.142 47 L HN 0.367 nan 8.230 nan 0.000 0.443 48 S N 4.329 119.943 115.700 -0.143 0.000 2.566 48 S HA 0.473 4.910 4.470 -0.054 0.000 0.324 48 S C -0.778 173.688 174.600 -0.224 0.000 1.081 48 S CA -0.623 57.488 58.200 -0.148 0.000 1.105 48 S CB 1.022 64.156 63.200 -0.109 0.000 0.981 48 S HN 0.355 nan 8.310 nan 0.000 0.464 49 V N 5.271 125.021 119.914 -0.274 0.000 2.328 49 V HA 0.448 4.536 4.120 -0.054 0.000 0.278 49 V C -0.150 175.702 176.094 -0.402 0.000 1.021 49 V CA -0.587 61.438 62.300 -0.459 0.000 0.838 49 V CB 1.237 32.707 31.823 -0.589 0.000 0.999 49 V HN 0.889 nan 8.190 nan 0.000 0.447 50 S N 4.971 120.492 115.700 -0.297 0.000 2.505 50 S HA 0.472 4.910 4.470 -0.054 0.000 0.280 50 S C -0.005 174.658 174.600 0.104 0.000 1.197 50 S CA -0.438 57.703 58.200 -0.100 0.000 1.138 50 S CB 0.067 63.242 63.200 -0.042 0.000 1.010 50 S HN 0.751 nan 8.310 nan 0.000 0.480 51 Y N 0.754 121.035 120.300 -0.031 0.000 2.584 51 Y HA 0.038 4.557 4.550 -0.052 0.000 0.254 51 Y C 1.329 177.224 175.900 -0.009 0.000 1.177 51 Y CA -0.673 57.411 58.100 -0.027 0.000 1.216 51 Y CB 0.238 38.677 38.460 -0.035 0.000 1.172 51 Y HN 0.603 nan 8.280 nan 0.000 0.529 52 D N -0.148 120.329 120.400 0.130 0.000 2.178 52 D HA -0.202 4.405 4.640 -0.054 0.000 0.202 52 D C 1.163 177.503 176.300 0.067 0.000 0.974 52 D CA 1.189 55.233 54.000 0.074 0.000 0.841 52 D CB -0.130 40.694 40.800 0.039 0.000 0.953 52 D HN 0.289 nan 8.370 nan 0.000 0.478 53 Q N 0.056 119.901 119.800 0.074 0.000 2.204 53 Q HA 0.368 4.676 4.340 -0.054 0.000 0.209 53 Q C -0.204 175.848 176.000 0.087 0.000 0.861 53 Q CA -0.432 55.411 55.803 0.066 0.000 0.971 53 Q CB 0.934 29.703 28.738 0.052 0.000 1.095 53 Q HN 0.337 nan 8.270 nan 0.000 0.486 54 A N 0.931 123.814 122.820 0.105 0.000 2.511 54 A HA 0.181 4.469 4.320 -0.054 0.000 0.242 54 A C 0.118 177.842 177.584 0.233 0.000 1.069 54 A CA 0.483 52.609 52.037 0.150 0.000 0.763 54 A CB 0.331 19.385 19.000 0.090 0.000 1.001 54 A HN 0.112 nan 8.150 nan 0.000 0.498 55 T N 2.585 117.334 114.554 0.324 0.000 3.064 55 T HA 0.397 4.715 4.350 -0.054 0.000 0.367 55 T C 0.234 175.043 174.700 0.181 0.000 1.202 55 T CA -0.012 62.217 62.100 0.215 0.000 1.133 55 T CB 0.154 69.103 68.868 0.135 0.000 1.074 55 T HN 0.946 nan 8.240 nan 0.000 0.519 56 S N 2.881 118.555 115.700 -0.044 0.000 2.576 56 S HA 0.477 4.915 4.470 -0.054 0.000 0.276 56 S C 0.880 175.348 174.600 -0.220 0.000 1.339 56 S CA -0.718 57.164 58.200 -0.529 0.000 1.039 56 S CB 0.810 63.696 63.200 -0.523 0.000 0.902 56 S HN 0.570 nan 8.310 nan 0.000 0.516 57 L N 0.535 121.627 121.223 -0.218 0.000 2.663 57 L HA 0.500 4.807 4.340 -0.054 0.000 0.218 57 L C 1.168 178.013 176.870 -0.041 0.000 1.043 57 L CA -0.072 54.716 54.840 -0.088 0.000 0.876 57 L CB 0.185 42.211 42.059 -0.055 0.000 1.263 57 L HN 0.726 nan 8.230 nan 0.000 0.486 58 R N 0.191 120.659 120.500 -0.053 0.000 2.664 58 R HA 0.476 4.783 4.340 -0.054 0.000 0.266 58 R C -2.197 174.042 176.300 -0.102 0.000 1.046 58 R CA -0.523 55.560 56.100 -0.029 0.000 0.885 58 R CB 2.790 33.060 30.300 -0.051 0.000 1.254 58 R HN 0.004 nan 8.270 nan 0.000 0.465 59 I N 3.898 124.378 120.570 -0.150 0.000 2.509 59 I HA 0.480 4.617 4.170 -0.054 0.000 0.293 59 I C -1.687 174.327 176.117 -0.172 0.000 1.020 59 I CA -1.070 60.060 61.300 -0.283 0.000 1.088 59 I CB 1.734 39.349 38.000 -0.642 0.000 1.267 59 I HN 0.575 nan 8.210 nan 0.000 0.430 60 L N 8.031 129.191 121.223 -0.105 0.000 2.410 60 L HA 0.521 4.828 4.340 -0.054 0.000 0.270 60 L C -1.183 175.693 176.870 0.009 0.000 0.983 60 L CA -0.299 54.509 54.840 -0.054 0.000 0.822 60 L CB 1.663 43.696 42.059 -0.044 0.000 1.285 60 L HN 0.601 nan 8.230 nan 0.000 0.409 61 N N 2.941 121.640 118.700 -0.002 0.000 2.406 61 N HA 0.130 4.837 4.740 -0.054 0.000 0.251 61 N C -0.096 175.423 175.510 0.015 0.000 1.069 61 N CA -0.104 52.971 53.050 0.041 0.000 0.947 61 N CB 0.666 39.158 38.487 0.007 0.000 1.111 61 N HN 0.782 nan 8.380 nan 0.000 0.497 62 N N 3.046 121.766 118.700 0.035 0.000 2.268 62 N HA 0.148 4.855 4.740 -0.054 0.000 0.204 62 N C 0.989 176.436 175.510 -0.104 0.000 1.124 62 N CA 0.263 53.316 53.050 0.004 0.000 0.838 62 N CB -0.010 38.515 38.487 0.063 0.000 0.994 62 N HN 0.631 nan 8.380 nan 0.000 0.489 63 G N -0.317 108.410 108.800 -0.121 0.000 2.176 63 G HA2 -0.307 3.621 3.960 -0.054 0.000 0.253 63 G HA3 -0.307 3.621 3.960 -0.054 0.000 0.253 63 G C 0.568 175.238 174.900 -0.383 0.000 0.979 63 G CA 0.677 45.611 45.100 -0.276 0.000 0.641 63 G HN 0.573 nan 8.290 nan 0.000 0.530 64 H N -1.042 118.133 119.070 0.175 0.000 2.824 64 H HA 0.626 5.184 4.556 0.003 0.000 0.238 64 H C 1.299 176.781 175.328 0.257 0.000 0.931 64 H CA 1.200 57.431 56.048 0.305 0.000 1.090 64 H CB 0.648 30.526 29.762 0.194 0.000 1.433 64 H HN 1.024 nan 8.280 nan 0.000 0.437 65 A N 0.934 123.895 122.820 0.235 0.000 2.791 65 A HA 0.533 4.821 4.320 -0.054 0.000 0.309 65 A C -1.788 175.907 177.584 0.184 0.000 1.200 65 A CA -0.644 51.467 52.037 0.123 0.000 0.635 65 A CB 0.532 19.514 19.000 -0.030 0.000 1.393 65 A HN 0.108 nan 8.150 nan 0.000 0.557 66 F N -0.086 119.961 119.950 0.162 0.000 2.520 66 F HA 0.735 5.216 4.527 -0.077 0.000 0.322 66 F C -0.667 175.146 175.800 0.023 0.000 1.103 66 F CA -0.977 57.036 58.000 0.023 0.000 0.926 66 F CB 1.126 40.073 39.000 -0.089 0.000 1.154 66 F HN 0.455 nan 8.300 nan 0.000 0.453 67 N N 2.203 120.957 118.700 0.091 0.000 2.408 67 N HA 0.518 5.225 4.740 -0.054 0.000 0.280 67 N C -1.491 173.940 175.510 -0.132 0.000 1.002 67 N CA -0.953 52.083 53.050 -0.023 0.000 0.907 67 N CB 2.397 40.860 38.487 -0.040 0.000 1.161 67 N HN 0.451 nan 8.380 nan 0.000 0.488 68 V N 2.551 122.239 119.914 -0.378 0.000 2.385 68 V HA 0.136 4.224 4.120 -0.054 0.000 0.269 68 V C 0.090 175.946 176.094 -0.397 0.000 1.043 68 V CA -0.301 61.648 62.300 -0.586 0.000 0.906 68 V CB 0.549 31.659 31.823 -1.189 0.000 0.995 68 V HN 0.663 nan 8.190 nan 0.000 0.467 69 E N 4.155 124.184 120.200 -0.285 0.000 2.242 69 E HA 0.623 4.940 4.350 -0.054 0.000 0.275 69 E C -1.283 175.167 176.600 -0.250 0.000 1.002 69 E CA -0.364 55.962 56.400 -0.123 0.000 0.841 69 E CB 1.710 31.359 29.700 -0.085 0.000 1.109 69 E HN 0.495 nan 8.360 nan 0.000 0.394 70 F N 0.461 120.406 119.950 -0.009 0.000 2.579 70 F HA 0.185 4.680 4.527 -0.054 0.000 0.324 70 F C 0.251 176.077 175.800 0.044 0.000 1.058 70 F CA -1.057 56.959 58.000 0.027 0.000 0.944 70 F CB 1.311 40.322 39.000 0.017 0.000 1.245 70 F HN 0.285 nan 8.300 nan 0.000 0.477 71 D N 1.729 122.267 120.400 0.230 0.000 2.338 71 D HA 0.070 4.678 4.640 -0.054 0.000 0.255 71 D C -0.098 176.319 176.300 0.196 0.000 1.237 71 D CA 0.053 54.155 54.000 0.170 0.000 0.883 71 D CB 0.540 41.413 40.800 0.122 0.000 1.087 71 D HN 0.565 nan 8.370 nan 0.000 0.485 72 D N 0.961 121.493 120.400 0.219 0.000 2.559 72 D HA -0.055 4.553 4.640 -0.054 0.000 0.234 72 D C 0.849 177.314 176.300 0.275 0.000 1.226 72 D CA -0.210 53.943 54.000 0.256 0.000 0.830 72 D CB -0.295 40.771 40.800 0.443 0.000 1.028 72 D HN 0.188 nan 8.370 nan 0.000 0.492 73 S N -1.042 114.773 115.700 0.192 0.000 2.562 73 S HA 0.070 4.508 4.470 -0.054 0.000 0.221 73 S C 0.628 175.301 174.600 0.122 0.000 0.975 73 S CA -0.070 58.230 58.200 0.166 0.000 0.918 73 S CB -0.049 63.222 63.200 0.119 0.000 0.772 73 S HN 0.291 nan 8.310 nan 0.000 0.531 74 Q N -0.014 119.842 119.800 0.093 0.000 2.511 74 Q HA 0.354 4.661 4.340 -0.054 0.000 0.289 74 Q C -1.946 174.066 176.000 0.019 0.000 1.021 74 Q CA -0.976 54.858 55.803 0.052 0.000 0.785 74 Q CB 0.931 29.696 28.738 0.046 0.000 1.472 74 Q HN 0.001 nan 8.270 nan 0.000 0.411 75 D N 1.637 122.032 120.400 -0.008 0.000 2.489 75 D HA 0.056 4.663 4.640 -0.054 0.000 0.237 75 D C 0.109 176.409 176.300 0.001 0.000 1.212 75 D CA 0.587 54.569 54.000 -0.029 0.000 1.058 75 D CB 0.407 41.183 40.800 -0.040 0.000 1.098 75 D HN 0.327 nan 8.370 nan 0.000 0.509 76 K N 0.215 120.625 120.400 0.017 0.000 2.329 76 K HA 0.268 4.556 4.320 -0.054 0.000 0.198 76 K C 0.412 177.047 176.600 0.058 0.000 1.085 76 K CA 0.132 56.444 56.287 0.042 0.000 0.961 76 K CB 0.933 33.471 32.500 0.062 0.000 0.971 76 K HN 0.176 nan 8.250 nan 0.000 0.502 77 A N 1.793 124.641 122.820 0.047 0.000 2.375 77 A HA 0.520 4.808 4.320 -0.054 0.000 0.291 77 A C -0.712 176.963 177.584 0.152 0.000 1.160 77 A CA -0.663 51.444 52.037 0.117 0.000 0.747 77 A CB 0.928 19.860 19.000 -0.113 0.000 1.170 77 A HN -0.001 nan 8.150 nan 0.000 0.458 78 V N 0.613 120.641 119.914 0.190 0.000 2.962 78 V HA 0.801 4.889 4.120 -0.054 0.000 0.313 78 V C -0.853 175.253 176.094 0.020 0.000 1.099 78 V CA -0.964 61.395 62.300 0.099 0.000 0.971 78 V CB 1.911 33.732 31.823 -0.002 0.000 1.028 78 V HN 0.791 nan 8.190 nan 0.000 0.430 79 L N 3.568 124.740 121.223 -0.085 0.000 2.341 79 L HA 0.750 5.058 4.340 -0.054 0.000 0.278 79 L C -0.312 176.449 176.870 -0.182 0.000 1.005 79 L CA -0.431 54.235 54.840 -0.290 0.000 0.818 79 L CB 1.736 43.375 42.059 -0.699 0.000 1.259 79 L HN 1.119 nan 8.230 nan 0.000 0.418 80 K N 2.585 122.877 120.400 -0.181 0.000 2.466 80 K HA 0.850 5.138 4.320 -0.054 0.000 0.277 80 K C -0.075 176.440 176.600 -0.142 0.000 1.039 80 K CA -0.262 55.954 56.287 -0.119 0.000 0.904 80 K CB 1.630 34.097 32.500 -0.055 0.000 1.506 80 K HN 0.636 nan 8.250 nan 0.000 0.441 81 G N -0.531 108.212 108.800 -0.096 0.000 2.645 81 G HA2 0.133 4.061 3.960 -0.054 0.000 0.239 81 G HA3 0.133 4.061 3.960 -0.054 0.000 0.239 81 G C 0.618 175.452 174.900 -0.110 0.000 1.331 81 G CA 0.450 45.502 45.100 -0.080 0.000 0.890 81 G HN 1.791 nan 8.290 nan 0.000 0.572 82 G N -0.847 107.925 108.800 -0.047 0.000 2.611 82 G HA2 -0.073 3.855 3.960 -0.054 0.000 0.301 82 G HA3 -0.073 3.855 3.960 -0.054 0.000 0.301 82 G C -0.367 174.531 174.900 -0.003 0.000 1.233 82 G CA 1.716 46.821 45.100 0.008 0.000 0.993 82 G HN 1.589 nan 8.290 nan 0.000 0.553 83 P HA 0.266 nan 4.420 nan 0.000 0.249 83 P C 0.592 177.851 177.300 -0.070 0.000 1.229 83 P CA 0.347 63.430 63.100 -0.029 0.000 0.788 83 P CB 0.009 31.702 31.700 -0.012 0.000 1.072 84 L N 0.518 121.668 121.223 -0.121 0.000 2.312 84 L HA 0.366 4.673 4.340 -0.054 0.000 0.281 84 L C 0.168 177.043 176.870 0.009 0.000 1.070 84 L CA -0.542 54.233 54.840 -0.108 0.000 0.805 84 L CB 0.601 42.494 42.059 -0.276 0.000 1.174 84 L HN -0.262 nan 8.230 nan 0.000 0.434 85 D N 2.296 122.752 120.400 0.092 0.000 2.256 85 D HA 0.570 5.177 4.640 -0.054 0.000 0.240 85 D C 0.540 176.904 176.300 0.107 0.000 1.062 85 D CA 0.449 54.492 54.000 0.071 0.000 0.832 85 D CB 1.898 42.727 40.800 0.047 0.000 1.135 85 D HN 0.770 nan 8.370 nan 0.000 0.484 86 G N 2.204 111.029 108.800 0.041 0.000 2.568 86 G HA2 -0.161 3.767 3.960 -0.054 0.000 0.222 86 G HA3 -0.161 3.767 3.960 -0.054 0.000 0.222 86 G C -0.589 174.330 174.900 0.032 0.000 1.321 86 G CA -0.526 44.569 45.100 -0.008 0.000 0.893 86 G HN 0.540 nan 8.290 nan 0.000 0.569 87 T N 0.548 115.061 114.554 -0.068 0.000 2.824 87 T HA 0.626 4.943 4.350 -0.054 0.000 0.282 87 T C -1.131 173.464 174.700 -0.174 0.000 0.993 87 T CA -0.127 61.942 62.100 -0.051 0.000 0.967 87 T CB 1.439 70.243 68.868 -0.106 0.000 0.960 87 T HN 0.522 nan 8.240 nan 0.000 0.441 88 Y N 1.617 121.810 120.300 -0.179 0.000 2.341 88 Y HA 0.492 5.008 4.550 -0.056 0.000 0.338 88 Y C 0.845 176.626 175.900 -0.198 0.000 0.965 88 Y CA -1.145 56.843 58.100 -0.186 0.000 1.108 88 Y CB 1.430 39.813 38.460 -0.128 0.000 1.180 88 Y HN 0.289 nan 8.280 nan 0.000 0.458 89 R N 2.624 122.920 120.500 -0.341 0.000 2.297 89 R HA 0.316 4.624 4.340 -0.054 0.000 0.308 89 R C -0.977 175.210 176.300 -0.189 0.000 1.029 89 R CA -1.108 54.778 56.100 -0.356 0.000 0.929 89 R CB 1.175 31.010 30.300 -0.776 0.000 1.046 89 R HN 0.534 nan 8.270 nan 0.000 0.461 90 L N 4.560 125.746 121.223 -0.062 0.000 2.477 90 L HA 0.047 4.354 4.340 -0.054 0.000 0.272 90 L C 0.605 177.392 176.870 -0.138 0.000 1.157 90 L CA 0.880 55.538 54.840 -0.303 0.000 0.889 90 L CB 0.376 42.105 42.059 -0.549 0.000 1.158 90 L HN 0.785 nan 8.230 nan 0.000 0.473 91 I N 2.831 123.396 120.570 -0.008 0.000 3.445 91 I HA 0.155 4.292 4.170 -0.054 0.000 0.288 91 I C -0.136 176.089 176.117 0.180 0.000 1.198 91 I CA 0.120 61.528 61.300 0.180 0.000 1.417 91 I CB 0.268 38.444 38.000 0.293 0.000 1.205 91 I HN 0.896 nan 8.210 nan 0.000 0.448 92 Q N 0.268 120.136 119.800 0.113 0.000 2.578 92 Q HA 0.391 4.698 4.340 -0.054 0.000 0.284 92 Q C -1.245 174.866 176.000 0.185 0.000 0.960 92 Q CA -0.831 55.079 55.803 0.178 0.000 0.809 92 Q CB 1.340 30.115 28.738 0.060 0.000 1.462 92 Q HN 0.155 nan 8.270 nan 0.000 0.392 93 F N -1.095 118.972 119.950 0.195 0.000 2.603 93 F HA 0.932 5.431 4.527 -0.048 0.000 0.317 93 F C -0.775 175.031 175.800 0.009 0.000 1.066 93 F CA -0.603 57.413 58.000 0.027 0.000 0.941 93 F CB 1.936 40.909 39.000 -0.045 0.000 1.291 93 F HN 0.893 nan 8.300 nan 0.000 0.472 94 H N -0.720 118.404 119.070 0.090 0.000 2.918 94 H HA 0.616 5.143 4.556 -0.048 0.000 0.303 94 H C -2.305 172.830 175.328 -0.321 0.000 1.380 94 H CA -1.169 54.786 56.048 -0.156 0.000 1.134 94 H CB 1.607 31.291 29.762 -0.130 0.000 1.842 94 H HN 0.664 nan 8.280 nan 0.000 0.533 95 F N -0.189 119.717 119.950 -0.073 0.000 2.611 95 F HA 0.488 4.978 4.527 -0.062 0.000 0.324 95 F C 0.163 176.005 175.800 0.070 0.000 1.061 95 F CA -0.691 57.370 58.000 0.101 0.000 0.954 95 F CB 1.895 41.113 39.000 0.363 0.000 1.301 95 F HN 0.409 nan 8.300 nan 0.000 0.482 96 H N 0.017 119.409 119.070 0.536 0.000 2.538 96 H HA 0.388 4.914 4.556 -0.049 0.000 0.353 96 H C -1.437 174.225 175.328 0.558 0.000 1.109 96 H CA -0.905 55.366 56.048 0.372 0.000 1.192 96 H CB 2.168 32.104 29.762 0.291 0.000 1.555 96 H HN 0.825 nan 8.280 nan 0.000 0.518 97 W N 1.334 122.887 121.300 0.421 0.000 3.018 97 W HA 0.683 5.300 4.660 -0.072 0.000 0.352 97 W C -0.771 175.966 176.519 0.362 0.000 1.230 97 W CA -1.336 56.209 57.345 0.334 0.000 1.162 97 W CB 0.513 30.172 29.460 0.332 0.000 1.483 97 W HN 0.687 nan 8.180 nan 0.000 0.584 98 G N -0.230 108.855 108.800 0.475 0.000 2.601 98 G HA2 0.418 4.345 3.960 -0.054 0.000 0.317 98 G HA3 0.418 4.345 3.960 -0.054 0.000 0.317 98 G C 0.261 175.394 174.900 0.389 0.000 1.246 98 G CA -0.406 44.936 45.100 0.402 0.000 1.012 98 G HN 0.910 nan 8.290 nan 0.000 0.494 99 S N -1.412 114.474 115.700 0.310 0.000 2.501 99 S HA 0.247 4.684 4.470 -0.054 0.000 0.220 99 S C 0.523 175.235 174.600 0.186 0.000 0.997 99 S CA 0.245 58.589 58.200 0.240 0.000 0.919 99 S CB -0.076 63.243 63.200 0.200 0.000 0.778 99 S HN 0.182 nan 8.310 nan 0.000 0.523 100 L N 1.543 122.870 121.223 0.173 0.000 2.393 100 L HA 0.507 4.815 4.340 -0.054 0.000 0.260 100 L C 0.059 176.984 176.870 0.092 0.000 1.002 100 L CA -0.421 54.488 54.840 0.114 0.000 0.818 100 L CB 1.502 43.617 42.059 0.093 0.000 1.369 100 L HN -0.079 nan 8.230 nan 0.000 0.412 101 D N 1.458 121.892 120.400 0.056 0.000 2.263 101 D HA -0.082 4.526 4.640 -0.054 0.000 0.208 101 D C 1.666 177.969 176.300 0.005 0.000 0.971 101 D CA 1.346 55.365 54.000 0.033 0.000 0.867 101 D CB 0.261 41.069 40.800 0.014 0.000 0.929 101 D HN 0.831 nan 8.370 nan 0.000 0.492 102 G N -0.198 108.599 108.800 -0.005 0.000 3.026 102 G HA2 -0.005 3.923 3.960 -0.054 0.000 0.208 102 G HA3 -0.005 3.923 3.960 -0.054 0.000 0.208 102 G C 0.396 175.246 174.900 -0.084 0.000 1.169 102 G CA -0.029 45.043 45.100 -0.047 0.000 0.788 102 G HN 0.365 nan 8.290 nan 0.000 0.533 103 Q N -3.328 116.426 119.800 -0.076 0.000 2.534 103 Q HA 0.603 4.910 4.340 -0.054 0.000 0.290 103 Q C 0.076 175.929 176.000 -0.245 0.000 0.991 103 Q CA -0.512 55.153 55.803 -0.231 0.000 0.783 103 Q CB 1.510 30.171 28.738 -0.127 0.000 1.470 103 Q HN 0.363 nan 8.270 nan 0.000 0.406 104 G N 0.613 109.003 108.800 -0.682 0.000 3.505 104 G HA2 -0.164 3.764 3.960 -0.054 0.000 0.210 104 G HA3 -0.164 3.764 3.960 -0.054 0.000 0.210 104 G C 0.071 174.813 174.900 -0.264 0.000 1.047 104 G CA 0.067 44.929 45.100 -0.396 0.000 0.884 104 G HN 1.154 nan 8.290 nan 0.000 0.434 105 S N 0.610 116.219 115.700 -0.151 0.000 2.593 105 S HA 0.550 4.988 4.470 -0.054 0.000 0.269 105 S C 0.868 175.474 174.600 0.010 0.000 1.334 105 S CA 0.715 58.984 58.200 0.115 0.000 1.015 105 S CB 1.963 65.403 63.200 0.401 0.000 0.912 105 S HN 0.397 nan 8.310 nan 0.000 0.541 106 E N 0.875 121.171 120.200 0.160 0.000 2.065 106 E HA 0.023 4.340 4.350 -0.054 0.000 0.191 106 E C -0.092 176.500 176.600 -0.014 0.000 0.960 106 E CA 0.478 56.927 56.400 0.082 0.000 0.824 106 E CB -0.223 29.463 29.700 -0.024 0.000 0.793 106 E HN 0.788 nan 8.360 nan 0.000 0.459 107 H N 0.847 120.026 119.070 0.181 0.000 2.707 107 H HA 0.098 4.621 4.556 -0.055 0.000 0.359 107 H C 0.082 175.581 175.328 0.284 0.000 1.113 107 H CA 0.504 56.679 56.048 0.211 0.000 1.422 107 H CB 0.808 30.728 29.762 0.264 0.000 1.443 107 H HN 0.036 nan 8.280 nan 0.000 0.591 108 T N -0.712 113.963 114.554 0.202 0.000 2.908 108 T HA 0.612 4.930 4.350 -0.054 0.000 0.290 108 T C -0.731 173.939 174.700 -0.051 0.000 1.034 108 T CA -1.032 61.086 62.100 0.030 0.000 1.010 108 T CB 1.305 70.145 68.868 -0.047 0.000 1.068 108 T HN 0.271 nan 8.240 nan 0.000 0.481 109 V N 2.463 122.290 119.914 -0.145 0.000 2.378 109 V HA 0.335 4.423 4.120 -0.054 0.000 0.288 109 V C -0.450 175.550 176.094 -0.157 0.000 1.016 109 V CA -0.695 61.486 62.300 -0.198 0.000 0.840 109 V CB 0.862 32.589 31.823 -0.159 0.000 0.994 109 V HN 1.111 nan 8.190 nan 0.000 0.431 110 D N 5.120 125.428 120.400 -0.154 0.000 2.686 110 D HA -0.187 4.420 4.640 -0.054 0.000 0.235 110 D C 1.073 177.322 176.300 -0.086 0.000 1.160 110 D CA 0.913 54.858 54.000 -0.093 0.000 0.645 110 D CB -0.424 40.346 40.800 -0.049 0.000 1.039 110 D HN 0.835 nan 8.370 nan 0.000 0.423 111 K N -2.777 117.566 120.400 -0.095 0.000 3.529 111 K HA -0.272 4.016 4.320 -0.054 0.000 0.313 111 K C 0.597 177.126 176.600 -0.119 0.000 1.316 111 K CA 1.330 57.564 56.287 -0.088 0.000 0.988 111 K CB -1.347 31.115 32.500 -0.064 0.000 1.252 111 K HN 0.597 nan 8.250 nan 0.000 0.438 112 K N 2.468 122.772 120.400 -0.159 0.000 2.379 112 K HA 0.119 4.407 4.320 -0.054 0.000 0.284 112 K C -0.458 175.973 176.600 -0.281 0.000 1.044 112 K CA 0.124 56.265 56.287 -0.243 0.000 0.974 112 K CB 0.490 32.797 32.500 -0.322 0.000 0.962 112 K HN -0.010 nan 8.250 nan 0.000 0.474 113 K N 3.642 123.872 120.400 -0.283 0.000 2.183 113 K HA 0.181 4.469 4.320 -0.054 0.000 0.274 113 K C -0.876 175.544 176.600 -0.300 0.000 1.009 113 K CA -0.592 55.544 56.287 -0.251 0.000 0.888 113 K CB 0.848 33.179 32.500 -0.283 0.000 1.078 113 K HN 0.383 nan 8.250 nan 0.000 0.459 114 Y N 0.096 120.296 120.300 -0.165 0.000 2.408 114 Y HA 0.174 4.690 4.550 -0.055 0.000 0.324 114 Y C 1.444 177.327 175.900 -0.027 0.000 1.302 114 Y CA -0.122 57.935 58.100 -0.071 0.000 1.384 114 Y CB 0.955 39.426 38.460 0.018 0.000 1.367 114 Y HN 0.726 nan 8.280 nan 0.000 0.525 115 A N 0.711 123.651 122.820 0.200 0.000 2.015 115 A HA 0.376 4.663 4.320 -0.054 0.000 0.219 115 A C 0.794 178.500 177.584 0.204 0.000 1.163 115 A CA 1.557 53.674 52.037 0.133 0.000 0.646 115 A CB -0.531 18.525 19.000 0.094 0.000 0.806 115 A HN 0.734 nan 8.150 nan 0.000 0.448 116 A N -1.667 121.321 122.820 0.280 0.000 2.581 116 A HA 0.677 4.965 4.320 -0.054 0.000 0.290 116 A C -1.040 176.779 177.584 0.393 0.000 1.119 116 A CA -0.287 51.975 52.037 0.375 0.000 0.670 116 A CB 0.795 20.025 19.000 0.383 0.000 1.280 116 A HN 0.204 nan 8.150 nan 0.000 0.425 117 E N -0.026 120.420 120.200 0.410 0.000 2.290 117 E HA 0.499 4.817 4.350 -0.054 0.000 0.274 117 E C -2.020 174.663 176.600 0.138 0.000 0.889 117 E CA -0.656 55.883 56.400 0.233 0.000 0.760 117 E CB 1.796 31.587 29.700 0.153 0.000 1.206 117 E HN 0.688 nan 8.360 nan 0.000 0.419 118 L N 4.577 125.807 121.223 0.011 0.000 2.292 118 L HA 0.396 4.704 4.340 -0.054 0.000 0.284 118 L C -1.382 175.376 176.870 -0.187 0.000 1.065 118 L CA -0.034 54.623 54.840 -0.305 0.000 0.806 118 L CB 0.836 42.719 42.059 -0.293 0.000 1.175 118 L HN 0.625 nan 8.230 nan 0.000 0.431 119 H N 5.557 124.463 119.070 -0.274 0.000 2.638 119 H HA 0.447 4.970 4.556 -0.056 0.000 0.317 119 H C -0.994 174.217 175.328 -0.195 0.000 1.006 119 H CA -0.841 55.104 56.048 -0.171 0.000 1.222 119 H CB 1.303 30.964 29.762 -0.168 0.000 1.419 119 H HN 0.486 nan 8.280 nan 0.000 0.489 120 L N 4.658 125.922 121.223 0.067 0.000 2.255 120 L HA 0.258 4.566 4.340 -0.054 0.000 0.289 120 L C -0.433 176.393 176.870 -0.074 0.000 1.046 120 L CA -0.642 54.214 54.840 0.027 0.000 0.816 120 L CB 1.065 43.190 42.059 0.111 0.000 1.197 120 L HN 0.366 nan 8.230 nan 0.000 0.427 121 V N 2.934 122.764 119.914 -0.140 0.000 2.407 121 V HA 0.372 4.460 4.120 -0.054 0.000 0.278 121 V C -0.542 175.440 176.094 -0.186 0.000 1.037 121 V CA -0.644 61.637 62.300 -0.032 0.000 0.900 121 V CB 1.032 32.947 31.823 0.153 0.000 0.983 121 V HN 0.636 nan 8.190 nan 0.000 0.459 122 H N 3.472 122.633 119.070 0.152 0.000 2.717 122 H HA 0.599 5.124 4.556 -0.052 0.000 0.366 122 H C -0.795 174.746 175.328 0.355 0.000 1.132 122 H CA -0.621 55.530 56.048 0.173 0.000 1.180 122 H CB 1.549 31.369 29.762 0.097 0.000 1.678 122 H HN 0.793 nan 8.280 nan 0.000 0.537 123 W N 1.614 123.127 121.300 0.355 0.000 2.666 123 W HA 0.430 5.057 4.660 -0.056 0.000 0.334 123 W C -0.670 175.844 176.519 -0.009 0.000 1.051 123 W CA -0.931 56.553 57.345 0.233 0.000 1.224 123 W CB 0.929 30.531 29.460 0.238 0.000 1.405 123 W HN 0.457 nan 8.180 nan 0.000 0.513 124 N N 3.323 122.007 118.700 -0.028 0.000 2.427 124 N HA -0.018 4.689 4.740 -0.054 0.000 0.269 124 N C 0.682 176.110 175.510 -0.137 0.000 1.235 124 N CA 0.587 53.276 53.050 -0.602 0.000 0.934 124 N CB 0.815 38.977 38.487 -0.540 0.000 1.121 124 N HN 0.535 nan 8.380 nan 0.000 0.480 128 Y N 2.010 122.355 120.300 0.074 0.000 2.466 128 Y HA 0.222 4.740 4.550 -0.055 0.000 0.272 128 Y C 1.823 177.753 175.900 0.049 0.000 1.169 128 Y CA 0.325 58.455 58.100 0.049 0.000 1.285 128 Y CB 1.092 39.559 38.460 0.012 0.000 1.078 128 Y HN 0.460 nan 8.280 nan 0.000 0.523 129 G N 1.043 109.997 108.800 0.257 0.000 2.609 129 G HA2 -0.381 3.546 3.960 -0.054 0.000 0.235 129 G HA3 -0.381 3.546 3.960 -0.054 0.000 0.235 129 G C -0.106 174.765 174.900 -0.048 0.000 1.177 129 G CA 0.892 46.091 45.100 0.164 0.000 0.707 129 G HN 0.529 nan 8.290 nan 0.000 0.513 130 D N -2.109 118.074 120.400 -0.361 0.000 2.643 130 D HA 0.562 5.169 4.640 -0.054 0.000 0.283 130 D C 0.600 176.314 176.300 -0.976 0.000 1.242 130 D CA -0.246 53.194 54.000 -0.933 0.000 0.863 130 D CB -0.057 40.485 40.800 -0.431 0.000 1.382 130 D HN 0.259 nan 8.370 nan 0.000 0.444 131 F N 0.833 120.005 119.950 -1.296 0.000 2.095 131 F HA 0.028 4.525 4.527 -0.050 0.000 0.298 131 F C 2.203 177.797 175.800 -0.342 0.000 1.104 131 F CA 2.535 60.075 58.000 -0.767 0.000 1.232 131 F CB -0.419 38.246 39.000 -0.558 0.000 0.987 131 F HN 0.511 nan 8.300 nan 0.000 0.475 132 G N 0.397 109.096 108.800 -0.168 0.000 2.442 132 G HA2 -0.252 3.675 3.960 -0.054 0.000 0.219 132 G HA3 -0.252 3.675 3.960 -0.054 0.000 0.219 132 G C 1.742 176.507 174.900 -0.225 0.000 1.141 132 G CA 0.830 45.842 45.100 -0.147 0.000 0.763 132 G HN 0.212 nan 8.290 nan 0.000 0.554 133 K N 0.759 121.027 120.400 -0.220 0.000 2.116 133 K HA 0.178 4.465 4.320 -0.054 0.000 0.203 133 K C 2.896 179.321 176.600 -0.291 0.000 1.052 133 K CA 0.964 57.133 56.287 -0.196 0.000 0.952 133 K CB -0.683 31.756 32.500 -0.103 0.000 0.729 133 K HN 0.248 nan 8.250 nan 0.000 0.446 134 A N 1.633 124.288 122.820 -0.275 0.000 1.940 134 A HA -0.137 4.150 4.320 -0.054 0.000 0.219 134 A C 2.169 179.529 177.584 -0.373 0.000 1.176 134 A CA 1.965 53.844 52.037 -0.265 0.000 0.631 134 A CB -0.802 18.186 19.000 -0.021 0.000 0.814 134 A HN 0.174 nan 8.150 nan 0.000 0.446 135 V N -2.783 116.853 119.914 -0.464 0.000 3.444 135 V HA -0.032 4.055 4.120 -0.054 0.000 0.271 135 V C 1.238 177.172 176.094 -0.267 0.000 1.188 135 V CA 1.582 63.644 62.300 -0.396 0.000 1.168 135 V CB -0.912 30.616 31.823 -0.490 0.000 0.810 135 V HN 0.613 nan 8.190 nan 0.000 0.500 136 Q N 0.150 119.781 119.800 -0.282 0.000 2.247 136 Q HA 0.274 4.581 4.340 -0.054 0.000 0.204 136 Q C -0.185 175.664 176.000 -0.250 0.000 0.872 136 Q CA -0.009 55.661 55.803 -0.222 0.000 0.951 136 Q CB 0.484 29.104 28.738 -0.196 0.000 1.099 136 Q HN 0.666 nan 8.270 nan 0.000 0.501 137 Q N 0.079 119.687 119.800 -0.320 0.000 2.365 137 Q HA 0.235 4.543 4.340 -0.054 0.000 0.269 137 Q C -2.055 173.850 176.000 -0.160 0.000 1.061 137 Q CA -2.224 53.375 55.803 -0.340 0.000 0.816 137 Q CB 1.489 29.747 28.738 -0.800 0.000 1.325 137 Q HN -0.108 nan 8.270 nan 0.000 0.446 138 P HA -0.145 nan 4.420 nan 0.000 0.220 138 P C 0.147 177.468 177.300 0.036 0.000 1.148 138 P CA 1.418 64.513 63.100 -0.007 0.000 0.803 138 P CB 0.339 32.050 31.700 0.017 0.000 0.782 139 D N -1.538 118.917 120.400 0.090 0.000 2.670 139 D HA 0.161 4.768 4.640 -0.054 0.000 0.255 139 D C 1.541 178.024 176.300 0.304 0.000 1.286 139 D CA -0.555 53.560 54.000 0.192 0.000 0.830 139 D CB -0.927 40.008 40.800 0.226 0.000 1.065 139 D HN 0.009 nan 8.370 nan 0.000 0.486 140 G N 0.201 109.092 108.800 0.153 0.000 2.421 140 G HA2 0.093 4.020 3.960 -0.054 0.000 0.217 140 G HA3 0.093 4.020 3.960 -0.054 0.000 0.217 140 G C 0.639 175.694 174.900 0.259 0.000 1.143 140 G CA 0.329 45.519 45.100 0.151 0.000 0.784 140 G HN 0.303 nan 8.290 nan 0.000 0.541 141 L N -0.375 120.983 121.223 0.224 0.000 2.323 141 L HA 0.751 5.059 4.340 -0.054 0.000 0.265 141 L C -0.642 176.305 176.870 0.128 0.000 1.012 141 L CA -1.150 53.836 54.840 0.243 0.000 0.820 141 L CB 2.439 44.534 42.059 0.061 0.000 1.334 141 L HN 0.040 nan 8.230 nan 0.000 0.427 142 A N 1.749 124.597 122.820 0.046 0.000 2.375 142 A HA 0.728 5.015 4.320 -0.054 0.000 0.295 142 A C -1.118 176.342 177.584 -0.206 0.000 1.066 142 A CA -0.433 51.412 52.037 -0.320 0.000 0.722 142 A CB 1.546 20.103 19.000 -0.738 0.000 1.206 142 A HN 0.332 nan 8.150 nan 0.000 0.435 143 V N 3.706 123.314 119.914 -0.510 0.000 2.384 143 V HA 0.371 4.458 4.120 -0.054 0.000 0.287 143 V C -0.010 175.904 176.094 -0.300 0.000 1.020 143 V CA -0.540 61.465 62.300 -0.491 0.000 0.850 143 V CB 1.549 32.698 31.823 -1.124 0.000 0.987 143 V HN 0.825 nan 8.190 nan 0.000 0.436 144 L N 4.654 125.864 121.223 -0.022 0.000 2.260 144 L HA 0.667 4.974 4.340 -0.054 0.000 0.289 144 L C 0.624 177.576 176.870 0.138 0.000 1.057 144 L CA 0.030 54.887 54.840 0.027 0.000 0.811 144 L CB 0.893 42.995 42.059 0.072 0.000 1.184 144 L HN 0.826 nan 8.230 nan 0.000 0.429 145 G N 6.058 114.968 108.800 0.185 0.000 2.379 145 G HA2 0.648 4.575 3.960 -0.054 0.000 0.327 145 G HA3 0.648 4.575 3.960 -0.054 0.000 0.327 145 G C -0.890 173.974 174.900 -0.059 0.000 1.145 145 G CA -0.438 44.801 45.100 0.232 0.000 0.905 145 G HN 0.578 nan 8.290 nan 0.000 0.466 146 I N 1.453 121.955 120.570 -0.113 0.000 2.499 146 I HA 0.299 4.437 4.170 -0.054 0.000 0.288 146 I C -0.855 175.149 176.117 -0.188 0.000 1.048 146 I CA -0.660 60.546 61.300 -0.157 0.000 1.062 146 I CB 2.140 40.122 38.000 -0.030 0.000 1.238 146 I HN 0.255 nan 8.210 nan 0.000 0.426 147 F N 5.877 125.790 119.950 -0.062 0.000 2.429 147 F HA 0.355 4.849 4.527 -0.055 0.000 0.348 147 F C -0.027 175.717 175.800 -0.095 0.000 1.109 147 F CA -0.283 57.590 58.000 -0.211 0.000 1.232 147 F CB 0.559 39.050 39.000 -0.849 0.000 1.157 147 F HN 0.158 nan 8.300 nan 0.000 0.564 148 L N 3.585 124.950 121.223 0.236 0.000 2.313 148 L HA 0.436 4.743 4.340 -0.054 0.000 0.283 148 L C -0.279 176.744 176.870 0.255 0.000 1.013 148 L CA -0.643 54.321 54.840 0.207 0.000 0.816 148 L CB 1.569 43.745 42.059 0.195 0.000 1.236 148 L HN 0.604 nan 8.230 nan 0.000 0.419 149 K N 1.960 122.491 120.400 0.218 0.000 2.281 149 K HA 0.829 5.116 4.320 -0.054 0.000 0.242 149 K C -1.166 175.488 176.600 0.090 0.000 0.971 149 K CA -0.946 55.465 56.287 0.206 0.000 0.834 149 K CB 1.888 34.539 32.500 0.252 0.000 1.181 149 K HN 0.151 nan 8.250 nan 0.000 0.435 150 V N 1.450 121.396 119.914 0.053 0.000 2.432 150 V HA 0.547 4.634 4.120 -0.054 0.000 0.275 150 V C 0.519 176.622 176.094 0.014 0.000 1.043 150 V CA 0.605 62.912 62.300 0.011 0.000 0.925 150 V CB 0.361 32.180 31.823 -0.006 0.000 0.985 150 V HN 1.107 nan 8.190 nan 0.000 0.466 151 G N 3.450 112.253 108.800 0.005 0.000 2.927 151 G HA2 0.189 4.116 3.960 -0.054 0.000 0.111 151 G HA3 0.189 4.116 3.960 -0.054 0.000 0.111 151 G C -0.274 174.627 174.900 0.002 0.000 1.198 151 G CA -0.128 44.976 45.100 0.008 0.000 1.382 151 G HN 0.548 nan 8.290 nan 0.000 0.663 152 S N 0.923 116.627 115.700 0.008 0.000 2.585 152 S HA 0.583 5.020 4.470 -0.054 0.000 0.273 152 S C 0.724 175.327 174.600 0.004 0.000 1.339 152 S CA 0.228 58.431 58.200 0.006 0.000 1.028 152 S CB 1.225 64.432 63.200 0.012 0.000 0.906 152 S HN 1.245 nan 8.310 nan 0.000 0.528 153 A N 1.982 124.803 122.820 0.002 0.000 2.483 153 A HA 0.321 4.609 4.320 -0.054 0.000 0.238 153 A C 0.230 177.826 177.584 0.020 0.000 1.070 153 A CA -0.069 51.969 52.037 0.002 0.000 0.770 153 A CB -0.019 18.983 19.000 0.004 0.000 1.008 153 A HN 0.573 nan 8.150 nan 0.000 0.497 154 K N 3.060 123.477 120.400 0.028 0.000 2.268 154 K HA 0.419 4.707 4.320 -0.054 0.000 0.276 154 K C -2.155 174.491 176.600 0.077 0.000 1.080 154 K CA -2.228 54.094 56.287 0.058 0.000 0.910 154 K CB 0.978 33.525 32.500 0.079 0.000 1.163 154 K HN 0.296 nan 8.250 nan 0.000 0.465 155 P HA -0.110 nan 4.420 nan 0.000 0.215 155 P C 0.925 178.296 177.300 0.119 0.000 1.153 155 P CA 1.140 64.286 63.100 0.077 0.000 0.853 155 P CB 0.213 31.946 31.700 0.054 0.000 0.788 156 G N -0.646 108.231 108.800 0.128 0.000 2.559 156 G HA2 -0.187 3.741 3.960 -0.054 0.000 0.216 156 G HA3 -0.187 3.741 3.960 -0.054 0.000 0.216 156 G C 1.292 176.406 174.900 0.357 0.000 1.126 156 G CA 0.192 45.399 45.100 0.178 0.000 0.778 156 G HN 0.244 nan 8.290 nan 0.000 0.543 157 L N -0.341 121.062 121.223 0.299 0.000 2.477 157 L HA 0.299 4.606 4.340 -0.054 0.000 0.220 157 L C 2.465 179.507 176.870 0.286 0.000 1.106 157 L CA 1.020 56.067 54.840 0.344 0.000 0.851 157 L CB 0.058 42.258 42.059 0.234 0.000 0.994 157 L HN 0.182 nan 8.230 nan 0.000 0.462 158 Q N 0.197 120.131 119.800 0.223 0.000 2.124 158 Q HA -0.208 4.099 4.340 -0.054 0.000 0.202 158 Q C 2.066 178.173 176.000 0.179 0.000 0.977 158 Q CA 1.789 57.685 55.803 0.156 0.000 0.850 158 Q CB -0.045 28.758 28.738 0.109 0.000 0.901 158 Q HN 0.457 nan 8.270 nan 0.000 0.429 159 K N -1.068 119.497 120.400 0.274 0.000 2.103 159 K HA -0.110 4.177 4.320 -0.054 0.000 0.207 159 K C 1.913 178.719 176.600 0.343 0.000 1.048 159 K CA 1.427 57.893 56.287 0.299 0.000 0.930 159 K CB -0.071 32.659 32.500 0.383 0.000 0.716 159 K HN 0.065 nan 8.250 nan 0.000 0.444 160 V N 0.622 120.705 119.914 0.281 0.000 2.307 160 V HA -0.215 3.872 4.120 -0.054 0.000 0.245 160 V C 2.214 178.223 176.094 -0.142 0.000 1.045 160 V CA 1.436 63.736 62.300 -0.001 0.000 1.024 160 V CB -0.380 31.476 31.823 0.055 0.000 0.651 160 V HN 0.071 nan 8.190 nan 0.000 0.449 161 V N 0.423 120.334 119.914 -0.004 0.000 2.324 161 V HA -0.299 3.789 4.120 -0.054 0.000 0.250 161 V C 2.265 178.311 176.094 -0.079 0.000 1.060 161 V CA 2.342 64.622 62.300 -0.033 0.000 1.042 161 V CB -0.693 31.154 31.823 0.041 0.000 0.650 161 V HN 0.574 nan 8.190 nan 0.000 0.450 162 D N -0.790 119.599 120.400 -0.018 0.000 2.224 162 D HA -0.082 4.525 4.640 -0.054 0.000 0.205 162 D C 1.930 178.202 176.300 -0.046 0.000 0.965 162 D CA 0.935 54.926 54.000 -0.015 0.000 0.852 162 D CB 0.098 40.917 40.800 0.031 0.000 0.947 162 D HN 0.358 nan 8.370 nan 0.000 0.494 163 V N 0.731 120.600 119.914 -0.075 0.000 3.406 163 V HA -0.021 4.067 4.120 -0.054 0.000 0.263 163 V C 2.106 178.058 176.094 -0.236 0.000 1.172 163 V CA 0.386 62.617 62.300 -0.115 0.000 1.140 163 V CB -0.163 31.620 31.823 -0.067 0.000 0.784 163 V HN 0.146 nan 8.190 nan 0.000 0.467 164 L N -0.445 120.591 121.223 -0.312 0.000 2.191 164 L HA -0.147 4.161 4.340 -0.054 0.000 0.212 164 L C 2.219 178.952 176.870 -0.228 0.000 1.103 164 L CA 1.380 55.993 54.840 -0.379 0.000 0.769 164 L CB -0.725 41.065 42.059 -0.448 0.000 0.908 164 L HN 0.318 nan 8.230 nan 0.000 0.438 165 D N -0.145 120.163 120.400 -0.154 0.000 2.158 165 D HA -0.167 4.441 4.640 -0.054 0.000 0.197 165 D C 2.309 178.552 176.300 -0.096 0.000 0.995 165 D CA 1.361 55.300 54.000 -0.101 0.000 0.846 165 D CB 0.010 40.767 40.800 -0.071 0.000 0.941 165 D HN 0.150 nan 8.370 nan 0.000 0.456 166 S N -0.232 115.403 115.700 -0.109 0.000 2.489 166 S HA 0.022 4.459 4.470 -0.054 0.000 0.228 166 S C 1.486 176.025 174.600 -0.101 0.000 0.995 166 S CA 0.105 58.252 58.200 -0.090 0.000 0.934 166 S CB 0.119 63.272 63.200 -0.079 0.000 0.771 166 S HN 0.422 nan 8.310 nan 0.000 0.522 167 I N -1.604 118.883 120.570 -0.138 0.000 3.176 167 I HA 0.456 4.593 4.170 -0.054 0.000 0.339 167 I C 0.884 176.935 176.117 -0.110 0.000 1.505 167 I CA -0.455 60.767 61.300 -0.129 0.000 0.969 167 I CB 0.382 38.277 38.000 -0.174 0.000 1.636 167 I HN -0.148 nan 8.210 nan 0.000 0.523 168 K N 1.644 121.991 120.400 -0.087 0.000 2.103 168 K HA -0.064 4.223 4.320 -0.054 0.000 0.207 168 K C 0.729 177.303 176.600 -0.043 0.000 1.048 168 K CA 1.929 58.175 56.287 -0.067 0.000 0.930 168 K CB 0.099 32.569 32.500 -0.051 0.000 0.716 168 K HN 0.718 nan 8.250 nan 0.000 0.444 169 T N -1.858 112.674 114.554 -0.037 0.000 2.942 169 T HA 0.248 4.565 4.350 -0.054 0.000 0.289 169 T C -0.675 174.010 174.700 -0.025 0.000 1.044 169 T CA -1.110 60.976 62.100 -0.022 0.000 1.023 169 T CB 1.871 70.728 68.868 -0.018 0.000 1.123 169 T HN 0.057 nan 8.240 nan 0.000 0.512 170 K N 0.063 120.449 120.400 -0.023 0.000 2.511 170 K HA 0.300 4.588 4.320 -0.054 0.000 0.280 170 K C 1.413 177.988 176.600 -0.042 0.000 1.008 170 K CA 1.353 57.616 56.287 -0.040 0.000 1.050 170 K CB -0.619 31.844 32.500 -0.061 0.000 0.889 170 K HN 1.146 nan 8.250 nan 0.000 0.484 171 G N 3.073 111.847 108.800 -0.043 0.000 2.199 171 G HA2 -0.223 3.704 3.960 -0.054 0.000 0.254 171 G HA3 -0.223 3.704 3.960 -0.054 0.000 0.254 171 G C -0.244 174.634 174.900 -0.038 0.000 0.982 171 G CA -0.019 45.057 45.100 -0.040 0.000 0.632 171 G HN 0.566 nan 8.290 nan 0.000 0.529 172 K N 1.345 121.721 120.400 -0.041 0.000 2.270 172 K HA 0.539 4.827 4.320 -0.054 0.000 0.276 172 K C 0.467 177.033 176.600 -0.057 0.000 1.023 172 K CA 0.633 56.892 56.287 -0.047 0.000 0.955 172 K CB 1.515 33.983 32.500 -0.053 0.000 0.975 172 K HN 0.731 nan 8.250 nan 0.000 0.471 173 S N -0.081 115.585 115.700 -0.057 0.000 2.595 173 S HA 0.842 5.279 4.470 -0.054 0.000 0.281 173 S C -1.161 173.401 174.600 -0.064 0.000 1.117 173 S CA -0.981 57.179 58.200 -0.067 0.000 0.873 173 S CB 2.221 65.389 63.200 -0.054 0.000 1.108 173 S HN 0.620 nan 8.310 nan 0.000 0.477 174 A N 1.063 123.840 122.820 -0.072 0.000 2.486 174 A HA 0.696 4.983 4.320 -0.054 0.000 0.300 174 A C -1.273 176.314 177.584 0.005 0.000 1.048 174 A CA -0.794 51.219 52.037 -0.039 0.000 0.696 174 A CB 0.887 19.855 19.000 -0.054 0.000 1.278 174 A HN 0.792 nan 8.150 nan 0.000 0.405 175 D N 0.274 120.689 120.400 0.026 0.000 2.525 175 D HA 0.288 4.895 4.640 -0.054 0.000 0.235 175 D C -0.836 175.553 176.300 0.150 0.000 1.137 175 D CA 1.698 55.728 54.000 0.049 0.000 0.868 175 D CB 0.073 40.885 40.800 0.021 0.000 1.180 175 D HN 0.342 nan 8.370 nan 0.000 0.465 176 F N 1.855 121.748 119.950 -0.095 0.000 2.706 176 F HA 0.115 4.617 4.527 -0.042 0.000 0.365 176 F C -0.183 175.568 175.800 -0.082 0.000 1.469 176 F CA -0.478 57.461 58.000 -0.102 0.000 1.110 176 F CB 0.215 39.111 39.000 -0.174 0.000 1.893 176 F HN 0.185 nan 8.300 nan 0.000 0.573 177 T N -1.932 112.532 114.554 -0.150 0.000 2.899 177 T HA 0.325 4.642 4.350 -0.054 0.000 0.284 177 T C 0.530 175.134 174.700 -0.161 0.000 1.004 177 T CA -0.087 61.938 62.100 -0.125 0.000 1.043 177 T CB 1.096 69.925 68.868 -0.066 0.000 1.013 177 T HN 0.438 nan 8.240 nan 0.000 0.518 178 N N -1.484 117.165 118.700 -0.084 0.000 2.714 178 N HA -0.188 4.519 4.740 -0.054 0.000 0.250 178 N C -0.935 174.539 175.510 -0.059 0.000 1.117 178 N CA 0.542 53.558 53.050 -0.056 0.000 0.719 178 N CB -1.893 36.559 38.487 -0.057 0.000 1.081 178 N HN 0.651 nan 8.380 nan 0.000 0.557 179 F N 1.541 121.367 119.950 -0.207 0.000 2.420 179 F HA 0.340 4.840 4.527 -0.046 0.000 0.352 179 F C 0.261 176.133 175.800 0.119 0.000 1.108 179 F CA -1.012 56.915 58.000 -0.121 0.000 1.162 179 F CB 0.770 39.643 39.000 -0.211 0.000 1.118 179 F HN -0.035 nan 8.300 nan 0.000 0.510 180 D N 8.630 128.564 120.400 -0.777 0.000 2.412 180 D HA 0.271 4.878 4.640 -0.054 0.000 0.224 180 D C -1.775 174.182 176.300 -0.571 0.000 1.093 180 D CA -2.467 51.269 54.000 -0.440 0.000 0.850 180 D CB 1.591 42.231 40.800 -0.267 0.000 1.046 180 D HN 0.293 nan 8.370 nan 0.000 0.507 181 P HA -0.059 nan 4.420 nan 0.000 0.230 181 P C 1.005 178.354 177.300 0.082 0.000 1.158 181 P CA 0.387 63.523 63.100 0.060 0.000 0.769 181 P CB 0.435 32.118 31.700 -0.028 0.000 0.807 182 R N -0.225 120.320 120.500 0.075 0.000 2.189 182 R HA 0.019 4.326 4.340 -0.054 0.000 0.223 182 R C 2.417 178.734 176.300 0.027 0.000 1.092 182 R CA 1.200 57.355 56.100 0.091 0.000 0.989 182 R CB -0.894 29.443 30.300 0.061 0.000 0.876 182 R HN 0.224 nan 8.270 nan 0.000 0.457 183 G N 0.253 109.039 108.800 -0.023 0.000 2.848 183 G HA2 -0.078 3.849 3.960 -0.054 0.000 0.208 183 G HA3 -0.078 3.849 3.960 -0.054 0.000 0.208 183 G C 1.124 176.067 174.900 0.072 0.000 1.152 183 G CA 0.078 45.183 45.100 0.007 0.000 0.789 183 G HN 0.167 nan 8.290 nan 0.000 0.531 184 L N -0.063 121.209 121.223 0.081 0.000 2.640 184 L HA 0.380 4.688 4.340 -0.054 0.000 0.230 184 L C 0.506 177.416 176.870 0.067 0.000 1.123 184 L CA -0.159 54.742 54.840 0.101 0.000 0.900 184 L CB 0.129 42.224 42.059 0.061 0.000 1.146 184 L HN 0.063 nan 8.230 nan 0.000 0.484 185 L N 1.593 122.846 121.223 0.050 0.000 2.350 185 L HA 0.362 4.670 4.340 -0.054 0.000 0.275 185 L C -1.867 175.015 176.870 0.020 0.000 1.099 185 L CA -1.818 53.038 54.840 0.027 0.000 0.808 185 L CB 0.602 42.665 42.059 0.007 0.000 1.149 185 L HN -0.150 nan 8.230 nan 0.000 0.442 186 P HA 0.143 nan 4.420 nan 0.000 0.279 186 P C -0.018 177.276 177.300 -0.010 0.000 1.282 186 P CA -0.432 62.672 63.100 0.007 0.000 0.788 186 P CB 1.004 32.707 31.700 0.006 0.000 1.139 187 E N -0.516 119.675 120.200 -0.015 0.000 2.031 187 E HA -0.078 4.240 4.350 -0.054 0.000 0.193 187 E C 0.889 177.467 176.600 -0.038 0.000 0.994 187 E CA 1.092 57.478 56.400 -0.025 0.000 0.800 187 E CB -0.312 29.373 29.700 -0.025 0.000 0.752 187 E HN 0.338 nan 8.360 nan 0.000 0.447 188 S N -0.108 115.562 115.700 -0.050 0.000 2.562 188 S HA 0.200 4.637 4.470 -0.054 0.000 0.275 188 S C 0.504 175.070 174.600 -0.056 0.000 1.281 188 S CA -0.491 57.668 58.200 -0.068 0.000 1.045 188 S CB 0.628 63.760 63.200 -0.114 0.000 0.962 188 S HN 0.156 nan 8.310 nan 0.000 0.503 189 L N 2.761 123.962 121.223 -0.037 0.000 2.700 189 L HA 0.272 4.579 4.340 -0.054 0.000 0.234 189 L C -0.093 176.826 176.870 0.081 0.000 1.156 189 L CA -0.260 54.585 54.840 0.009 0.000 0.946 189 L CB -0.103 41.961 42.059 0.008 0.000 1.216 189 L HN 0.543 nan 8.230 nan 0.000 0.493 190 D N 1.352 121.722 120.400 -0.048 0.000 2.488 190 D HA 0.130 4.737 4.640 -0.054 0.000 0.238 190 D C -0.462 175.791 176.300 -0.078 0.000 1.138 190 D CA 0.881 54.800 54.000 -0.135 0.000 0.873 190 D CB 0.488 40.996 40.800 -0.487 0.000 1.183 190 D HN 0.138 nan 8.370 nan 0.000 0.458 191 Y N -0.920 119.350 120.300 -0.050 0.000 2.638 191 Y HA 0.595 5.112 4.550 -0.054 0.000 0.335 191 Y C -1.431 174.419 175.900 -0.082 0.000 1.155 191 Y CA -1.483 56.567 58.100 -0.083 0.000 1.046 191 Y CB 0.930 39.386 38.460 -0.006 0.000 1.303 191 Y HN 0.226 nan 8.280 nan 0.000 0.460 192 W N 1.058 122.610 121.300 0.420 0.000 2.570 192 W HA 0.627 5.254 4.660 -0.056 0.000 0.337 192 W C -0.659 176.114 176.519 0.424 0.000 1.067 192 W CA -0.725 56.804 57.345 0.306 0.000 1.229 192 W CB 2.303 31.909 29.460 0.244 0.000 1.355 192 W HN 0.714 nan 8.180 nan 0.000 0.555 193 T N 2.588 117.487 114.554 0.575 0.000 2.912 193 T HA 0.650 4.968 4.350 -0.054 0.000 0.299 193 T C -1.658 173.290 174.700 0.414 0.000 1.052 193 T CA -0.257 62.101 62.100 0.430 0.000 0.996 193 T CB 1.263 70.332 68.868 0.335 0.000 1.070 193 T HN 0.327 nan 8.240 nan 0.000 0.465 194 Y N 2.195 122.624 120.300 0.215 0.000 2.592 194 Y HA 0.759 5.276 4.550 -0.055 0.000 0.334 194 Y C -3.229 172.795 175.900 0.207 0.000 1.136 194 Y CA -2.527 55.680 58.100 0.178 0.000 1.042 194 Y CB 0.897 39.451 38.460 0.157 0.000 1.325 194 Y HN 0.382 nan 8.280 nan 0.000 0.457 195 P HA 0.510 nan 4.420 nan 0.000 0.286 195 P C -0.408 176.987 177.300 0.158 0.000 1.269 195 P CA 0.410 63.551 63.100 0.069 0.000 0.787 195 P CB 1.826 33.594 31.700 0.113 0.000 0.920 196 G N 1.509 110.388 108.800 0.132 0.000 2.896 196 G HA2 0.621 4.549 3.960 -0.054 0.000 0.247 196 G HA3 0.621 4.549 3.960 -0.054 0.000 0.247 196 G C -1.071 174.003 174.900 0.290 0.000 1.187 196 G CA -0.323 44.966 45.100 0.316 0.000 0.837 196 G HN 0.655 nan 8.290 nan 0.000 0.559 197 S N -1.356 114.596 115.700 0.420 0.000 2.697 197 S HA 0.721 5.158 4.470 -0.054 0.000 0.289 197 S C -0.454 174.376 174.600 0.382 0.000 1.149 197 S CA -0.746 57.624 58.200 0.283 0.000 0.850 197 S CB 1.141 64.454 63.200 0.188 0.000 1.151 197 S HN 0.669 nan 8.310 nan 0.000 0.491 198 L N 1.751 123.092 121.223 0.197 0.000 2.485 198 L HA 0.189 4.497 4.340 -0.054 0.000 0.275 198 L C 1.806 178.795 176.870 0.200 0.000 1.207 198 L CA 0.171 55.130 54.840 0.197 0.000 0.855 198 L CB 0.432 42.519 42.059 0.047 0.000 1.114 198 L HN 1.087 nan 8.230 nan 0.000 0.485 199 T N -3.195 111.525 114.554 0.276 0.000 3.107 199 T HA 0.038 4.356 4.350 -0.054 0.000 0.249 199 T C 0.642 175.424 174.700 0.137 0.000 1.096 199 T CA 0.210 62.442 62.100 0.219 0.000 1.012 199 T CB -0.269 68.736 68.868 0.228 0.000 0.977 199 T HN 0.733 nan 8.240 nan 0.000 0.527 200 T N -0.900 113.587 114.554 -0.113 0.000 2.932 200 T HA 0.635 4.953 4.350 -0.054 0.000 0.289 200 T C -3.309 170.730 174.700 -1.101 0.000 1.039 200 T CA -2.552 59.099 62.100 -0.748 0.000 1.024 200 T CB 1.698 70.223 68.868 -0.572 0.000 1.090 200 T HN -0.215 nan 8.240 nan 0.000 0.496 201 P HA 0.118 nan 4.420 nan 0.000 0.266 201 P C -1.737 174.888 177.300 -1.124 0.000 1.193 201 P CA -1.004 60.960 63.100 -1.894 0.000 0.770 201 P CB 0.067 30.037 31.700 -2.884 0.000 0.836 202 P HA 0.065 nan 4.420 nan 0.000 0.249 202 P C 0.281 177.314 177.300 -0.445 0.000 1.241 202 P CA 0.290 62.956 63.100 -0.724 0.000 0.781 202 P CB -0.063 31.513 31.700 -0.206 0.000 1.088 203 L N -2.817 118.159 121.223 -0.410 0.000 4.001 203 L HA -0.211 4.096 4.340 -0.054 0.000 0.413 203 L C 0.287 177.123 176.870 -0.056 0.000 1.185 203 L CA 0.032 54.760 54.840 -0.187 0.000 0.963 203 L CB -2.239 39.733 42.059 -0.146 0.000 1.976 203 L HN 0.073 nan 8.230 nan 0.000 0.939 204 L N 0.690 121.873 121.223 -0.065 0.000 2.490 204 L HA -0.007 4.300 4.340 -0.054 0.000 0.274 204 L C 1.260 178.132 176.870 0.003 0.000 1.201 204 L CA 0.512 55.333 54.840 -0.031 0.000 0.869 204 L CB 0.144 42.165 42.059 -0.064 0.000 1.123 204 L HN 0.126 nan 8.230 nan 0.000 0.484 205 E N 2.522 122.731 120.200 0.015 0.000 1.979 205 E HA 0.069 4.387 4.350 -0.054 0.000 0.285 205 E C 0.185 176.795 176.600 0.016 0.000 1.188 205 E CA -0.239 56.187 56.400 0.043 0.000 1.214 205 E CB 0.087 29.820 29.700 0.055 0.000 1.210 205 E HN 0.739 nan 8.360 nan 0.000 0.477 206 C N -1.072 118.226 119.300 -0.002 0.000 3.386 206 C HA 0.406 4.834 4.460 -0.054 0.000 0.279 206 C C 0.351 175.318 174.990 -0.038 0.000 1.508 206 C CA -0.658 58.338 59.018 -0.037 0.000 1.801 206 C CB -0.926 26.758 27.740 -0.094 0.000 2.798 206 C HN 0.130 nan 8.230 nan 0.000 0.605 207 V N 2.044 121.927 119.914 -0.053 0.000 2.459 207 V HA 0.451 4.538 4.120 -0.054 0.000 0.295 207 V C 0.135 176.101 176.094 -0.212 0.000 1.029 207 V CA 0.286 62.464 62.300 -0.203 0.000 0.874 207 V CB 1.717 33.272 31.823 -0.447 0.000 0.985 207 V HN 0.421 nan 8.190 nan 0.000 0.438 208 T N 4.638 119.033 114.554 -0.266 0.000 2.747 208 T HA 0.263 4.581 4.350 -0.054 0.000 0.301 208 T C -0.468 173.991 174.700 -0.401 0.000 0.952 208 T CA 0.019 61.959 62.100 -0.266 0.000 0.983 208 T CB -0.050 68.669 68.868 -0.247 0.000 0.930 208 T HN 0.560 nan 8.240 nan 0.000 0.494 209 W N 3.595 124.660 121.300 -0.392 0.000 2.315 209 W HA 0.550 5.175 4.660 -0.059 0.000 0.316 209 W C 0.071 176.443 176.519 -0.246 0.000 1.211 209 W CA -0.762 56.357 57.345 -0.376 0.000 1.201 209 W CB 0.547 29.633 29.460 -0.624 0.000 1.184 209 W HN 0.453 nan 8.180 nan 0.000 0.544 210 I N 4.672 125.274 120.570 0.053 0.000 2.493 210 I HA 0.203 4.340 4.170 -0.054 0.000 0.279 210 I C -0.903 175.273 176.117 0.098 0.000 1.045 210 I CA -0.846 60.438 61.300 -0.026 0.000 1.106 210 I CB 0.892 38.696 38.000 -0.327 0.000 1.216 210 I HN -0.082 nan 8.210 nan 0.000 0.459 211 V N 6.879 126.932 119.914 0.232 0.000 2.357 211 V HA 0.385 4.473 4.120 -0.054 0.000 0.284 211 V C 0.320 176.586 176.094 0.286 0.000 1.018 211 V CA -0.600 61.811 62.300 0.185 0.000 0.841 211 V CB 1.721 33.620 31.823 0.127 0.000 0.991 211 V HN 0.497 nan 8.190 nan 0.000 0.437 212 L N 4.420 125.718 121.223 0.125 0.000 2.416 212 L HA 0.283 4.590 4.340 -0.054 0.000 0.272 212 L C 1.722 178.680 176.870 0.148 0.000 1.161 212 L CA -0.025 54.874 54.840 0.099 0.000 0.845 212 L CB 0.558 42.634 42.059 0.029 0.000 1.119 212 L HN 0.707 nan 8.230 nan 0.000 0.464 213 K N 2.486 122.827 120.400 -0.098 0.000 2.057 213 K HA -0.093 4.195 4.320 -0.054 0.000 0.206 213 K C 0.635 177.255 176.600 0.033 0.000 1.050 213 K CA 0.988 57.153 56.287 -0.204 0.000 0.935 213 K CB 0.238 32.265 32.500 -0.788 0.000 0.715 213 K HN 0.623 nan 8.250 nan 0.000 0.439 214 E N 2.393 122.571 120.200 -0.036 0.000 2.180 214 E HA 0.133 4.450 4.350 -0.054 0.000 0.283 214 E C -2.388 174.247 176.600 0.060 0.000 1.061 214 E CA -2.515 53.887 56.400 0.003 0.000 0.861 214 E CB 1.014 30.688 29.700 -0.044 0.000 1.056 214 E HN 0.127 nan 8.360 nan 0.000 0.407 215 P HA 0.147 nan 4.420 nan 0.000 0.276 215 P C -0.207 177.138 177.300 0.075 0.000 1.244 215 P CA -0.258 62.885 63.100 0.072 0.000 0.801 215 P CB 0.631 32.356 31.700 0.041 0.000 1.006 216 I N -1.410 119.210 120.570 0.082 0.000 2.577 216 I HA 0.550 4.688 4.170 -0.054 0.000 0.300 216 I C 0.171 176.341 176.117 0.088 0.000 0.990 216 I CA -0.767 60.581 61.300 0.080 0.000 1.283 216 I CB 1.405 39.457 38.000 0.087 0.000 1.411 216 I HN 0.268 nan 8.210 nan 0.000 0.515 217 S N 4.746 120.487 115.700 0.068 0.000 2.489 217 S HA 0.769 5.207 4.470 -0.054 0.000 0.291 217 S C -0.309 174.311 174.600 0.033 0.000 1.151 217 S CA -0.531 57.703 58.200 0.055 0.000 1.082 217 S CB 1.518 64.744 63.200 0.045 0.000 1.019 217 S HN 0.933 nan 8.310 nan 0.000 0.492 218 V N 0.297 120.213 119.914 0.003 0.000 2.914 218 V HA 0.880 4.967 4.120 -0.054 0.000 0.314 218 V C 0.156 176.215 176.094 -0.058 0.000 1.084 218 V CA -0.771 61.501 62.300 -0.046 0.000 0.963 218 V CB 1.201 32.946 31.823 -0.131 0.000 1.025 218 V HN 1.151 nan 8.190 nan 0.000 0.432 219 S N 1.179 116.838 115.700 -0.068 0.000 2.632 219 S HA 0.282 4.719 4.470 -0.054 0.000 0.267 219 S C 1.349 175.897 174.600 -0.086 0.000 1.276 219 S CA 0.438 58.604 58.200 -0.058 0.000 0.998 219 S CB 1.248 64.424 63.200 -0.041 0.000 0.953 219 S HN 1.297 nan 8.310 nan 0.000 0.547 220 S N 1.107 116.772 115.700 -0.060 0.000 2.374 220 S HA -0.170 4.267 4.470 -0.054 0.000 0.227 220 S C 1.928 176.482 174.600 -0.076 0.000 1.037 220 S CA 1.716 59.880 58.200 -0.061 0.000 1.024 220 S CB -0.774 62.406 63.200 -0.033 0.000 0.861 220 S HN 0.844 nan 8.310 nan 0.000 0.456 221 E N 0.841 121.003 120.200 -0.064 0.000 2.152 221 E HA -0.157 4.160 4.350 -0.054 0.000 0.192 221 E C 2.057 178.604 176.600 -0.089 0.000 0.983 221 E CA 0.792 57.156 56.400 -0.059 0.000 0.818 221 E CB -0.682 28.996 29.700 -0.037 0.000 0.758 221 E HN 0.660 nan 8.360 nan 0.000 0.467 222 Q N 0.692 120.418 119.800 -0.123 0.000 2.050 222 Q HA -0.075 4.232 4.340 -0.054 0.000 0.202 222 Q C 2.413 178.194 176.000 -0.366 0.000 0.980 222 Q CA 1.534 57.224 55.803 -0.188 0.000 0.840 222 Q CB -0.140 28.483 28.738 -0.192 0.000 0.898 222 Q HN 0.172 nan 8.270 nan 0.000 0.424 223 V N 0.784 120.446 119.914 -0.421 0.000 2.548 223 V HA -0.193 3.894 4.120 -0.054 0.000 0.249 223 V C 2.010 177.942 176.094 -0.270 0.000 1.055 223 V CA 1.147 63.115 62.300 -0.553 0.000 1.065 223 V CB -0.231 31.363 31.823 -0.381 0.000 0.681 223 V HN 0.336 nan 8.190 nan 0.000 0.462 224 L N -0.330 120.809 121.223 -0.141 0.000 2.042 224 L HA -0.251 4.057 4.340 -0.054 0.000 0.210 224 L C 2.607 179.458 176.870 -0.032 0.000 1.076 224 L CA 2.097 56.905 54.840 -0.053 0.000 0.749 224 L CB -0.503 41.535 42.059 -0.035 0.000 0.893 224 L HN 0.286 nan 8.230 nan 0.000 0.432 225 K N -1.044 119.330 120.400 -0.042 0.000 2.148 225 K HA -0.134 4.153 4.320 -0.054 0.000 0.204 225 K C 1.995 178.600 176.600 0.010 0.000 1.050 225 K CA 1.042 57.321 56.287 -0.015 0.000 0.942 225 K CB -0.139 32.348 32.500 -0.022 0.000 0.724 225 K HN 0.043 nan 8.250 nan 0.000 0.446 226 F N 1.552 121.276 119.950 -0.377 0.000 2.126 226 F HA -0.168 4.335 4.527 -0.040 0.000 0.299 226 F C 1.950 177.573 175.800 -0.296 0.000 1.096 226 F CA 1.350 58.961 58.000 -0.648 0.000 1.255 226 F CB -0.434 37.758 39.000 -1.348 0.000 0.997 226 F HN -0.053 nan 8.300 nan 0.000 0.479 227 R N 0.031 120.583 120.500 0.087 0.000 2.339 227 R HA -0.051 4.256 4.340 -0.054 0.000 0.199 227 R C 1.603 177.987 176.300 0.140 0.000 1.018 227 R CA 0.495 56.742 56.100 0.246 0.000 1.036 227 R CB -0.216 30.206 30.300 0.204 0.000 0.899 227 R HN 0.300 nan 8.270 nan 0.000 0.473 228 K N -0.069 120.371 120.400 0.067 0.000 2.379 228 K HA 0.077 4.364 4.320 -0.054 0.000 0.194 228 K C 0.265 176.872 176.600 0.011 0.000 1.031 228 K CA -0.114 56.190 56.287 0.028 0.000 1.037 228 K CB 0.283 32.783 32.500 -0.000 0.000 0.824 228 K HN -0.058 nan 8.250 nan 0.000 0.516 229 L N 1.734 122.971 121.223 0.024 0.000 2.479 229 L HA 0.004 4.311 4.340 -0.054 0.000 0.270 229 L C 0.100 176.955 176.870 -0.026 0.000 1.236 229 L CA 0.750 55.595 54.840 0.008 0.000 0.823 229 L CB 0.014 42.126 42.059 0.089 0.000 1.098 229 L HN 0.136 nan 8.230 nan 0.000 0.500 230 N N 1.279 119.953 118.700 -0.044 0.000 2.321 230 N HA 0.252 4.960 4.740 -0.054 0.000 0.299 230 N C 0.454 175.936 175.510 -0.045 0.000 1.048 230 N CA -0.527 52.495 53.050 -0.047 0.000 0.836 230 N CB 1.336 39.823 38.487 0.000 0.000 1.269 230 N HN 0.406 nan 8.380 nan 0.000 0.486 231 F N 0.553 120.515 119.950 0.020 0.000 2.186 231 F HA -0.107 4.364 4.527 -0.093 0.000 0.299 231 F C 1.697 177.450 175.800 -0.079 0.000 1.090 231 F CA 0.288 58.264 58.000 -0.039 0.000 1.307 231 F CB 0.073 39.058 39.000 -0.026 0.000 1.019 231 F HN 0.518 nan 8.300 nan 0.000 0.489 232 N N 1.236 120.025 118.700 0.149 0.000 2.424 232 N HA 0.139 4.846 4.740 -0.054 0.000 0.257 232 N C 0.228 175.748 175.510 0.015 0.000 1.250 232 N CA 0.168 53.252 53.050 0.057 0.000 0.946 232 N CB 0.651 39.171 38.487 0.054 0.000 1.175 232 N HN 0.044 nan 8.380 nan 0.000 0.477 233 G N -0.632 108.163 108.800 -0.007 0.000 2.537 233 G HA2 0.092 4.019 3.960 -0.054 0.000 0.273 233 G HA3 0.092 4.019 3.960 -0.054 0.000 0.273 233 G C -0.312 174.583 174.900 -0.009 0.000 1.189 233 G CA -0.551 44.539 45.100 -0.016 0.000 0.881 233 G HN 0.761 nan 8.290 nan 0.000 0.535 234 E N -0.534 119.658 120.200 -0.014 0.000 2.502 234 E HA 0.278 4.596 4.350 -0.054 0.000 0.261 234 E C 1.383 177.978 176.600 -0.008 0.000 0.974 234 E CA 0.989 57.383 56.400 -0.011 0.000 0.936 234 E CB 0.001 29.692 29.700 -0.015 0.000 0.926 234 E HN 1.081 nan 8.360 nan 0.000 0.459 235 G N 3.370 112.167 108.800 -0.005 0.000 2.162 235 G HA2 -0.296 3.631 3.960 -0.054 0.000 0.260 235 G HA3 -0.296 3.631 3.960 -0.054 0.000 0.260 235 G C -0.108 174.791 174.900 -0.001 0.000 0.976 235 G CA 0.561 45.659 45.100 -0.003 0.000 0.655 235 G HN 0.594 nan 8.290 nan 0.000 0.533 236 E N 0.323 120.524 120.200 0.002 0.000 2.232 236 E HA 0.488 4.805 4.350 -0.054 0.000 0.264 236 E C -2.442 174.166 176.600 0.014 0.000 0.973 236 E CA -2.235 54.168 56.400 0.006 0.000 0.849 236 E CB 1.081 30.784 29.700 0.005 0.000 1.198 236 E HN 0.070 nan 8.360 nan 0.000 0.407 237 P HA -0.077 nan 4.420 nan 0.000 0.264 237 P C -0.822 176.500 177.300 0.038 0.000 1.183 237 P CA 0.351 63.466 63.100 0.025 0.000 0.763 237 P CB 0.351 32.066 31.700 0.025 0.000 0.807 238 E N 2.456 122.680 120.200 0.040 0.000 2.257 238 E HA 0.024 4.342 4.350 -0.054 0.000 0.278 238 E C -0.456 176.189 176.600 0.075 0.000 1.049 238 E CA -0.168 56.262 56.400 0.049 0.000 0.876 238 E CB 0.296 30.018 29.700 0.038 0.000 1.035 238 E HN 0.336 nan 8.360 nan 0.000 0.419 239 E N 5.802 126.066 120.200 0.107 0.000 2.186 239 E HA 0.180 4.498 4.350 -0.054 0.000 0.255 239 E C -0.600 176.094 176.600 0.155 0.000 0.881 239 E CA -0.637 55.867 56.400 0.173 0.000 0.752 239 E CB 0.795 30.645 29.700 0.250 0.000 1.176 239 E HN 0.607 nan 8.360 nan 0.000 0.421 240 L N 4.417 125.702 121.223 0.103 0.000 2.540 240 L HA 0.044 4.351 4.340 -0.054 0.000 0.276 240 L C 0.933 177.682 176.870 -0.201 0.000 1.212 240 L CA 0.571 55.419 54.840 0.013 0.000 0.893 240 L CB 0.290 42.388 42.059 0.064 0.000 1.138 240 L HN 0.599 nan 8.230 nan 0.000 0.491 241 M N 6.248 125.588 119.600 -0.433 0.000 2.821 241 M HA 0.283 4.731 4.480 -0.054 0.000 0.305 241 M C -0.665 175.399 176.300 -0.393 0.000 1.466 241 M CA -0.237 54.420 55.300 -1.071 0.000 1.526 241 M CB -0.173 32.041 32.600 -0.644 0.000 1.321 241 M HN 0.459 nan 8.290 nan 0.000 0.492 242 V N 0.750 120.470 119.914 -0.324 0.000 3.159 242 V HA 0.564 4.651 4.120 -0.054 0.000 0.308 242 V C -0.327 175.759 176.094 -0.013 0.000 1.190 242 V CA -0.951 61.311 62.300 -0.063 0.000 1.037 242 V CB 1.939 33.866 31.823 0.173 0.000 1.060 242 V HN 0.719 nan 8.190 nan 0.000 0.437 243 D N 2.103 122.520 120.400 0.028 0.000 2.689 243 D HA -0.159 4.448 4.640 -0.054 0.000 0.237 243 D C 0.328 176.433 176.300 -0.325 0.000 1.148 243 D CA 1.368 55.407 54.000 0.066 0.000 0.656 243 D CB -0.913 39.931 40.800 0.073 0.000 1.050 243 D HN 1.060 nan 8.370 nan 0.000 0.426 244 N N 0.221 118.664 118.700 -0.429 0.000 2.597 244 N HA 0.020 4.727 4.740 -0.054 0.000 0.269 244 N C -0.031 175.132 175.510 -0.578 0.000 1.204 244 N CA -0.519 51.895 53.050 -1.059 0.000 0.947 244 N CB -0.440 37.666 38.487 -0.635 0.000 1.258 244 N HN 0.435 nan 8.380 nan 0.000 0.508 245 W N -0.477 120.665 121.300 -0.262 0.000 2.666 245 W HA 0.536 5.163 4.660 -0.055 0.000 0.334 245 W C -0.346 176.312 176.519 0.231 0.000 1.051 245 W CA -1.132 56.262 57.345 0.081 0.000 1.224 245 W CB 0.674 30.179 29.460 0.074 0.000 1.405 245 W HN -0.155 nan 8.180 nan 0.000 0.513 246 R N 4.198 124.955 120.500 0.428 0.000 2.349 246 R HA 0.368 4.675 4.340 -0.054 0.000 0.299 246 R C -2.085 174.380 176.300 0.275 0.000 1.027 246 R CA -1.428 54.810 56.100 0.231 0.000 0.958 246 R CB 1.220 31.674 30.300 0.257 0.000 1.047 246 R HN 0.176 nan 8.270 nan 0.000 0.468 247 P HA 0.065 nan 4.420 nan 0.000 0.274 247 P C -0.989 176.367 177.300 0.093 0.000 1.256 247 P CA -0.343 62.919 63.100 0.270 0.000 0.795 247 P CB 0.485 32.301 31.700 0.193 0.000 1.038 248 A N 1.564 124.419 122.820 0.059 0.000 2.540 248 A HA 0.130 4.417 4.320 -0.054 0.000 0.239 248 A C 0.448 178.012 177.584 -0.034 0.000 1.061 248 A CA 0.208 52.228 52.037 -0.028 0.000 0.758 248 A CB -0.492 18.484 19.000 -0.040 0.000 0.991 248 A HN 0.416 nan 8.150 nan 0.000 0.502 249 Q N 1.031 120.799 119.800 -0.054 0.000 2.241 249 Q HA 0.477 4.784 4.340 -0.054 0.000 0.262 249 Q C -2.518 173.454 176.000 -0.046 0.000 1.014 249 Q CA -2.121 53.659 55.803 -0.038 0.000 0.885 249 Q CB 0.283 29.013 28.738 -0.014 0.000 1.311 249 Q HN 0.480 nan 8.270 nan 0.000 0.461 250 P HA -0.022 nan 4.420 nan 0.000 0.264 250 P C 0.531 177.812 177.300 -0.032 0.000 1.193 250 P CA -0.097 62.983 63.100 -0.033 0.000 0.763 250 P CB 0.475 32.162 31.700 -0.022 0.000 0.810 251 L N 3.853 125.047 121.223 -0.048 0.000 2.141 251 L HA -0.056 4.252 4.340 -0.054 0.000 0.209 251 L C 0.574 177.439 176.870 -0.009 0.000 1.094 251 L CA 1.335 56.144 54.840 -0.052 0.000 0.763 251 L CB -0.960 41.054 42.059 -0.075 0.000 0.908 251 L HN 0.393 nan 8.230 nan 0.000 0.437 252 K N 1.098 121.495 120.400 -0.006 0.000 3.419 252 K HA -0.313 3.974 4.320 -0.054 0.000 0.272 252 K C 0.462 177.072 176.600 0.017 0.000 0.973 252 K CA 0.724 57.016 56.287 0.008 0.000 0.749 252 K CB -2.284 30.227 32.500 0.019 0.000 1.403 252 K HN 0.815 nan 8.250 nan 0.000 0.456 253 N N -1.245 117.461 118.700 0.011 0.000 2.878 253 N HA -0.222 4.485 4.740 -0.054 0.000 0.247 253 N C -0.737 174.792 175.510 0.033 0.000 1.021 253 N CA 1.642 54.704 53.050 0.019 0.000 0.873 253 N CB -0.485 38.014 38.487 0.020 0.000 1.128 253 N HN 0.529 nan 8.380 nan 0.000 0.571 254 R N 0.351 120.875 120.500 0.041 0.000 2.500 254 R HA 0.380 4.687 4.340 -0.054 0.000 0.275 254 R C -0.346 175.986 176.300 0.053 0.000 1.051 254 R CA -0.316 55.825 56.100 0.068 0.000 1.088 254 R CB 0.824 31.190 30.300 0.109 0.000 1.063 254 R HN 0.354 nan 8.270 nan 0.000 0.511 255 Q N 2.032 121.877 119.800 0.075 0.000 2.322 255 Q HA 0.356 4.663 4.340 -0.054 0.000 0.265 255 Q C -0.639 175.424 176.000 0.104 0.000 0.985 255 Q CA -0.486 55.355 55.803 0.063 0.000 0.849 255 Q CB 2.099 30.869 28.738 0.052 0.000 1.274 255 Q HN 0.436 nan 8.270 nan 0.000 0.449 256 I N 2.969 123.588 120.570 0.082 0.000 2.416 256 I HA 0.186 4.323 4.170 -0.054 0.000 0.288 256 I C 0.023 176.227 176.117 0.146 0.000 1.051 256 I CA -0.087 61.298 61.300 0.141 0.000 1.375 256 I CB 0.588 38.619 38.000 0.050 0.000 1.407 256 I HN 0.318 nan 8.210 nan 0.000 0.516 257 K N 4.924 125.436 120.400 0.186 0.000 2.156 257 K HA 0.757 5.044 4.320 -0.054 0.000 0.254 257 K C -0.627 176.036 176.600 0.105 0.000 0.950 257 K CA -0.649 55.698 56.287 0.100 0.000 0.849 257 K CB 2.079 34.609 32.500 0.050 0.000 1.100 257 K HN 0.683 nan 8.250 nan 0.000 0.434 258 A N 0.747 123.521 122.820 -0.075 0.000 2.324 258 A HA 0.273 4.560 4.320 -0.054 0.000 0.330 258 A C 0.772 178.074 177.584 -0.469 0.000 1.165 258 A CA -0.588 51.228 52.037 -0.369 0.000 0.813 258 A CB 0.970 19.552 19.000 -0.697 0.000 1.197 258 A HN 0.801 nan 8.150 nan 0.000 0.484 259 S N 0.880 116.190 115.700 -0.650 0.000 2.522 259 S HA 0.179 4.616 4.470 -0.054 0.000 0.227 259 S C 0.212 174.800 174.600 -0.019 0.000 0.986 259 S CA 0.483 58.365 58.200 -0.531 0.000 0.929 259 S CB -0.723 61.796 63.200 -1.134 0.000 0.769 259 S HN 1.026 nan 8.310 nan 0.000 0.529 260 F N 0.026 119.948 119.950 -0.047 0.000 2.561 260 F HA 0.819 5.313 4.527 -0.055 0.000 0.321 260 F C -0.210 175.545 175.800 -0.076 0.000 1.065 260 F CA -1.658 56.305 58.000 -0.061 0.000 0.934 260 F CB 1.179 40.069 39.000 -0.183 0.000 1.215 260 F HN -0.305 nan 8.300 nan 0.000 0.471 261 K N 0.000 120.271 120.400 -0.216 0.000 2.780 261 K HA 0.000 4.287 4.320 -0.054 0.000 0.191 261 K CA 0.000 56.054 56.287 -0.389 0.000 0.838 261 K CB 0.000 32.156 32.500 -0.573 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543