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 1om8_1_A DATA FIRST_RESID 3 DATA SEQUENCE GTSSAFTQID NFSHFYDRGD HLVNGKPSFT VDQVADQLTR SGASWHDXXN DATA SEQUENCE DGVINLTYTF LTAPPVGYAS RGLGTFSQFS ALQKEQAKLS LESWADVAKV DATA SEQUENCE TFTEGPAARG DDGHMTFANF SASNGGAAFA YLPNSSRKGE SWYLINKDYQ DATA SEQUENCE VNKTPGEGNY GRQTLTHEIG HTLGLSHPGD XXXXXXNPTY RDAVYAEDTR DATA SEQUENCE AYSVMSYWSE KNTGQVFTKT GEGAYASAPL LDDIAAVQKL YGANLETRAD DATA SEQUENCE DTVYGFNSTA DRDFYSATSS TDKLIFSVWD GGGNDTLDFS GFSQNQKINL DATA SEQUENCE TAGSFSDVGG MTGNVSIAQG VTIENAIGGS GNDLLIGNDA ANVLKGGAGN DATA SEQUENCE DIIYGGGGAD VLWGGTGSDT FVFGAVSDST PKAADIIKDF QSGFDKIDLT DATA SEQUENCE AITKLGGLNF VDAFTGHAGD AIVSYHQXSN AGSLQVDFSG QGVADFLVTT DATA SEQUENCE VGQVATYDIV A 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.925 174.900 0.041 0.000 0.946 3 G CA 0.000 45.123 45.100 0.039 0.000 0.502 4 T N -1.976 112.626 114.554 0.081 0.000 2.858 4 T HA 0.751 5.100 4.350 -0.002 0.000 0.285 4 T C 0.647 175.435 174.700 0.148 0.000 1.052 4 T CA 0.539 62.700 62.100 0.102 0.000 1.009 4 T CB 1.178 70.139 68.868 0.155 0.000 1.241 4 T HN 1.741 nan 8.240 nan 0.000 0.542 5 S N 0.399 116.208 115.700 0.182 0.000 2.624 5 S HA 0.298 4.767 4.470 -0.002 0.000 0.263 5 S C 1.284 175.991 174.600 0.179 0.000 1.287 5 S CA -0.328 57.973 58.200 0.169 0.000 0.990 5 S CB 0.508 63.816 63.200 0.180 0.000 0.950 5 S HN 0.699 nan 8.310 nan 0.000 0.561 6 S N 0.922 116.698 115.700 0.126 0.000 2.402 6 S HA -0.015 4.454 4.470 -0.002 0.000 0.229 6 S C 2.212 176.866 174.600 0.090 0.000 1.021 6 S CA 0.894 59.151 58.200 0.093 0.000 0.974 6 S CB -0.972 62.267 63.200 0.064 0.000 0.800 6 S HN 0.871 nan 8.310 nan 0.000 0.484 7 A N 1.018 123.907 122.820 0.116 0.000 1.902 7 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 7 A C 1.886 179.544 177.584 0.124 0.000 1.181 7 A CA 1.386 53.487 52.037 0.107 0.000 0.623 7 A CB -0.795 18.285 19.000 0.133 0.000 0.818 7 A HN 0.511 nan 8.150 nan 0.000 0.443 8 F N 1.307 121.316 119.950 0.097 0.000 2.113 8 F HA -0.107 4.419 4.527 -0.002 0.000 0.297 8 F C 2.422 178.262 175.800 0.067 0.000 1.103 8 F CA 2.198 60.260 58.000 0.104 0.000 1.248 8 F CB -0.772 38.301 39.000 0.122 0.000 0.999 8 F HN 0.190 nan 8.300 nan 0.000 0.475 9 T N 0.382 114.925 114.554 -0.019 0.000 2.759 9 T HA -0.252 4.097 4.350 -0.002 0.000 0.269 9 T C 1.856 176.466 174.700 -0.149 0.000 1.042 9 T CA 1.844 63.888 62.100 -0.094 0.000 1.140 9 T CB -0.330 68.572 68.868 0.056 0.000 0.864 9 T HN 0.427 nan 8.240 nan 0.000 0.455 10 Q N -0.169 119.575 119.800 -0.094 0.000 2.124 10 Q HA -0.029 4.311 4.340 -0.002 0.000 0.202 10 Q C 2.334 178.279 176.000 -0.092 0.000 0.977 10 Q CA 0.966 56.729 55.803 -0.067 0.000 0.850 10 Q CB -0.141 28.570 28.738 -0.045 0.000 0.901 10 Q HN 0.438 nan 8.270 nan 0.000 0.429 11 I N 0.829 121.280 120.570 -0.198 0.000 2.163 11 I HA -0.232 3.937 4.170 -0.002 0.000 0.240 11 I C 2.002 177.934 176.117 -0.307 0.000 1.081 11 I CA 1.410 62.570 61.300 -0.234 0.000 1.353 11 I CB -0.940 36.859 38.000 -0.334 0.000 1.054 11 I HN 0.241 nan 8.210 nan 0.000 0.407 12 D N 1.132 121.192 120.400 -0.567 0.000 2.104 12 D HA -0.253 4.386 4.640 -0.002 0.000 0.194 12 D C 1.913 178.185 176.300 -0.048 0.000 0.994 12 D CA 1.736 55.503 54.000 -0.388 0.000 0.830 12 D CB -0.187 40.287 40.800 -0.543 0.000 0.959 12 D HN 0.234 nan 8.370 nan 0.000 0.452 13 N N -1.420 117.256 118.700 -0.041 0.000 2.120 13 N HA -0.179 4.560 4.740 -0.002 0.000 0.188 13 N C 1.638 177.231 175.510 0.139 0.000 1.024 13 N CA 1.050 54.144 53.050 0.075 0.000 0.852 13 N CB -0.410 38.117 38.487 0.065 0.000 1.003 13 N HN 0.167 nan 8.380 nan 0.000 0.424 14 F N 1.085 121.015 119.950 -0.034 0.000 2.186 14 F HA -0.037 4.489 4.527 -0.002 0.000 0.299 14 F C 2.579 178.402 175.800 0.038 0.000 1.090 14 F CA 1.499 59.490 58.000 -0.016 0.000 1.307 14 F CB -0.808 38.147 39.000 -0.075 0.000 1.019 14 F HN 0.155 nan 8.300 nan 0.000 0.489 15 S N -1.283 114.341 115.700 -0.127 0.000 2.419 15 S HA -0.238 4.231 4.470 -0.002 0.000 0.235 15 S C 1.745 176.127 174.600 -0.362 0.000 1.019 15 S CA 1.639 59.675 58.200 -0.273 0.000 0.982 15 S CB -0.856 62.153 63.200 -0.318 0.000 0.789 15 S HN 0.576 nan 8.310 nan 0.000 0.490 16 H N -1.228 117.781 119.070 -0.101 0.000 2.652 16 H HA 0.304 4.859 4.556 -0.002 0.000 0.274 16 H C 1.192 176.461 175.328 -0.098 0.000 1.021 16 H CA -0.063 55.942 56.048 -0.072 0.000 1.187 16 H CB -0.187 29.534 29.762 -0.068 0.000 1.505 16 H HN 0.488 nan 8.280 nan 0.000 0.530 17 F N 1.059 120.865 119.950 -0.240 0.000 2.154 17 F HA -0.271 4.255 4.527 -0.002 0.000 0.301 17 F C 0.922 176.437 175.800 -0.475 0.000 1.087 17 F CA 1.534 59.287 58.000 -0.412 0.000 1.274 17 F CB -0.036 38.566 39.000 -0.664 0.000 1.009 17 F HN 0.034 nan 8.300 nan 0.000 0.485 18 Y N -0.123 120.199 120.300 0.037 0.000 2.607 18 Y HA 0.204 4.753 4.550 -0.002 0.000 0.266 18 Y C 0.218 176.204 175.900 0.143 0.000 1.178 18 Y CA -1.225 56.925 58.100 0.083 0.000 1.226 18 Y CB -0.877 37.717 38.460 0.222 0.000 1.144 18 Y HN -0.208 nan 8.280 nan 0.000 0.528 19 D N 1.652 122.152 120.400 0.166 0.000 2.506 19 D HA 0.062 4.701 4.640 -0.002 0.000 0.234 19 D C 0.230 176.700 176.300 0.283 0.000 1.143 19 D CA 0.701 54.816 54.000 0.192 0.000 0.871 19 D CB 0.609 41.484 40.800 0.126 0.000 1.190 19 D HN 0.265 nan 8.370 nan 0.000 0.459 20 R N 0.396 121.073 120.500 0.295 0.000 2.803 20 R HA 0.729 5.068 4.340 -0.002 0.000 0.276 20 R C 0.109 176.576 176.300 0.279 0.000 0.978 20 R CA -0.973 55.314 56.100 0.312 0.000 0.939 20 R CB 2.179 32.629 30.300 0.250 0.000 1.179 20 R HN 0.588 nan 8.270 nan 0.000 0.472 21 G N 1.162 110.089 108.800 0.212 0.000 2.705 21 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.686 21 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.686 21 G C -0.510 174.547 174.900 0.260 0.000 1.285 21 G CA -0.359 44.847 45.100 0.178 0.000 0.800 21 G HN 0.815 nan 8.290 nan 0.000 0.611 22 D N 0.471 120.967 120.400 0.159 0.000 2.737 22 D HA -0.206 4.433 4.640 -0.002 0.000 0.233 22 D C 0.674 177.109 176.300 0.224 0.000 1.155 22 D CA 2.452 56.545 54.000 0.155 0.000 0.667 22 D CB -1.248 39.628 40.800 0.126 0.000 1.060 22 D HN 1.570 nan 8.370 nan 0.000 0.427 23 H N -2.638 116.464 119.070 0.053 0.000 3.003 23 H HA 0.521 5.076 4.556 -0.002 0.000 0.327 23 H C -0.934 174.410 175.328 0.027 0.000 1.353 23 H CA -0.936 55.130 56.048 0.029 0.000 1.142 23 H CB 0.481 30.252 29.762 0.015 0.000 1.864 23 H HN -0.053 nan 8.280 nan 0.000 0.529 24 L N 1.393 122.623 121.223 0.013 0.000 2.343 24 L HA 0.638 4.977 4.340 -0.002 0.000 0.275 24 L C -0.315 176.536 176.870 -0.031 0.000 1.056 24 L CA -1.229 53.571 54.840 -0.067 0.000 0.804 24 L CB 1.751 43.800 42.059 -0.017 0.000 1.203 24 L HN 0.310 nan 8.230 nan 0.000 0.440 25 V N 2.133 121.996 119.914 -0.085 0.000 2.668 25 V HA 0.299 4.418 4.120 -0.002 0.000 0.304 25 V C -0.303 175.777 176.094 -0.024 0.000 1.071 25 V CA -0.711 61.573 62.300 -0.026 0.000 0.894 25 V CB 1.721 33.518 31.823 -0.043 0.000 1.008 25 V HN 0.890 nan 8.190 nan 0.000 0.425 26 N N 3.519 122.221 118.700 0.004 0.000 2.725 26 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 26 N C 1.189 176.680 175.510 -0.031 0.000 1.103 26 N CA 1.715 54.778 53.050 0.022 0.000 0.707 26 N CB -1.099 37.467 38.487 0.131 0.000 1.043 26 N HN 1.673 nan 8.380 nan 0.000 0.553 27 G N -1.400 107.376 108.800 -0.040 0.000 2.175 27 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.265 27 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.265 27 G C 0.064 174.910 174.900 -0.090 0.000 0.979 27 G CA 1.293 46.359 45.100 -0.057 0.000 0.663 27 G HN 0.597 nan 8.290 nan 0.000 0.533 28 K N 0.722 121.052 120.400 -0.118 0.000 2.281 28 K HA 0.582 4.901 4.320 -0.002 0.000 0.242 28 K C -2.598 173.905 176.600 -0.160 0.000 0.971 28 K CA -2.263 53.926 56.287 -0.164 0.000 0.834 28 K CB 2.499 34.848 32.500 -0.252 0.000 1.181 28 K HN -0.024 nan 8.250 nan 0.000 0.435 29 P HA -0.034 nan 4.420 nan 0.000 0.271 29 P C -0.686 176.501 177.300 -0.189 0.000 1.216 29 P CA -0.155 62.873 63.100 -0.120 0.000 0.776 29 P CB 1.164 32.867 31.700 0.005 0.000 0.881 30 S N 3.166 118.758 115.700 -0.180 0.000 2.489 30 S HA 0.439 4.908 4.470 -0.002 0.000 0.277 30 S C -0.691 174.010 174.600 0.168 0.000 1.230 30 S CA -0.488 57.616 58.200 -0.160 0.000 1.053 30 S CB -0.637 62.255 63.200 -0.513 0.000 0.955 30 S HN 0.140 nan 8.310 nan 0.000 0.488 31 F N 3.127 123.056 119.950 -0.036 0.000 2.450 31 F HA 0.393 4.919 4.527 -0.002 0.000 0.332 31 F C 1.337 177.103 175.800 -0.057 0.000 1.093 31 F CA -1.362 56.579 58.000 -0.098 0.000 1.003 31 F CB 1.503 40.313 39.000 -0.316 0.000 1.151 31 F HN 0.670 nan 8.300 nan 0.000 0.474 32 T N -0.926 113.699 114.554 0.118 0.000 2.754 32 T HA 0.276 4.625 4.350 -0.002 0.000 0.286 32 T C 1.346 176.090 174.700 0.073 0.000 0.997 32 T CA -0.687 61.471 62.100 0.097 0.000 0.982 32 T CB 0.734 69.633 68.868 0.051 0.000 1.027 32 T HN 0.263 nan 8.240 nan 0.000 0.529 33 V N 1.156 121.133 119.914 0.104 0.000 2.332 33 V HA -0.160 3.959 4.120 -0.002 0.000 0.248 33 V C 2.477 178.588 176.094 0.029 0.000 1.055 33 V CA 2.144 64.503 62.300 0.099 0.000 1.038 33 V CB -0.858 31.036 31.823 0.118 0.000 0.651 33 V HN 0.848 nan 8.190 nan 0.000 0.450 34 D N -0.530 119.870 120.400 0.001 0.000 2.144 34 D HA -0.160 4.479 4.640 -0.002 0.000 0.200 34 D C 2.337 178.569 176.300 -0.112 0.000 0.978 34 D CA 1.075 55.050 54.000 -0.041 0.000 0.833 34 D CB -0.191 40.587 40.800 -0.037 0.000 0.961 34 D HN 0.531 nan 8.370 nan 0.000 0.470 35 Q N 0.092 119.784 119.800 -0.180 0.000 2.119 35 Q HA -0.067 4.272 4.340 -0.002 0.000 0.201 35 Q C 2.326 178.126 176.000 -0.333 0.000 0.972 35 Q CA 0.716 56.286 55.803 -0.388 0.000 0.847 35 Q CB 0.185 28.518 28.738 -0.675 0.000 0.903 35 Q HN 0.154 nan 8.270 nan 0.000 0.433 36 V N 0.781 120.581 119.914 -0.190 0.000 2.453 36 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 36 V C 2.245 178.296 176.094 -0.071 0.000 1.048 36 V CA 1.601 63.802 62.300 -0.165 0.000 1.049 36 V CB -0.899 30.875 31.823 -0.082 0.000 0.672 36 V HN 0.363 nan 8.190 nan 0.000 0.457 37 A N 0.140 122.933 122.820 -0.046 0.000 1.940 37 A HA -0.266 4.053 4.320 -0.002 0.000 0.219 37 A C 1.973 179.523 177.584 -0.056 0.000 1.176 37 A CA 2.156 54.177 52.037 -0.027 0.000 0.631 37 A CB -0.574 18.412 19.000 -0.023 0.000 0.814 37 A HN 0.542 nan 8.150 nan 0.000 0.446 38 D N -1.078 119.267 120.400 -0.092 0.000 2.097 38 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 38 D C 2.093 178.350 176.300 -0.071 0.000 0.984 38 D CA 1.674 55.616 54.000 -0.097 0.000 0.826 38 D CB -0.427 40.289 40.800 -0.139 0.000 0.973 38 D HN 0.533 nan 8.370 nan 0.000 0.460 39 Q N 0.576 120.333 119.800 -0.072 0.000 2.084 39 Q HA -0.042 4.297 4.340 -0.002 0.000 0.202 39 Q C 2.046 178.062 176.000 0.027 0.000 0.978 39 Q CA 1.102 56.908 55.803 0.005 0.000 0.844 39 Q CB -0.384 28.374 28.738 0.034 0.000 0.898 39 Q HN 0.282 nan 8.270 nan 0.000 0.426 40 L N -0.059 121.175 121.223 0.017 0.000 2.465 40 L HA -0.012 4.327 4.340 -0.002 0.000 0.224 40 L C 1.233 178.091 176.870 -0.021 0.000 1.145 40 L CA 1.353 56.205 54.840 0.020 0.000 0.834 40 L CB -0.318 41.767 42.059 0.044 0.000 0.944 40 L HN 0.365 nan 8.230 nan 0.000 0.451 41 T N -4.247 110.283 114.554 -0.040 0.000 3.228 41 T HA 0.106 4.455 4.350 -0.002 0.000 0.278 41 T C 1.467 176.130 174.700 -0.060 0.000 1.014 41 T CA -0.631 61.427 62.100 -0.071 0.000 0.904 41 T CB -0.027 68.783 68.868 -0.097 0.000 1.110 41 T HN 0.348 nan 8.240 nan 0.000 0.541 42 R N 1.351 121.831 120.500 -0.033 0.000 2.285 42 R HA -0.020 4.319 4.340 -0.002 0.000 0.213 42 R C 2.047 178.333 176.300 -0.024 0.000 1.068 42 R CA 1.426 57.512 56.100 -0.022 0.000 1.004 42 R CB -0.729 29.574 30.300 0.006 0.000 0.873 42 R HN 0.473 nan 8.270 nan 0.000 0.467 43 S N -0.090 115.589 115.700 -0.034 0.000 2.453 43 S HA 0.080 4.549 4.470 -0.002 0.000 0.231 43 S C 1.676 176.247 174.600 -0.049 0.000 1.005 43 S CA 0.507 58.685 58.200 -0.036 0.000 0.949 43 S CB -0.128 63.042 63.200 -0.049 0.000 0.774 43 S HN 0.662 nan 8.310 nan 0.000 0.510 44 G N 0.824 109.586 108.800 -0.064 0.000 2.184 44 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.264 44 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.264 44 G C 0.199 175.053 174.900 -0.076 0.000 0.975 44 G CA 0.104 45.168 45.100 -0.060 0.000 0.642 44 G HN 1.382 nan 8.290 nan 0.000 0.536 45 A N 0.013 122.765 122.820 -0.115 0.000 2.328 45 A HA 0.878 5.197 4.320 -0.002 0.000 0.284 45 A C 0.565 178.005 177.584 -0.240 0.000 1.160 45 A CA 0.946 52.884 52.037 -0.165 0.000 0.818 45 A CB 0.847 19.728 19.000 -0.198 0.000 1.087 45 A HN 2.110 nan 8.150 nan 0.000 0.504 46 S N 1.139 116.653 115.700 -0.310 0.000 2.587 46 S HA 0.609 5.078 4.470 -0.002 0.000 0.269 46 S C -1.061 173.214 174.600 -0.541 0.000 1.154 46 S CA -0.865 57.129 58.200 -0.342 0.000 0.824 46 S CB 0.208 63.235 63.200 -0.288 0.000 1.118 46 S HN 0.691 nan 8.310 nan 0.000 0.462 47 W N 0.888 122.107 121.300 -0.136 0.000 2.184 47 W HA 0.525 5.184 4.660 -0.002 0.000 0.338 47 W C 0.420 176.729 176.519 -0.349 0.000 1.257 47 W CA 0.129 57.337 57.345 -0.229 0.000 1.243 47 W CB 0.485 29.866 29.460 -0.131 0.000 1.122 47 W HN 0.723 nan 8.180 nan 0.000 0.585 48 H N 0.406 119.676 119.070 0.333 0.000 2.524 48 H HA 0.179 4.734 4.556 -0.002 0.000 0.353 48 H C -0.142 175.275 175.328 0.148 0.000 1.136 48 H CA -0.951 55.218 56.048 0.201 0.000 1.193 48 H CB 1.403 31.240 29.762 0.125 0.000 1.558 48 H HN 0.240 nan 8.280 nan 0.000 0.515 53 D N -1.631 118.780 120.400 0.017 0.000 2.349 53 D HA 0.496 5.135 4.640 -0.002 0.000 0.215 53 D C 1.873 178.181 176.300 0.014 0.000 1.016 53 D CA 1.788 55.794 54.000 0.010 0.000 0.870 53 D CB -0.483 40.315 40.800 -0.003 0.000 0.917 53 D HN 2.305 nan 8.370 nan 0.000 0.524 54 G N -1.353 107.461 108.800 0.024 0.000 2.176 54 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.253 54 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.253 54 G C 0.400 175.317 174.900 0.028 0.000 0.979 54 G CA 0.465 45.585 45.100 0.033 0.000 0.641 54 G HN 1.212 nan 8.290 nan 0.000 0.530 55 V N 1.683 121.598 119.914 0.003 0.000 2.841 55 V HA 0.604 4.723 4.120 -0.002 0.000 0.310 55 V C -0.081 175.965 176.094 -0.079 0.000 1.090 55 V CA -1.206 61.073 62.300 -0.036 0.000 0.930 55 V CB 2.099 33.892 31.823 -0.050 0.000 1.014 55 V HN 0.183 nan 8.190 nan 0.000 0.425 56 I N 3.836 124.308 120.570 -0.163 0.000 2.342 56 I HA 0.376 4.545 4.170 -0.002 0.000 0.291 56 I C -0.181 175.738 176.117 -0.329 0.000 1.010 56 I CA -0.166 60.987 61.300 -0.244 0.000 1.308 56 I CB 1.215 38.971 38.000 -0.407 0.000 1.400 56 I HN 0.609 nan 8.210 nan 0.000 0.488 57 N N 8.118 126.653 118.700 -0.274 0.000 2.511 57 N HA 0.469 5.208 4.740 -0.002 0.000 0.249 57 N C -0.698 174.621 175.510 -0.319 0.000 0.971 57 N CA -0.393 52.493 53.050 -0.274 0.000 0.938 57 N CB 2.222 40.611 38.487 -0.163 0.000 1.131 57 N HN 0.418 nan 8.380 nan 0.000 0.505 58 L N 1.088 122.072 121.223 -0.398 0.000 2.331 58 L HA 0.557 4.896 4.340 -0.002 0.000 0.275 58 L C 0.957 177.749 176.870 -0.130 0.000 1.022 58 L CA -0.788 53.826 54.840 -0.376 0.000 0.812 58 L CB 1.698 43.446 42.059 -0.519 0.000 1.257 58 L HN 0.414 nan 8.230 nan 0.000 0.435 59 T N -1.606 112.903 114.554 -0.075 0.000 2.950 59 T HA 0.715 5.064 4.350 -0.002 0.000 0.288 59 T C -0.859 173.819 174.700 -0.036 0.000 1.035 59 T CA -0.654 61.452 62.100 0.010 0.000 1.028 59 T CB 1.725 70.650 68.868 0.095 0.000 1.109 59 T HN 0.518 nan 8.240 nan 0.000 0.514 60 Y N -1.997 118.187 120.300 -0.193 0.000 2.571 60 Y HA 0.763 5.312 4.550 -0.002 0.000 0.341 60 Y C -1.044 174.660 175.900 -0.327 0.000 1.076 60 Y CA -1.154 56.707 58.100 -0.399 0.000 1.029 60 Y CB 1.258 39.598 38.460 -0.199 0.000 1.308 60 Y HN 0.742 nan 8.280 nan 0.000 0.461 61 T N 3.294 117.693 114.554 -0.259 0.000 2.886 61 T HA 0.489 4.838 4.350 -0.002 0.000 0.292 61 T C -1.457 173.140 174.700 -0.171 0.000 1.012 61 T CA -0.550 61.439 62.100 -0.186 0.000 0.982 61 T CB 0.728 69.632 68.868 0.060 0.000 1.018 61 T HN 0.441 nan 8.240 nan 0.000 0.451 62 F N 3.091 123.081 119.950 0.067 0.000 2.368 62 F HA 0.380 4.906 4.527 -0.002 0.000 0.362 62 F C 0.732 176.549 175.800 0.028 0.000 1.137 62 F CA -1.231 56.752 58.000 -0.030 0.000 1.161 62 F CB -0.097 38.882 39.000 -0.035 0.000 1.265 62 F HN 0.277 nan 8.300 nan 0.000 0.530 63 L N 2.859 124.186 121.223 0.173 0.000 2.559 63 L HA 0.007 4.346 4.340 -0.002 0.000 0.282 63 L C 1.436 178.536 176.870 0.384 0.000 1.232 63 L CA 0.269 55.260 54.840 0.251 0.000 0.885 63 L CB 0.327 42.568 42.059 0.304 0.000 1.131 63 L HN 0.741 nan 8.230 nan 0.000 0.498 64 T N -1.605 113.114 114.554 0.275 0.000 3.040 64 T HA 0.494 4.843 4.350 -0.002 0.000 0.250 64 T C 0.321 175.152 174.700 0.218 0.000 1.058 64 T CA 0.248 62.509 62.100 0.269 0.000 0.988 64 T CB 0.490 69.448 68.868 0.150 0.000 0.993 64 T HN 0.672 nan 8.240 nan 0.000 0.519 65 A N 1.969 124.760 122.820 -0.050 0.000 2.606 65 A HA 0.753 5.072 4.320 -0.002 0.000 0.293 65 A C -3.106 173.821 177.584 -1.096 0.000 1.082 65 A CA -1.907 49.810 52.037 -0.534 0.000 0.685 65 A CB 1.063 19.927 19.000 -0.227 0.000 1.284 65 A HN 0.095 nan 8.150 nan 0.000 0.408 66 P HA 0.256 nan 4.420 nan 0.000 0.267 66 P C -2.482 174.635 177.300 -0.305 0.000 1.205 66 P CA -0.420 62.047 63.100 -1.055 0.000 0.765 66 P CB 0.024 31.174 31.700 -0.916 0.000 0.828 67 P HA 0.051 nan 4.420 nan 0.000 0.273 67 P C -0.097 177.271 177.300 0.112 0.000 1.250 67 P CA -0.245 62.908 63.100 0.089 0.000 0.793 67 P CB 0.476 32.305 31.700 0.214 0.000 1.011 68 V N 0.734 120.695 119.914 0.078 0.000 2.617 68 V HA 0.194 4.313 4.120 -0.002 0.000 0.304 68 V C 1.830 177.976 176.094 0.087 0.000 1.040 68 V CA 1.942 64.282 62.300 0.067 0.000 1.149 68 V CB -0.537 31.311 31.823 0.042 0.000 0.914 68 V HN 1.107 nan 8.190 nan 0.000 0.487 69 G N 3.661 112.506 108.800 0.075 0.000 2.179 69 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.260 69 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.260 69 G C 0.650 175.576 174.900 0.044 0.000 0.977 69 G CA 0.805 45.932 45.100 0.045 0.000 0.641 69 G HN 1.027 nan 8.290 nan 0.000 0.533 70 Y N 1.337 121.637 120.300 -0.000 0.000 2.139 70 Y HA -0.069 4.480 4.550 -0.002 0.000 0.282 70 Y C 2.840 178.725 175.900 -0.026 0.000 1.179 70 Y CA 2.930 61.025 58.100 -0.007 0.000 1.161 70 Y CB -0.465 38.020 38.460 0.042 0.000 0.970 70 Y HN 0.541 nan 8.280 nan 0.000 0.511 71 A N -0.317 122.430 122.820 -0.122 0.000 2.024 71 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 71 A C 2.326 179.773 177.584 -0.228 0.000 1.164 71 A CA 1.872 53.796 52.037 -0.189 0.000 0.643 71 A CB -1.256 17.745 19.000 0.003 0.000 0.806 71 A HN 0.637 nan 8.150 nan 0.000 0.451 72 S N -0.513 115.079 115.700 -0.179 0.000 2.555 72 S HA -0.045 4.424 4.470 -0.002 0.000 0.230 72 S C 1.583 176.055 174.600 -0.212 0.000 0.978 72 S CA 0.665 58.773 58.200 -0.153 0.000 0.934 72 S CB -0.357 62.783 63.200 -0.100 0.000 0.766 72 S HN 0.642 nan 8.310 nan 0.000 0.533 73 R N 0.803 121.102 120.500 -0.335 0.000 2.299 73 R HA 0.224 4.563 4.340 -0.002 0.000 0.197 73 R C 1.500 177.588 176.300 -0.353 0.000 0.971 73 R CA 0.382 56.262 56.100 -0.366 0.000 1.030 73 R CB -0.530 29.470 30.300 -0.500 0.000 0.932 73 R HN 0.543 nan 8.270 nan 0.000 0.477 74 G N 1.416 110.028 108.800 -0.313 0.000 2.249 74 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.273 74 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.273 74 G C 0.452 175.233 174.900 -0.199 0.000 1.036 74 G CA 0.088 45.060 45.100 -0.214 0.000 0.824 74 G HN 0.311 nan 8.290 nan 0.000 0.504 75 L N -0.541 120.513 121.223 -0.282 0.000 2.585 75 L HA 0.421 4.760 4.340 -0.002 0.000 0.226 75 L C 2.015 179.008 176.870 0.204 0.000 1.113 75 L CA 0.507 55.276 54.840 -0.117 0.000 0.876 75 L CB -0.325 41.529 42.059 -0.341 0.000 1.072 75 L HN 1.033 nan 8.230 nan 0.000 0.468 76 G N 0.490 109.354 108.800 0.107 0.000 2.498 76 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.245 76 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.245 76 G C -0.028 175.101 174.900 0.381 0.000 1.204 76 G CA -0.212 45.017 45.100 0.215 0.000 0.933 76 G HN 0.082 nan 8.290 nan 0.000 0.574 77 T N 1.559 116.321 114.554 0.347 0.000 2.799 77 T HA 0.420 4.769 4.350 -0.002 0.000 0.296 77 T C 0.176 175.148 174.700 0.454 0.000 0.947 77 T CA 0.600 62.921 62.100 0.369 0.000 1.141 77 T CB 0.516 69.529 68.868 0.241 0.000 0.891 77 T HN 0.753 nan 8.240 nan 0.000 0.533 78 F N 3.792 123.924 119.950 0.304 0.000 2.418 78 F HA 0.482 5.008 4.527 -0.002 0.000 0.341 78 F C 0.466 176.367 175.800 0.168 0.000 1.120 78 F CA -0.257 57.852 58.000 0.182 0.000 1.232 78 F CB 0.621 39.468 39.000 -0.256 0.000 1.175 78 F HN 0.579 nan 8.300 nan 0.000 0.569 79 S N 4.885 120.141 115.700 -0.740 0.000 2.537 79 S HA 0.281 4.750 4.470 -0.002 0.000 0.270 79 S C -1.203 173.004 174.600 -0.654 0.000 1.142 79 S CA -1.104 56.828 58.200 -0.447 0.000 0.870 79 S CB 1.506 64.650 63.200 -0.092 0.000 1.112 79 S HN 0.959 nan 8.310 nan 0.000 0.466 80 Q N 1.001 120.666 119.800 -0.225 0.000 2.394 80 Q HA 0.379 4.718 4.340 -0.002 0.000 0.248 80 Q C -1.074 174.978 176.000 0.086 0.000 0.992 80 Q CA -0.503 55.289 55.803 -0.017 0.000 0.888 80 Q CB 0.329 29.143 28.738 0.127 0.000 1.257 80 Q HN 0.643 nan 8.270 nan 0.000 0.462 81 F N 1.707 121.579 119.950 -0.130 0.000 2.563 81 F HA 0.013 4.539 4.527 -0.002 0.000 0.363 81 F C 0.864 176.515 175.800 -0.248 0.000 1.123 81 F CA -0.096 57.770 58.000 -0.224 0.000 1.307 81 F CB 0.673 39.460 39.000 -0.354 0.000 1.115 81 F HN 0.603 nan 8.300 nan 0.000 0.592 82 S N 2.427 118.002 115.700 -0.207 0.000 2.634 82 S HA 0.522 4.991 4.470 -0.002 0.000 0.261 82 S C 1.116 175.573 174.600 -0.238 0.000 1.271 82 S CA -0.375 57.713 58.200 -0.188 0.000 0.985 82 S CB 1.032 64.112 63.200 -0.200 0.000 0.968 82 S HN 0.755 nan 8.310 nan 0.000 0.568 83 A N 0.316 123.025 122.820 -0.184 0.000 1.933 83 A HA -0.040 4.279 4.320 -0.002 0.000 0.218 83 A C 2.050 179.506 177.584 -0.214 0.000 1.175 83 A CA 1.624 53.549 52.037 -0.186 0.000 0.628 83 A CB -1.080 17.849 19.000 -0.118 0.000 0.814 83 A HN 0.924 nan 8.150 nan 0.000 0.444 84 L N -0.199 120.900 121.223 -0.207 0.000 2.046 84 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 84 L C 2.386 179.085 176.870 -0.285 0.000 1.077 84 L CA 2.298 57.014 54.840 -0.206 0.000 0.747 84 L CB -0.775 41.176 42.059 -0.180 0.000 0.896 84 L HN 0.504 nan 8.230 nan 0.000 0.432 85 Q N -0.533 119.019 119.800 -0.412 0.000 2.084 85 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 85 Q C 2.174 177.899 176.000 -0.459 0.000 0.978 85 Q CA 1.872 57.305 55.803 -0.617 0.000 0.844 85 Q CB -0.114 27.901 28.738 -1.206 0.000 0.898 85 Q HN 0.553 nan 8.270 nan 0.000 0.426 86 K N 0.662 120.770 120.400 -0.486 0.000 2.057 86 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 86 K C 2.039 178.495 176.600 -0.240 0.000 1.049 86 K CA 1.167 57.055 56.287 -0.665 0.000 0.931 86 K CB -0.084 31.838 32.500 -0.963 0.000 0.714 86 K HN 0.236 nan 8.250 nan 0.000 0.440 87 E N 0.917 121.000 120.200 -0.195 0.000 2.031 87 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 87 E C 2.113 178.661 176.600 -0.087 0.000 0.994 87 E CA 1.167 57.507 56.400 -0.101 0.000 0.800 87 E CB 0.218 29.857 29.700 -0.103 0.000 0.752 87 E HN 0.232 nan 8.360 nan 0.000 0.447 88 Q N -0.151 119.570 119.800 -0.131 0.000 2.119 88 Q HA -0.104 4.235 4.340 -0.002 0.000 0.201 88 Q C 2.099 178.037 176.000 -0.104 0.000 0.972 88 Q CA 1.215 56.952 55.803 -0.110 0.000 0.847 88 Q CB -0.339 28.311 28.738 -0.146 0.000 0.903 88 Q HN 0.337 nan 8.270 nan 0.000 0.433 89 A N 1.544 124.278 122.820 -0.143 0.000 1.902 89 A HA -0.206 4.114 4.320 -0.002 0.000 0.217 89 A C 2.092 179.569 177.584 -0.178 0.000 1.181 89 A CA 1.623 53.546 52.037 -0.189 0.000 0.623 89 A CB -0.348 18.470 19.000 -0.303 0.000 0.818 89 A HN 0.259 nan 8.150 nan 0.000 0.443 90 K N -0.425 119.929 120.400 -0.076 0.000 2.147 90 K HA -0.005 4.314 4.320 -0.002 0.000 0.205 90 K C 1.804 178.398 176.600 -0.011 0.000 1.049 90 K CA 1.187 57.455 56.287 -0.032 0.000 0.936 90 K CB -0.325 32.230 32.500 0.092 0.000 0.722 90 K HN 0.486 nan 8.250 nan 0.000 0.446 91 L N 0.327 121.549 121.223 -0.001 0.000 2.056 91 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 91 L C 2.370 179.270 176.870 0.049 0.000 1.078 91 L CA 0.970 55.838 54.840 0.046 0.000 0.749 91 L CB -0.395 41.693 42.059 0.050 0.000 0.901 91 L HN 0.098 nan 8.230 nan 0.000 0.433 92 S N 0.233 115.929 115.700 -0.006 0.000 2.356 92 S HA -0.123 4.346 4.470 -0.002 0.000 0.223 92 S C 2.007 176.624 174.600 0.028 0.000 1.032 92 S CA 1.147 59.341 58.200 -0.009 0.000 1.005 92 S CB -0.288 62.928 63.200 0.027 0.000 0.867 92 S HN 0.256 nan 8.310 nan 0.000 0.449 93 L N 1.272 122.437 121.223 -0.098 0.000 2.012 93 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 93 L C 2.727 179.642 176.870 0.074 0.000 1.073 93 L CA 1.740 56.376 54.840 -0.339 0.000 0.748 93 L CB -0.587 41.108 42.059 -0.607 0.000 0.891 93 L HN 0.417 nan 8.230 nan 0.000 0.431 94 E N 0.262 120.539 120.200 0.129 0.000 2.085 94 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 94 E C 2.206 178.952 176.600 0.243 0.000 0.994 94 E CA 1.760 58.295 56.400 0.225 0.000 0.801 94 E CB 0.016 29.817 29.700 0.168 0.000 0.743 94 E HN 0.547 nan 8.360 nan 0.000 0.453 95 S N -0.823 114.972 115.700 0.160 0.000 2.419 95 S HA -0.162 4.307 4.470 -0.002 0.000 0.233 95 S C 1.626 176.228 174.600 0.004 0.000 1.016 95 S CA 0.963 59.195 58.200 0.052 0.000 0.974 95 S CB -0.701 62.323 63.200 -0.293 0.000 0.786 95 S HN 0.490 nan 8.310 nan 0.000 0.492 96 W N 1.558 122.929 121.300 0.118 0.000 2.481 96 W HA 0.412 5.071 4.660 -0.002 0.000 0.293 96 W C 2.961 179.619 176.519 0.231 0.000 1.201 96 W CA 0.154 57.598 57.345 0.166 0.000 1.328 96 W CB -0.447 29.140 29.460 0.212 0.000 1.112 96 W HN 0.347 nan 8.180 nan 0.000 0.546 97 A N 0.398 123.574 122.820 0.594 0.000 1.978 97 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 97 A C 1.580 179.308 177.584 0.241 0.000 1.170 97 A CA 2.152 54.400 52.037 0.353 0.000 0.636 97 A CB -0.797 18.413 19.000 0.350 0.000 0.810 97 A HN 0.152 nan 8.150 nan 0.000 0.448 98 D N -0.496 120.065 120.400 0.269 0.000 2.149 98 D HA -0.133 4.506 4.640 -0.002 0.000 0.198 98 D C 2.056 178.514 176.300 0.265 0.000 0.990 98 D CA 1.968 56.142 54.000 0.290 0.000 0.839 98 D CB -0.194 40.815 40.800 0.347 0.000 0.948 98 D HN 0.526 nan 8.370 nan 0.000 0.460 99 V N -2.924 117.035 119.914 0.074 0.000 3.307 99 V HA 0.543 4.662 4.120 -0.002 0.000 0.253 99 V C 0.634 176.512 176.094 -0.361 0.000 1.149 99 V CA 0.522 62.582 62.300 -0.400 0.000 1.112 99 V CB 0.095 31.690 31.823 -0.379 0.000 0.777 99 V HN 0.084 nan 8.190 nan 0.000 0.464 100 A N -0.075 122.724 122.820 -0.035 0.000 2.469 100 A HA 0.699 5.018 4.320 -0.002 0.000 0.299 100 A C -0.238 177.371 177.584 0.041 0.000 1.098 100 A CA -0.945 51.102 52.037 0.017 0.000 0.737 100 A CB 1.202 20.293 19.000 0.151 0.000 1.312 100 A HN 0.268 nan 8.150 nan 0.000 0.414 101 K N 1.061 121.490 120.400 0.048 0.000 2.449 101 K HA 0.393 4.712 4.320 -0.002 0.000 0.237 101 K C -1.046 175.485 176.600 -0.114 0.000 1.265 101 K CA 0.218 56.508 56.287 0.004 0.000 1.193 101 K CB -0.265 32.261 32.500 0.042 0.000 1.515 101 K HN 0.333 nan 8.250 nan 0.000 0.259 102 V N 0.621 120.406 119.914 -0.215 0.000 2.888 102 V HA 0.323 4.442 4.120 -0.002 0.000 0.309 102 V C -0.121 175.633 176.094 -0.566 0.000 1.114 102 V CA -0.957 61.050 62.300 -0.489 0.000 0.940 102 V CB 2.313 33.733 31.823 -0.672 0.000 1.021 102 V HN 0.615 nan 8.190 nan 0.000 0.426 103 T N 0.296 114.444 114.554 -0.678 0.000 2.916 103 T HA 0.854 5.203 4.350 -0.002 0.000 0.292 103 T C -1.218 173.013 174.700 -0.781 0.000 1.055 103 T CA -0.555 61.212 62.100 -0.555 0.000 1.009 103 T CB 1.843 70.576 68.868 -0.225 0.000 1.118 103 T HN 0.206 nan 8.240 nan 0.000 0.497 104 F N 0.415 120.378 119.950 0.022 0.000 2.518 104 F HA 0.626 5.152 4.527 -0.002 0.000 0.323 104 F C 0.273 176.221 175.800 0.247 0.000 1.129 104 F CA -0.675 57.394 58.000 0.114 0.000 0.920 104 F CB 2.654 41.678 39.000 0.039 0.000 1.160 104 F HN 0.639 nan 8.300 nan 0.000 0.440 105 T N 1.852 116.600 114.554 0.323 0.000 2.879 105 T HA 0.202 4.551 4.350 -0.002 0.000 0.290 105 T C -0.707 173.787 174.700 -0.345 0.000 0.993 105 T CA -0.807 61.338 62.100 0.075 0.000 0.975 105 T CB 1.692 70.552 68.868 -0.012 0.000 0.981 105 T HN 0.567 nan 8.240 nan 0.000 0.439 106 E N 1.667 121.458 120.200 -0.681 0.000 2.376 106 E HA 0.470 4.819 4.350 -0.002 0.000 0.266 106 E C 0.253 176.576 176.600 -0.463 0.000 1.009 106 E CA 0.110 55.852 56.400 -1.096 0.000 0.902 106 E CB 0.258 29.544 29.700 -0.690 0.000 0.972 106 E HN 0.944 nan 8.360 nan 0.000 0.439 107 G N 4.289 112.867 108.800 -0.370 0.000 2.328 107 G HA2 0.091 4.050 3.960 -0.002 0.000 0.299 107 G HA3 0.091 4.050 3.960 -0.002 0.000 0.299 107 G C -3.058 171.827 174.900 -0.026 0.000 1.435 107 G CA -0.969 44.041 45.100 -0.149 0.000 0.865 107 G HN 0.411 nan 8.290 nan 0.000 0.601 108 P HA 0.465 nan 4.420 nan 0.000 0.274 108 P C 0.456 177.631 177.300 -0.208 0.000 1.256 108 P CA 0.329 63.375 63.100 -0.090 0.000 0.795 108 P CB 0.878 32.516 31.700 -0.104 0.000 1.038 109 A N 0.780 123.223 122.820 -0.629 0.000 2.561 109 A HA 0.413 4.732 4.320 -0.002 0.000 0.234 109 A C 0.410 177.881 177.584 -0.189 0.000 1.055 109 A CA 0.551 52.304 52.037 -0.474 0.000 0.756 109 A CB -0.888 17.788 19.000 -0.539 0.000 0.986 109 A HN 0.695 nan 8.150 nan 0.000 0.505 110 A N 1.314 124.073 122.820 -0.103 0.000 2.449 110 A HA 0.706 5.025 4.320 -0.002 0.000 0.302 110 A C 1.121 178.674 177.584 -0.051 0.000 1.048 110 A CA 0.143 52.138 52.037 -0.070 0.000 0.708 110 A CB 0.745 19.711 19.000 -0.056 0.000 1.274 110 A HN 1.903 nan 8.150 nan 0.000 0.410 111 R N 0.914 121.389 120.500 -0.041 0.000 2.139 111 R HA -0.070 4.269 4.340 -0.002 0.000 0.243 111 R C 1.882 178.168 176.300 -0.023 0.000 1.145 111 R CA 2.697 58.781 56.100 -0.027 0.000 0.976 111 R CB -1.385 nan 30.300 nan 0.000 0.866 111 R HN 1.716 nan 8.270 nan 0.000 0.449 112 G N 1.437 110.220 108.800 -0.029 0.000 2.813 112 G HA2 0.020 3.979 3.960 -0.002 0.000 0.209 112 G HA3 0.020 3.979 3.960 -0.002 0.000 0.209 112 G C 0.348 175.225 174.900 -0.038 0.000 1.150 112 G CA 0.507 45.590 45.100 -0.028 0.000 0.785 112 G HN 0.783 nan 8.290 nan 0.000 0.535 113 D N -0.763 119.609 120.400 -0.047 0.000 2.387 113 D HA 0.194 4.833 4.640 -0.002 0.000 0.251 113 D C 0.167 176.424 176.300 -0.072 0.000 1.141 113 D CA -0.760 53.195 54.000 -0.074 0.000 0.987 113 D CB 0.858 41.607 40.800 -0.085 0.000 1.116 113 D HN -0.120 nan 8.370 nan 0.000 0.491 114 D N -0.911 119.412 120.400 -0.128 0.000 2.349 114 D HA 0.296 4.935 4.640 -0.002 0.000 0.214 114 D C 0.518 176.739 176.300 -0.130 0.000 1.063 114 D CA 0.290 54.237 54.000 -0.088 0.000 0.847 114 D CB 0.629 41.367 40.800 -0.103 0.000 0.933 114 D HN 0.599 nan 8.370 nan 0.000 0.513 115 G N -0.441 108.196 108.800 -0.272 0.000 2.328 115 G HA2 0.150 4.109 3.960 -0.002 0.000 0.299 115 G HA3 0.150 4.109 3.960 -0.002 0.000 0.299 115 G C -1.953 172.730 174.900 -0.362 0.000 1.435 115 G CA -0.849 44.001 45.100 -0.418 0.000 0.865 115 G HN 0.117 nan 8.290 nan 0.000 0.601 116 H N 0.080 118.972 119.070 -0.297 0.000 2.771 116 H HA 0.670 5.225 4.556 -0.002 0.000 0.361 116 H C -0.844 174.463 175.328 -0.036 0.000 1.108 116 H CA -0.549 55.410 56.048 -0.149 0.000 1.201 116 H CB 1.735 31.462 29.762 -0.059 0.000 1.681 116 H HN 0.517 nan 8.280 nan 0.000 0.534 117 M N 2.583 121.850 119.600 -0.555 0.000 2.578 117 M HA 0.325 4.804 4.480 -0.002 0.000 0.321 117 M C -0.148 175.809 176.300 -0.571 0.000 1.182 117 M CA -0.842 54.216 55.300 -0.403 0.000 0.965 117 M CB 2.293 34.701 32.600 -0.320 0.000 1.694 117 M HN 0.670 nan 8.290 nan 0.000 0.461 118 T N -1.145 113.120 114.554 -0.481 0.000 2.906 118 T HA 0.796 5.145 4.350 -0.002 0.000 0.295 118 T C -1.114 173.169 174.700 -0.695 0.000 1.061 118 T CA -0.705 61.150 62.100 -0.408 0.000 1.000 118 T CB 1.270 70.014 68.868 -0.206 0.000 1.103 118 T HN 0.391 nan 8.240 nan 0.000 0.486 119 F N 0.677 120.341 119.950 -0.477 0.000 2.556 119 F HA 0.842 5.368 4.527 -0.002 0.000 0.314 119 F C 0.281 175.626 175.800 -0.757 0.000 1.106 119 F CA -0.471 57.124 58.000 -0.675 0.000 0.911 119 F CB 2.414 40.820 39.000 -0.991 0.000 1.190 119 F HN 1.170 nan 8.300 nan 0.000 0.448 120 A N 2.424 124.970 122.820 -0.457 0.000 2.566 120 A HA 0.675 4.994 4.320 -0.002 0.000 0.290 120 A C -1.746 176.015 177.584 0.295 0.000 1.071 120 A CA -0.995 50.908 52.037 -0.223 0.000 0.658 120 A CB 1.588 20.354 19.000 -0.391 0.000 1.285 120 A HN 0.605 nan 8.150 nan 0.000 0.427 121 N N -0.318 118.530 118.700 0.247 0.000 2.404 121 N HA 0.855 5.594 4.740 -0.002 0.000 0.297 121 N C -1.104 174.686 175.510 0.467 0.000 1.163 121 N CA 0.007 53.281 53.050 0.374 0.000 0.864 121 N CB 1.613 40.184 38.487 0.139 0.000 1.247 121 N HN 0.684 nan 8.380 nan 0.000 0.510 122 F N -2.121 118.038 119.950 0.348 0.000 2.629 122 F HA 0.531 5.057 4.527 -0.002 0.000 0.316 122 F C 0.813 176.757 175.800 0.242 0.000 1.081 122 F CA -1.037 57.174 58.000 0.352 0.000 0.954 122 F CB 1.022 40.276 39.000 0.422 0.000 1.337 122 F HN 0.393 nan 8.300 nan 0.000 0.474 123 S N -0.054 115.838 115.700 0.319 0.000 2.526 123 S HA 0.581 5.050 4.470 -0.002 0.000 0.220 123 S C 0.442 175.149 174.600 0.178 0.000 1.017 123 S CA 0.268 58.557 58.200 0.148 0.000 0.930 123 S CB -0.111 63.182 63.200 0.156 0.000 0.856 123 S HN 1.014 nan 8.310 nan 0.000 0.497 124 A N 1.632 124.654 122.820 0.336 0.000 2.269 124 A HA 0.677 4.996 4.320 -0.002 0.000 0.302 124 A C 1.207 178.955 177.584 0.273 0.000 1.266 124 A CA -0.350 51.838 52.037 0.251 0.000 0.894 124 A CB 0.243 19.366 19.000 0.204 0.000 1.147 124 A HN 0.264 nan 8.150 nan 0.000 0.537 125 S N 2.446 118.234 115.700 0.148 0.000 2.400 125 S HA -0.302 4.167 4.470 -0.002 0.000 0.234 125 S C 2.337 177.008 174.600 0.118 0.000 1.049 125 S CA 2.217 60.479 58.200 0.103 0.000 1.039 125 S CB -0.569 62.664 63.200 0.056 0.000 0.856 125 S HN 1.122 nan 8.310 nan 0.000 0.465 126 N N 0.889 119.647 118.700 0.098 0.000 2.503 126 N HA -0.033 4.706 4.740 -0.002 0.000 0.189 126 N C 1.703 177.232 175.510 0.031 0.000 1.048 126 N CA 1.384 54.457 53.050 0.039 0.000 0.905 126 N CB -1.117 37.374 38.487 0.006 0.000 0.951 126 N HN 0.593 nan 8.380 nan 0.000 0.446 127 G N -1.221 107.691 108.800 0.187 0.000 2.551 127 G HA2 0.453 4.412 3.960 -0.002 0.000 0.216 127 G HA3 0.453 4.412 3.960 -0.002 0.000 0.216 127 G C 0.953 175.992 174.900 0.232 0.000 1.137 127 G CA 0.853 46.032 45.100 0.131 0.000 0.798 127 G HN 1.516 nan 8.290 nan 0.000 0.536 128 G N -1.781 107.160 108.800 0.235 0.000 2.612 128 G HA2 0.319 4.278 3.960 -0.002 0.000 0.686 128 G HA3 0.319 4.278 3.960 -0.002 0.000 0.686 128 G C 0.815 175.763 174.900 0.079 0.000 1.274 128 G CA 0.079 45.240 45.100 0.101 0.000 0.849 128 G HN 1.033 nan 8.290 nan 0.000 0.595 129 A N -0.212 122.505 122.820 -0.171 0.000 1.933 129 A HA 0.634 4.953 4.320 -0.002 0.000 0.218 129 A C 1.617 179.153 177.584 -0.079 0.000 1.175 129 A CA 3.121 54.898 52.037 -0.433 0.000 0.628 129 A CB -0.356 18.405 19.000 -0.398 0.000 0.814 129 A HN 2.773 nan 8.150 nan 0.000 0.444 130 A N -2.420 120.452 122.820 0.087 0.000 2.583 130 A HA 0.598 4.917 4.320 -0.002 0.000 0.292 130 A C -0.889 176.779 177.584 0.139 0.000 1.045 130 A CA -0.155 51.901 52.037 0.031 0.000 0.672 130 A CB 0.093 19.003 19.000 -0.150 0.000 1.283 130 A HN 1.451 nan 8.150 nan 0.000 0.419 131 F N -2.112 117.805 119.950 -0.054 0.000 2.741 131 F HA 0.958 5.484 4.527 -0.002 0.000 0.311 131 F C -0.341 175.437 175.800 -0.037 0.000 1.149 131 F CA -0.454 57.511 58.000 -0.057 0.000 0.930 131 F CB 0.977 39.908 39.000 -0.114 0.000 1.312 131 F HN 1.719 nan 8.300 nan 0.000 0.450 132 A N 0.349 123.285 122.820 0.194 0.000 2.588 132 A HA 0.851 5.170 4.320 -0.002 0.000 0.290 132 A C -2.491 175.142 177.584 0.082 0.000 1.136 132 A CA -0.910 51.225 52.037 0.163 0.000 0.681 132 A CB 1.205 20.335 19.000 0.216 0.000 1.282 132 A HN 0.847 nan 8.150 nan 0.000 0.421 133 Y N -0.235 120.198 120.300 0.222 0.000 2.536 133 Y HA 0.566 5.115 4.550 -0.002 0.000 0.347 133 Y C 0.187 175.953 175.900 -0.223 0.000 1.000 133 Y CA -1.010 57.134 58.100 0.073 0.000 1.051 133 Y CB 1.350 39.866 38.460 0.094 0.000 1.259 133 Y HN 0.465 nan 8.280 nan 0.000 0.468 134 L N 4.405 125.518 121.223 -0.184 0.000 2.452 134 L HA 0.124 4.463 4.340 -0.002 0.000 0.267 134 L C -1.292 175.371 176.870 -0.346 0.000 1.188 134 L CA -1.728 52.885 54.840 -0.379 0.000 0.821 134 L CB 0.523 42.401 42.059 -0.300 0.000 1.102 134 L HN 0.510 nan 8.230 nan 0.000 0.470 135 P HA -0.077 nan 4.420 nan 0.000 0.239 135 P C 0.370 177.328 177.300 -0.569 0.000 1.184 135 P CA 0.707 63.270 63.100 -0.895 0.000 0.760 135 P CB 0.130 30.901 31.700 -1.548 0.000 0.884 136 N N -0.824 117.689 118.700 -0.313 0.000 2.203 136 N HA -0.003 4.736 4.740 -0.002 0.000 0.207 136 N C 0.321 175.771 175.510 -0.099 0.000 1.130 136 N CA -0.197 52.758 53.050 -0.157 0.000 0.861 136 N CB -0.362 38.067 38.487 -0.096 0.000 1.005 136 N HN 0.042 nan 8.380 nan 0.000 0.507 137 S N -1.105 114.530 115.700 -0.107 0.000 2.713 137 S HA 0.379 4.848 4.470 -0.002 0.000 0.283 137 S C 0.898 175.456 174.600 -0.069 0.000 1.161 137 S CA -0.510 57.658 58.200 -0.054 0.000 0.999 137 S CB 1.383 64.589 63.200 0.010 0.000 1.039 137 S HN 0.031 nan 8.310 nan 0.000 0.548 138 S N 0.302 115.958 115.700 -0.073 0.000 2.474 138 S HA 0.053 4.522 4.470 -0.002 0.000 0.235 138 S C 1.227 175.763 174.600 -0.107 0.000 0.997 138 S CA 0.700 58.857 58.200 -0.072 0.000 0.949 138 S CB -0.351 62.808 63.200 -0.069 0.000 0.766 138 S HN 0.650 nan 8.310 nan 0.000 0.517 139 R N 1.752 122.122 120.500 -0.217 0.000 2.694 139 R HA 0.119 4.458 4.340 -0.002 0.000 0.334 139 R C -0.303 175.949 176.300 -0.080 0.000 1.143 139 R CA -0.210 55.725 56.100 -0.276 0.000 1.073 139 R CB 0.255 30.032 30.300 -0.871 0.000 1.366 139 R HN 0.411 nan 8.270 nan 0.000 0.577 140 K N -0.286 120.096 120.400 -0.029 0.000 2.524 140 K HA 0.053 4.372 4.320 -0.002 0.000 0.279 140 K C 0.819 177.528 176.600 0.181 0.000 0.993 140 K CA 0.865 57.134 56.287 -0.030 0.000 1.030 140 K CB 0.364 32.750 32.500 -0.190 0.000 0.891 140 K HN 0.196 nan 8.250 nan 0.000 0.488 141 G N 1.320 110.262 108.800 0.236 0.000 2.225 141 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.254 141 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.254 141 G C -0.342 174.581 174.900 0.040 0.000 0.988 141 G CA 0.310 45.600 45.100 0.317 0.000 0.625 141 G HN 0.735 nan 8.290 nan 0.000 0.527 142 E N 1.071 121.340 120.200 0.116 0.000 2.313 142 E HA 0.524 4.873 4.350 -0.002 0.000 0.276 142 E C 0.158 176.784 176.600 0.042 0.000 1.031 142 E CA 0.407 56.849 56.400 0.070 0.000 0.857 142 E CB 1.199 31.136 29.700 0.396 0.000 1.040 142 E HN 0.548 nan 8.360 nan 0.000 0.408 143 S N 2.053 117.568 115.700 -0.309 0.000 2.541 143 S HA 0.609 5.078 4.470 -0.002 0.000 0.280 143 S C -1.409 172.883 174.600 -0.515 0.000 1.112 143 S CA -1.027 57.005 58.200 -0.280 0.000 0.925 143 S CB 0.864 63.960 63.200 -0.174 0.000 1.067 143 S HN 0.462 nan 8.310 nan 0.000 0.479 144 W N 0.786 121.677 121.300 -0.683 0.000 2.844 144 W HA 0.678 5.337 4.660 -0.002 0.000 0.340 144 W C -1.656 174.563 176.519 -0.499 0.000 1.093 144 W CA -0.628 56.461 57.345 -0.426 0.000 1.212 144 W CB 1.499 30.460 29.460 -0.832 0.000 1.422 144 W HN 0.674 nan 8.180 nan 0.000 0.515 145 Y N 2.770 123.380 120.300 0.517 0.000 2.373 145 Y HA 0.451 5.000 4.550 -0.002 0.000 0.336 145 Y C -0.246 175.495 175.900 -0.265 0.000 0.979 145 Y CA -1.337 56.895 58.100 0.220 0.000 1.080 145 Y CB 1.154 39.746 38.460 0.220 0.000 1.190 145 Y HN 0.180 nan 8.280 nan 0.000 0.446 146 L N 5.103 126.030 121.223 -0.493 0.000 2.380 146 L HA 0.542 4.881 4.340 -0.002 0.000 0.273 146 L C -0.878 175.872 176.870 -0.199 0.000 1.138 146 L CA 0.171 54.495 54.840 -0.859 0.000 0.832 146 L CB 0.003 41.678 42.059 -0.640 0.000 1.124 146 L HN 0.582 nan 8.230 nan 0.000 0.454 147 I N 5.342 125.804 120.570 -0.180 0.000 2.571 147 I HA 0.403 4.572 4.170 -0.002 0.000 0.286 147 I C -1.231 174.882 176.117 -0.006 0.000 1.134 147 I CA -0.593 60.693 61.300 -0.023 0.000 1.052 147 I CB 1.706 39.680 38.000 -0.043 0.000 1.237 147 I HN 0.857 nan 8.210 nan 0.000 0.435 148 N N 3.421 122.144 118.700 0.039 0.000 3.179 148 N HA 0.378 5.117 4.740 -0.002 0.000 0.250 148 N C 0.261 175.795 175.510 0.040 0.000 1.507 148 N CA -0.335 52.740 53.050 0.042 0.000 0.883 148 N CB 0.880 39.400 38.487 0.056 0.000 1.435 148 N HN 0.203 nan 8.380 nan 0.000 0.532 149 K N -0.542 119.879 120.400 0.034 0.000 2.113 149 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 149 K C 0.982 177.598 176.600 0.027 0.000 1.047 149 K CA 2.279 58.579 56.287 0.022 0.000 0.928 149 K CB -1.263 31.250 32.500 0.022 0.000 0.716 149 K HN 0.685 nan 8.250 nan 0.000 0.446 150 D N -2.434 117.999 120.400 0.056 0.000 2.323 150 D HA 0.058 4.697 4.640 -0.002 0.000 0.209 150 D C -0.462 175.909 176.300 0.119 0.000 0.973 150 D CA 0.557 54.601 54.000 0.073 0.000 0.874 150 D CB 0.154 41.003 40.800 0.082 0.000 0.930 150 D HN 0.547 nan 8.370 nan 0.000 0.521 151 Y N 1.342 121.632 120.300 -0.015 0.000 2.373 151 Y HA 0.172 4.721 4.550 -0.002 0.000 0.327 151 Y C 0.330 176.211 175.900 -0.031 0.000 1.036 151 Y CA -0.468 57.620 58.100 -0.020 0.000 1.265 151 Y CB 0.948 39.394 38.460 -0.024 0.000 1.108 151 Y HN -0.324 nan 8.280 nan 0.000 0.471 152 Q N 3.302 122.897 119.800 -0.343 0.000 2.247 152 Q HA 0.076 4.415 4.340 -0.002 0.000 0.211 152 Q C 1.734 177.560 176.000 -0.290 0.000 0.861 152 Q CA 0.259 55.922 55.803 -0.232 0.000 0.949 152 Q CB 0.898 29.545 28.738 -0.150 0.000 1.115 152 Q HN 0.698 nan 8.270 nan 0.000 0.507 153 V N 1.924 121.513 119.914 -0.543 0.000 2.324 153 V HA -0.282 3.837 4.120 -0.002 0.000 0.250 153 V C 1.638 177.646 176.094 -0.143 0.000 1.060 153 V CA 1.828 63.922 62.300 -0.343 0.000 1.042 153 V CB -0.389 31.189 31.823 -0.409 0.000 0.650 153 V HN 0.415 nan 8.190 nan 0.000 0.450 154 N N -0.262 118.406 118.700 -0.053 0.000 2.515 154 N HA -0.080 4.659 4.740 -0.002 0.000 0.185 154 N C 1.712 177.119 175.510 -0.173 0.000 1.109 154 N CA 0.590 53.612 53.050 -0.048 0.000 0.903 154 N CB -0.095 38.447 38.487 0.092 0.000 0.969 154 N HN 0.538 nan 8.380 nan 0.000 0.450 155 K N 0.860 121.167 120.400 -0.155 0.000 2.228 155 K HA -0.011 4.308 4.320 -0.002 0.000 0.202 155 K C 0.068 176.558 176.600 -0.184 0.000 1.051 155 K CA 0.907 57.088 56.287 -0.177 0.000 0.960 155 K CB 0.294 32.716 32.500 -0.130 0.000 0.743 155 K HN 0.123 nan 8.250 nan 0.000 0.458 156 T N 0.401 114.861 114.554 -0.158 0.000 3.504 156 T HA 0.339 4.688 4.350 -0.002 0.000 0.286 156 T C -2.704 171.921 174.700 -0.125 0.000 1.530 156 T CA -1.797 60.220 62.100 -0.137 0.000 1.652 156 T CB 1.032 69.840 68.868 -0.100 0.000 0.895 156 T HN -0.055 nan 8.240 nan 0.000 0.674 157 P HA 0.565 nan 4.420 nan 0.000 0.272 157 P C 0.215 177.459 177.300 -0.093 0.000 1.223 157 P CA 0.230 63.253 63.100 -0.128 0.000 0.784 157 P CB 1.261 32.854 31.700 -0.178 0.000 0.923 158 G N 0.104 108.873 108.800 -0.051 0.000 2.632 158 G HA2 0.198 4.157 3.960 -0.002 0.000 0.292 158 G HA3 0.198 4.157 3.960 -0.002 0.000 0.292 158 G C -1.122 173.785 174.900 0.012 0.000 1.465 158 G CA -0.463 44.621 45.100 -0.026 0.000 0.824 158 G HN 0.475 nan 8.290 nan 0.000 0.509 159 E N 0.021 120.237 120.200 0.027 0.000 2.608 159 E HA 0.301 4.650 4.350 -0.002 0.000 0.259 159 E C 1.498 178.146 176.600 0.080 0.000 0.951 159 E CA 1.893 58.331 56.400 0.063 0.000 0.945 159 E CB 0.547 30.287 29.700 0.065 0.000 0.916 159 E HN 1.851 nan 8.360 nan 0.000 0.477 160 G N 3.928 112.792 108.800 0.107 0.000 2.234 160 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.260 160 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.260 160 G C 0.293 175.322 174.900 0.216 0.000 0.987 160 G CA 0.663 45.846 45.100 0.140 0.000 0.625 160 G HN 0.741 nan 8.290 nan 0.000 0.532 161 N N -0.955 117.849 118.700 0.173 0.000 2.477 161 N HA 0.511 5.250 4.740 -0.002 0.000 0.284 161 N C 0.726 176.324 175.510 0.147 0.000 1.182 161 N CA -0.779 52.402 53.050 0.217 0.000 0.949 161 N CB 0.409 38.964 38.487 0.114 0.000 1.204 161 N HN 0.090 nan 8.380 nan 0.000 0.526 162 Y N 0.255 120.478 120.300 -0.129 0.000 2.333 162 Y HA 0.087 4.636 4.550 -0.002 0.000 0.290 162 Y C 2.104 177.907 175.900 -0.162 0.000 1.144 162 Y CA 1.973 59.823 58.100 -0.417 0.000 1.228 162 Y CB -0.589 37.447 38.460 -0.707 0.000 0.985 162 Y HN 0.745 nan 8.280 nan 0.000 0.542 163 G N -0.183 108.537 108.800 -0.134 0.000 2.418 163 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.217 163 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.217 163 G C 1.739 176.547 174.900 -0.153 0.000 1.158 163 G CA 1.019 46.032 45.100 -0.145 0.000 0.771 163 G HN 0.327 nan 8.290 nan 0.000 0.545 164 R N 0.438 120.874 120.500 -0.108 0.000 2.075 164 R HA 0.010 4.349 4.340 -0.002 0.000 0.232 164 R C 2.486 178.740 176.300 -0.076 0.000 1.126 164 R CA 2.005 58.061 56.100 -0.075 0.000 0.963 164 R CB -0.839 29.444 30.300 -0.028 0.000 0.858 164 R HN 0.461 nan 8.270 nan 0.000 0.435 165 Q N -0.755 118.974 119.800 -0.118 0.000 2.170 165 Q HA -0.118 4.221 4.340 -0.002 0.000 0.203 165 Q C 1.350 177.267 176.000 -0.137 0.000 0.976 165 Q CA 1.942 57.687 55.803 -0.097 0.000 0.858 165 Q CB -0.006 28.715 28.738 -0.029 0.000 0.907 165 Q HN 0.406 nan 8.270 nan 0.000 0.433 166 T N 1.074 115.413 114.554 -0.359 0.000 2.746 166 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 166 T C 1.728 176.523 174.700 0.158 0.000 1.039 166 T CA 1.127 63.088 62.100 -0.233 0.000 1.142 166 T CB -0.158 68.548 68.868 -0.270 0.000 0.866 166 T HN 0.250 nan 8.240 nan 0.000 0.444 167 L N 0.555 121.882 121.223 0.173 0.000 2.017 167 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 167 L C 2.921 179.982 176.870 0.318 0.000 1.073 167 L CA 1.287 56.305 54.840 0.297 0.000 0.745 167 L CB -0.915 41.202 42.059 0.097 0.000 0.894 167 L HN 0.279 nan 8.230 nan 0.000 0.432 168 T N -2.271 112.421 114.554 0.231 0.000 2.746 168 T HA -0.275 4.074 4.350 -0.002 0.000 0.267 168 T C 1.751 176.780 174.700 0.548 0.000 1.039 168 T CA 1.725 64.026 62.100 0.335 0.000 1.142 168 T CB -0.360 68.549 68.868 0.069 0.000 0.866 168 T HN 0.508 nan 8.240 nan 0.000 0.444 169 H N 1.035 120.276 119.070 0.285 0.000 2.293 169 H HA -0.055 4.500 4.556 -0.002 0.000 0.300 169 H C 2.313 177.799 175.328 0.263 0.000 1.082 169 H CA 1.482 57.702 56.048 0.287 0.000 1.308 169 H CB 0.135 30.011 29.762 0.190 0.000 1.375 169 H HN 0.110 nan 8.280 nan 0.000 0.495 170 E N 0.573 121.088 120.200 0.526 0.000 2.110 170 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 170 E C 2.467 179.215 176.600 0.248 0.000 0.988 170 E CA 1.091 57.724 56.400 0.389 0.000 0.804 170 E CB -0.146 29.716 29.700 0.271 0.000 0.745 170 E HN 0.644 nan 8.360 nan 0.000 0.458 171 I N 0.639 121.352 120.570 0.238 0.000 2.252 171 I HA -0.154 4.015 4.170 -0.002 0.000 0.245 171 I C 2.469 178.440 176.117 -0.243 0.000 1.102 171 I CA 1.158 62.473 61.300 0.025 0.000 1.385 171 I CB -0.501 37.533 38.000 0.056 0.000 1.064 171 I HN 0.105 nan 8.210 nan 0.000 0.414 172 G N -0.265 108.402 108.800 -0.221 0.000 2.440 172 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.218 172 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.218 172 G C 1.525 176.263 174.900 -0.269 0.000 1.154 172 G CA 1.131 45.879 45.100 -0.587 0.000 0.767 172 G HN 0.369 nan 8.290 nan 0.000 0.552 173 H N 1.100 120.050 119.070 -0.199 0.000 2.357 173 H HA -0.097 4.458 4.556 -0.002 0.000 0.301 173 H C 2.885 178.136 175.328 -0.128 0.000 1.082 173 H CA 2.192 58.135 56.048 -0.175 0.000 1.342 173 H CB -0.421 29.285 29.762 -0.092 0.000 1.389 173 H HN 0.389 nan 8.280 nan 0.000 0.511 174 T N -1.702 112.802 114.554 -0.084 0.000 2.929 174 T HA -0.103 4.246 4.350 -0.002 0.000 0.271 174 T C 2.083 176.747 174.700 -0.059 0.000 1.085 174 T CA 1.256 63.310 62.100 -0.076 0.000 1.125 174 T CB -0.467 68.430 68.868 0.048 0.000 0.874 174 T HN 0.295 nan 8.240 nan 0.000 0.494 175 L N 0.448 121.624 121.223 -0.079 0.000 2.478 175 L HA 0.330 4.669 4.340 -0.002 0.000 0.223 175 L C 2.096 178.937 176.870 -0.048 0.000 1.140 175 L CA 0.737 55.602 54.840 0.043 0.000 0.842 175 L CB -0.269 41.736 42.059 -0.090 0.000 0.953 175 L HN 0.651 nan 8.230 nan 0.000 0.452 176 G N -0.460 108.208 108.800 -0.220 0.000 2.183 176 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.168 176 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.168 176 G C 0.038 174.823 174.900 -0.191 0.000 1.008 176 G CA -0.674 44.279 45.100 -0.244 0.000 0.677 176 G HN 0.081 nan 8.290 nan 0.000 0.498 177 L N 2.008 123.132 121.223 -0.166 0.000 2.292 177 L HA 0.578 4.917 4.340 -0.002 0.000 0.284 177 L C 0.649 177.486 176.870 -0.055 0.000 1.065 177 L CA -0.435 54.344 54.840 -0.102 0.000 0.806 177 L CB 1.444 43.455 42.059 -0.081 0.000 1.175 177 L HN 0.146 nan 8.230 nan 0.000 0.431 178 S N 0.473 116.135 115.700 -0.065 0.000 2.693 178 S HA 0.366 4.835 4.470 -0.002 0.000 0.276 178 S C -0.312 174.147 174.600 -0.235 0.000 1.192 178 S CA -0.703 57.444 58.200 -0.089 0.000 0.994 178 S CB 0.794 63.986 63.200 -0.013 0.000 1.012 178 S HN 0.476 nan 8.310 nan 0.000 0.550 179 H N 1.122 120.146 119.070 -0.077 0.000 2.690 179 H HA 0.148 4.703 4.556 -0.002 0.000 0.365 179 H C -1.581 173.684 175.328 -0.105 0.000 1.142 179 H CA -1.344 54.566 56.048 -0.229 0.000 1.417 179 H CB -0.016 29.473 29.762 -0.457 0.000 1.446 179 H HN 0.374 nan 8.280 nan 0.000 0.599 180 P HA -0.131 nan 4.420 nan 0.000 0.219 180 P C 0.207 177.620 177.300 0.189 0.000 1.144 180 P CA 1.618 64.819 63.100 0.168 0.000 0.806 180 P CB 0.409 32.201 31.700 0.153 0.000 0.771 181 G N -2.442 106.419 108.800 0.102 0.000 2.687 181 G HA2 0.378 4.337 3.960 -0.002 0.000 0.291 181 G HA3 0.378 4.337 3.960 -0.002 0.000 0.291 181 G C -1.653 173.318 174.900 0.118 0.000 1.420 181 G CA -0.416 44.757 45.100 0.121 0.000 0.796 181 G HN -0.280 nan 8.290 nan 0.000 0.485 190 P HA 0.708 nan 4.420 nan 0.000 0.277 190 P C 0.171 177.489 177.300 0.030 0.000 1.240 190 P CA -0.093 63.085 63.100 0.130 0.000 0.798 190 P CB 1.264 33.152 31.700 0.314 0.000 0.979 191 T N -3.027 111.333 114.554 -0.323 0.000 2.778 191 T HA 0.211 4.560 4.350 -0.002 0.000 0.293 191 T C 0.511 174.393 174.700 -1.364 0.000 1.144 191 T CA -0.578 60.988 62.100 -0.890 0.000 1.010 191 T CB 0.289 68.897 68.868 -0.434 0.000 1.325 191 T HN 0.335 nan 8.240 nan 0.000 0.515 192 Y N 0.474 119.752 120.300 -1.703 0.000 2.384 192 Y HA -0.116 4.433 4.550 -0.002 0.000 0.289 192 Y C 3.016 178.538 175.900 -0.629 0.000 1.152 192 Y CA 1.919 59.201 58.100 -1.365 0.000 1.258 192 Y CB -0.087 37.906 38.460 -0.777 0.000 0.979 192 Y HN 0.541 nan 8.280 nan 0.000 0.549 193 R N 0.723 120.920 120.500 -0.506 0.000 2.120 193 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 193 R C 1.247 177.330 176.300 -0.362 0.000 1.123 193 R CA 2.075 57.951 56.100 -0.374 0.000 0.975 193 R CB -1.075 29.093 30.300 -0.221 0.000 0.866 193 R HN 0.633 nan 8.270 nan 0.000 0.446 194 D N 0.062 120.269 120.400 -0.323 0.000 2.340 194 D HA 0.208 4.847 4.640 -0.002 0.000 0.220 194 D C 0.495 176.698 176.300 -0.163 0.000 1.039 194 D CA 0.695 54.588 54.000 -0.178 0.000 0.866 194 D CB -0.041 40.723 40.800 -0.059 0.000 0.913 194 D HN 0.550 nan 8.370 nan 0.000 0.523 195 A N 0.623 123.250 122.820 -0.321 0.000 2.483 195 A HA 0.134 4.453 4.320 -0.002 0.000 0.238 195 A C 1.603 179.009 177.584 -0.297 0.000 1.070 195 A CA -0.300 51.566 52.037 -0.286 0.000 0.770 195 A CB 0.828 19.510 19.000 -0.531 0.000 1.008 195 A HN -0.001 nan 8.150 nan 0.000 0.497 196 V N 1.263 121.059 119.914 -0.197 0.000 2.548 196 V HA -0.021 4.098 4.120 -0.002 0.000 0.249 196 V C 0.552 176.485 176.094 -0.268 0.000 1.055 196 V CA 2.130 64.358 62.300 -0.119 0.000 1.065 196 V CB -1.551 30.326 31.823 0.091 0.000 0.681 196 V HN 0.877 nan 8.190 nan 0.000 0.462 197 Y N -3.806 116.200 120.300 -0.491 0.000 2.615 197 Y HA 0.801 5.350 4.550 -0.002 0.000 0.341 197 Y C 0.826 176.484 175.900 -0.404 0.000 1.089 197 Y CA -1.002 56.674 58.100 -0.706 0.000 1.049 197 Y CB 0.996 38.619 38.460 -1.395 0.000 1.296 197 Y HN -0.187 nan 8.280 nan 0.000 0.470 198 A N 0.559 123.205 122.820 -0.290 0.000 1.902 198 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 198 A C 1.173 178.688 177.584 -0.115 0.000 1.181 198 A CA 1.859 53.803 52.037 -0.155 0.000 0.623 198 A CB -0.797 18.143 19.000 -0.099 0.000 0.818 198 A HN 0.837 nan 8.150 nan 0.000 0.443 199 E N 0.723 120.804 120.200 -0.199 0.000 2.365 199 E HA 0.047 4.396 4.350 -0.002 0.000 0.188 199 E C -0.258 176.215 176.600 -0.212 0.000 1.102 199 E CA 0.085 56.204 56.400 -0.468 0.000 0.927 199 E CB -0.172 29.042 29.700 -0.810 0.000 1.073 199 E HN 0.425 nan 8.360 nan 0.000 0.467 200 D N 1.572 121.753 120.400 -0.364 0.000 2.619 200 D HA 0.014 4.653 4.640 -0.002 0.000 0.224 200 D C -0.597 175.881 176.300 0.298 0.000 1.133 200 D CA -0.028 53.853 54.000 -0.198 0.000 1.017 200 D CB -0.343 40.182 40.800 -0.458 0.000 1.077 200 D HN 0.124 nan 8.370 nan 0.000 0.503 201 T N -1.732 113.021 114.554 0.331 0.000 2.816 201 T HA 0.359 4.708 4.350 -0.002 0.000 0.299 201 T C 0.827 175.723 174.700 0.326 0.000 1.230 201 T CA -1.113 61.188 62.100 0.334 0.000 1.007 201 T CB 1.052 70.055 68.868 0.225 0.000 1.289 201 T HN 0.248 nan 8.240 nan 0.000 0.508 202 R N 0.538 121.187 120.500 0.249 0.000 2.340 202 R HA 0.462 4.801 4.340 -0.002 0.000 0.215 202 R C 1.406 177.867 176.300 0.268 0.000 1.017 202 R CA 0.425 56.689 56.100 0.273 0.000 1.111 202 R CB -0.638 29.852 30.300 0.316 0.000 1.049 202 R HN 0.585 nan 8.270 nan 0.000 0.490 203 A N 0.278 123.186 122.820 0.147 0.000 2.030 203 A HA 0.072 4.391 4.320 -0.002 0.000 0.215 203 A C 0.924 178.438 177.584 -0.117 0.000 1.164 203 A CA 0.291 52.330 52.037 0.002 0.000 0.697 203 A CB -0.189 18.546 19.000 -0.441 0.000 0.827 203 A HN 0.450 nan 8.150 nan 0.000 0.457 204 Y N -1.280 119.160 120.300 0.232 0.000 2.558 204 Y HA 0.351 4.900 4.550 -0.002 0.000 0.273 204 Y C 1.037 177.098 175.900 0.269 0.000 1.100 204 Y CA 0.601 58.887 58.100 0.311 0.000 1.276 204 Y CB 0.500 39.141 38.460 0.302 0.000 1.196 204 Y HN 0.209 nan 8.280 nan 0.000 0.527 205 S N -0.190 115.744 115.700 0.389 0.000 2.566 205 S HA 0.312 4.781 4.470 -0.002 0.000 0.273 205 S C 0.368 175.119 174.600 0.250 0.000 1.157 205 S CA -0.532 57.840 58.200 0.287 0.000 0.938 205 S CB 1.304 64.674 63.200 0.283 0.000 1.087 205 S HN 0.158 nan 8.310 nan 0.000 0.474 206 V N 3.536 123.578 119.914 0.213 0.000 3.305 206 V HA 0.077 4.196 4.120 -0.002 0.000 0.269 206 V C 1.457 177.727 176.094 0.293 0.000 1.157 206 V CA 0.886 63.336 62.300 0.251 0.000 1.157 206 V CB -0.759 31.175 31.823 0.186 0.000 0.772 206 V HN 0.823 nan 8.190 nan 0.000 0.498 207 M N 0.601 120.297 119.600 0.160 0.000 2.541 207 M HA 0.239 4.718 4.480 -0.002 0.000 0.252 207 M C 1.223 177.573 176.300 0.083 0.000 1.125 207 M CA 0.534 55.827 55.300 -0.012 0.000 1.091 207 M CB -0.602 31.939 32.600 -0.098 0.000 1.420 207 M HN 0.509 nan 8.290 nan 0.000 0.486 208 S N -0.223 115.537 115.700 0.100 0.000 2.580 208 S HA 0.167 4.636 4.470 -0.002 0.000 0.274 208 S C 0.720 175.266 174.600 -0.091 0.000 1.329 208 S CA -0.349 57.810 58.200 -0.068 0.000 1.036 208 S CB 0.655 63.904 63.200 0.082 0.000 0.919 208 S HN 0.395 nan 8.310 nan 0.000 0.515 209 Y N 1.614 121.564 120.300 -0.583 0.000 2.523 209 Y HA 0.155 4.704 4.550 -0.002 0.000 0.279 209 Y C 0.226 175.767 175.900 -0.598 0.000 1.139 209 Y CA -0.787 56.828 58.100 -0.808 0.000 1.296 209 Y CB 0.330 37.875 38.460 -1.526 0.000 1.045 209 Y HN 0.596 nan 8.280 nan 0.000 0.538 210 W N 0.090 121.553 121.300 0.271 0.000 2.512 210 W HA 0.428 5.087 4.660 -0.002 0.000 0.335 210 W C 0.370 176.949 176.519 0.099 0.000 1.088 210 W CA -1.225 56.223 57.345 0.172 0.000 1.236 210 W CB 0.868 30.451 29.460 0.205 0.000 1.307 210 W HN -0.373 nan 8.180 nan 0.000 0.567 211 S N 1.999 117.869 115.700 0.284 0.000 2.579 211 S HA -0.081 4.388 4.470 -0.002 0.000 0.275 211 S C 1.524 176.093 174.600 -0.052 0.000 1.345 211 S CA -0.243 58.005 58.200 0.080 0.000 1.031 211 S CB 0.794 64.002 63.200 0.013 0.000 0.892 211 S HN 0.613 nan 8.310 nan 0.000 0.529 212 E N 4.561 124.643 120.200 -0.197 0.000 2.267 212 E HA -0.266 4.083 4.350 -0.002 0.000 0.197 212 E C 1.631 178.031 176.600 -0.334 0.000 0.998 212 E CA 1.580 57.761 56.400 -0.365 0.000 0.830 212 E CB -0.522 28.602 29.700 -0.959 0.000 0.751 212 E HN 0.908 nan 8.360 nan 0.000 0.491 213 K N 1.306 121.534 120.400 -0.285 0.000 2.152 213 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 213 K C 1.743 178.201 176.600 -0.237 0.000 1.048 213 K CA 1.565 57.715 56.287 -0.228 0.000 0.933 213 K CB -0.251 32.147 32.500 -0.169 0.000 0.721 213 K HN -0.020 nan 8.250 nan 0.000 0.447 214 N N 0.641 119.146 118.700 -0.324 0.000 2.289 214 N HA -0.102 4.637 4.740 -0.002 0.000 0.184 214 N C 1.091 176.324 175.510 -0.461 0.000 1.016 214 N CA 1.920 54.633 53.050 -0.563 0.000 0.872 214 N CB -0.132 37.653 38.487 -1.171 0.000 0.973 214 N HN 0.587 nan 8.380 nan 0.000 0.433 215 T N -3.524 110.871 114.554 -0.265 0.000 3.105 215 T HA 0.416 4.765 4.350 -0.002 0.000 0.253 215 T C 1.309 175.989 174.700 -0.033 0.000 1.047 215 T CA 0.368 62.419 62.100 -0.082 0.000 0.944 215 T CB 0.743 69.688 68.868 0.128 0.000 1.016 215 T HN 0.262 nan 8.240 nan 0.000 0.544 216 G N 0.926 109.675 108.800 -0.084 0.000 2.217 216 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.246 216 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.246 216 G C -0.008 174.885 174.900 -0.011 0.000 0.990 216 G CA -0.247 44.836 45.100 -0.028 0.000 0.627 216 G HN 0.595 nan 8.290 nan 0.000 0.522 217 Q N -0.312 119.440 119.800 -0.079 0.000 2.454 217 Q HA 0.586 4.925 4.340 -0.002 0.000 0.247 217 Q C 0.164 176.025 176.000 -0.231 0.000 1.028 217 Q CA 0.184 55.917 55.803 -0.116 0.000 0.910 217 Q CB 1.686 30.248 28.738 -0.295 0.000 1.276 217 Q HN 0.341 nan 8.270 nan 0.000 0.489 218 V N 3.141 122.993 119.914 -0.103 0.000 2.443 218 V HA 0.240 4.359 4.120 -0.002 0.000 0.293 218 V C -0.627 175.552 176.094 0.142 0.000 1.021 218 V CA -0.339 61.914 62.300 -0.078 0.000 0.848 218 V CB 0.952 32.761 31.823 -0.025 0.000 0.998 218 V HN 0.728 nan 8.190 nan 0.000 0.424 219 F N 1.841 121.728 119.950 -0.106 0.000 2.602 219 F HA 0.368 4.894 4.527 -0.002 0.000 0.284 219 F C 1.228 176.960 175.800 -0.114 0.000 1.111 219 F CA 0.527 58.452 58.000 -0.125 0.000 1.405 219 F CB 0.371 39.282 39.000 -0.147 0.000 1.121 219 F HN 0.555 nan 8.300 nan 0.000 0.603 220 T N -0.658 113.943 114.554 0.078 0.000 2.648 220 T HA 0.466 4.815 4.350 -0.002 0.000 0.304 220 T C -1.586 173.107 174.700 -0.012 0.000 1.312 220 T CA -0.701 61.410 62.100 0.018 0.000 1.023 220 T CB 1.668 70.538 68.868 0.003 0.000 1.612 220 T HN 0.065 nan 8.240 nan 0.000 0.487 221 K N 0.027 120.420 120.400 -0.012 0.000 2.346 221 K HA 0.681 5.000 4.320 -0.002 0.000 0.238 221 K C -0.202 176.390 176.600 -0.014 0.000 1.039 221 K CA -0.825 55.453 56.287 -0.016 0.000 0.861 221 K CB 1.124 33.617 32.500 -0.011 0.000 1.278 221 K HN 0.522 nan 8.250 nan 0.000 0.460 222 T N -0.554 113.992 114.554 -0.014 0.000 2.939 222 T HA 0.172 4.521 4.350 -0.002 0.000 0.312 222 T C 1.197 175.897 174.700 0.000 0.000 1.064 222 T CA 2.022 64.118 62.100 -0.008 0.000 1.136 222 T CB -0.727 68.136 68.868 -0.009 0.000 1.035 222 T HN 1.014 nan 8.240 nan 0.000 0.538 223 G N 3.474 112.278 108.800 0.006 0.000 2.205 223 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.261 223 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.261 223 G C -0.075 174.837 174.900 0.020 0.000 0.980 223 G CA 0.527 45.635 45.100 0.012 0.000 0.632 223 G HN 0.806 nan 8.290 nan 0.000 0.533 224 E N -0.288 119.924 120.200 0.020 0.000 2.256 224 E HA 0.576 4.925 4.350 -0.002 0.000 0.267 224 E C 0.261 176.885 176.600 0.038 0.000 0.892 224 E CA -0.456 55.962 56.400 0.030 0.000 0.775 224 E CB 1.891 31.603 29.700 0.020 0.000 1.207 224 E HN 0.384 nan 8.360 nan 0.000 0.420 225 G N 0.235 109.082 108.800 0.080 0.000 2.410 225 G HA2 0.640 4.599 3.960 -0.002 0.000 0.330 225 G HA3 0.640 4.599 3.960 -0.002 0.000 0.330 225 G C -1.105 173.804 174.900 0.014 0.000 1.142 225 G CA -0.541 44.639 45.100 0.133 0.000 0.902 225 G HN 0.463 nan 8.290 nan 0.000 0.491 226 A N 1.106 123.748 122.820 -0.296 0.000 2.550 226 A HA 0.645 4.964 4.320 -0.002 0.000 0.282 226 A C -1.782 175.529 177.584 -0.455 0.000 1.071 226 A CA -0.552 51.370 52.037 -0.191 0.000 0.838 226 A CB 0.477 19.428 19.000 -0.081 0.000 1.361 226 A HN 0.664 nan 8.150 nan 0.000 0.408 227 Y N 0.914 121.304 120.300 0.151 0.000 2.421 227 Y HA 0.616 5.165 4.550 -0.002 0.000 0.339 227 Y C 0.629 176.585 175.900 0.092 0.000 0.996 227 Y CA -0.484 57.722 58.100 0.176 0.000 1.046 227 Y CB 2.198 40.803 38.460 0.242 0.000 1.226 227 Y HN 0.959 nan 8.280 nan 0.000 0.445 228 A N 1.509 124.443 122.820 0.189 0.000 2.548 228 A HA 0.204 4.523 4.320 -0.002 0.000 0.247 228 A C 0.771 178.374 177.584 0.031 0.000 1.067 228 A CA 0.370 52.446 52.037 0.065 0.000 0.757 228 A CB 0.054 19.078 19.000 0.039 0.000 0.996 228 A HN 0.883 nan 8.150 nan 0.000 0.504 229 S N 1.283 116.956 115.700 -0.045 0.000 2.496 229 S HA 0.304 4.773 4.470 -0.002 0.000 0.224 229 S C 0.949 175.327 174.600 -0.370 0.000 0.996 229 S CA 0.721 58.853 58.200 -0.112 0.000 0.927 229 S CB -0.045 63.147 63.200 -0.012 0.000 0.774 229 S HN 1.118 nan 8.310 nan 0.000 0.524 230 A N 1.552 123.997 122.820 -0.624 0.000 2.387 230 A HA 0.743 5.062 4.320 -0.002 0.000 0.303 230 A C -2.997 174.199 177.584 -0.647 0.000 1.145 230 A CA -2.226 49.245 52.037 -0.944 0.000 0.801 230 A CB 0.295 18.104 19.000 -1.985 0.000 1.342 230 A HN -0.016 nan 8.150 nan 0.000 0.440 231 P HA 0.165 nan 4.420 nan 0.000 0.262 231 P C -0.513 176.627 177.300 -0.266 0.000 1.182 231 P CA 0.556 63.264 63.100 -0.654 0.000 0.761 231 P CB 0.251 31.372 31.700 -0.964 0.000 0.795 232 L N 2.917 124.086 121.223 -0.091 0.000 2.569 232 L HA 0.222 4.561 4.340 -0.002 0.000 0.247 232 L C 1.973 178.899 176.870 0.094 0.000 1.135 232 L CA -0.805 54.062 54.840 0.046 0.000 0.812 232 L CB -0.095 42.041 42.059 0.130 0.000 1.431 232 L HN 0.273 nan 8.230 nan 0.000 0.499 233 L N 0.624 121.931 121.223 0.141 0.000 1.997 233 L HA -0.275 4.064 4.340 -0.002 0.000 0.216 233 L C 1.843 178.811 176.870 0.163 0.000 1.074 233 L CA 2.146 57.061 54.840 0.125 0.000 0.763 233 L CB -0.602 41.504 42.059 0.078 0.000 0.890 233 L HN 0.611 nan 8.230 nan 0.000 0.434 234 D N -0.697 119.845 120.400 0.237 0.000 2.224 234 D HA -0.129 4.510 4.640 -0.002 0.000 0.205 234 D C 1.820 178.223 176.300 0.172 0.000 0.965 234 D CA 1.121 55.248 54.000 0.212 0.000 0.852 234 D CB -0.268 40.697 40.800 0.276 0.000 0.947 234 D HN 0.472 nan 8.370 nan 0.000 0.494 235 D N 0.422 120.929 120.400 0.179 0.000 2.117 235 D HA -0.071 4.568 4.640 -0.002 0.000 0.198 235 D C 2.311 178.737 176.300 0.210 0.000 0.982 235 D CA 0.433 54.565 54.000 0.220 0.000 0.828 235 D CB -0.073 40.833 40.800 0.177 0.000 0.967 235 D HN 0.276 nan 8.370 nan 0.000 0.464 236 I N 1.571 122.202 120.570 0.102 0.000 2.179 236 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 236 I C 2.618 178.749 176.117 0.023 0.000 1.088 236 I CA 1.093 62.417 61.300 0.040 0.000 1.357 236 I CB -0.279 37.725 38.000 0.007 0.000 1.051 236 I HN -0.086 nan 8.210 nan 0.000 0.409 237 A N 0.767 123.618 122.820 0.051 0.000 1.908 237 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 237 A C 2.540 180.138 177.584 0.023 0.000 1.181 237 A CA 2.034 54.090 52.037 0.032 0.000 0.627 237 A CB -0.886 18.146 19.000 0.054 0.000 0.818 237 A HN 0.448 nan 8.150 nan 0.000 0.445 238 A N -0.925 121.929 122.820 0.056 0.000 1.858 238 A HA -0.025 4.294 4.320 -0.002 0.000 0.216 238 A C 2.320 179.912 177.584 0.014 0.000 1.190 238 A CA 1.770 53.827 52.037 0.032 0.000 0.617 238 A CB -1.130 17.908 19.000 0.063 0.000 0.827 238 A HN 0.742 nan 8.150 nan 0.000 0.443 239 V N -0.023 119.952 119.914 0.103 0.000 2.626 239 V HA -0.244 3.875 4.120 -0.002 0.000 0.252 239 V C 2.381 178.511 176.094 0.061 0.000 1.067 239 V CA 2.405 64.779 62.300 0.123 0.000 1.081 239 V CB -0.580 31.446 31.823 0.338 0.000 0.686 239 V HN 0.697 nan 8.190 nan 0.000 0.468 240 Q N -0.555 119.248 119.800 0.004 0.000 2.172 240 Q HA -0.187 4.152 4.340 -0.002 0.000 0.200 240 Q C 2.273 178.240 176.000 -0.055 0.000 0.964 240 Q CA 1.419 57.193 55.803 -0.049 0.000 0.855 240 Q CB -0.146 28.510 28.738 -0.138 0.000 0.918 240 Q HN 0.585 nan 8.270 nan 0.000 0.444 241 K N 0.976 121.335 120.400 -0.068 0.000 2.097 241 K HA -0.125 4.194 4.320 -0.002 0.000 0.205 241 K C 1.878 178.382 176.600 -0.160 0.000 1.050 241 K CA 0.805 57.041 56.287 -0.086 0.000 0.938 241 K CB 0.077 32.531 32.500 -0.078 0.000 0.718 241 K HN 0.165 nan 8.250 nan 0.000 0.442 242 L N -0.589 120.469 121.223 -0.275 0.000 2.044 242 L HA -0.122 4.217 4.340 -0.002 0.000 0.205 242 L C 1.458 177.933 176.870 -0.659 0.000 1.075 242 L CA 1.096 55.581 54.840 -0.593 0.000 0.747 242 L CB -0.153 41.297 42.059 -1.015 0.000 0.903 242 L HN 0.189 nan 8.230 nan 0.000 0.435 243 Y N -0.775 119.514 120.300 -0.017 0.000 2.500 243 Y HA 0.475 5.024 4.550 -0.002 0.000 0.246 243 Y C 0.995 176.886 175.900 -0.014 0.000 1.146 243 Y CA -0.173 57.919 58.100 -0.014 0.000 1.230 243 Y CB 0.395 38.846 38.460 -0.016 0.000 1.214 243 Y HN 0.117 nan 8.280 nan 0.000 0.526 244 G N 0.852 109.698 108.800 0.077 0.000 2.719 244 G HA2 0.191 4.150 3.960 -0.002 0.000 0.686 244 G HA3 0.191 4.150 3.960 -0.002 0.000 0.686 244 G C -0.416 174.498 174.900 0.024 0.000 1.201 244 G CA -0.875 44.256 45.100 0.052 0.000 0.768 244 G HN 0.527 nan 8.290 nan 0.000 0.629 245 A N 1.146 123.967 122.820 0.003 0.000 2.388 245 A HA 0.621 4.940 4.320 -0.002 0.000 0.257 245 A C 0.703 178.339 177.584 0.087 0.000 1.095 245 A CA 0.186 52.177 52.037 -0.076 0.000 0.791 245 A CB 0.624 19.633 19.000 0.015 0.000 1.029 245 A HN 1.472 nan 8.150 nan 0.000 0.489 246 N N 2.597 121.350 118.700 0.088 0.000 2.521 246 N HA 0.209 4.948 4.740 -0.002 0.000 0.236 246 N C 0.335 176.151 175.510 0.509 0.000 1.067 246 N CA -0.210 52.986 53.050 0.245 0.000 0.939 246 N CB 0.214 38.822 38.487 0.201 0.000 1.201 246 N HN 0.594 nan 8.380 nan 0.000 0.511 247 L N 1.545 122.994 121.223 0.376 0.000 2.552 247 L HA 0.085 4.424 4.340 -0.002 0.000 0.227 247 L C 1.481 178.465 176.870 0.190 0.000 1.146 247 L CA 0.398 55.425 54.840 0.312 0.000 0.858 247 L CB 0.052 42.236 42.059 0.209 0.000 0.969 247 L HN 0.393 nan 8.230 nan 0.000 0.451 248 E N -0.198 120.116 120.200 0.190 0.000 2.285 248 E HA -0.048 4.301 4.350 -0.002 0.000 0.194 248 E C 1.196 177.874 176.600 0.130 0.000 0.997 248 E CA 0.447 56.925 56.400 0.129 0.000 0.845 248 E CB -0.069 29.697 29.700 0.111 0.000 0.782 248 E HN 0.334 nan 8.360 nan 0.000 0.491 249 T N -0.161 114.514 114.554 0.203 0.000 2.851 249 T HA 0.133 4.482 4.350 -0.002 0.000 0.298 249 T C 0.295 175.053 174.700 0.098 0.000 0.977 249 T CA -0.404 61.807 62.100 0.185 0.000 1.126 249 T CB 0.364 69.413 68.868 0.302 0.000 0.916 249 T HN 0.118 nan 8.240 nan 0.000 0.529 250 R N 1.992 122.531 120.500 0.066 0.000 3.251 250 R HA -0.201 4.138 4.340 -0.002 0.000 0.249 250 R C 1.108 177.393 176.300 -0.024 0.000 0.949 250 R CA 0.451 56.557 56.100 0.009 0.000 0.645 250 R CB -1.931 28.383 30.300 0.024 0.000 1.065 250 R HN 0.854 nan 8.270 nan 0.000 0.452 251 A N 0.329 123.142 122.820 -0.013 0.000 2.208 251 A HA -0.043 4.276 4.320 -0.002 0.000 0.209 251 A C 0.846 178.412 177.584 -0.031 0.000 1.161 251 A CA 0.827 52.848 52.037 -0.027 0.000 0.782 251 A CB -0.011 18.988 19.000 -0.002 0.000 0.816 251 A HN 0.592 nan 8.150 nan 0.000 0.477 252 D N -0.377 120.003 120.400 -0.034 0.000 2.506 252 D HA 0.226 4.865 4.640 -0.002 0.000 0.272 252 D C -0.963 175.304 176.300 -0.055 0.000 1.214 252 D CA -0.861 53.116 54.000 -0.039 0.000 1.067 252 D CB -0.142 40.636 40.800 -0.037 0.000 1.117 252 D HN -0.070 nan 8.370 nan 0.000 0.578 253 D N -0.685 119.681 120.400 -0.057 0.000 2.458 253 D HA 0.281 4.920 4.640 -0.002 0.000 0.243 253 D C -0.346 175.886 176.300 -0.114 0.000 1.146 253 D CA 0.539 54.498 54.000 -0.069 0.000 0.877 253 D CB 0.458 41.224 40.800 -0.058 0.000 1.176 253 D HN 0.232 nan 8.370 nan 0.000 0.461 254 T N 0.790 115.257 114.554 -0.145 0.000 2.916 254 T HA 0.431 4.780 4.350 -0.002 0.000 0.298 254 T C -0.343 174.146 174.700 -0.351 0.000 1.031 254 T CA -0.718 61.202 62.100 -0.300 0.000 0.993 254 T CB 1.717 70.330 68.868 -0.426 0.000 1.045 254 T HN -0.030 nan 8.240 nan 0.000 0.454 255 V N 3.266 122.926 119.914 -0.424 0.000 2.435 255 V HA 0.506 4.625 4.120 -0.002 0.000 0.290 255 V C -1.236 174.539 176.094 -0.532 0.000 1.030 255 V CA -0.774 61.328 62.300 -0.331 0.000 0.881 255 V CB 0.812 32.513 31.823 -0.204 0.000 0.983 255 V HN 0.814 nan 8.190 nan 0.000 0.445 256 Y N 2.659 122.822 120.300 -0.228 0.000 2.409 256 Y HA 0.812 5.361 4.550 -0.002 0.000 0.339 256 Y C 0.896 176.705 175.900 -0.153 0.000 1.033 256 Y CA 0.687 58.625 58.100 -0.270 0.000 1.094 256 Y CB 2.050 40.275 38.460 -0.392 0.000 1.210 256 Y HN 0.943 nan 8.280 nan 0.000 0.456 257 G N 1.462 110.324 108.800 0.103 0.000 2.715 257 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.221 257 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.221 257 G C -0.923 173.963 174.900 -0.024 0.000 1.204 257 G CA -0.965 44.260 45.100 0.209 0.000 1.063 257 G HN 0.391 nan 8.290 nan 0.000 0.586 258 F N 2.746 122.703 119.950 0.012 0.000 2.418 258 F HA 0.446 4.972 4.527 -0.002 0.000 0.341 258 F C 1.577 177.324 175.800 -0.088 0.000 1.120 258 F CA 0.882 58.843 58.000 -0.064 0.000 1.232 258 F CB 0.643 39.574 39.000 -0.115 0.000 1.175 258 F HN 0.526 nan 8.300 nan 0.000 0.569 259 N N 0.219 118.970 118.700 0.086 0.000 2.725 259 N HA -0.230 4.509 4.740 -0.002 0.000 0.249 259 N C -0.088 175.382 175.510 -0.067 0.000 1.103 259 N CA 0.732 53.782 53.050 -0.000 0.000 0.707 259 N CB -1.414 37.071 38.487 -0.004 0.000 1.043 259 N HN 0.469 nan 8.380 nan 0.000 0.553 260 S N 0.113 115.758 115.700 -0.093 0.000 2.558 260 S HA 0.194 4.663 4.470 -0.002 0.000 0.288 260 S C 1.414 175.903 174.600 -0.185 0.000 1.318 260 S CA 0.891 58.993 58.200 -0.164 0.000 1.056 260 S CB 0.539 63.645 63.200 -0.157 0.000 0.853 260 S HN 0.431 nan 8.310 nan 0.000 0.505 261 T N 1.429 115.825 114.554 -0.263 0.000 3.200 261 T HA 0.461 4.810 4.350 -0.002 0.000 0.284 261 T C 1.036 175.570 174.700 -0.277 0.000 1.009 261 T CA 0.123 62.086 62.100 -0.227 0.000 0.907 261 T CB 0.224 68.970 68.868 -0.204 0.000 1.120 261 T HN 0.577 nan 8.240 nan 0.000 0.534 262 A N 1.639 124.248 122.820 -0.352 0.000 2.169 262 A HA 0.289 4.608 4.320 -0.002 0.000 0.212 262 A C 1.197 178.690 177.584 -0.152 0.000 1.153 262 A CA 0.691 52.536 52.037 -0.319 0.000 0.756 262 A CB -0.666 18.101 19.000 -0.389 0.000 0.813 262 A HN 0.593 nan 8.150 nan 0.000 0.471 263 D N -1.313 118.993 120.400 -0.156 0.000 2.772 263 D HA -0.136 4.503 4.640 -0.002 0.000 0.233 263 D C -0.467 175.732 176.300 -0.169 0.000 1.143 263 D CA 0.726 54.648 54.000 -0.129 0.000 0.700 263 D CB -0.695 40.053 40.800 -0.088 0.000 1.076 263 D HN 0.341 nan 8.370 nan 0.000 0.430 264 R N 0.109 120.447 120.500 -0.269 0.000 2.532 264 R HA 0.223 4.562 4.340 -0.002 0.000 0.297 264 R C 1.005 176.943 176.300 -0.604 0.000 0.984 264 R CA -0.145 55.613 56.100 -0.570 0.000 0.884 264 R CB 1.436 31.129 30.300 -1.012 0.000 1.182 264 R HN 0.104 nan 8.270 nan 0.000 0.442 265 D N 2.550 122.674 120.400 -0.461 0.000 2.149 265 D HA -0.214 4.425 4.640 -0.002 0.000 0.198 265 D C 1.342 177.516 176.300 -0.211 0.000 0.990 265 D CA 1.528 55.383 54.000 -0.241 0.000 0.839 265 D CB -0.346 40.401 40.800 -0.088 0.000 0.948 265 D HN 0.576 nan 8.370 nan 0.000 0.460 266 F N -1.648 118.216 119.950 -0.143 0.000 2.661 266 F HA 0.160 4.686 4.527 -0.002 0.000 0.298 266 F C 1.220 176.928 175.800 -0.153 0.000 1.137 266 F CA -0.146 57.768 58.000 -0.144 0.000 1.454 266 F CB -0.736 38.129 39.000 -0.225 0.000 1.103 266 F HN -0.182 nan 8.300 nan 0.000 0.577 267 Y N 0.409 120.476 120.300 -0.388 0.000 2.458 267 Y HA 0.323 4.872 4.550 -0.001 0.000 0.256 267 Y C 0.921 176.678 175.900 -0.238 0.000 1.159 267 Y CA -1.166 56.648 58.100 -0.477 0.000 1.261 267 Y CB -0.265 37.944 38.460 -0.419 0.000 1.119 267 Y HN 0.092 nan 8.280 nan 0.000 0.524 268 S N 0.911 116.589 115.700 -0.035 0.000 2.462 268 S HA 0.815 5.284 4.470 -0.002 0.000 0.294 268 S C -0.422 174.119 174.600 -0.100 0.000 1.144 268 S CA -0.456 57.699 58.200 -0.075 0.000 1.088 268 S CB 0.623 63.756 63.200 -0.112 0.000 1.009 268 S HN 0.204 nan 8.310 nan 0.000 0.484 269 A N 3.114 125.763 122.820 -0.286 0.000 2.343 269 A HA 0.682 5.001 4.320 -0.002 0.000 0.316 269 A C 0.617 177.767 177.584 -0.725 0.000 1.104 269 A CA -0.386 51.276 52.037 -0.626 0.000 0.768 269 A CB 1.278 19.537 19.000 -1.234 0.000 1.213 269 A HN 1.038 nan 8.150 nan 0.000 0.456 270 T N -2.208 112.107 114.554 -0.399 0.000 3.087 270 T HA 0.440 4.789 4.350 -0.002 0.000 0.283 270 T C 0.352 175.118 174.700 0.110 0.000 0.956 270 T CA 0.527 62.574 62.100 -0.089 0.000 0.894 270 T CB -0.097 68.748 68.868 -0.037 0.000 1.160 270 T HN 1.051 nan 8.240 nan 0.000 0.532 271 S N 0.635 116.388 115.700 0.089 0.000 2.541 271 S HA 0.500 4.969 4.470 -0.002 0.000 0.271 271 S C 1.055 175.825 174.600 0.283 0.000 1.133 271 S CA 0.118 58.437 58.200 0.198 0.000 0.876 271 S CB 1.798 65.064 63.200 0.111 0.000 1.105 271 S HN 0.349 nan 8.310 nan 0.000 0.470 272 S N 1.770 117.632 115.700 0.269 0.000 2.465 272 S HA -0.123 4.346 4.470 -0.002 0.000 0.241 272 S C 1.503 176.373 174.600 0.448 0.000 1.000 272 S CA 1.779 60.203 58.200 0.374 0.000 0.964 272 S CB -1.069 62.266 63.200 0.225 0.000 0.763 272 S HN 0.986 nan 8.310 nan 0.000 0.512 273 T N -1.791 112.931 114.554 0.280 0.000 3.107 273 T HA 0.169 4.518 4.350 -0.002 0.000 0.249 273 T C -0.047 174.779 174.700 0.210 0.000 1.096 273 T CA -0.316 61.907 62.100 0.204 0.000 1.012 273 T CB -0.457 68.483 68.868 0.120 0.000 0.977 273 T HN 0.144 nan 8.240 nan 0.000 0.527 274 D N 2.628 123.203 120.400 0.290 0.000 2.488 274 D HA 0.159 4.798 4.640 -0.002 0.000 0.238 274 D C -0.021 176.399 176.300 0.201 0.000 1.138 274 D CA 0.451 54.584 54.000 0.222 0.000 0.873 274 D CB 0.657 41.561 40.800 0.174 0.000 1.183 274 D HN 0.366 nan 8.370 nan 0.000 0.458 275 K N 2.621 123.074 120.400 0.087 0.000 2.354 275 K HA 0.312 4.631 4.320 -0.002 0.000 0.257 275 K C -0.400 176.187 176.600 -0.022 0.000 1.062 275 K CA -0.476 55.803 56.287 -0.013 0.000 0.971 275 K CB 0.761 33.246 32.500 -0.026 0.000 1.305 275 K HN 0.229 nan 8.250 nan 0.000 0.449 276 L N 4.690 125.882 121.223 -0.052 0.000 2.305 276 L HA 0.463 4.802 4.340 -0.002 0.000 0.281 276 L C 0.006 176.704 176.870 -0.288 0.000 1.085 276 L CA -0.468 54.364 54.840 -0.013 0.000 0.813 276 L CB 0.494 42.604 42.059 0.084 0.000 1.157 276 L HN 0.459 nan 8.230 nan 0.000 0.436 277 I N 5.064 125.525 120.570 -0.182 0.000 2.540 277 I HA 0.372 4.541 4.170 -0.002 0.000 0.280 277 I C -0.900 175.197 176.117 -0.033 0.000 1.083 277 I CA -0.332 60.749 61.300 -0.365 0.000 1.080 277 I CB 0.937 38.670 38.000 -0.445 0.000 1.205 277 I HN 0.431 nan 8.210 nan 0.000 0.459 278 F N 2.834 122.777 119.950 -0.011 0.000 2.713 278 F HA 0.749 5.275 4.527 -0.002 0.000 0.311 278 F C -1.049 174.827 175.800 0.127 0.000 1.141 278 F CA -1.328 56.725 58.000 0.088 0.000 0.939 278 F CB 1.598 40.772 39.000 0.289 0.000 1.325 278 F HN 0.107 nan 8.300 nan 0.000 0.453 279 S N 1.188 117.198 115.700 0.516 0.000 2.561 279 S HA 0.700 5.169 4.470 -0.002 0.000 0.303 279 S C -1.391 173.494 174.600 0.474 0.000 1.110 279 S CA -0.560 57.846 58.200 0.343 0.000 1.034 279 S CB 1.182 64.475 63.200 0.156 0.000 1.010 279 S HN 0.695 nan 8.310 nan 0.000 0.482 280 V N 6.648 126.742 119.914 0.299 0.000 2.470 280 V HA 0.307 4.426 4.120 -0.002 0.000 0.276 280 V C 0.011 176.146 176.094 0.068 0.000 1.040 280 V CA -0.353 61.919 62.300 -0.047 0.000 1.008 280 V CB 0.320 31.859 31.823 -0.474 0.000 0.990 280 V HN 0.827 nan 8.190 nan 0.000 0.477 281 W N 6.139 127.443 121.300 0.005 0.000 2.632 281 W HA 0.598 5.258 4.660 -0.001 0.000 0.328 281 W C -1.283 175.271 176.519 0.058 0.000 1.044 281 W CA -0.592 56.787 57.345 0.056 0.000 1.225 281 W CB 1.899 31.440 29.460 0.136 0.000 1.396 281 W HN 0.619 nan 8.180 nan 0.000 0.499 282 D N 2.108 121.771 120.400 -1.228 0.000 2.717 282 D HA 0.248 4.888 4.640 -0.002 0.000 0.223 282 D C 0.087 175.743 176.300 -1.073 0.000 1.240 282 D CA -0.345 53.177 54.000 -0.797 0.000 0.801 282 D CB 2.154 42.723 40.800 -0.384 0.000 1.556 282 D HN 0.593 nan 8.370 nan 0.000 0.462 283 G N 0.459 108.955 108.800 -0.508 0.000 3.088 283 G HA2 0.517 4.476 3.960 -0.002 0.000 0.217 283 G HA3 0.517 4.476 3.960 -0.002 0.000 0.217 283 G C 0.647 175.444 174.900 -0.171 0.000 1.159 283 G CA 0.534 45.464 45.100 -0.284 0.000 0.760 283 G HN 0.764 nan 8.290 nan 0.000 0.550 284 G N -2.126 106.570 108.800 -0.174 0.000 2.369 284 G HA2 0.575 4.534 3.960 -0.002 0.000 0.293 284 G HA3 0.575 4.534 3.960 -0.002 0.000 0.293 284 G C -0.106 174.751 174.900 -0.072 0.000 1.301 284 G CA 0.272 45.312 45.100 -0.100 0.000 0.913 284 G HN 1.913 nan 8.290 nan 0.000 0.540 285 G N -0.924 107.848 108.800 -0.046 0.000 2.650 285 G HA2 0.258 4.217 3.960 -0.002 0.000 0.686 285 G HA3 0.258 4.217 3.960 -0.002 0.000 0.686 285 G C -0.358 174.525 174.900 -0.029 0.000 1.205 285 G CA 0.242 45.320 45.100 -0.036 0.000 0.781 285 G HN 1.520 nan 8.290 nan 0.000 0.648 286 N N 1.314 120.001 118.700 -0.022 0.000 2.402 286 N HA 0.233 4.972 4.740 -0.002 0.000 0.259 286 N C -0.758 174.743 175.510 -0.016 0.000 1.167 286 N CA -0.168 52.875 53.050 -0.012 0.000 0.949 286 N CB 0.235 38.718 38.487 -0.007 0.000 1.212 286 N HN 0.464 nan 8.380 nan 0.000 0.493 287 D N 1.845 122.244 120.400 -0.002 0.000 2.277 287 D HA 0.404 5.043 4.640 -0.002 0.000 0.250 287 D C -0.282 176.032 176.300 0.023 0.000 1.032 287 D CA 0.171 54.183 54.000 0.020 0.000 0.947 287 D CB 1.730 42.582 40.800 0.087 0.000 1.159 287 D HN 0.302 nan 8.370 nan 0.000 0.460 288 T N 0.778 115.345 114.554 0.021 0.000 2.916 288 T HA 0.423 4.772 4.350 -0.002 0.000 0.298 288 T C -0.272 174.417 174.700 -0.018 0.000 1.031 288 T CA -0.642 61.453 62.100 -0.008 0.000 0.993 288 T CB 0.947 69.786 68.868 -0.048 0.000 1.045 288 T HN 0.080 nan 8.240 nan 0.000 0.454 289 L N 3.087 124.256 121.223 -0.090 0.000 2.264 289 L HA 0.416 4.755 4.340 -0.002 0.000 0.287 289 L C -0.155 176.395 176.870 -0.533 0.000 1.039 289 L CA -0.754 53.893 54.840 -0.322 0.000 0.829 289 L CB 0.734 42.647 42.059 -0.243 0.000 1.211 289 L HN 0.576 nan 8.230 nan 0.000 0.427 290 D N 3.808 123.907 120.400 -0.501 0.000 2.428 290 D HA 0.206 4.845 4.640 -0.002 0.000 0.221 290 D C -0.452 175.736 176.300 -0.186 0.000 1.123 290 D CA -0.291 53.548 54.000 -0.269 0.000 0.869 290 D CB 0.730 41.480 40.800 -0.084 0.000 1.032 290 D HN 0.184 nan 8.370 nan 0.000 0.506 291 F N 1.671 121.789 119.950 0.279 0.000 2.908 291 F HA 0.099 4.625 4.527 -0.002 0.000 0.328 291 F C 2.106 177.975 175.800 0.116 0.000 1.211 291 F CA -0.563 57.685 58.000 0.414 0.000 1.291 291 F CB -0.049 39.242 39.000 0.484 0.000 0.962 291 F HN 0.261 nan 8.300 nan 0.000 0.505 292 S N -1.020 114.670 115.700 -0.015 0.000 2.423 292 S HA -0.069 4.400 4.470 -0.002 0.000 0.231 292 S C 2.172 176.451 174.600 -0.534 0.000 1.014 292 S CA 1.066 59.137 58.200 -0.215 0.000 0.965 292 S CB -0.568 62.510 63.200 -0.205 0.000 0.785 292 S HN 0.411 nan 8.310 nan 0.000 0.495 293 G N -0.004 107.942 108.800 -1.423 0.000 2.920 293 G HA2 0.277 4.236 3.960 -0.002 0.000 0.208 293 G HA3 0.277 4.236 3.960 -0.002 0.000 0.208 293 G C -0.075 174.321 174.900 -0.840 0.000 1.159 293 G CA -0.285 43.771 45.100 -1.740 0.000 0.784 293 G HN 0.416 nan 8.290 nan 0.000 0.535 294 F N 0.461 120.289 119.950 -0.204 0.000 2.397 294 F HA 0.385 4.911 4.527 -0.002 0.000 0.331 294 F C 1.469 177.252 175.800 -0.029 0.000 1.090 294 F CA -1.021 56.988 58.000 0.016 0.000 1.065 294 F CB 2.112 41.185 39.000 0.122 0.000 1.184 294 F HN 0.009 nan 8.300 nan 0.000 0.499 295 S N -0.279 115.546 115.700 0.207 0.000 2.502 295 S HA 0.149 4.618 4.470 -0.002 0.000 0.215 295 S C 0.291 174.927 174.600 0.061 0.000 1.009 295 S CA -0.366 57.888 58.200 0.089 0.000 0.908 295 S CB -0.266 62.970 63.200 0.060 0.000 0.801 295 S HN 0.623 nan 8.310 nan 0.000 0.505 296 Q N 2.556 122.393 119.800 0.062 0.000 2.368 296 Q HA 0.419 4.758 4.340 -0.002 0.000 0.237 296 Q C -0.511 175.470 176.000 -0.031 0.000 0.987 296 Q CA -0.416 55.382 55.803 -0.008 0.000 0.896 296 Q CB 0.178 28.880 28.738 -0.059 0.000 1.241 296 Q HN 0.210 nan 8.270 nan 0.000 0.485 297 N N 1.948 120.613 118.700 -0.059 0.000 2.454 297 N HA 0.017 4.756 4.740 -0.002 0.000 0.260 297 N C -0.681 174.757 175.510 -0.120 0.000 1.218 297 N CA 0.272 53.274 53.050 -0.080 0.000 0.904 297 N CB 0.473 38.904 38.487 -0.093 0.000 1.065 297 N HN 0.428 nan 8.380 nan 0.000 0.462 298 Q N 1.227 120.956 119.800 -0.118 0.000 2.458 298 Q HA 0.516 4.855 4.340 -0.002 0.000 0.282 298 Q C -0.732 175.130 176.000 -0.229 0.000 1.106 298 Q CA -0.832 54.876 55.803 -0.159 0.000 0.814 298 Q CB 2.465 31.158 28.738 -0.076 0.000 1.425 298 Q HN 0.294 nan 8.270 nan 0.000 0.437 299 K N 1.781 121.983 120.400 -0.330 0.000 2.656 299 K HA 0.459 4.778 4.320 -0.002 0.000 0.241 299 K C -1.240 175.206 176.600 -0.256 0.000 0.967 299 K CA -0.128 55.789 56.287 -0.618 0.000 0.946 299 K CB 1.135 32.675 32.500 -1.599 0.000 1.164 299 K HN 0.440 nan 8.250 nan 0.000 0.459 300 I N 2.118 122.684 120.570 -0.007 0.000 2.321 300 I HA 0.223 4.392 4.170 -0.002 0.000 0.291 300 I C -0.251 176.030 176.117 0.273 0.000 0.998 300 I CA -0.761 60.662 61.300 0.205 0.000 1.227 300 I CB 1.057 39.217 38.000 0.267 0.000 1.368 300 I HN 0.422 nan 8.210 nan 0.000 0.466 301 N N 6.866 125.765 118.700 0.332 0.000 2.443 301 N HA 0.366 5.105 4.740 -0.002 0.000 0.269 301 N C 0.020 175.638 175.510 0.180 0.000 0.985 301 N CA -0.432 52.785 53.050 0.278 0.000 0.921 301 N CB 1.751 40.415 38.487 0.296 0.000 1.195 301 N HN 0.589 nan 8.380 nan 0.000 0.492 302 L N 1.526 122.839 121.223 0.149 0.000 2.612 302 L HA 0.145 4.484 4.340 -0.002 0.000 0.230 302 L C 0.368 177.284 176.870 0.077 0.000 1.140 302 L CA 0.248 55.152 54.840 0.108 0.000 0.896 302 L CB -0.257 41.865 42.059 0.105 0.000 1.065 302 L HN 0.393 nan 8.230 nan 0.000 0.447 303 T N 1.476 116.075 114.554 0.076 0.000 2.888 303 T HA 0.294 4.643 4.350 -0.002 0.000 0.301 303 T C 0.664 175.382 174.700 0.030 0.000 1.001 303 T CA -0.395 61.737 62.100 0.052 0.000 1.147 303 T CB 1.251 70.143 68.868 0.040 0.000 0.931 303 T HN 0.293 nan 8.240 nan 0.000 0.541 304 A N 2.579 125.416 122.820 0.029 0.000 2.511 304 A HA 0.508 4.827 4.320 -0.002 0.000 0.242 304 A C 1.618 179.210 177.584 0.014 0.000 1.069 304 A CA 0.161 52.210 52.037 0.020 0.000 0.763 304 A CB -0.744 18.276 19.000 0.033 0.000 1.001 304 A HN 1.626 nan 8.150 nan 0.000 0.498 305 G N 1.211 110.004 108.800 -0.012 0.000 2.162 305 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.260 305 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.260 305 G C 0.525 175.359 174.900 -0.110 0.000 0.976 305 G CA 1.074 46.151 45.100 -0.037 0.000 0.655 305 G HN 2.195 nan 8.290 nan 0.000 0.533 306 S N -0.792 114.839 115.700 -0.116 0.000 2.690 306 S HA 0.857 5.326 4.470 -0.002 0.000 0.291 306 S C -0.255 174.187 174.600 -0.264 0.000 1.138 306 S CA -0.902 57.241 58.200 -0.095 0.000 1.013 306 S CB 1.885 65.096 63.200 0.017 0.000 1.053 306 S HN 0.397 nan 8.310 nan 0.000 0.539 307 F N 0.640 120.573 119.950 -0.029 0.000 2.470 307 F HA 0.653 5.179 4.527 -0.002 0.000 0.329 307 F C 0.824 176.643 175.800 0.031 0.000 1.072 307 F CA -0.349 57.552 58.000 -0.165 0.000 0.989 307 F CB 2.264 40.852 39.000 -0.688 0.000 1.193 307 F HN 0.606 nan 8.300 nan 0.000 0.481 308 S N 0.214 116.068 115.700 0.256 0.000 2.599 308 S HA 0.453 4.922 4.470 -0.002 0.000 0.294 308 S C -1.758 172.961 174.600 0.198 0.000 1.094 308 S CA -0.925 57.493 58.200 0.363 0.000 0.931 308 S CB 1.717 65.026 63.200 0.182 0.000 1.093 308 S HN 0.358 nan 8.310 nan 0.000 0.488 309 D N 1.708 122.188 120.400 0.133 0.000 2.392 309 D HA 0.566 5.205 4.640 -0.002 0.000 0.228 309 D C -0.857 175.309 176.300 -0.224 0.000 1.074 309 D CA -0.062 53.919 54.000 -0.033 0.000 0.838 309 D CB 1.392 42.158 40.800 -0.056 0.000 1.067 309 D HN 0.118 nan 8.370 nan 0.000 0.511 310 V N 0.594 120.289 119.914 -0.366 0.000 2.823 310 V HA 0.647 4.766 4.120 -0.002 0.000 0.312 310 V C 1.104 176.758 176.094 -0.734 0.000 1.072 310 V CA -0.737 61.198 62.300 -0.608 0.000 0.937 310 V CB 1.926 33.163 31.823 -0.977 0.000 1.013 310 V HN 0.786 nan 8.190 nan 0.000 0.430 311 G N 2.352 110.499 108.800 -1.089 0.000 2.321 311 G HA2 0.060 4.019 3.960 -0.002 0.000 0.287 311 G HA3 0.060 4.019 3.960 -0.002 0.000 0.287 311 G C 1.160 175.627 174.900 -0.721 0.000 1.018 311 G CA 0.940 45.005 45.100 -1.726 0.000 0.855 311 G HN 2.459 nan 8.290 nan 0.000 0.507 312 G N -2.508 106.044 108.800 -0.414 0.000 2.157 312 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.248 312 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.248 312 G C 0.285 175.082 174.900 -0.172 0.000 0.979 312 G CA 1.225 46.192 45.100 -0.221 0.000 0.650 312 G HN 1.062 nan 8.290 nan 0.000 0.529 313 M N 0.034 119.508 119.600 -0.209 0.000 2.852 313 M HA 0.726 5.205 4.480 -0.002 0.000 0.301 313 M C 0.415 176.680 176.300 -0.057 0.000 1.229 313 M CA -0.216 55.026 55.300 -0.097 0.000 0.832 313 M CB 2.215 34.747 32.600 -0.115 0.000 1.726 313 M HN 0.385 nan 8.290 nan 0.000 0.497 314 T N -2.607 111.990 114.554 0.072 0.000 2.893 314 T HA 0.627 4.976 4.350 -0.002 0.000 0.293 314 T C 0.538 175.359 174.700 0.202 0.000 1.027 314 T CA -0.272 61.900 62.100 0.120 0.000 0.988 314 T CB 1.516 70.463 68.868 0.131 0.000 1.043 314 T HN 1.113 nan 8.240 nan 0.000 0.461 315 G N 2.754 111.638 108.800 0.140 0.000 2.283 315 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.280 315 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.280 315 G C 0.713 175.603 174.900 -0.016 0.000 1.029 315 G CA 0.488 45.477 45.100 -0.185 0.000 0.840 315 G HN 1.146 nan 8.290 nan 0.000 0.505 316 N N -1.240 117.421 118.700 -0.066 0.000 2.325 316 N HA 0.145 4.884 4.740 -0.002 0.000 0.182 316 N C 0.308 175.579 175.510 -0.398 0.000 1.088 316 N CA 0.586 53.405 53.050 -0.385 0.000 0.879 316 N CB 0.706 38.791 38.487 -0.670 0.000 0.983 316 N HN 0.359 nan 8.380 nan 0.000 0.471 317 V N 1.207 120.953 119.914 -0.280 0.000 2.656 317 V HA 0.584 4.703 4.120 -0.002 0.000 0.307 317 V C -0.445 175.570 176.094 -0.131 0.000 1.051 317 V CA -0.636 61.445 62.300 -0.365 0.000 0.893 317 V CB 1.820 33.349 31.823 -0.490 0.000 0.999 317 V HN 0.484 nan 8.190 nan 0.000 0.426 318 S N 4.424 120.038 115.700 -0.144 0.000 2.607 318 S HA 0.773 5.242 4.470 -0.002 0.000 0.273 318 S C -1.181 173.355 174.600 -0.106 0.000 1.148 318 S CA -0.829 57.194 58.200 -0.294 0.000 0.833 318 S CB 1.908 64.630 63.200 -0.796 0.000 1.130 318 S HN 0.454 nan 8.310 nan 0.000 0.470 319 I N 1.731 122.221 120.570 -0.133 0.000 2.378 319 I HA 0.578 4.747 4.170 -0.002 0.000 0.291 319 I C 0.679 176.777 176.117 -0.031 0.000 0.992 319 I CA -0.914 60.356 61.300 -0.050 0.000 1.154 319 I CB 1.621 39.600 38.000 -0.036 0.000 1.315 319 I HN 0.970 nan 8.210 nan 0.000 0.448 320 A N 6.208 129.070 122.820 0.069 0.000 2.466 320 A HA 0.182 4.501 4.320 -0.002 0.000 0.238 320 A C 0.212 177.891 177.584 0.158 0.000 1.074 320 A CA -0.139 51.995 52.037 0.162 0.000 0.774 320 A CB 0.174 19.416 19.000 0.404 0.000 1.015 320 A HN 0.757 nan 8.150 nan 0.000 0.498 321 Q N -0.326 119.566 119.800 0.154 0.000 2.386 321 Q HA 0.341 4.680 4.340 -0.002 0.000 0.282 321 Q C 1.251 177.383 176.000 0.220 0.000 1.050 321 Q CA 1.146 57.033 55.803 0.140 0.000 0.918 321 Q CB 0.366 29.175 28.738 0.118 0.000 1.266 321 Q HN 1.614 nan 8.270 nan 0.000 0.423 322 G N 0.761 109.654 108.800 0.155 0.000 2.179 322 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 322 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 322 G C -0.052 174.889 174.900 0.067 0.000 0.977 322 G CA 0.096 45.293 45.100 0.161 0.000 0.641 322 G HN 0.450 nan 8.290 nan 0.000 0.533 323 V N 1.208 121.134 119.914 0.020 0.000 2.435 323 V HA 0.651 4.770 4.120 -0.002 0.000 0.290 323 V C 0.350 176.405 176.094 -0.066 0.000 1.030 323 V CA -0.145 62.085 62.300 -0.116 0.000 0.881 323 V CB 1.863 33.580 31.823 -0.178 0.000 0.983 323 V HN 0.232 nan 8.190 nan 0.000 0.445 324 T N 6.464 120.971 114.554 -0.078 0.000 2.753 324 T HA 0.530 4.879 4.350 -0.002 0.000 0.297 324 T C -0.311 174.365 174.700 -0.039 0.000 0.981 324 T CA -0.196 61.882 62.100 -0.036 0.000 0.956 324 T CB 0.307 69.162 68.868 -0.022 0.000 0.936 324 T HN 0.258 nan 8.240 nan 0.000 0.463 325 I N 3.681 124.241 120.570 -0.017 0.000 2.354 325 I HA 0.344 4.513 4.170 -0.002 0.000 0.292 325 I C 0.853 176.984 176.117 0.023 0.000 0.989 325 I CA -0.638 60.659 61.300 -0.005 0.000 1.188 325 I CB 1.776 39.772 38.000 -0.006 0.000 1.342 325 I HN 0.626 nan 8.210 nan 0.000 0.457 326 E N 3.533 123.748 120.200 0.025 0.000 2.216 326 E HA 0.084 4.433 4.350 -0.002 0.000 0.192 326 E C -0.231 176.401 176.600 0.053 0.000 0.973 326 E CA 0.722 57.145 56.400 0.038 0.000 0.851 326 E CB 0.299 30.017 29.700 0.030 0.000 0.804 326 E HN 0.531 nan 8.360 nan 0.000 0.477 327 N N -0.191 118.536 118.700 0.046 0.000 2.265 327 N HA 0.654 5.393 4.740 -0.002 0.000 0.300 327 N C -1.201 174.335 175.510 0.044 0.000 1.148 327 N CA -0.603 52.479 53.050 0.053 0.000 0.772 327 N CB 2.175 40.686 38.487 0.039 0.000 1.434 327 N HN 0.007 nan 8.380 nan 0.000 0.481 328 A N 0.812 123.669 122.820 0.062 0.000 2.486 328 A HA 0.752 5.071 4.320 -0.002 0.000 0.300 328 A C -1.142 176.478 177.584 0.059 0.000 1.048 328 A CA -0.609 51.461 52.037 0.055 0.000 0.696 328 A CB 1.046 20.118 19.000 0.119 0.000 1.278 328 A HN 0.598 nan 8.150 nan 0.000 0.405 329 I N 2.378 122.964 120.570 0.026 0.000 2.439 329 I HA 0.468 4.637 4.170 -0.002 0.000 0.285 329 I C 0.877 177.058 176.117 0.106 0.000 1.021 329 I CA -0.556 60.765 61.300 0.037 0.000 1.091 329 I CB 1.939 39.924 38.000 -0.026 0.000 1.242 329 I HN 0.795 nan 8.210 nan 0.000 0.439 330 G N 3.602 112.476 108.800 0.124 0.000 2.588 330 G HA2 0.592 4.551 3.960 -0.002 0.000 0.281 330 G HA3 0.592 4.551 3.960 -0.002 0.000 0.281 330 G C 0.237 175.210 174.900 0.123 0.000 1.236 330 G CA -0.081 45.116 45.100 0.162 0.000 0.969 330 G HN 0.685 nan 8.290 nan 0.000 0.504 331 G N -1.542 107.338 108.800 0.134 0.000 2.782 331 G HA2 0.385 4.345 3.960 -0.002 0.000 0.201 331 G HA3 0.385 4.345 3.960 -0.002 0.000 0.201 331 G C 0.973 175.891 174.900 0.031 0.000 1.374 331 G CA 0.435 45.581 45.100 0.077 0.000 1.039 331 G HN 0.528 nan 8.290 nan 0.000 0.576 332 S N -0.428 115.282 115.700 0.017 0.000 2.558 332 S HA 0.216 4.685 4.470 -0.002 0.000 0.217 332 S C 1.254 175.857 174.600 0.005 0.000 0.975 332 S CA 0.319 58.519 58.200 -0.000 0.000 0.912 332 S CB 0.026 63.218 63.200 -0.014 0.000 0.776 332 S HN 0.792 nan 8.310 nan 0.000 0.526 333 G N 1.677 110.487 108.800 0.017 0.000 2.563 333 G HA2 0.266 4.225 3.960 -0.002 0.000 0.283 333 G HA3 0.266 4.225 3.960 -0.002 0.000 0.283 333 G C -0.401 174.490 174.900 -0.014 0.000 1.309 333 G CA -0.706 44.393 45.100 -0.002 0.000 1.022 333 G HN 0.225 nan 8.290 nan 0.000 0.501 334 N N 1.698 120.380 118.700 -0.030 0.000 2.521 334 N HA 0.213 4.952 4.740 -0.002 0.000 0.236 334 N C -0.849 174.626 175.510 -0.058 0.000 1.067 334 N CA -0.061 52.966 53.050 -0.039 0.000 0.939 334 N CB 1.009 39.472 38.487 -0.041 0.000 1.201 334 N HN 0.352 nan 8.380 nan 0.000 0.511 335 D N 1.131 121.502 120.400 -0.050 0.000 2.326 335 D HA 0.432 5.071 4.640 -0.002 0.000 0.251 335 D C 0.417 176.669 176.300 -0.081 0.000 1.023 335 D CA -0.373 53.586 54.000 -0.069 0.000 0.966 335 D CB 1.918 42.706 40.800 -0.020 0.000 1.156 335 D HN 0.160 nan 8.370 nan 0.000 0.494 336 L N 0.834 121.981 121.223 -0.127 0.000 2.329 336 L HA 0.482 4.821 4.340 -0.002 0.000 0.279 336 L C -0.880 175.963 176.870 -0.046 0.000 1.014 336 L CA -0.909 53.865 54.840 -0.109 0.000 0.814 336 L CB 1.226 43.157 42.059 -0.212 0.000 1.257 336 L HN 0.032 nan 8.230 nan 0.000 0.424 337 L N 4.500 125.744 121.223 0.035 0.000 2.406 337 L HA 0.556 4.895 4.340 -0.002 0.000 0.272 337 L C -0.612 176.349 176.870 0.152 0.000 0.980 337 L CA 0.108 55.009 54.840 0.101 0.000 0.831 337 L CB 2.035 44.162 42.059 0.114 0.000 1.253 337 L HN 0.409 nan 8.230 nan 0.000 0.406 338 I N 2.429 123.108 120.570 0.182 0.000 2.418 338 I HA 0.550 4.719 4.170 -0.002 0.000 0.287 338 I C 0.707 176.946 176.117 0.204 0.000 1.008 338 I CA -0.404 61.025 61.300 0.215 0.000 1.104 338 I CB 1.885 39.995 38.000 0.182 0.000 1.264 338 I HN 0.685 nan 8.210 nan 0.000 0.438 339 G N 4.388 113.323 108.800 0.225 0.000 2.510 339 G HA2 0.428 4.387 3.960 -0.002 0.000 0.280 339 G HA3 0.428 4.387 3.960 -0.002 0.000 0.280 339 G C -0.504 174.494 174.900 0.164 0.000 1.386 339 G CA -0.330 44.872 45.100 0.169 0.000 1.047 339 G HN 0.712 nan 8.290 nan 0.000 0.527 340 N N -2.196 116.579 118.700 0.125 0.000 3.294 340 N HA 0.277 5.016 4.740 -0.002 0.000 0.355 340 N C 0.114 175.685 175.510 0.101 0.000 1.497 340 N CA -0.637 52.479 53.050 0.110 0.000 0.707 340 N CB 0.565 39.100 38.487 0.081 0.000 1.732 340 N HN 0.205 nan 8.380 nan 0.000 0.640 341 D N -0.640 119.811 120.400 0.084 0.000 2.312 341 D HA 0.089 4.728 4.640 -0.002 0.000 0.211 341 D C 0.492 176.828 176.300 0.060 0.000 0.964 341 D CA 0.578 54.622 54.000 0.074 0.000 0.877 341 D CB -0.333 40.507 40.800 0.067 0.000 0.924 341 D HN 0.624 nan 8.370 nan 0.000 0.515 342 A N 0.690 123.543 122.820 0.055 0.000 2.327 342 A HA 0.532 4.851 4.320 -0.002 0.000 0.255 342 A C 0.298 177.911 177.584 0.048 0.000 1.099 342 A CA -0.097 51.968 52.037 0.046 0.000 0.801 342 A CB 0.353 19.377 19.000 0.040 0.000 1.062 342 A HN 0.125 nan 8.150 nan 0.000 0.496 343 A N 1.229 124.074 122.820 0.042 0.000 2.444 343 A HA 0.444 4.763 4.320 -0.002 0.000 0.273 343 A C 0.116 177.732 177.584 0.053 0.000 1.136 343 A CA -0.219 51.844 52.037 0.044 0.000 0.799 343 A CB -0.728 18.294 19.000 0.036 0.000 1.081 343 A HN 0.833 nan 8.150 nan 0.000 0.509 344 N N 0.599 119.338 118.700 0.065 0.000 2.384 344 N HA 0.556 5.295 4.740 -0.002 0.000 0.301 344 N C -1.244 174.327 175.510 0.102 0.000 1.133 344 N CA -0.741 52.357 53.050 0.080 0.000 0.853 344 N CB 2.253 40.795 38.487 0.091 0.000 1.241 344 N HN 0.305 nan 8.380 nan 0.000 0.502 345 V N 2.526 122.511 119.914 0.118 0.000 2.357 345 V HA 0.369 4.488 4.120 -0.002 0.000 0.284 345 V C -0.618 175.586 176.094 0.183 0.000 1.018 345 V CA -0.550 61.855 62.300 0.174 0.000 0.841 345 V CB 0.555 32.483 31.823 0.175 0.000 0.991 345 V HN 0.458 nan 8.190 nan 0.000 0.437 346 L N 5.879 127.242 121.223 0.235 0.000 2.349 346 L HA 0.604 4.943 4.340 -0.002 0.000 0.278 346 L C -0.217 176.833 176.870 0.299 0.000 0.996 346 L CA -0.580 54.392 54.840 0.221 0.000 0.825 346 L CB 1.732 43.909 42.059 0.197 0.000 1.243 346 L HN 0.492 nan 8.230 nan 0.000 0.412 347 K N 1.806 122.341 120.400 0.225 0.000 2.307 347 K HA 0.368 4.687 4.320 -0.002 0.000 0.263 347 K C 0.850 177.548 176.600 0.163 0.000 0.973 347 K CA -0.449 55.975 56.287 0.229 0.000 0.846 347 K CB 2.319 34.860 32.500 0.068 0.000 1.100 347 K HN 0.733 nan 8.250 nan 0.000 0.438 348 G N 2.094 111.005 108.800 0.185 0.000 2.404 348 G HA2 0.141 4.100 3.960 -0.002 0.000 0.215 348 G HA3 0.141 4.100 3.960 -0.002 0.000 0.215 348 G C 0.674 175.618 174.900 0.074 0.000 1.174 348 G CA 0.795 45.961 45.100 0.111 0.000 0.780 348 G HN 0.942 nan 8.290 nan 0.000 0.537 349 G N -1.166 107.675 108.800 0.069 0.000 2.610 349 G HA2 0.393 4.352 3.960 -0.002 0.000 0.304 349 G HA3 0.393 4.352 3.960 -0.002 0.000 0.304 349 G C 0.250 175.162 174.900 0.020 0.000 1.309 349 G CA -0.011 45.105 45.100 0.026 0.000 0.906 349 G HN 1.410 nan 8.290 nan 0.000 0.521 350 A N -0.786 122.032 122.820 -0.002 0.000 2.325 350 A HA 0.975 5.294 4.320 -0.002 0.000 0.260 350 A C 1.857 179.436 177.584 -0.008 0.000 1.133 350 A CA 1.987 54.018 52.037 -0.010 0.000 0.801 350 A CB -0.248 18.738 19.000 -0.023 0.000 1.092 350 A HN 3.059 nan 8.150 nan 0.000 0.504 351 G N -0.649 108.141 108.800 -0.018 0.000 2.795 351 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.664 351 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.664 351 G C -0.722 174.165 174.900 -0.021 0.000 1.381 351 G CA -0.237 44.851 45.100 -0.019 0.000 0.853 351 G HN 1.035 nan 8.290 nan 0.000 0.545 352 N N 2.063 120.748 118.700 -0.025 0.000 2.462 352 N HA 0.369 5.108 4.740 -0.002 0.000 0.242 352 N C -0.707 174.777 175.510 -0.043 0.000 1.010 352 N CA -0.273 52.760 53.050 -0.030 0.000 0.939 352 N CB 1.069 39.545 38.487 -0.019 0.000 1.127 352 N HN 0.535 nan 8.380 nan 0.000 0.509 353 D N 1.421 121.783 120.400 -0.063 0.000 2.268 353 D HA 0.464 5.103 4.640 -0.002 0.000 0.249 353 D C 0.398 176.623 176.300 -0.126 0.000 1.008 353 D CA -0.281 53.672 54.000 -0.079 0.000 0.939 353 D CB 2.106 42.872 40.800 -0.057 0.000 1.170 353 D HN 0.284 nan 8.370 nan 0.000 0.468 354 I N 1.685 122.198 120.570 -0.095 0.000 2.411 354 I HA 0.336 4.505 4.170 -0.002 0.000 0.284 354 I C -0.307 175.780 176.117 -0.049 0.000 1.012 354 I CA -0.539 60.711 61.300 -0.083 0.000 1.119 354 I CB 1.293 39.276 38.000 -0.028 0.000 1.261 354 I HN 0.064 nan 8.210 nan 0.000 0.448 355 I N 6.307 126.825 120.570 -0.086 0.000 2.378 355 I HA 0.283 4.452 4.170 -0.002 0.000 0.291 355 I C -1.153 175.026 176.117 0.102 0.000 0.992 355 I CA -0.790 60.526 61.300 0.027 0.000 1.154 355 I CB 1.779 39.801 38.000 0.036 0.000 1.315 355 I HN 0.492 nan 8.210 nan 0.000 0.448 356 Y N 4.963 125.263 120.300 -0.000 0.000 2.447 356 Y HA 0.425 4.974 4.550 -0.001 0.000 0.325 356 Y C 0.992 176.885 175.900 -0.012 0.000 0.976 356 Y CA -0.561 57.520 58.100 -0.031 0.000 1.280 356 Y CB 1.674 40.147 38.460 0.022 0.000 1.104 356 Y HN 0.681 nan 8.280 nan 0.000 0.486 357 G N 2.910 111.571 108.800 -0.231 0.000 2.422 357 G HA2 0.257 4.216 3.960 -0.002 0.000 0.218 357 G HA3 0.257 4.216 3.960 -0.002 0.000 0.218 357 G C 0.893 175.761 174.900 -0.054 0.000 1.140 357 G CA 0.722 45.764 45.100 -0.097 0.000 0.775 357 G HN 1.330 nan 8.290 nan 0.000 0.545 358 G N -1.097 107.553 108.800 -0.250 0.000 2.512 358 G HA2 0.270 4.229 3.960 -0.002 0.000 0.240 358 G HA3 0.270 4.229 3.960 -0.002 0.000 0.240 358 G C 0.616 175.525 174.900 0.014 0.000 1.246 358 G CA -0.016 45.092 45.100 0.013 0.000 0.919 358 G HN 1.240 nan 8.290 nan 0.000 0.577 359 G N -0.967 107.881 108.800 0.079 0.000 2.563 359 G HA2 0.764 4.723 3.960 -0.002 0.000 0.283 359 G HA3 0.764 4.723 3.960 -0.002 0.000 0.283 359 G C 1.137 176.069 174.900 0.054 0.000 1.309 359 G CA 1.383 46.525 45.100 0.070 0.000 1.022 359 G HN 2.657 nan 8.290 nan 0.000 0.501 360 G N -1.955 106.873 108.800 0.048 0.000 2.846 360 G HA2 0.378 4.337 3.960 -0.002 0.000 0.660 360 G HA3 0.378 4.337 3.960 -0.002 0.000 0.660 360 G C 0.184 175.102 174.900 0.030 0.000 1.464 360 G CA 0.049 45.171 45.100 0.037 0.000 0.891 360 G HN 1.968 nan 8.290 nan 0.000 0.552 361 A N 1.220 124.054 122.820 0.022 0.000 2.527 361 A HA 0.569 4.888 4.320 -0.002 0.000 0.313 361 A C 0.290 177.888 177.584 0.022 0.000 1.410 361 A CA -0.061 51.984 52.037 0.013 0.000 1.060 361 A CB 0.044 19.045 19.000 0.003 0.000 1.137 361 A HN 0.590 nan 8.150 nan 0.000 0.542 362 D N 1.092 121.509 120.400 0.028 0.000 2.312 362 D HA 0.394 5.033 4.640 -0.002 0.000 0.248 362 D C -0.400 175.917 176.300 0.029 0.000 1.086 362 D CA -0.055 53.969 54.000 0.040 0.000 0.948 362 D CB 1.917 42.744 40.800 0.045 0.000 1.162 362 D HN 0.170 nan 8.370 nan 0.000 0.446 363 V N 2.370 122.316 119.914 0.054 0.000 2.350 363 V HA 0.282 4.401 4.120 -0.002 0.000 0.285 363 V C 0.005 176.142 176.094 0.072 0.000 1.014 363 V CA -0.643 61.673 62.300 0.027 0.000 0.831 363 V CB 0.968 32.847 31.823 0.093 0.000 1.000 363 V HN 0.260 nan 8.190 nan 0.000 0.433 364 L N 4.426 125.631 121.223 -0.029 0.000 2.307 364 L HA 0.578 4.917 4.340 -0.002 0.000 0.284 364 L C -1.128 175.752 176.870 0.017 0.000 1.023 364 L CA -0.339 54.569 54.840 0.112 0.000 0.810 364 L CB 1.738 43.914 42.059 0.195 0.000 1.231 364 L HN 0.557 nan 8.230 nan 0.000 0.423 365 W N 1.623 123.059 121.300 0.227 0.000 2.411 365 W HA 0.485 5.144 4.660 -0.001 0.000 0.317 365 W C 1.048 177.749 176.519 0.303 0.000 1.030 365 W CA -0.522 56.951 57.345 0.213 0.000 1.239 365 W CB 1.874 31.410 29.460 0.128 0.000 1.304 365 W HN 0.634 nan 8.180 nan 0.000 0.437 366 G N 1.779 110.939 108.800 0.600 0.000 2.430 366 G HA2 0.355 4.314 3.960 -0.002 0.000 0.216 366 G HA3 0.355 4.314 3.960 -0.002 0.000 0.216 366 G C 0.836 175.903 174.900 0.279 0.000 1.146 366 G CA 0.665 46.051 45.100 0.478 0.000 0.793 366 G HN 1.017 nan 8.290 nan 0.000 0.537 367 G N -0.900 108.083 108.800 0.304 0.000 2.725 367 G HA2 0.111 4.070 3.960 -0.002 0.000 0.220 367 G HA3 0.111 4.070 3.960 -0.002 0.000 0.220 367 G C 0.335 175.306 174.900 0.119 0.000 1.357 367 G CA 0.375 45.585 45.100 0.184 0.000 0.866 367 G HN 1.262 nan 8.290 nan 0.000 0.548 368 T N -1.345 113.241 114.554 0.053 0.000 2.698 368 T HA 0.706 5.055 4.350 -0.002 0.000 0.295 368 T C 1.578 176.268 174.700 -0.017 0.000 1.007 368 T CA 1.217 63.319 62.100 0.003 0.000 0.980 368 T CB 1.078 69.931 68.868 -0.026 0.000 1.036 368 T HN 2.905 nan 8.240 nan 0.000 0.526 369 G N 0.061 108.818 108.800 -0.072 0.000 2.698 369 G HA2 0.005 3.964 3.960 -0.002 0.000 0.225 369 G HA3 0.005 3.964 3.960 -0.002 0.000 0.225 369 G C -0.387 174.482 174.900 -0.052 0.000 1.345 369 G CA -0.329 44.729 45.100 -0.071 0.000 0.871 369 G HN 1.230 nan 8.290 nan 0.000 0.540 370 S N 1.704 117.395 115.700 -0.016 0.000 2.520 370 S HA 0.549 5.018 4.470 -0.002 0.000 0.324 370 S C -0.643 173.959 174.600 0.003 0.000 1.069 370 S CA -0.678 57.546 58.200 0.040 0.000 1.121 370 S CB 1.042 64.298 63.200 0.094 0.000 0.971 370 S HN 0.551 nan 8.310 nan 0.000 0.463 371 D N 2.221 122.608 120.400 -0.023 0.000 2.198 371 D HA 0.379 5.019 4.640 -0.002 0.000 0.247 371 D C -0.456 175.682 176.300 -0.270 0.000 1.010 371 D CA -0.256 53.634 54.000 -0.183 0.000 0.880 371 D CB 1.844 42.476 40.800 -0.280 0.000 1.209 371 D HN 0.261 nan 8.370 nan 0.000 0.451 372 T N 1.511 115.860 114.554 -0.342 0.000 2.779 372 T HA 0.380 4.729 4.350 -0.002 0.000 0.280 372 T C -0.336 174.160 174.700 -0.341 0.000 0.987 372 T CA -0.517 61.480 62.100 -0.171 0.000 0.966 372 T CB 0.269 69.141 68.868 0.007 0.000 0.933 372 T HN 0.089 nan 8.240 nan 0.000 0.442 373 F N 2.579 122.687 119.950 0.264 0.000 2.334 373 F HA 0.464 4.991 4.527 -0.001 0.000 0.367 373 F C 0.244 176.168 175.800 0.207 0.000 1.115 373 F CA -1.006 57.119 58.000 0.209 0.000 1.116 373 F CB 0.755 39.957 39.000 0.337 0.000 1.230 373 F HN 0.198 nan 8.300 nan 0.000 0.484 374 V N 4.163 124.151 119.914 0.123 0.000 2.539 374 V HA 0.395 4.514 4.120 -0.002 0.000 0.292 374 V C -0.448 175.504 176.094 -0.237 0.000 1.045 374 V CA -0.847 61.581 62.300 0.212 0.000 0.945 374 V CB 1.304 33.389 31.823 0.438 0.000 0.993 374 V HN 0.445 nan 8.190 nan 0.000 0.464 375 F N 1.572 121.659 119.950 0.229 0.000 2.518 375 F HA 0.627 5.154 4.527 -0.001 0.000 0.323 375 F C 0.983 176.871 175.800 0.148 0.000 1.129 375 F CA -0.510 57.541 58.000 0.086 0.000 0.920 375 F CB 2.240 41.371 39.000 0.218 0.000 1.160 375 F HN 0.565 nan 8.300 nan 0.000 0.440 376 G N 1.516 110.510 108.800 0.322 0.000 3.044 376 G HA2 0.567 4.526 3.960 -0.002 0.000 0.223 376 G HA3 0.567 4.526 3.960 -0.002 0.000 0.223 376 G C -0.099 174.873 174.900 0.120 0.000 1.123 376 G CA 0.373 45.668 45.100 0.326 0.000 0.765 376 G HN 0.800 nan 8.290 nan 0.000 0.546 377 A N -0.989 121.904 122.820 0.121 0.000 2.606 377 A HA 0.594 4.913 4.320 -0.002 0.000 0.293 377 A C 0.778 178.400 177.584 0.063 0.000 1.082 377 A CA -0.280 51.779 52.037 0.036 0.000 0.685 377 A CB 0.841 19.898 19.000 0.095 0.000 1.284 377 A HN 0.172 nan 8.150 nan 0.000 0.408 378 V N 1.414 121.306 119.914 -0.038 0.000 2.343 378 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 378 V C 2.725 178.963 176.094 0.240 0.000 1.051 378 V CA 2.928 65.291 62.300 0.105 0.000 1.036 378 V CB -0.830 30.999 31.823 0.009 0.000 0.654 378 V HN 1.189 nan 8.190 nan 0.000 0.451 379 S N -0.231 115.550 115.700 0.134 0.000 2.465 379 S HA -0.246 4.223 4.470 -0.002 0.000 0.241 379 S C 1.484 176.162 174.600 0.129 0.000 1.000 379 S CA 1.510 59.778 58.200 0.114 0.000 0.964 379 S CB -0.562 62.688 63.200 0.083 0.000 0.763 379 S HN 0.571 nan 8.310 nan 0.000 0.512 380 D N 1.567 122.080 120.400 0.188 0.000 2.104 380 D HA 0.033 4.672 4.640 -0.002 0.000 0.194 380 D C 0.663 177.062 176.300 0.164 0.000 0.994 380 D CA 1.325 55.435 54.000 0.184 0.000 0.830 380 D CB -0.180 40.781 40.800 0.269 0.000 0.959 380 D HN 0.445 nan 8.370 nan 0.000 0.452 381 S N -0.341 115.438 115.700 0.132 0.000 2.524 381 S HA 0.330 4.799 4.470 -0.002 0.000 0.227 381 S C -0.440 173.979 174.600 -0.302 0.000 1.304 381 S CA -0.691 57.419 58.200 -0.150 0.000 1.185 381 S CB 0.251 63.242 63.200 -0.348 0.000 1.104 381 S HN 0.201 nan 8.310 nan 0.000 0.475 382 T N 2.283 116.767 114.554 -0.117 0.000 2.912 382 T HA 0.568 4.917 4.350 -0.002 0.000 0.280 382 T C -2.130 172.513 174.700 -0.094 0.000 0.989 382 T CA -1.861 60.197 62.100 -0.071 0.000 0.995 382 T CB 1.019 69.885 68.868 -0.003 0.000 1.077 382 T HN 0.169 nan 8.240 nan 0.000 0.531 383 P HA 0.053 nan 4.420 nan 0.000 0.217 383 P C 1.514 178.791 177.300 -0.038 0.000 1.150 383 P CA 1.622 64.693 63.100 -0.048 0.000 0.832 383 P CB -0.201 31.487 31.700 -0.020 0.000 0.787 384 K N -0.959 119.426 120.400 -0.026 0.000 2.459 384 K HA 0.474 4.793 4.320 -0.002 0.000 0.193 384 K C 1.217 177.805 176.600 -0.019 0.000 1.030 384 K CA 1.158 57.434 56.287 -0.018 0.000 1.026 384 K CB -0.707 31.788 32.500 -0.008 0.000 0.809 384 K HN 0.245 nan 8.250 nan 0.000 0.504 385 A N 0.162 122.965 122.820 -0.028 0.000 3.422 385 A HA 0.662 4.981 4.320 -0.002 0.000 0.271 385 A C -0.005 177.552 177.584 -0.046 0.000 1.104 385 A CA -0.028 51.995 52.037 -0.024 0.000 0.899 385 A CB -0.132 18.865 19.000 -0.005 0.000 1.309 385 A HN 0.784 nan 8.150 nan 0.000 0.580 386 A N 0.704 123.483 122.820 -0.068 0.000 2.354 386 A HA 0.589 4.908 4.320 -0.002 0.000 0.269 386 A C -0.112 177.426 177.584 -0.077 0.000 1.109 386 A CA -0.238 51.733 52.037 -0.110 0.000 0.800 386 A CB 0.158 19.078 19.000 -0.133 0.000 1.045 386 A HN 0.534 nan 8.150 nan 0.000 0.489 387 D N 0.198 120.557 120.400 -0.068 0.000 2.357 387 D HA 0.392 5.031 4.640 -0.002 0.000 0.242 387 D C -0.335 175.923 176.300 -0.071 0.000 1.153 387 D CA 0.529 54.519 54.000 -0.016 0.000 0.918 387 D CB 0.952 41.816 40.800 0.106 0.000 1.181 387 D HN 0.466 nan 8.370 nan 0.000 0.435 388 I N 1.128 121.646 120.570 -0.085 0.000 2.534 388 I HA 0.338 4.507 4.170 -0.002 0.000 0.288 388 I C -1.221 174.762 176.117 -0.223 0.000 1.077 388 I CA -0.695 60.516 61.300 -0.149 0.000 1.051 388 I CB 0.986 38.904 38.000 -0.137 0.000 1.234 388 I HN 0.219 nan 8.210 nan 0.000 0.425 389 I N 8.602 128.997 120.570 -0.292 0.000 2.291 389 I HA 0.258 4.427 4.170 -0.002 0.000 0.290 389 I C 0.852 176.734 176.117 -0.392 0.000 1.050 389 I CA -0.630 60.422 61.300 -0.414 0.000 1.245 389 I CB 1.052 38.712 38.000 -0.567 0.000 1.405 389 I HN 0.523 nan 8.210 nan 0.000 0.478 390 K N 3.870 123.892 120.400 -0.630 0.000 2.439 390 K HA -0.038 4.281 4.320 -0.002 0.000 0.197 390 K C 0.250 176.521 176.600 -0.548 0.000 1.041 390 K CA 0.619 56.400 56.287 -0.843 0.000 0.970 390 K CB -0.168 31.119 32.500 -2.021 0.000 0.773 390 K HN 0.714 nan 8.250 nan 0.000 0.479 391 D N -1.470 118.783 120.400 -0.245 0.000 2.914 391 D HA -0.016 4.623 4.640 -0.002 0.000 0.349 391 D C -0.500 175.871 176.300 0.117 0.000 1.540 391 D CA -0.680 53.335 54.000 0.025 0.000 0.778 391 D CB -1.183 39.744 40.800 0.212 0.000 1.213 391 D HN -0.141 nan 8.370 nan 0.000 0.451 392 F N 2.065 121.981 119.950 -0.058 0.000 2.602 392 F HA 0.175 4.701 4.527 -0.001 0.000 0.385 392 F C 0.417 176.266 175.800 0.081 0.000 1.063 392 F CA 0.663 58.663 58.000 -0.000 0.000 1.233 392 F CB 0.691 39.629 39.000 -0.103 0.000 1.067 392 F HN -0.041 nan 8.300 nan 0.000 0.564 393 Q N 5.034 124.587 119.800 -0.412 0.000 2.462 393 Q HA 0.188 4.527 4.340 -0.002 0.000 0.247 393 Q C -0.099 175.741 176.000 -0.267 0.000 1.044 393 Q CA -0.652 55.070 55.803 -0.134 0.000 0.803 393 Q CB 1.441 30.241 28.738 0.104 0.000 1.190 393 Q HN 0.694 nan 8.270 nan 0.000 0.507 394 S N 1.126 116.761 115.700 -0.108 0.000 2.558 394 S HA 0.198 4.667 4.470 -0.002 0.000 0.291 394 S C 1.358 175.883 174.600 -0.124 0.000 1.306 394 S CA 1.498 59.688 58.200 -0.017 0.000 1.056 394 S CB 0.188 63.418 63.200 0.050 0.000 0.836 394 S HN 0.985 nan 8.310 nan 0.000 0.504 395 G N 3.201 111.966 108.800 -0.059 0.000 2.234 395 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.260 395 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.260 395 G C 0.424 174.915 174.900 -0.682 0.000 0.987 395 G CA 0.727 45.602 45.100 -0.375 0.000 0.625 395 G HN 0.677 nan 8.290 nan 0.000 0.532 396 F N 0.787 120.716 119.950 -0.034 0.000 2.531 396 F HA 0.346 4.872 4.527 -0.002 0.000 0.273 396 F C 1.235 176.994 175.800 -0.068 0.000 0.960 396 F CA -0.012 57.957 58.000 -0.051 0.000 1.207 396 F CB -0.120 38.842 39.000 -0.065 0.000 1.012 396 F HN -0.046 nan 8.300 nan 0.000 0.738 397 D N 1.087 121.472 120.400 -0.025 0.000 2.383 397 D HA 0.526 5.165 4.640 -0.002 0.000 0.248 397 D C 0.149 176.519 176.300 0.117 0.000 1.170 397 D CA 0.168 54.136 54.000 -0.052 0.000 0.977 397 D CB 0.771 41.380 40.800 -0.318 0.000 1.120 397 D HN 0.130 nan 8.370 nan 0.000 0.481 398 K N 0.228 120.853 120.400 0.374 0.000 2.498 398 K HA 0.581 4.900 4.320 -0.002 0.000 0.254 398 K C -0.770 176.231 176.600 0.668 0.000 0.933 398 K CA -0.678 55.895 56.287 0.476 0.000 0.806 398 K CB 0.961 33.637 32.500 0.294 0.000 1.301 398 K HN 0.462 nan 8.250 nan 0.000 0.432 399 I N 2.558 123.474 120.570 0.577 0.000 2.330 399 I HA 0.242 4.411 4.170 -0.002 0.000 0.289 399 I C -0.697 175.681 176.117 0.434 0.000 1.001 399 I CA -0.679 60.949 61.300 0.546 0.000 1.193 399 I CB 1.720 39.898 38.000 0.297 0.000 1.345 399 I HN 0.723 nan 8.210 nan 0.000 0.461 400 D N 7.911 128.610 120.400 0.498 0.000 2.392 400 D HA 0.309 4.948 4.640 -0.002 0.000 0.228 400 D C 0.119 176.650 176.300 0.386 0.000 1.074 400 D CA -0.263 53.965 54.000 0.380 0.000 0.838 400 D CB 1.499 42.504 40.800 0.342 0.000 1.067 400 D HN 0.455 nan 8.370 nan 0.000 0.511 401 L N 3.104 124.466 121.223 0.232 0.000 2.857 401 L HA 0.074 4.413 4.340 -0.002 0.000 0.249 401 L C 2.252 179.142 176.870 0.034 0.000 1.172 401 L CA -0.058 54.850 54.840 0.115 0.000 0.980 401 L CB 0.191 42.269 42.059 0.032 0.000 1.299 401 L HN 0.395 nan 8.230 nan 0.000 0.535 402 T N -2.201 112.394 114.554 0.069 0.000 2.849 402 T HA -0.211 4.138 4.350 -0.002 0.000 0.270 402 T C 1.916 176.542 174.700 -0.124 0.000 1.066 402 T CA 1.282 63.389 62.100 0.011 0.000 1.130 402 T CB -0.091 68.819 68.868 0.071 0.000 0.864 402 T HN 0.332 nan 8.240 nan 0.000 0.481 403 A N 0.995 123.647 122.820 -0.279 0.000 2.015 403 A HA 0.228 4.547 4.320 -0.002 0.000 0.219 403 A C 2.308 179.674 177.584 -0.364 0.000 1.163 403 A CA 1.043 52.714 52.037 -0.609 0.000 0.646 403 A CB -0.578 17.695 19.000 -1.212 0.000 0.806 403 A HN 0.650 nan 8.150 nan 0.000 0.448 404 I N -0.663 119.735 120.570 -0.287 0.000 2.429 404 I HA -0.108 4.061 4.170 -0.002 0.000 0.247 404 I C 2.654 178.622 176.117 -0.248 0.000 1.099 404 I CA 1.596 62.678 61.300 -0.363 0.000 1.422 404 I CB -0.509 37.092 38.000 -0.666 0.000 1.112 404 I HN 0.436 nan 8.210 nan 0.000 0.430 405 T N -2.247 112.238 114.554 -0.113 0.000 3.067 405 T HA 0.019 4.368 4.350 -0.002 0.000 0.261 405 T C 0.974 175.664 174.700 -0.017 0.000 1.110 405 T CA 0.082 62.185 62.100 0.006 0.000 1.113 405 T CB -0.197 68.717 68.868 0.076 0.000 0.917 405 T HN 0.231 nan 8.240 nan 0.000 0.499 406 K N 1.059 121.429 120.400 -0.050 0.000 3.071 406 K HA -0.126 4.193 4.320 -0.002 0.000 0.265 406 K C -0.173 176.427 176.600 0.001 0.000 1.060 406 K CA 0.437 56.704 56.287 -0.033 0.000 0.767 406 K CB -1.413 31.067 32.500 -0.033 0.000 1.241 406 K HN 0.313 nan 8.250 nan 0.000 0.486 407 L N -3.240 117.992 121.223 0.015 0.000 4.696 407 L HA -0.229 4.110 4.340 -0.002 0.000 0.425 407 L C 1.728 178.615 176.870 0.029 0.000 1.115 407 L CA 1.786 56.646 54.840 0.033 0.000 0.996 407 L CB -2.396 39.686 42.059 0.038 0.000 2.077 407 L HN 0.636 nan 8.230 nan 0.000 0.792 408 G N -0.588 108.225 108.800 0.022 0.000 2.509 408 G HA2 0.326 4.285 3.960 -0.002 0.000 0.218 408 G HA3 0.326 4.285 3.960 -0.002 0.000 0.218 408 G C 1.079 175.986 174.900 0.011 0.000 1.124 408 G CA 1.090 46.201 45.100 0.018 0.000 0.776 408 G HN 1.350 nan 8.290 nan 0.000 0.547 409 G N -1.493 107.315 108.800 0.014 0.000 2.712 409 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.683 409 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.683 409 G C -0.726 174.127 174.900 -0.078 0.000 1.320 409 G CA -0.432 44.664 45.100 -0.006 0.000 0.847 409 G HN 0.618 nan 8.290 nan 0.000 0.553 410 L N -0.185 120.932 121.223 -0.177 0.000 2.333 410 L HA 0.645 4.984 4.340 -0.002 0.000 0.263 410 L C -0.114 176.487 176.870 -0.448 0.000 1.014 410 L CA -1.199 53.402 54.840 -0.399 0.000 0.820 410 L CB 2.407 44.042 42.059 -0.707 0.000 1.352 410 L HN 0.631 nan 8.230 nan 0.000 0.421 411 N N 0.851 119.289 118.700 -0.437 0.000 2.558 411 N HA 0.366 5.105 4.740 -0.002 0.000 0.242 411 N C -1.390 173.921 175.510 -0.332 0.000 0.979 411 N CA -0.307 52.577 53.050 -0.277 0.000 0.931 411 N CB 0.325 38.724 38.487 -0.148 0.000 1.122 411 N HN 0.258 nan 8.380 nan 0.000 0.508 412 F N 3.254 123.168 119.950 -0.060 0.000 2.471 412 F HA 0.240 4.765 4.527 -0.002 0.000 0.365 412 F C 0.927 176.672 175.800 -0.092 0.000 1.095 412 F CA -0.356 57.594 58.000 -0.083 0.000 1.174 412 F CB 0.420 39.374 39.000 -0.076 0.000 1.105 412 F HN 0.131 nan 8.300 nan 0.000 0.535 413 V N -0.485 119.437 119.914 0.014 0.000 3.155 413 V HA 0.524 4.643 4.120 -0.002 0.000 0.313 413 V C -0.105 175.929 176.094 -0.101 0.000 1.162 413 V CA -0.826 61.445 62.300 -0.049 0.000 1.048 413 V CB 2.066 33.837 31.823 -0.087 0.000 1.092 413 V HN 0.470 nan 8.190 nan 0.000 0.447 414 D N 0.682 121.020 120.400 -0.103 0.000 2.346 414 D HA 0.494 5.133 4.640 -0.002 0.000 0.206 414 D C 0.536 176.732 176.300 -0.173 0.000 1.001 414 D CA 1.486 55.417 54.000 -0.116 0.000 0.871 414 D CB 1.165 41.925 40.800 -0.067 0.000 0.943 414 D HN 0.987 nan 8.370 nan 0.000 0.518 415 A N 0.014 122.716 122.820 -0.195 0.000 2.547 415 A HA 0.491 4.810 4.320 -0.002 0.000 0.297 415 A C -1.047 176.421 177.584 -0.194 0.000 1.056 415 A CA -0.723 51.189 52.037 -0.209 0.000 0.688 415 A CB 0.586 19.542 19.000 -0.073 0.000 1.282 415 A HN -0.057 nan 8.150 nan 0.000 0.400 416 F N 1.384 121.331 119.950 -0.004 0.000 2.572 416 F HA 0.202 4.728 4.527 -0.002 0.000 0.370 416 F C 2.043 177.852 175.800 0.014 0.000 1.103 416 F CA 1.335 59.331 58.000 -0.006 0.000 1.286 416 F CB 1.130 40.121 39.000 -0.016 0.000 1.105 416 F HN 0.697 nan 8.300 nan 0.000 0.583 417 T N -1.185 113.515 114.554 0.243 0.000 3.069 417 T HA 0.359 4.708 4.350 -0.002 0.000 0.252 417 T C 1.401 176.212 174.700 0.186 0.000 1.053 417 T CA 0.258 62.482 62.100 0.206 0.000 0.964 417 T CB 0.384 69.393 68.868 0.236 0.000 1.005 417 T HN 1.062 nan 8.240 nan 0.000 0.532 418 G N 1.076 109.950 108.800 0.124 0.000 2.194 418 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.236 418 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.236 418 G C -0.063 174.754 174.900 -0.137 0.000 0.987 418 G CA -0.181 44.899 45.100 -0.033 0.000 0.635 418 G HN 0.691 nan 8.290 nan 0.000 0.520 419 H N 1.108 120.186 119.070 0.013 0.000 2.580 419 H HA 0.570 5.125 4.556 -0.002 0.000 0.322 419 H C 0.883 176.196 175.328 -0.024 0.000 1.082 419 H CA 0.221 56.266 56.048 -0.005 0.000 1.383 419 H CB 1.494 31.254 29.762 -0.003 0.000 1.450 419 H HN 0.535 nan 8.280 nan 0.000 0.505 420 A N 1.898 124.744 122.820 0.044 0.000 2.511 420 A HA 0.383 4.702 4.320 -0.002 0.000 0.242 420 A C 1.404 178.981 177.584 -0.013 0.000 1.069 420 A CA 0.656 52.694 52.037 0.001 0.000 0.763 420 A CB -0.288 18.720 19.000 0.014 0.000 1.001 420 A HN 1.012 nan 8.150 nan 0.000 0.498 421 G N 1.733 110.468 108.800 -0.108 0.000 2.194 421 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.236 421 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.236 421 G C -0.063 174.705 174.900 -0.221 0.000 0.987 421 G CA 0.255 45.244 45.100 -0.185 0.000 0.635 421 G HN 0.827 nan 8.290 nan 0.000 0.520 422 D N 1.369 121.713 120.400 -0.093 0.000 2.424 422 D HA 0.619 5.258 4.640 -0.002 0.000 0.244 422 D C 0.538 176.835 176.300 -0.005 0.000 1.134 422 D CA 1.371 55.363 54.000 -0.012 0.000 0.881 422 D CB 1.350 42.285 40.800 0.226 0.000 1.191 422 D HN 0.913 nan 8.370 nan 0.000 0.445 423 A N 2.490 125.208 122.820 -0.170 0.000 2.498 423 A HA 0.742 5.061 4.320 -0.002 0.000 0.298 423 A C -0.903 176.613 177.584 -0.114 0.000 1.075 423 A CA -0.664 51.283 52.037 -0.149 0.000 0.714 423 A CB 1.179 19.925 19.000 -0.424 0.000 1.299 423 A HN 0.498 nan 8.150 nan 0.000 0.407 424 I N 1.641 122.160 120.570 -0.086 0.000 2.447 424 I HA 0.382 4.551 4.170 -0.002 0.000 0.287 424 I C -0.936 175.177 176.117 -0.005 0.000 1.023 424 I CA -0.848 60.382 61.300 -0.117 0.000 1.083 424 I CB 2.071 39.847 38.000 -0.373 0.000 1.245 424 I HN 0.307 nan 8.210 nan 0.000 0.434 425 V N 5.257 125.173 119.914 0.004 0.000 2.370 425 V HA 0.477 4.596 4.120 -0.002 0.000 0.279 425 V C 0.057 176.087 176.094 -0.106 0.000 1.029 425 V CA -0.145 62.113 62.300 -0.071 0.000 0.870 425 V CB 1.471 33.193 31.823 -0.169 0.000 0.984 425 V HN 0.789 nan 8.190 nan 0.000 0.451 426 S N 3.673 119.302 115.700 -0.119 0.000 2.599 426 S HA 0.821 5.290 4.470 -0.002 0.000 0.294 426 S C -1.490 172.986 174.600 -0.206 0.000 1.094 426 S CA -0.581 57.531 58.200 -0.148 0.000 0.931 426 S CB 2.151 65.274 63.200 -0.128 0.000 1.093 426 S HN 0.638 nan 8.310 nan 0.000 0.488 427 Y N 1.448 121.465 120.300 -0.471 0.000 2.534 427 Y HA 0.467 5.016 4.550 -0.001 0.000 0.345 427 Y C -1.487 174.082 175.900 -0.553 0.000 1.031 427 Y CA -0.944 56.857 58.100 -0.499 0.000 1.022 427 Y CB 1.354 39.671 38.460 -0.239 0.000 1.292 427 Y HN 0.738 nan 8.280 nan 0.000 0.459 428 H N 3.867 122.586 119.070 -0.585 0.000 2.860 428 H HA 0.428 4.984 4.556 -0.001 0.000 0.312 428 H C 0.347 175.211 175.328 -0.773 0.000 0.995 428 H CA -0.212 55.545 56.048 -0.485 0.000 1.311 428 H CB 0.792 30.396 29.762 -0.263 0.000 1.478 428 H HN 0.944 nan 8.280 nan 0.000 0.508 432 N N 1.115 119.755 118.700 -0.101 0.000 2.708 432 N HA -0.246 4.493 4.740 -0.002 0.000 0.251 432 N C -0.025 175.533 175.510 0.081 0.000 1.017 432 N CA 0.529 53.582 53.050 0.005 0.000 0.742 432 N CB -1.054 37.496 38.487 0.105 0.000 0.943 432 N HN 0.986 nan 8.380 nan 0.000 0.539 433 A N 0.228 123.031 122.820 -0.029 0.000 2.303 433 A HA 0.730 5.049 4.320 -0.002 0.000 0.320 433 A C 0.563 178.173 177.584 0.043 0.000 1.192 433 A CA 0.200 52.270 52.037 0.055 0.000 0.821 433 A CB 1.636 20.688 19.000 0.086 0.000 1.188 433 A HN 0.367 nan 8.150 nan 0.000 0.492 434 G N 0.402 109.244 108.800 0.069 0.000 2.597 434 G HA2 0.731 4.690 3.960 -0.002 0.000 0.317 434 G HA3 0.731 4.690 3.960 -0.002 0.000 0.317 434 G C -0.319 174.518 174.900 -0.106 0.000 1.230 434 G CA 0.018 45.113 45.100 -0.008 0.000 0.996 434 G HN 1.842 nan 8.290 nan 0.000 0.490 435 S N -1.555 114.060 115.700 -0.142 0.000 2.552 435 S HA 0.582 5.051 4.470 -0.002 0.000 0.272 435 S C -1.816 172.714 174.600 -0.117 0.000 1.150 435 S CA -0.728 57.398 58.200 -0.122 0.000 0.849 435 S CB 1.737 64.910 63.200 -0.045 0.000 1.113 435 S HN 1.375 nan 8.310 nan 0.000 0.458 436 L N 1.732 122.895 121.223 -0.100 0.000 2.372 436 L HA 0.627 4.966 4.340 -0.002 0.000 0.274 436 L C -0.919 175.977 176.870 0.044 0.000 0.988 436 L CA -0.035 54.792 54.840 -0.021 0.000 0.833 436 L CB 1.529 43.580 42.059 -0.013 0.000 1.236 436 L HN 0.896 nan 8.230 nan 0.000 0.410 437 Q N 3.743 123.607 119.800 0.107 0.000 2.306 437 Q HA 0.848 5.187 4.340 -0.002 0.000 0.265 437 Q C -1.363 174.824 176.000 0.312 0.000 1.022 437 Q CA -1.014 54.921 55.803 0.219 0.000 0.853 437 Q CB 3.103 32.023 28.738 0.303 0.000 1.327 437 Q HN 0.531 nan 8.270 nan 0.000 0.449 438 V N 0.659 120.739 119.914 0.277 0.000 2.971 438 V HA 0.277 4.396 4.120 -0.002 0.000 0.309 438 V C -1.331 174.632 176.094 -0.219 0.000 1.130 438 V CA -0.787 61.508 62.300 -0.009 0.000 0.964 438 V CB 2.326 33.840 31.823 -0.515 0.000 1.029 438 V HN 0.770 nan 8.190 nan 0.000 0.427 439 D N 1.489 121.656 120.400 -0.389 0.000 2.460 439 D HA 0.381 5.020 4.640 -0.002 0.000 0.268 439 D C 0.289 176.413 176.300 -0.294 0.000 1.153 439 D CA -0.355 53.370 54.000 -0.460 0.000 0.929 439 D CB 0.583 40.968 40.800 -0.692 0.000 1.015 439 D HN 0.272 nan 8.370 nan 0.000 0.502 440 F N 1.092 120.974 119.950 -0.112 0.000 2.206 440 F HA -0.098 4.428 4.527 -0.001 0.000 0.298 440 F C 2.683 178.434 175.800 -0.081 0.000 1.090 440 F CA 1.196 59.138 58.000 -0.097 0.000 1.323 440 F CB -0.190 38.748 39.000 -0.104 0.000 1.028 440 F HN 0.370 nan 8.300 nan 0.000 0.492 441 S N -0.698 115.063 115.700 0.100 0.000 2.489 441 S HA 0.215 4.684 4.470 -0.002 0.000 0.228 441 S C 1.702 176.291 174.600 -0.018 0.000 0.995 441 S CA 0.490 58.711 58.200 0.034 0.000 0.934 441 S CB -0.419 62.790 63.200 0.015 0.000 0.771 441 S HN 0.582 nan 8.310 nan 0.000 0.522 442 G N -0.100 108.665 108.800 -0.058 0.000 2.212 442 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.255 442 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.255 442 G C 0.495 175.338 174.900 -0.095 0.000 1.062 442 G CA 0.613 45.666 45.100 -0.078 0.000 0.815 442 G HN 1.129 nan 8.290 nan 0.000 0.497 443 Q N -0.714 119.017 119.800 -0.114 0.000 2.319 443 Q HA 0.594 4.933 4.340 -0.002 0.000 0.202 443 Q C 2.645 178.580 176.000 -0.107 0.000 0.896 443 Q CA 1.576 57.319 55.803 -0.100 0.000 0.942 443 Q CB 0.028 28.713 28.738 -0.088 0.000 1.083 443 Q HN 2.544 nan 8.270 nan 0.000 0.510 444 G N -1.564 107.154 108.800 -0.137 0.000 2.175 444 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.244 444 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.244 444 G C 0.321 175.136 174.900 -0.141 0.000 0.982 444 G CA 0.553 45.606 45.100 -0.078 0.000 0.641 444 G HN 1.393 nan 8.290 nan 0.000 0.527 445 V N -0.289 119.420 119.914 -0.341 0.000 3.159 445 V HA 0.868 4.987 4.120 -0.002 0.000 0.308 445 V C 0.243 175.909 176.094 -0.713 0.000 1.190 445 V CA -0.045 62.015 62.300 -0.400 0.000 1.037 445 V CB 2.006 33.738 31.823 -0.151 0.000 1.060 445 V HN 1.638 nan 8.190 nan 0.000 0.437 446 A N 2.161 124.641 122.820 -0.567 0.000 2.454 446 A HA 0.481 4.800 4.320 -0.002 0.000 0.260 446 A C 0.304 177.795 177.584 -0.156 0.000 1.106 446 A CA 0.506 52.312 52.037 -0.386 0.000 0.780 446 A CB -0.010 19.001 19.000 0.017 0.000 1.044 446 A HN 1.008 nan 8.150 nan 0.000 0.498 447 D N 0.657 121.015 120.400 -0.070 0.000 2.469 447 D HA 0.184 4.823 4.640 -0.002 0.000 0.213 447 D C -0.390 176.030 176.300 0.199 0.000 1.135 447 D CA -0.022 54.008 54.000 0.050 0.000 0.834 447 D CB 0.045 40.880 40.800 0.059 0.000 1.009 447 D HN 0.279 nan 8.370 nan 0.000 0.507 448 F N 0.797 120.770 119.950 0.038 0.000 2.561 448 F HA 0.589 5.115 4.527 -0.002 0.000 0.313 448 F C -2.106 173.701 175.800 0.012 0.000 1.126 448 F CA -1.321 56.724 58.000 0.075 0.000 0.918 448 F CB 1.939 41.085 39.000 0.243 0.000 1.199 448 F HN -0.144 nan 8.300 nan 0.000 0.444 449 L N 6.835 127.726 121.223 -0.553 0.000 2.455 449 L HA 0.848 5.187 4.340 -0.002 0.000 0.264 449 L C -1.967 174.553 176.870 -0.583 0.000 0.968 449 L CA -0.576 54.029 54.840 -0.391 0.000 0.827 449 L CB 2.201 44.155 42.059 -0.175 0.000 1.317 449 L HN 0.410 nan 8.230 nan 0.000 0.407 450 V N 2.889 122.549 119.914 -0.424 0.000 2.623 450 V HA 0.684 4.803 4.120 -0.002 0.000 0.304 450 V C -0.101 175.854 176.094 -0.232 0.000 1.054 450 V CA -0.131 61.950 62.300 -0.364 0.000 0.882 450 V CB 2.177 33.747 31.823 -0.421 0.000 1.002 450 V HN 0.908 nan 8.190 nan 0.000 0.424 451 T N 0.712 115.154 114.554 -0.187 0.000 2.945 451 T HA 0.895 5.244 4.350 -0.002 0.000 0.286 451 T C -0.141 174.446 174.700 -0.188 0.000 1.025 451 T CA -0.356 61.654 62.100 -0.150 0.000 1.039 451 T CB 2.029 70.840 68.868 -0.095 0.000 1.068 451 T HN 0.926 nan 8.240 nan 0.000 0.497 452 T N -1.753 112.702 114.554 -0.165 0.000 2.883 452 T HA 0.619 4.968 4.350 -0.002 0.000 0.301 452 T C -1.103 173.553 174.700 -0.074 0.000 1.158 452 T CA -0.837 61.159 62.100 -0.173 0.000 1.007 452 T CB 1.379 70.093 68.868 -0.256 0.000 1.186 452 T HN 0.610 nan 8.240 nan 0.000 0.499 453 V N 1.685 121.563 119.914 -0.060 0.000 2.347 453 V HA 0.794 4.913 4.120 -0.002 0.000 0.280 453 V C 0.775 176.915 176.094 0.076 0.000 1.021 453 V CA 0.638 62.936 62.300 -0.003 0.000 0.847 453 V CB 0.209 31.993 31.823 -0.065 0.000 0.990 453 V HN 1.631 nan 8.190 nan 0.000 0.444 454 G N 4.220 113.111 108.800 0.151 0.000 2.770 454 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.686 454 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.686 454 G C -0.859 174.125 174.900 0.140 0.000 1.180 454 G CA -0.685 44.520 45.100 0.174 0.000 0.767 454 G HN 0.812 nan 8.290 nan 0.000 0.646 455 Q N -0.516 119.247 119.800 -0.062 0.000 2.364 455 Q HA 0.529 4.868 4.340 -0.002 0.000 0.267 455 Q C 0.141 176.088 176.000 -0.089 0.000 0.999 455 Q CA -0.286 55.288 55.803 -0.382 0.000 0.886 455 Q CB 1.492 29.671 28.738 -0.932 0.000 1.243 455 Q HN 1.474 nan 8.270 nan 0.000 0.415 456 V N 3.044 122.838 119.914 -0.201 0.000 2.555 456 V HA 0.874 4.993 4.120 -0.002 0.000 0.302 456 V C -1.111 174.803 176.094 -0.300 0.000 1.038 456 V CA -0.138 62.055 62.300 -0.179 0.000 0.887 456 V CB 1.401 32.927 31.823 -0.494 0.000 0.991 456 V HN 0.917 nan 8.190 nan 0.000 0.434 457 A N 3.646 126.232 122.820 -0.390 0.000 2.350 457 A HA 0.652 4.971 4.320 -0.002 0.000 0.318 457 A C 1.152 178.327 177.584 -0.681 0.000 1.132 457 A CA 0.125 51.740 52.037 -0.705 0.000 0.811 457 A CB 1.551 19.709 19.000 -1.404 0.000 1.313 457 A HN 1.441 nan 8.150 nan 0.000 0.454 458 T N -1.570 112.523 114.554 -0.768 0.000 2.803 458 T HA -0.250 4.099 4.350 -0.002 0.000 0.269 458 T C 1.336 175.750 174.700 -0.476 0.000 1.052 458 T CA 2.296 63.822 62.100 -0.957 0.000 1.136 458 T CB -0.812 67.312 68.868 -1.240 0.000 0.864 458 T HN 0.974 nan 8.240 nan 0.000 0.467 459 Y N 1.092 121.262 120.300 -0.217 0.000 2.578 459 Y HA 0.340 4.889 4.550 -0.001 0.000 0.297 459 Y C 1.122 177.015 175.900 -0.011 0.000 1.176 459 Y CA -0.591 57.455 58.100 -0.091 0.000 1.315 459 Y CB -0.744 37.664 38.460 -0.087 0.000 1.031 459 Y HN 0.157 nan 8.280 nan 0.000 0.524 460 D N 0.855 121.294 120.400 0.064 0.000 2.339 460 D HA 0.184 4.823 4.640 -0.002 0.000 0.217 460 D C 0.109 176.561 176.300 0.253 0.000 1.050 460 D CA 0.340 54.482 54.000 0.238 0.000 0.856 460 D CB 0.491 41.497 40.800 0.342 0.000 0.922 460 D HN 0.384 nan 8.370 nan 0.000 0.518 461 I N 1.151 121.822 120.570 0.168 0.000 2.377 461 I HA 0.165 4.334 4.170 -0.002 0.000 0.293 461 I C -0.260 175.995 176.117 0.230 0.000 0.987 461 I CA -0.778 60.655 61.300 0.222 0.000 1.185 461 I CB 2.379 40.541 38.000 0.269 0.000 1.341 461 I HN -0.400 nan 8.210 nan 0.000 0.455 462 V N 6.175 126.225 119.914 0.227 0.000 2.328 462 V HA 0.802 4.921 4.120 -0.002 0.000 0.278 462 V C 0.217 176.414 176.094 0.171 0.000 1.021 462 V CA -0.152 62.264 62.300 0.192 0.000 0.838 462 V CB 0.788 32.726 31.823 0.191 0.000 0.999 462 V HN 0.913 nan 8.190 nan 0.000 0.447 463 A N 0.000 122.906 122.820 0.144 0.000 2.254 463 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 463 A CA 0.000 52.099 52.037 0.103 0.000 0.836 463 A CB 0.000 19.049 19.000 0.082 0.000 0.831 463 A HN 0.000 nan 8.150 nan 0.000 0.486