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 3kgl_1_C DATA FIRST_RESID 1 DATA SEQUENCE QQFPNEcQLD QLNALEPSHV LKAEAGRIEV WDHHAPQLRc SGVSFVRYII DATA SEQUENCE ESKGLYLPSF FSTAKLSFVA KGEGLMGRVV PGcAETXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXR DMHQKVEHIR DATA SEQUENCE TGDTIATHPG VAQWFYNDGN QPLVIVSVLD LASHQNQLDR NPRPFYLAGN DATA SEQUENCE NPQGQVWIEG REQQPQKNIL NGFTPEVLAK AFKIDVRTAQ QLQNQQDNRG DATA SEQUENCE NIIRVQGPFS VIRPXXXXXX XXXXXXXXXE TIcSARCTDN LDDPSNADVY DATA SEQUENCE KPQLGYISTL NSYDLPILRF LRLSALRGSI RQNAMVLPQW NANANAVLYV DATA SEQUENCE TDGEAHVQVV NDNGDRVFDG QVSQGQLLSI PQGFSVVKRA TSEQFRWIEF DATA SEQUENCE KTNANAQINT LAGRTSVLRG LPLEVISNGY QISLEEARRV KFNTIETTLT DATA SEQUENCE HSSGP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.043 176.000 0.072 0.000 1.003 1 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 1 Q CB 0.000 28.769 28.738 0.051 0.000 1.108 2 Q N -0.502 119.345 119.800 0.078 0.000 2.495 2 Q HA 0.541 4.880 4.340 -0.001 0.000 0.287 2 Q C -1.086 175.004 176.000 0.150 0.000 1.078 2 Q CA -1.159 54.716 55.803 0.120 0.000 0.793 2 Q CB 1.917 30.724 28.738 0.115 0.000 1.459 2 Q HN 0.078 nan 8.270 nan 0.000 0.422 3 F N 2.868 122.842 119.950 0.041 0.000 2.484 3 F HA -0.127 4.399 4.527 -0.001 0.000 0.387 3 F C -1.489 174.331 175.800 0.032 0.000 0.994 3 F CA -0.070 57.953 58.000 0.038 0.000 1.223 3 F CB 0.600 39.626 39.000 0.043 0.000 0.917 3 F HN 0.426 nan 8.300 nan 0.000 0.572 4 P HA 0.102 nan 4.420 nan 0.000 0.254 4 P C -0.686 176.394 177.300 -0.366 0.000 1.494 4 P CA 0.460 62.912 63.100 -1.080 0.000 0.961 4 P CB 0.022 31.080 31.700 -1.069 0.000 1.493 5 N N 0.742 119.353 118.700 -0.149 0.000 2.453 5 N HA 0.031 4.770 4.740 -0.001 0.000 0.270 5 N C 0.554 176.079 175.510 0.026 0.000 1.195 5 N CA -0.071 52.950 53.050 -0.048 0.000 0.902 5 N CB 0.318 38.788 38.487 -0.030 0.000 1.186 5 N HN 0.342 nan 8.380 nan 0.000 0.510 6 E N -0.507 119.732 120.200 0.065 0.000 2.331 6 E HA -0.135 4.215 4.350 -0.001 0.000 0.199 6 E C 0.721 177.374 176.600 0.088 0.000 1.008 6 E CA 0.805 57.279 56.400 0.124 0.000 0.843 6 E CB -0.065 29.761 29.700 0.210 0.000 0.761 6 E HN 0.327 nan 8.360 nan 0.000 0.507 7 c N 0.456 119.099 118.600 0.072 0.000 3.255 7 c HA 0.166 4.735 4.570 -0.001 0.000 0.282 7 c C 0.804 174.966 174.090 0.121 0.000 1.441 7 c CA -0.689 55.685 56.329 0.075 0.000 1.785 7 c CB -0.616 41.928 42.510 0.056 0.000 2.583 7 c HN 0.325 nan 8.230 nan 0.000 0.615 8 Q N 1.781 121.637 119.800 0.094 0.000 3.223 8 Q HA 0.204 4.544 4.340 -0.001 0.000 0.299 8 Q C -0.182 175.883 176.000 0.109 0.000 1.385 8 Q CA 0.342 56.203 55.803 0.096 0.000 0.942 8 Q CB -0.451 28.320 28.738 0.055 0.000 1.748 8 Q HN 0.328 nan 8.270 nan 0.000 0.523 9 L N 1.544 122.865 121.223 0.163 0.000 2.380 9 L HA 0.138 4.477 4.340 -0.001 0.000 0.273 9 L C 0.487 177.450 176.870 0.155 0.000 1.138 9 L CA 0.619 55.555 54.840 0.160 0.000 0.832 9 L CB 1.020 43.197 42.059 0.195 0.000 1.124 9 L HN 0.413 nan 8.230 nan 0.000 0.454 10 D N 0.730 121.195 120.400 0.109 0.000 2.469 10 D HA 0.134 4.773 4.640 -0.001 0.000 0.213 10 D C 0.388 176.739 176.300 0.085 0.000 1.135 10 D CA 0.359 54.406 54.000 0.080 0.000 0.834 10 D CB 1.052 41.881 40.800 0.048 0.000 1.009 10 D HN 0.384 nan 8.370 nan 0.000 0.507 11 Q N 0.284 120.150 119.800 0.111 0.000 2.391 11 Q HA 0.476 4.815 4.340 -0.001 0.000 0.279 11 Q C -1.189 174.906 176.000 0.158 0.000 1.028 11 Q CA -0.467 55.409 55.803 0.121 0.000 0.836 11 Q CB 3.063 31.854 28.738 0.089 0.000 1.414 11 Q HN 0.045 nan 8.270 nan 0.000 0.397 12 L N 1.159 122.515 121.223 0.222 0.000 2.301 12 L HA 0.655 4.994 4.340 -0.001 0.000 0.264 12 L C -0.203 176.852 176.870 0.309 0.000 1.016 12 L CA -0.804 54.165 54.840 0.214 0.000 0.821 12 L CB 2.062 44.224 42.059 0.171 0.000 1.346 12 L HN 0.518 nan 8.230 nan 0.000 0.429 13 N N -0.066 118.758 118.700 0.207 0.000 2.357 13 N HA 0.547 5.286 4.740 -0.001 0.000 0.284 13 N C -1.140 174.459 175.510 0.148 0.000 1.236 13 N CA -0.745 52.465 53.050 0.267 0.000 0.774 13 N CB 2.324 40.918 38.487 0.178 0.000 1.534 13 N HN 0.618 nan 8.380 nan 0.000 0.478 14 A N 1.448 124.390 122.820 0.203 0.000 2.451 14 A HA 0.335 4.654 4.320 -0.001 0.000 0.266 14 A C -0.039 177.630 177.584 0.140 0.000 1.119 14 A CA 0.027 52.123 52.037 0.097 0.000 0.786 14 A CB -0.271 18.810 19.000 0.135 0.000 1.061 14 A HN 0.513 nan 8.150 nan 0.000 0.503 15 L N 3.220 124.549 121.223 0.175 0.000 2.295 15 L HA 0.389 4.728 4.340 -0.001 0.000 0.285 15 L C 0.378 177.545 176.870 0.495 0.000 1.035 15 L CA -0.323 54.694 54.840 0.295 0.000 0.806 15 L CB 1.373 43.641 42.059 0.347 0.000 1.214 15 L HN 0.785 nan 8.230 nan 0.000 0.426 16 E N 3.423 123.745 120.200 0.203 0.000 2.259 16 E HA 0.466 4.815 4.350 -0.001 0.000 0.257 16 E C -2.441 173.700 176.600 -0.766 0.000 0.998 16 E CA -1.984 54.371 56.400 -0.075 0.000 0.866 16 E CB 1.250 30.918 29.700 -0.054 0.000 1.220 16 E HN 0.300 nan 8.360 nan 0.000 0.415 17 P HA 0.105 nan 4.420 nan 0.000 0.274 17 P C -0.148 176.858 177.300 -0.489 0.000 1.237 17 P CA 0.006 62.396 63.100 -1.183 0.000 0.793 17 P CB 0.644 31.745 31.700 -0.999 0.000 0.977 18 S N -0.937 114.584 115.700 -0.297 0.000 2.539 18 S HA 0.130 4.599 4.470 -0.001 0.000 0.221 18 S C -0.103 174.190 174.600 -0.512 0.000 0.987 18 S CA 0.112 58.129 58.200 -0.304 0.000 0.929 18 S CB -0.287 62.786 63.200 -0.213 0.000 0.832 18 S HN 0.479 nan 8.310 nan 0.000 0.492 19 H N -0.008 119.049 119.070 -0.021 0.000 3.042 19 H HA 0.336 4.891 4.556 -0.001 0.000 0.345 19 H C -1.484 173.853 175.328 0.015 0.000 1.052 19 H CA -0.356 55.720 56.048 0.046 0.000 1.311 19 H CB 1.550 31.407 29.762 0.159 0.000 1.810 19 H HN -0.114 nan 8.280 nan 0.000 0.505 20 V N 5.169 125.159 119.914 0.128 0.000 2.350 20 V HA 0.238 4.357 4.120 -0.001 0.000 0.285 20 V C 0.304 176.451 176.094 0.088 0.000 1.014 20 V CA -0.609 61.735 62.300 0.073 0.000 0.831 20 V CB 1.557 33.393 31.823 0.022 0.000 1.000 20 V HN 0.474 nan 8.190 nan 0.000 0.433 21 L N 5.252 126.524 121.223 0.082 0.000 2.278 21 L HA 0.437 4.776 4.340 -0.001 0.000 0.287 21 L C 0.401 177.279 176.870 0.012 0.000 1.072 21 L CA -0.117 54.758 54.840 0.058 0.000 0.819 21 L CB 0.572 42.667 42.059 0.060 0.000 1.176 21 L HN 0.511 nan 8.230 nan 0.000 0.435 22 K N 3.001 123.402 120.400 0.003 0.000 2.248 22 K HA 0.663 4.982 4.320 -0.001 0.000 0.281 22 K C -0.373 176.205 176.600 -0.037 0.000 1.054 22 K CA -0.216 56.064 56.287 -0.011 0.000 0.903 22 K CB 1.498 33.996 32.500 -0.004 0.000 1.077 22 K HN 0.697 nan 8.250 nan 0.000 0.474 23 A N 2.169 124.962 122.820 -0.046 0.000 2.387 23 A HA 0.233 4.552 4.320 -0.001 0.000 0.303 23 A C 0.983 178.537 177.584 -0.049 0.000 1.145 23 A CA -0.623 51.373 52.037 -0.067 0.000 0.801 23 A CB 1.094 20.031 19.000 -0.104 0.000 1.342 23 A HN 0.927 nan 8.150 nan 0.000 0.440 24 E N 0.302 120.469 120.200 -0.055 0.000 2.033 24 E HA -0.161 4.188 4.350 -0.001 0.000 0.199 24 E C 1.072 177.653 176.600 -0.032 0.000 1.011 24 E CA 1.854 58.230 56.400 -0.040 0.000 0.815 24 E CB -0.160 29.515 29.700 -0.043 0.000 0.755 24 E HN 0.703 nan 8.360 nan 0.000 0.451 25 A N 0.438 123.236 122.820 -0.035 0.000 2.833 25 A HA 0.563 4.882 4.320 -0.001 0.000 0.293 25 A C 0.337 177.909 177.584 -0.020 0.000 1.338 25 A CA 0.359 52.380 52.037 -0.028 0.000 0.959 25 A CB 0.030 19.012 19.000 -0.030 0.000 1.094 25 A HN 0.497 nan 8.150 nan 0.000 0.569 26 G N 0.023 108.813 108.800 -0.016 0.000 2.357 26 G HA2 0.342 4.301 3.960 -0.001 0.000 0.289 26 G HA3 0.342 4.301 3.960 -0.001 0.000 0.289 26 G C -0.962 173.937 174.900 -0.001 0.000 1.302 26 G CA -0.525 44.576 45.100 0.001 0.000 0.936 26 G HN 0.899 nan 8.290 nan 0.000 0.513 27 R N -1.283 119.230 120.500 0.023 0.000 2.888 27 R HA 0.832 5.171 4.340 -0.001 0.000 0.264 27 R C -1.170 175.161 176.300 0.051 0.000 1.045 27 R CA -1.124 54.989 56.100 0.021 0.000 0.962 27 R CB 1.892 32.207 30.300 0.024 0.000 1.210 27 R HN 0.466 nan 8.270 nan 0.000 0.479 28 I N 1.737 122.332 120.570 0.041 0.000 2.420 28 I HA 0.206 4.375 4.170 -0.001 0.000 0.282 28 I C -0.452 175.712 176.117 0.080 0.000 1.019 28 I CA -0.523 60.828 61.300 0.085 0.000 1.130 28 I CB 1.792 39.808 38.000 0.025 0.000 1.262 28 I HN 0.493 nan 8.210 nan 0.000 0.454 29 E N 6.510 126.772 120.200 0.104 0.000 2.134 29 E HA 0.416 4.765 4.350 -0.001 0.000 0.278 29 E C -0.824 175.809 176.600 0.056 0.000 0.959 29 E CA -0.570 55.847 56.400 0.028 0.000 0.783 29 E CB 2.991 32.675 29.700 -0.026 0.000 1.095 29 E HN 0.324 nan 8.360 nan 0.000 0.399 30 V N 3.915 123.850 119.914 0.036 0.000 2.487 30 V HA 0.356 4.475 4.120 -0.001 0.000 0.298 30 V C -0.609 175.603 176.094 0.197 0.000 1.028 30 V CA -0.693 61.701 62.300 0.157 0.000 0.860 30 V CB 0.975 32.802 31.823 0.007 0.000 0.991 30 V HN 0.701 nan 8.190 nan 0.000 0.427 31 W N 2.624 124.009 121.300 0.141 0.000 2.126 31 W HA 0.256 4.915 4.660 -0.001 0.000 0.346 31 W C 0.281 176.919 176.519 0.198 0.000 1.279 31 W CA -0.020 57.423 57.345 0.163 0.000 1.259 31 W CB 1.039 30.598 29.460 0.165 0.000 1.133 31 W HN 0.644 nan 8.180 nan 0.000 0.592 32 D N 1.971 122.580 120.400 0.348 0.000 2.325 32 D HA -0.049 4.590 4.640 -0.001 0.000 0.251 32 D C 1.096 177.487 176.300 0.152 0.000 1.196 32 D CA 0.089 54.230 54.000 0.235 0.000 0.866 32 D CB 0.477 41.384 40.800 0.178 0.000 1.101 32 D HN 0.356 nan 8.370 nan 0.000 0.476 33 H N 2.422 121.474 119.070 -0.031 0.000 2.524 33 H HA 0.087 4.642 4.556 -0.001 0.000 0.280 33 H C 0.104 175.346 175.328 -0.144 0.000 1.018 33 H CA 0.100 56.101 56.048 -0.078 0.000 1.165 33 H CB -0.199 29.509 29.762 -0.090 0.000 1.411 33 H HN 0.535 nan 8.280 nan 0.000 0.569 34 H N 0.629 119.592 119.070 -0.179 0.000 2.595 34 H HA 0.399 4.954 4.556 -0.001 0.000 0.265 34 H C 1.122 176.454 175.328 0.006 0.000 0.953 34 H CA 0.265 56.252 56.048 -0.102 0.000 1.197 34 H CB 0.552 30.237 29.762 -0.128 0.000 1.438 34 H HN 0.436 nan 8.280 nan 0.000 0.531 35 A N 2.354 125.246 122.820 0.119 0.000 2.566 35 A HA 0.002 4.321 4.320 -0.001 0.000 0.245 35 A C -1.288 176.352 177.584 0.095 0.000 1.056 35 A CA -0.960 51.143 52.037 0.109 0.000 0.757 35 A CB 0.126 19.194 19.000 0.114 0.000 0.979 35 A HN 0.146 nan 8.150 nan 0.000 0.508 36 P HA -0.303 nan 4.420 nan 0.000 0.217 36 P C 1.665 179.002 177.300 0.060 0.000 1.158 36 P CA 2.017 65.165 63.100 0.080 0.000 0.887 36 P CB 0.032 31.778 31.700 0.076 0.000 0.792 37 Q N -0.561 119.269 119.800 0.050 0.000 2.124 37 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 37 Q C 1.984 177.981 176.000 -0.005 0.000 0.977 37 Q CA 1.459 57.269 55.803 0.012 0.000 0.850 37 Q CB -0.728 28.020 28.738 0.017 0.000 0.901 37 Q HN 0.249 nan 8.270 nan 0.000 0.429 38 L N -0.029 121.212 121.223 0.030 0.000 2.341 38 L HA 0.031 4.371 4.340 -0.001 0.000 0.214 38 L C 2.771 179.672 176.870 0.050 0.000 1.115 38 L CA 0.379 55.238 54.840 0.032 0.000 0.820 38 L CB -0.176 41.928 42.059 0.076 0.000 0.944 38 L HN 0.249 nan 8.230 nan 0.000 0.452 39 R N -0.700 119.841 120.500 0.068 0.000 2.093 39 R HA -0.176 4.163 4.340 -0.001 0.000 0.224 39 R C 2.532 178.872 176.300 0.066 0.000 1.101 39 R CA 1.413 57.565 56.100 0.086 0.000 0.979 39 R CB -0.415 29.950 30.300 0.108 0.000 0.877 39 R HN 0.417 nan 8.270 nan 0.000 0.441 40 c N 0.307 118.932 118.600 0.042 0.000 2.403 40 c HA -0.084 4.486 4.570 -0.001 0.000 0.277 40 c C 2.534 176.617 174.090 -0.012 0.000 1.248 40 c CA 1.685 58.022 56.329 0.014 0.000 1.762 40 c CB -0.751 41.736 42.510 -0.038 0.000 2.014 40 c HN 0.514 nan 8.230 nan 0.000 0.486 41 S N -0.705 114.978 115.700 -0.029 0.000 2.425 41 S HA 0.230 4.699 4.470 -0.001 0.000 0.225 41 S C 1.543 176.138 174.600 -0.007 0.000 1.024 41 S CA 1.176 59.353 58.200 -0.038 0.000 0.951 41 S CB -0.208 62.957 63.200 -0.058 0.000 0.796 41 S HN 1.296 nan 8.310 nan 0.000 0.498 42 G N 1.360 110.168 108.800 0.012 0.000 2.149 42 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.235 42 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.235 42 G C 0.054 174.951 174.900 -0.005 0.000 1.018 42 G CA 0.213 45.324 45.100 0.018 0.000 0.728 42 G HN 0.926 nan 8.290 nan 0.000 0.508 43 V N -3.164 116.743 119.914 -0.012 0.000 3.046 43 V HA 0.971 5.090 4.120 -0.001 0.000 0.316 43 V C 0.241 176.320 176.094 -0.025 0.000 1.104 43 V CA -0.253 62.022 62.300 -0.042 0.000 1.006 43 V CB 1.763 33.554 31.823 -0.053 0.000 1.058 43 V HN 0.881 nan 8.190 nan 0.000 0.440 44 S N 0.524 116.181 115.700 -0.070 0.000 2.715 44 S HA 0.888 5.357 4.470 -0.001 0.000 0.307 44 S C -1.597 172.988 174.600 -0.024 0.000 1.119 44 S CA -0.483 57.703 58.200 -0.024 0.000 0.937 44 S CB 1.639 64.766 63.200 -0.122 0.000 1.150 44 S HN 0.840 nan 8.310 nan 0.000 0.521 45 F N 1.393 121.243 119.950 -0.167 0.000 2.574 45 F HA 0.717 5.243 4.527 -0.001 0.000 0.313 45 F C -0.930 174.835 175.800 -0.057 0.000 1.130 45 F CA -0.453 57.347 58.000 -0.333 0.000 0.936 45 F CB 1.776 40.352 39.000 -0.706 0.000 1.219 45 F HN 0.410 nan 8.300 nan 0.000 0.445 46 V N 6.543 126.120 119.914 -0.563 0.000 2.841 46 V HA 0.633 4.752 4.120 -0.001 0.000 0.310 46 V C -1.593 174.327 176.094 -0.289 0.000 1.090 46 V CA -0.597 61.622 62.300 -0.134 0.000 0.930 46 V CB 2.112 33.867 31.823 -0.114 0.000 1.014 46 V HN 0.849 nan 8.190 nan 0.000 0.425 47 R N 5.145 125.720 120.500 0.124 0.000 2.437 47 R HA 0.504 4.843 4.340 -0.001 0.000 0.310 47 R C -1.900 174.523 176.300 0.204 0.000 0.955 47 R CA -0.504 55.618 56.100 0.037 0.000 0.851 47 R CB 1.395 31.851 30.300 0.260 0.000 1.161 47 R HN 0.691 nan 8.270 nan 0.000 0.446 48 Y N 4.424 124.668 120.300 -0.093 0.000 2.310 48 Y HA 0.383 4.933 4.550 -0.001 0.000 0.326 48 Y C 0.561 176.451 175.900 -0.017 0.000 1.151 48 Y CA -1.437 56.636 58.100 -0.045 0.000 1.195 48 Y CB 1.063 39.450 38.460 -0.123 0.000 1.210 48 Y HN 0.297 nan 8.280 nan 0.000 0.483 49 I N 5.801 126.477 120.570 0.178 0.000 2.405 49 I HA 0.224 4.393 4.170 -0.001 0.000 0.280 49 I C -0.740 175.426 176.117 0.081 0.000 1.027 49 I CA -0.582 60.782 61.300 0.107 0.000 1.161 49 I CB 0.897 38.947 38.000 0.083 0.000 1.300 49 I HN 0.401 nan 8.210 nan 0.000 0.463 50 I N 5.409 126.021 120.570 0.070 0.000 2.306 50 I HA 0.338 4.507 4.170 -0.001 0.000 0.288 50 I C 0.750 176.861 176.117 -0.009 0.000 1.036 50 I CA -0.420 60.903 61.300 0.039 0.000 1.221 50 I CB 0.370 38.406 38.000 0.059 0.000 1.385 50 I HN 0.518 nan 8.210 nan 0.000 0.472 51 E N 2.819 123.008 120.200 -0.018 0.000 2.397 51 E HA 0.111 4.461 4.350 -0.001 0.000 0.254 51 E C 0.255 176.810 176.600 -0.075 0.000 1.231 51 E CA -0.286 56.095 56.400 -0.031 0.000 0.954 51 E CB 0.520 30.209 29.700 -0.019 0.000 1.024 51 E HN 0.516 nan 8.360 nan 0.000 0.481 52 S N 0.680 116.339 115.700 -0.068 0.000 2.546 52 S HA -0.045 4.424 4.470 -0.001 0.000 0.290 52 S C 0.400 174.922 174.600 -0.130 0.000 1.290 52 S CA 0.644 58.785 58.200 -0.099 0.000 1.069 52 S CB -0.091 63.079 63.200 -0.049 0.000 0.846 52 S HN 0.646 nan 8.310 nan 0.000 0.495 53 K N 1.199 121.443 120.400 -0.259 0.000 3.446 53 K HA -0.143 4.177 4.320 -0.001 0.000 0.312 53 K C 0.376 176.882 176.600 -0.157 0.000 1.329 53 K CA 0.759 56.927 56.287 -0.200 0.000 0.935 53 K CB -1.798 30.710 32.500 0.014 0.000 1.281 53 K HN 0.805 nan 8.250 nan 0.000 0.457 54 G N 0.799 109.453 108.800 -0.243 0.000 2.448 54 G HA2 0.501 4.460 3.960 -0.001 0.000 0.285 54 G HA3 0.501 4.460 3.960 -0.001 0.000 0.285 54 G C -0.929 173.942 174.900 -0.049 0.000 1.176 54 G CA -0.481 44.559 45.100 -0.099 0.000 0.852 54 G HN 0.150 nan 8.290 nan 0.000 0.530 55 L N 1.617 122.886 121.223 0.077 0.000 2.372 55 L HA 0.482 4.821 4.340 -0.001 0.000 0.274 55 L C -0.998 175.998 176.870 0.211 0.000 0.988 55 L CA -1.188 53.773 54.840 0.202 0.000 0.833 55 L CB 1.593 43.714 42.059 0.103 0.000 1.236 55 L HN 0.576 nan 8.230 nan 0.000 0.410 56 Y N 5.597 126.041 120.300 0.240 0.000 2.531 56 Y HA 0.410 4.960 4.550 -0.001 0.000 0.347 56 Y C -0.344 175.739 175.900 0.306 0.000 1.024 56 Y CA -0.170 58.062 58.100 0.220 0.000 1.306 56 Y CB 0.417 39.033 38.460 0.260 0.000 1.149 56 Y HN 0.660 nan 8.280 nan 0.000 0.527 57 L N 9.190 130.446 121.223 0.055 0.000 2.439 57 L HA 0.210 4.549 4.340 -0.001 0.000 0.269 57 L C -1.968 175.120 176.870 0.364 0.000 1.179 57 L CA -1.963 52.970 54.840 0.154 0.000 0.828 57 L CB 0.143 42.201 42.059 -0.002 0.000 1.106 57 L HN 0.583 nan 8.230 nan 0.000 0.467 58 P HA -0.037 nan 4.420 nan 0.000 0.256 58 P C -0.919 176.602 177.300 0.370 0.000 1.173 58 P CA 0.286 63.662 63.100 0.459 0.000 0.768 58 P CB 0.350 32.262 31.700 0.353 0.000 0.758 59 S N 3.350 119.275 115.700 0.376 0.000 2.638 59 S HA 0.884 5.353 4.470 -0.001 0.000 0.302 59 S C -0.696 173.978 174.600 0.123 0.000 1.096 59 S CA -0.763 57.464 58.200 0.044 0.000 0.953 59 S CB 1.399 64.420 63.200 -0.299 0.000 1.107 59 S HN 0.309 nan 8.310 nan 0.000 0.503 60 F N -1.087 118.779 119.950 -0.139 0.000 2.640 60 F HA 0.934 5.461 4.527 -0.001 0.000 0.324 60 F C -1.512 174.167 175.800 -0.202 0.000 1.077 60 F CA -1.700 56.281 58.000 -0.031 0.000 0.965 60 F CB 0.728 39.735 39.000 0.011 0.000 1.351 60 F HN 0.542 nan 8.300 nan 0.000 0.487 61 F N -0.509 119.622 119.950 0.303 0.000 2.654 61 F HA 0.461 4.988 4.527 -0.001 0.000 0.334 61 F C 1.021 176.986 175.800 0.275 0.000 1.078 61 F CA -0.697 57.437 58.000 0.224 0.000 0.986 61 F CB 2.326 41.383 39.000 0.095 0.000 1.362 61 F HN 0.597 nan 8.300 nan 0.000 0.498 62 S N -1.646 114.330 115.700 0.460 0.000 2.575 62 S HA 0.177 4.646 4.470 -0.001 0.000 0.215 62 S C 0.124 174.832 174.600 0.180 0.000 0.966 62 S CA 0.301 58.683 58.200 0.303 0.000 0.911 62 S CB -0.819 62.574 63.200 0.321 0.000 0.780 62 S HN 0.722 nan 8.310 nan 0.000 0.514 63 T N -1.238 113.419 114.554 0.172 0.000 2.900 63 T HA 0.791 5.140 4.350 -0.001 0.000 0.303 63 T C -0.322 174.364 174.700 -0.023 0.000 1.142 63 T CA -0.577 61.547 62.100 0.040 0.000 1.007 63 T CB 1.418 70.289 68.868 0.005 0.000 1.156 63 T HN 0.339 nan 8.240 nan 0.000 0.490 64 A N 1.809 124.573 122.820 -0.093 0.000 2.483 64 A HA 0.542 4.861 4.320 -0.001 0.000 0.238 64 A C 0.296 177.773 177.584 -0.179 0.000 1.070 64 A CA -0.201 51.755 52.037 -0.136 0.000 0.770 64 A CB 0.019 18.925 19.000 -0.156 0.000 1.008 64 A HN 0.942 nan 8.150 nan 0.000 0.497 65 K N 1.742 122.028 120.400 -0.189 0.000 2.443 65 K HA 0.611 4.930 4.320 -0.001 0.000 0.252 65 K C -1.898 174.571 176.600 -0.219 0.000 0.933 65 K CA -0.489 55.621 56.287 -0.294 0.000 0.792 65 K CB 1.276 33.557 32.500 -0.364 0.000 1.185 65 K HN 0.647 nan 8.250 nan 0.000 0.425 66 L N 3.511 124.560 121.223 -0.290 0.000 2.377 66 L HA 0.380 4.719 4.340 -0.001 0.000 0.270 66 L C -1.093 175.652 176.870 -0.208 0.000 0.991 66 L CA -0.309 54.441 54.840 -0.150 0.000 0.851 66 L CB 1.791 43.845 42.059 -0.008 0.000 1.218 66 L HN 0.693 nan 8.230 nan 0.000 0.420 67 S N 3.554 119.207 115.700 -0.078 0.000 2.651 67 S HA 0.632 5.101 4.470 -0.001 0.000 0.291 67 S C -0.992 173.715 174.600 0.177 0.000 1.141 67 S CA -0.394 57.742 58.200 -0.106 0.000 1.027 67 S CB 2.064 65.144 63.200 -0.199 0.000 1.043 67 S HN 0.439 nan 8.310 nan 0.000 0.530 68 F N 1.799 121.738 119.950 -0.018 0.000 2.585 68 F HA 0.427 4.953 4.527 -0.001 0.000 0.319 68 F C -0.605 175.166 175.800 -0.050 0.000 1.165 68 F CA -1.024 56.996 58.000 0.034 0.000 0.949 68 F CB 1.073 40.158 39.000 0.141 0.000 1.218 68 F HN 0.407 nan 8.300 nan 0.000 0.453 69 V N 5.216 124.751 119.914 -0.631 0.000 2.397 69 V HA 0.549 4.669 4.120 -0.001 0.000 0.262 69 V C 0.727 176.538 176.094 -0.471 0.000 1.047 69 V CA 0.523 62.563 62.300 -0.434 0.000 1.003 69 V CB 0.047 31.686 31.823 -0.307 0.000 1.037 69 V HN 0.992 nan 8.190 nan 0.000 0.480 70 A N 4.993 127.798 122.820 -0.025 0.000 1.930 70 A HA 0.192 4.512 4.320 -0.001 0.000 0.215 70 A C 1.043 178.694 177.584 0.111 0.000 1.176 70 A CA 1.399 53.582 52.037 0.243 0.000 0.632 70 A CB -0.059 19.180 19.000 0.400 0.000 0.819 70 A HN 1.029 nan 8.150 nan 0.000 0.445 71 K N -3.705 116.721 120.400 0.044 0.000 2.575 71 K HA 0.554 4.873 4.320 -0.001 0.000 0.279 71 K C -0.052 176.551 176.600 0.005 0.000 0.969 71 K CA -0.493 55.811 56.287 0.029 0.000 0.868 71 K CB 0.851 33.387 32.500 0.060 0.000 1.457 71 K HN 1.345 nan 8.250 nan 0.000 0.426 72 G N 0.410 109.212 108.800 0.004 0.000 2.500 72 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.209 72 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.209 72 G C -1.431 173.468 174.900 -0.002 0.000 1.283 72 G CA 0.081 45.182 45.100 0.002 0.000 0.960 72 G HN 1.117 nan 8.290 nan 0.000 0.528 73 E N -1.057 119.147 120.200 0.007 0.000 2.388 73 E HA 0.616 4.965 4.350 -0.001 0.000 0.280 73 E C -0.125 176.496 176.600 0.034 0.000 1.019 73 E CA 0.043 56.459 56.400 0.026 0.000 0.806 73 E CB 1.309 31.033 29.700 0.039 0.000 1.246 73 E HN 2.335 nan 8.360 nan 0.000 0.443 74 G N 1.455 110.292 108.800 0.062 0.000 2.340 74 G HA2 0.347 4.306 3.960 -0.001 0.000 0.299 74 G HA3 0.347 4.306 3.960 -0.001 0.000 0.299 74 G C -1.659 173.295 174.900 0.091 0.000 1.291 74 G CA -0.848 44.300 45.100 0.079 0.000 0.841 74 G HN 0.407 nan 8.290 nan 0.000 0.500 75 L N 0.031 121.354 121.223 0.167 0.000 2.334 75 L HA 0.902 5.241 4.340 -0.001 0.000 0.270 75 L C 0.006 176.865 176.870 -0.019 0.000 1.018 75 L CA -0.959 53.934 54.840 0.088 0.000 0.811 75 L CB 1.933 44.149 42.059 0.262 0.000 1.271 75 L HN 0.875 nan 8.230 nan 0.000 0.443 76 M N 0.745 120.138 119.600 -0.344 0.000 2.365 76 M HA 0.745 5.224 4.480 -0.001 0.000 0.288 76 M C -1.214 174.460 176.300 -1.042 0.000 1.152 76 M CA -0.148 54.648 55.300 -0.840 0.000 0.948 76 M CB 2.115 34.299 32.600 -0.693 0.000 1.729 76 M HN 0.397 nan 8.290 nan 0.000 0.487 77 G N 2.995 110.760 108.800 -1.724 0.000 2.617 77 G HA2 0.765 4.724 3.960 -0.001 0.000 0.306 77 G HA3 0.765 4.724 3.960 -0.001 0.000 0.306 77 G C -1.394 173.051 174.900 -0.759 0.000 1.360 77 G CA -0.952 43.479 45.100 -1.115 0.000 0.983 77 G HN 0.843 nan 8.290 nan 0.000 0.496 78 R N -0.111 120.195 120.500 -0.322 0.000 2.607 78 R HA 0.684 5.023 4.340 -0.001 0.000 0.261 78 R C -0.925 175.377 176.300 0.003 0.000 1.051 78 R CA -0.776 55.242 56.100 -0.136 0.000 1.110 78 R CB 2.161 32.410 30.300 -0.085 0.000 1.158 78 R HN 0.265 nan 8.270 nan 0.000 0.543 79 V N 2.616 122.560 119.914 0.049 0.000 2.538 79 V HA 0.106 4.225 4.120 -0.001 0.000 0.265 79 V C -0.215 175.898 176.094 0.031 0.000 0.977 79 V CA -0.768 61.575 62.300 0.072 0.000 0.852 79 V CB 1.230 33.130 31.823 0.128 0.000 1.058 79 V HN 0.580 nan 8.190 nan 0.000 0.462 80 V N 2.439 122.357 119.914 0.008 0.000 3.003 80 V HA 0.481 4.600 4.120 -0.001 0.000 0.305 80 V C -2.031 174.043 176.094 -0.033 0.000 1.078 80 V CA -2.169 60.118 62.300 -0.022 0.000 1.083 80 V CB 0.259 32.062 31.823 -0.033 0.000 1.039 80 V HN 0.593 nan 8.190 nan 0.000 0.481 81 P HA 0.194 nan 4.420 nan 0.000 0.245 81 P C 0.741 178.010 177.300 -0.051 0.000 1.347 81 P CA 1.655 64.714 63.100 -0.068 0.000 1.314 81 P CB -0.476 31.170 31.700 -0.090 0.000 1.679 82 G N 1.603 110.383 108.800 -0.033 0.000 2.385 82 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.294 82 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.294 82 G C 0.229 175.115 174.900 -0.023 0.000 1.070 82 G CA -0.441 44.644 45.100 -0.025 0.000 1.172 82 G HN 0.512 nan 8.290 nan 0.000 0.516 83 c N -0.097 118.494 118.600 -0.015 0.000 2.662 83 c HA 0.918 5.487 4.570 -0.001 0.000 0.408 83 c C 1.661 175.746 174.090 -0.008 0.000 2.199 83 c CA -0.019 56.300 56.329 -0.015 0.000 1.790 83 c CB 0.847 43.347 42.510 -0.017 0.000 2.162 83 c HN 1.763 nan 8.230 nan 0.000 0.448 84 A N 1.049 123.864 122.820 -0.009 0.000 2.573 84 A HA 0.129 4.449 4.320 -0.001 0.000 0.250 84 A C 0.193 177.774 177.584 -0.005 0.000 1.049 84 A CA 0.700 52.731 52.037 -0.009 0.000 0.767 84 A CB -0.244 18.750 19.000 -0.011 0.000 0.965 84 A HN 0.772 nan 8.150 nan 0.000 0.514 85 E N 2.548 122.743 120.200 -0.009 0.000 2.280 85 E HA 0.227 4.577 4.350 -0.001 0.000 0.279 85 E C 0.545 177.124 176.600 -0.035 0.000 1.325 85 E CA 0.176 56.571 56.400 -0.009 0.000 1.486 85 E CB -0.184 29.514 29.700 -0.005 0.000 1.466 85 E HN 0.686 nan 8.360 nan 0.000 0.473 141 D N 2.021 122.417 120.400 -0.007 0.000 2.225 141 D HA 0.256 4.895 4.640 -0.001 0.000 0.248 141 D C 0.037 176.331 176.300 -0.011 0.000 1.096 141 D CA -0.093 53.917 54.000 0.016 0.000 0.863 141 D CB 0.964 41.796 40.800 0.053 0.000 1.156 141 D HN 0.210 nan 8.370 nan 0.000 0.450 142 M N 2.339 121.925 119.600 -0.024 0.000 2.383 142 M HA 0.651 5.130 4.480 -0.001 0.000 0.325 142 M C -1.409 174.864 176.300 -0.045 0.000 1.092 142 M CA -0.747 54.478 55.300 -0.124 0.000 0.961 142 M CB 2.239 34.787 32.600 -0.087 0.000 1.672 142 M HN 0.426 nan 8.290 nan 0.000 0.438 143 H N -0.547 118.526 119.070 0.004 0.000 3.017 143 H HA 0.458 5.013 4.556 -0.001 0.000 0.346 143 H C -1.393 173.958 175.328 0.037 0.000 1.286 143 H CA -1.067 54.995 56.048 0.023 0.000 1.120 143 H CB 0.800 30.578 29.762 0.028 0.000 1.860 143 H HN 0.743 nan 8.280 nan 0.000 0.542 144 Q N 0.679 120.619 119.800 0.233 0.000 2.700 144 Q HA 0.000 4.339 4.340 -0.001 0.000 0.232 144 Q C 0.030 176.150 176.000 0.200 0.000 1.110 144 Q CA -0.171 55.724 55.803 0.154 0.000 1.026 144 Q CB 0.664 29.477 28.738 0.125 0.000 1.311 144 Q HN 0.625 nan 8.270 nan 0.000 0.583 145 K N 0.499 120.959 120.400 0.100 0.000 2.524 145 K HA 0.023 4.342 4.320 -0.001 0.000 0.279 145 K C -1.247 175.410 176.600 0.095 0.000 0.993 145 K CA 0.120 56.455 56.287 0.080 0.000 1.030 145 K CB 0.348 32.864 32.500 0.027 0.000 0.891 145 K HN 0.284 nan 8.250 nan 0.000 0.488 146 V N 5.750 125.733 119.914 0.114 0.000 2.419 146 V HA 0.151 4.270 4.120 -0.001 0.000 0.287 146 V C -0.590 175.537 176.094 0.054 0.000 1.017 146 V CA -0.786 61.555 62.300 0.069 0.000 0.844 146 V CB 1.191 33.134 31.823 0.200 0.000 1.011 146 V HN 0.925 nan 8.190 nan 0.000 0.429 147 E N 3.863 124.051 120.200 -0.020 0.000 2.250 147 E HA 0.569 4.919 4.350 -0.001 0.000 0.265 147 E C -0.716 175.934 176.600 0.083 0.000 1.033 147 E CA -0.921 55.518 56.400 0.065 0.000 0.888 147 E CB 1.593 31.302 29.700 0.015 0.000 1.151 147 E HN 0.678 nan 8.360 nan 0.000 0.412 148 H N 0.453 119.525 119.070 0.003 0.000 2.505 148 H HA 0.444 5.000 4.556 -0.001 0.000 0.355 148 H C 0.091 175.418 175.328 -0.002 0.000 1.179 148 H CA -0.576 55.486 56.048 0.023 0.000 1.343 148 H CB 1.262 31.046 29.762 0.035 0.000 1.501 148 H HN 0.457 nan 8.280 nan 0.000 0.569 149 I N -1.077 119.563 120.570 0.118 0.000 2.802 149 I HA 0.606 4.775 4.170 -0.001 0.000 0.298 149 I C -1.005 175.134 176.117 0.036 0.000 1.176 149 I CA -1.197 60.134 61.300 0.052 0.000 1.025 149 I CB 2.698 40.718 38.000 0.034 0.000 1.243 149 I HN 0.629 nan 8.210 nan 0.000 0.424 150 R N 1.724 122.215 120.500 -0.015 0.000 2.799 150 R HA 0.600 4.940 4.340 -0.001 0.000 0.270 150 R C -0.857 175.381 176.300 -0.104 0.000 1.010 150 R CA -0.872 55.209 56.100 -0.032 0.000 0.916 150 R CB 1.046 31.337 30.300 -0.014 0.000 1.228 150 R HN 0.559 nan 8.270 nan 0.000 0.469 151 T N 0.749 115.242 114.554 -0.103 0.000 2.939 151 T HA 0.232 4.582 4.350 -0.001 0.000 0.312 151 T C 1.313 175.896 174.700 -0.195 0.000 1.064 151 T CA 1.956 63.957 62.100 -0.166 0.000 1.136 151 T CB 0.522 69.349 68.868 -0.069 0.000 1.035 151 T HN 0.925 nan 8.240 nan 0.000 0.538 152 G N 3.202 111.779 108.800 -0.371 0.000 2.308 152 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.221 152 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.221 152 G C -0.067 174.639 174.900 -0.324 0.000 1.032 152 G CA -0.140 44.823 45.100 -0.228 0.000 0.623 152 G HN 0.700 nan 8.290 nan 0.000 0.506 153 D N 2.011 122.210 120.400 -0.334 0.000 2.493 153 D HA 0.440 5.079 4.640 -0.001 0.000 0.240 153 D C 0.224 176.381 176.300 -0.239 0.000 1.142 153 D CA 1.098 54.968 54.000 -0.216 0.000 0.872 153 D CB 0.893 41.604 40.800 -0.149 0.000 1.173 153 D HN 0.189 nan 8.370 nan 0.000 0.467 154 T N 3.138 117.671 114.554 -0.035 0.000 2.815 154 T HA 0.498 4.847 4.350 -0.001 0.000 0.289 154 T C 0.022 174.761 174.700 0.064 0.000 1.000 154 T CA -0.575 61.583 62.100 0.095 0.000 0.958 154 T CB 0.488 69.462 68.868 0.178 0.000 0.944 154 T HN 0.083 nan 8.240 nan 0.000 0.442 155 I N 2.768 123.378 120.570 0.066 0.000 2.378 155 I HA 0.656 4.826 4.170 -0.001 0.000 0.291 155 I C 0.353 176.494 176.117 0.040 0.000 0.992 155 I CA -0.868 60.457 61.300 0.042 0.000 1.154 155 I CB 1.498 39.522 38.000 0.042 0.000 1.315 155 I HN 0.648 nan 8.210 nan 0.000 0.448 156 A N 4.191 127.035 122.820 0.039 0.000 2.301 156 A HA 0.862 5.182 4.320 -0.001 0.000 0.312 156 A C -0.205 177.407 177.584 0.045 0.000 1.182 156 A CA -0.311 51.751 52.037 0.040 0.000 0.826 156 A CB 0.365 19.403 19.000 0.063 0.000 1.134 156 A HN 0.694 nan 8.150 nan 0.000 0.501 157 T N 2.051 116.624 114.554 0.033 0.000 2.937 157 T HA 0.390 4.739 4.350 -0.001 0.000 0.297 157 T C -0.528 174.219 174.700 0.079 0.000 0.991 157 T CA -0.277 61.864 62.100 0.069 0.000 0.990 157 T CB 0.653 69.559 68.868 0.063 0.000 0.991 157 T HN 0.733 nan 8.240 nan 0.000 0.440 158 H N 2.863 121.955 119.070 0.037 0.000 2.679 158 H HA 0.327 4.883 4.556 -0.001 0.000 0.369 158 H C -2.247 173.113 175.328 0.053 0.000 1.178 158 H CA -0.876 55.192 56.048 0.033 0.000 1.419 158 H CB 0.556 30.326 29.762 0.013 0.000 1.458 158 H HN 0.302 nan 8.280 nan 0.000 0.605 159 P HA 0.087 nan 4.420 nan 0.000 0.268 159 P C 0.399 177.785 177.300 0.143 0.000 1.204 159 P CA 1.173 64.354 63.100 0.135 0.000 0.768 159 P CB 0.809 32.553 31.700 0.072 0.000 0.842 160 G N 1.154 110.056 108.800 0.170 0.000 2.195 160 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.224 160 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.224 160 G C -0.101 174.750 174.900 -0.081 0.000 0.990 160 G CA -0.321 44.758 45.100 -0.035 0.000 0.639 160 G HN 0.517 nan 8.290 nan 0.000 0.514 161 V N 2.002 121.980 119.914 0.105 0.000 2.406 161 V HA 0.703 4.823 4.120 -0.001 0.000 0.272 161 V C 0.983 177.201 176.094 0.206 0.000 1.043 161 V CA -0.167 62.193 62.300 0.100 0.000 0.915 161 V CB 1.210 33.095 31.823 0.102 0.000 0.988 161 V HN 1.057 nan 8.190 nan 0.000 0.466 162 A N 5.476 128.404 122.820 0.180 0.000 2.440 162 A HA 0.504 4.824 4.320 -0.001 0.000 0.251 162 A C -0.021 177.693 177.584 0.216 0.000 1.089 162 A CA -0.053 52.148 52.037 0.273 0.000 0.779 162 A CB 0.265 19.425 19.000 0.267 0.000 1.022 162 A HN 0.831 nan 8.150 nan 0.000 0.492 163 Q N 1.491 121.448 119.800 0.263 0.000 2.372 163 Q HA 0.526 4.866 4.340 -0.001 0.000 0.273 163 Q C -1.382 174.772 176.000 0.256 0.000 1.078 163 Q CA -0.538 55.322 55.803 0.096 0.000 0.806 163 Q CB 2.392 31.186 28.738 0.093 0.000 1.332 163 Q HN 0.910 nan 8.270 nan 0.000 0.435 164 W N 2.183 123.469 121.300 -0.024 0.000 3.033 164 W HA 0.692 5.351 4.660 -0.001 0.000 0.336 164 W C -2.030 174.409 176.519 -0.133 0.000 1.173 164 W CA -0.927 56.510 57.345 0.155 0.000 1.185 164 W CB 0.609 30.190 29.460 0.202 0.000 1.425 164 W HN 0.497 nan 8.180 nan 0.000 0.536 165 F N 1.784 122.075 119.950 0.568 0.000 2.577 165 F HA 0.553 5.079 4.527 -0.001 0.000 0.318 165 F C -1.135 174.994 175.800 0.548 0.000 1.065 165 F CA -1.286 56.941 58.000 0.379 0.000 0.929 165 F CB 2.386 41.515 39.000 0.216 0.000 1.237 165 F HN 0.327 nan 8.300 nan 0.000 0.468 166 Y N 1.972 122.542 120.300 0.450 0.000 2.396 166 Y HA 0.280 4.829 4.550 -0.001 0.000 0.332 166 Y C -1.018 174.969 175.900 0.144 0.000 1.034 166 Y CA -1.146 57.090 58.100 0.227 0.000 1.057 166 Y CB 1.518 40.049 38.460 0.117 0.000 1.220 166 Y HN 0.682 nan 8.280 nan 0.000 0.440 167 N N 4.912 123.216 118.700 -0.660 0.000 2.555 167 N HA 0.022 4.761 4.740 -0.001 0.000 0.244 167 N C -0.148 174.895 175.510 -0.778 0.000 1.114 167 N CA -0.113 52.636 53.050 -0.502 0.000 0.963 167 N CB 0.543 38.850 38.487 -0.299 0.000 1.276 167 N HN 0.842 nan 8.380 nan 0.000 0.510 168 D N 2.477 122.680 120.400 -0.329 0.000 2.347 168 D HA 0.010 4.649 4.640 -0.001 0.000 0.215 168 D C 1.074 177.389 176.300 0.024 0.000 0.976 168 D CA 0.002 54.024 54.000 0.037 0.000 0.884 168 D CB 0.110 41.127 40.800 0.362 0.000 0.915 168 D HN 0.421 nan 8.370 nan 0.000 0.526 169 G N -0.430 108.352 108.800 -0.030 0.000 2.510 169 G HA2 0.273 4.232 3.960 -0.001 0.000 0.280 169 G HA3 0.273 4.232 3.960 -0.001 0.000 0.280 169 G C 0.413 175.303 174.900 -0.017 0.000 1.386 169 G CA -0.526 44.575 45.100 0.002 0.000 1.047 169 G HN 0.196 nan 8.290 nan 0.000 0.527 170 N N -1.420 117.279 118.700 -0.000 0.000 2.463 170 N HA 0.099 4.838 4.740 -0.001 0.000 0.183 170 N C 0.789 176.297 175.510 -0.004 0.000 1.064 170 N CA 0.040 53.090 53.050 0.000 0.000 0.879 170 N CB 0.462 38.958 38.487 0.013 0.000 1.148 170 N HN 0.364 nan 8.380 nan 0.000 0.451 171 Q N 1.002 120.802 119.800 0.000 0.000 2.227 171 Q HA 0.332 4.671 4.340 -0.001 0.000 0.245 171 Q C -2.498 173.499 176.000 -0.004 0.000 0.926 171 Q CA -2.078 53.727 55.803 0.003 0.000 0.895 171 Q CB 0.886 29.631 28.738 0.013 0.000 1.230 171 Q HN -0.008 nan 8.270 nan 0.000 0.450 172 P HA -0.097 nan 4.420 nan 0.000 0.264 172 P C -1.028 176.276 177.300 0.007 0.000 1.183 172 P CA 0.016 63.119 63.100 0.005 0.000 0.763 172 P CB 0.277 31.991 31.700 0.023 0.000 0.807 173 L N 5.805 127.028 121.223 0.000 0.000 2.260 173 L HA 0.293 4.632 4.340 -0.001 0.000 0.289 173 L C -0.842 176.036 176.870 0.013 0.000 1.057 173 L CA -0.135 54.707 54.840 0.003 0.000 0.811 173 L CB 0.715 42.776 42.059 0.003 0.000 1.184 173 L HN 0.047 nan 8.230 nan 0.000 0.429 174 V N 7.505 127.421 119.914 0.004 0.000 2.313 174 V HA 0.412 4.531 4.120 -0.001 0.000 0.278 174 V C 0.056 176.105 176.094 -0.076 0.000 1.017 174 V CA -0.334 61.972 62.300 0.010 0.000 0.823 174 V CB 1.136 33.007 31.823 0.079 0.000 1.010 174 V HN 0.607 nan 8.190 nan 0.000 0.443 175 I N 5.012 125.457 120.570 -0.209 0.000 2.392 175 I HA 0.544 4.713 4.170 -0.001 0.000 0.295 175 I C -0.285 175.531 176.117 -0.502 0.000 0.985 175 I CA -0.500 60.538 61.300 -0.437 0.000 1.221 175 I CB 1.993 39.475 38.000 -0.863 0.000 1.366 175 I HN 0.294 nan 8.210 nan 0.000 0.467 176 V N 5.316 124.983 119.914 -0.411 0.000 2.569 176 V HA 0.717 4.837 4.120 -0.001 0.000 0.301 176 V C -1.013 174.690 176.094 -0.652 0.000 1.044 176 V CA -0.051 61.941 62.300 -0.514 0.000 0.874 176 V CB 2.037 33.702 31.823 -0.262 0.000 1.002 176 V HN 0.885 nan 8.190 nan 0.000 0.424 177 S N 4.221 119.217 115.700 -1.173 0.000 2.533 177 S HA 0.680 5.149 4.470 -0.001 0.000 0.271 177 S C -1.033 172.770 174.600 -1.329 0.000 1.143 177 S CA -0.684 56.849 58.200 -1.112 0.000 0.891 177 S CB 1.644 64.360 63.200 -0.807 0.000 1.105 177 S HN 0.687 nan 8.310 nan 0.000 0.468 178 V N 2.616 121.819 119.914 -1.184 0.000 2.716 178 V HA 0.665 4.784 4.120 -0.001 0.000 0.304 178 V C -1.216 174.542 176.094 -0.561 0.000 1.053 178 V CA -0.945 60.895 62.300 -0.767 0.000 0.984 178 V CB 1.251 32.649 31.823 -0.708 0.000 1.021 178 V HN 0.835 nan 8.190 nan 0.000 0.467 179 L N 4.536 125.524 121.223 -0.393 0.000 2.349 179 L HA 0.506 4.845 4.340 -0.001 0.000 0.278 179 L C -0.669 176.080 176.870 -0.203 0.000 0.996 179 L CA -0.574 54.070 54.840 -0.327 0.000 0.825 179 L CB 1.672 43.534 42.059 -0.329 0.000 1.243 179 L HN 0.494 nan 8.230 nan 0.000 0.412 180 D N 2.831 123.132 120.400 -0.164 0.000 2.402 180 D HA 0.151 4.790 4.640 -0.001 0.000 0.235 180 D C 0.606 176.865 176.300 -0.068 0.000 1.226 180 D CA -0.196 53.744 54.000 -0.099 0.000 0.918 180 D CB 1.102 41.851 40.800 -0.085 0.000 1.043 180 D HN 0.270 nan 8.370 nan 0.000 0.506 181 L N 3.456 124.646 121.223 -0.055 0.000 2.095 181 L HA 0.105 4.444 4.340 -0.001 0.000 0.204 181 L C 2.248 179.115 176.870 -0.004 0.000 1.080 181 L CA 1.158 55.979 54.840 -0.032 0.000 0.759 181 L CB -1.158 40.880 42.059 -0.036 0.000 0.914 181 L HN 0.507 nan 8.230 nan 0.000 0.439 182 A N -1.682 121.141 122.820 0.005 0.000 2.208 182 A HA 0.029 4.348 4.320 -0.001 0.000 0.209 182 A C 1.499 179.110 177.584 0.044 0.000 1.161 182 A CA 0.352 52.405 52.037 0.027 0.000 0.782 182 A CB -0.387 18.633 19.000 0.034 0.000 0.816 182 A HN 0.305 nan 8.150 nan 0.000 0.477 183 S N 0.148 115.865 115.700 0.028 0.000 2.573 183 S HA 0.039 4.508 4.470 -0.001 0.000 0.277 183 S C 1.415 176.048 174.600 0.056 0.000 1.346 183 S CA 0.222 58.449 58.200 0.044 0.000 1.034 183 S CB 0.146 63.334 63.200 -0.019 0.000 0.879 183 S HN 0.687 nan 8.310 nan 0.000 0.528 184 H N 3.187 122.270 119.070 0.021 0.000 2.555 184 H HA 0.099 4.654 4.556 -0.001 0.000 0.269 184 H C 1.193 176.539 175.328 0.030 0.000 0.988 184 H CA 0.827 56.892 56.048 0.028 0.000 1.178 184 H CB -0.131 29.651 29.762 0.033 0.000 1.373 184 H HN 0.765 nan 8.280 nan 0.000 0.588 185 Q N 0.766 120.300 119.800 -0.444 0.000 2.297 185 Q HA -0.086 4.254 4.340 -0.001 0.000 0.204 185 Q C 0.418 176.355 176.000 -0.105 0.000 0.962 185 Q CA 0.546 56.157 55.803 -0.320 0.000 0.879 185 Q CB -0.025 28.548 28.738 -0.275 0.000 0.947 185 Q HN 0.243 nan 8.270 nan 0.000 0.462 186 N N 1.620 120.288 118.700 -0.053 0.000 2.439 186 N HA -0.015 4.724 4.740 -0.001 0.000 0.243 186 N C -0.121 175.411 175.510 0.036 0.000 1.088 186 N CA 0.193 53.252 53.050 0.015 0.000 0.940 186 N CB 0.626 39.126 38.487 0.021 0.000 1.180 186 N HN 0.072 nan 8.380 nan 0.000 0.505 187 Q N 2.320 122.150 119.800 0.050 0.000 2.222 187 Q HA 0.099 4.439 4.340 -0.001 0.000 0.206 187 Q C 0.152 176.194 176.000 0.069 0.000 0.877 187 Q CA -0.106 55.731 55.803 0.057 0.000 0.958 187 Q CB 0.539 29.309 28.738 0.052 0.000 1.075 187 Q HN 0.518 nan 8.270 nan 0.000 0.483 188 L N -0.390 120.881 121.223 0.080 0.000 2.814 188 L HA 0.292 4.631 4.340 -0.001 0.000 0.182 188 L C 0.130 177.037 176.870 0.061 0.000 1.386 188 L CA 1.094 55.985 54.840 0.085 0.000 1.190 188 L CB 0.324 42.457 42.059 0.123 0.000 1.399 188 L HN -0.072 nan 8.230 nan 0.000 0.685 189 D N -2.132 118.304 120.400 0.060 0.000 2.753 189 D HA 0.294 4.933 4.640 -0.001 0.000 0.224 189 D C -0.812 175.515 176.300 0.044 0.000 1.213 189 D CA -0.562 53.468 54.000 0.050 0.000 0.833 189 D CB 1.939 42.775 40.800 0.060 0.000 1.607 189 D HN -0.189 nan 8.370 nan 0.000 0.463 190 R N 1.849 122.375 120.500 0.044 0.000 4.559 190 R HA 0.280 4.619 4.340 -0.001 0.000 0.177 190 R C -0.840 175.511 176.300 0.085 0.000 1.875 190 R CA 0.190 56.323 56.100 0.055 0.000 1.509 190 R CB -0.996 29.339 30.300 0.058 0.000 1.395 190 R HN 0.201 nan 8.270 nan 0.000 0.830 191 N N 0.447 119.151 118.700 0.008 0.000 2.371 191 N HA 0.224 4.964 4.740 -0.001 0.000 0.280 191 N C -2.972 172.499 175.510 -0.066 0.000 1.084 191 N CA -1.640 51.377 53.050 -0.054 0.000 0.892 191 N CB 2.536 41.095 38.487 0.119 0.000 1.653 191 N HN -0.089 nan 8.380 nan 0.000 0.480 192 P HA 0.130 nan 4.420 nan 0.000 0.265 192 P C -0.607 176.848 177.300 0.258 0.000 1.222 192 P CA 0.343 63.455 63.100 0.019 0.000 0.767 192 P CB 0.254 31.878 31.700 -0.127 0.000 0.801 193 R N 4.868 125.495 120.500 0.211 0.000 2.477 193 R HA 0.299 4.638 4.340 -0.001 0.000 0.285 193 R C -2.511 173.705 176.300 -0.139 0.000 1.415 193 R CA -1.811 54.331 56.100 0.071 0.000 1.446 193 R CB 0.993 31.272 30.300 -0.034 0.000 1.110 193 R HN 0.338 nan 8.270 nan 0.000 0.590 194 P HA 0.046 nan 4.420 nan 0.000 0.271 194 P C -0.802 175.973 177.300 -0.875 0.000 1.220 194 P CA 0.107 62.703 63.100 -0.839 0.000 0.768 194 P CB 0.375 31.648 31.700 -0.712 0.000 0.848 195 F N 2.762 122.086 119.950 -1.044 0.000 2.361 195 F HA 0.328 4.854 4.527 -0.001 0.000 0.364 195 F C 0.312 175.639 175.800 -0.787 0.000 1.117 195 F CA -0.580 56.892 58.000 -0.879 0.000 1.071 195 F CB 0.644 38.797 39.000 -1.413 0.000 1.188 195 F HN 0.260 nan 8.300 nan 0.000 0.464 196 Y N 3.825 124.032 120.300 -0.156 0.000 2.336 196 Y HA 0.158 4.707 4.550 -0.001 0.000 0.335 196 Y C 0.810 176.726 175.900 0.026 0.000 1.046 196 Y CA -0.594 57.462 58.100 -0.073 0.000 1.198 196 Y CB 0.790 39.201 38.460 -0.081 0.000 1.182 196 Y HN 0.506 nan 8.280 nan 0.000 0.502 197 L N 2.517 123.874 121.223 0.224 0.000 2.072 197 L HA -0.057 4.283 4.340 -0.001 0.000 0.205 197 L C 1.815 178.783 176.870 0.163 0.000 1.079 197 L CA 2.018 56.990 54.840 0.221 0.000 0.752 197 L CB -0.949 41.252 42.059 0.236 0.000 0.906 197 L HN 0.846 nan 8.230 nan 0.000 0.436 198 A N -1.822 121.075 122.820 0.128 0.000 1.917 198 A HA 0.425 4.745 4.320 -0.001 0.000 0.200 198 A C 1.396 178.981 177.584 0.002 0.000 1.671 198 A CA 0.430 52.499 52.037 0.053 0.000 1.034 198 A CB -1.019 17.993 19.000 0.021 0.000 1.057 198 A HN 0.267 nan 8.150 nan 0.000 0.507 199 G N 1.328 110.107 108.800 -0.034 0.000 2.150 199 G HA2 0.263 4.222 3.960 -0.001 0.000 0.250 199 G HA3 0.263 4.222 3.960 -0.001 0.000 0.250 199 G C -0.180 174.605 174.900 -0.192 0.000 1.179 199 G CA 0.438 45.433 45.100 -0.175 0.000 0.934 199 G HN 0.524 nan 8.290 nan 0.000 0.453 200 N N 1.037 119.638 118.700 -0.164 0.000 2.498 200 N HA 0.195 4.934 4.740 -0.001 0.000 0.287 200 N C -0.292 175.097 175.510 -0.201 0.000 1.097 200 N CA -0.646 52.318 53.050 -0.144 0.000 0.973 200 N CB 0.838 39.272 38.487 -0.089 0.000 1.153 200 N HN 0.559 nan 8.380 nan 0.000 0.472 201 N N 3.811 122.397 118.700 -0.190 0.000 2.540 201 N HA 0.318 5.058 4.740 -0.001 0.000 0.275 201 N C -2.286 173.164 175.510 -0.099 0.000 1.053 201 N CA -1.849 51.096 53.050 -0.174 0.000 0.876 201 N CB 1.788 40.135 38.487 -0.234 0.000 1.284 201 N HN 0.361 nan 8.380 nan 0.000 0.518 202 P HA -0.129 nan 4.420 nan 0.000 0.217 202 P C 0.889 178.162 177.300 -0.044 0.000 1.150 202 P CA 1.296 64.362 63.100 -0.056 0.000 0.832 202 P CB 0.297 31.968 31.700 -0.049 0.000 0.787 203 Q N -0.986 118.796 119.800 -0.029 0.000 2.224 203 Q HA 0.103 4.442 4.340 -0.001 0.000 0.203 203 Q C 1.148 177.125 176.000 -0.038 0.000 0.970 203 Q CA 0.776 56.573 55.803 -0.011 0.000 0.865 203 Q CB -0.464 28.293 28.738 0.031 0.000 0.922 203 Q HN 0.210 nan 8.270 nan 0.000 0.445 204 G N 1.158 109.927 108.800 -0.052 0.000 2.782 204 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.228 204 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.228 204 G C -0.793 173.939 174.900 -0.280 0.000 1.372 204 G CA -0.592 44.430 45.100 -0.130 0.000 0.862 204 G HN 0.319 nan 8.290 nan 0.000 0.547 205 Q N 0.450 119.918 119.800 -0.552 0.000 3.004 205 Q HA 0.273 4.613 4.340 -0.001 0.000 0.256 205 Q C 1.937 177.294 176.000 -1.071 0.000 1.387 205 Q CA 0.296 55.288 55.803 -1.352 0.000 0.962 205 Q CB 0.133 28.210 28.738 -1.102 0.000 1.676 205 Q HN 1.221 nan 8.270 nan 0.000 0.568 206 V N -2.310 117.222 119.914 -0.636 0.000 3.305 206 V HA -0.128 3.992 4.120 -0.001 0.000 0.269 206 V C 1.145 176.945 176.094 -0.491 0.000 1.157 206 V CA 0.786 62.859 62.300 -0.378 0.000 1.157 206 V CB -0.963 30.760 31.823 -0.167 0.000 0.772 206 V HN 0.803 nan 8.190 nan 0.000 0.498 207 W N 0.069 121.201 121.300 -0.280 0.000 3.211 207 W HA 0.586 5.246 4.660 -0.000 0.000 0.292 207 W C 0.437 177.060 176.519 0.172 0.000 1.268 207 W CA -0.928 56.348 57.345 -0.115 0.000 1.702 207 W CB -0.449 29.033 29.460 0.037 0.000 1.092 207 W HN 0.099 nan 8.180 nan 0.000 0.643 208 I N 1.870 122.254 120.570 -0.310 0.000 2.392 208 I HA 0.207 4.377 4.170 -0.001 0.000 0.295 208 I C 1.457 177.529 176.117 -0.075 0.000 0.985 208 I CA -0.668 60.587 61.300 -0.076 0.000 1.221 208 I CB 1.957 39.806 38.000 -0.252 0.000 1.366 208 I HN -0.165 nan 8.210 nan 0.000 0.467 209 E N 3.847 124.045 120.200 -0.004 0.000 2.106 209 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 209 E C 1.864 178.410 176.600 -0.089 0.000 0.984 209 E CA 1.284 57.632 56.400 -0.087 0.000 0.806 209 E CB 0.005 29.614 29.700 -0.152 0.000 0.750 209 E HN 0.841 nan 8.360 nan 0.000 0.458 210 G N -0.286 108.464 108.800 -0.083 0.000 3.262 210 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.228 210 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.228 210 G C 1.350 176.190 174.900 -0.101 0.000 1.197 210 G CA -0.283 44.769 45.100 -0.080 0.000 0.819 210 G HN -0.053 nan 8.290 nan 0.000 0.531 211 R N 1.065 121.485 120.500 -0.133 0.000 2.057 211 R HA -0.016 4.323 4.340 -0.001 0.000 0.229 211 R C 1.232 177.462 176.300 -0.116 0.000 1.136 211 R CA 0.702 56.706 56.100 -0.159 0.000 0.952 211 R CB -0.265 29.897 30.300 -0.229 0.000 0.848 211 R HN 0.390 nan 8.270 nan 0.000 0.430 212 E N 0.136 120.280 120.200 -0.093 0.000 2.957 212 E HA -0.250 4.099 4.350 -0.001 0.000 0.287 212 E C -0.556 176.004 176.600 -0.067 0.000 0.976 212 E CA 0.869 57.228 56.400 -0.069 0.000 0.907 212 E CB -1.631 28.032 29.700 -0.061 0.000 1.456 212 E HN 0.627 nan 8.360 nan 0.000 0.421 213 Q N -2.291 117.462 119.800 -0.079 0.000 2.465 213 Q HA -0.233 4.106 4.340 -0.001 0.000 0.248 213 Q C -0.005 175.954 176.000 -0.069 0.000 0.819 213 Q CA 1.421 57.184 55.803 -0.067 0.000 1.219 213 Q CB -1.336 27.376 28.738 -0.043 0.000 1.472 213 Q HN 0.569 nan 8.270 nan 0.000 0.630 214 Q N 0.989 120.738 119.800 -0.084 0.000 2.368 214 Q HA 0.363 4.703 4.340 -0.001 0.000 0.237 214 Q C -2.181 173.768 176.000 -0.085 0.000 0.987 214 Q CA -1.524 54.232 55.803 -0.078 0.000 0.896 214 Q CB 0.371 29.060 28.738 -0.081 0.000 1.241 214 Q HN 0.003 nan 8.270 nan 0.000 0.485 215 P HA 0.060 nan 4.420 nan 0.000 0.281 215 P C -1.474 175.779 177.300 -0.079 0.000 1.249 215 P CA -0.487 62.571 63.100 -0.071 0.000 0.810 215 P CB 0.612 32.278 31.700 -0.057 0.000 1.008 216 Q N 2.106 121.859 119.800 -0.079 0.000 2.394 216 Q HA 0.226 4.565 4.340 -0.001 0.000 0.259 216 Q C -0.559 175.406 176.000 -0.058 0.000 1.021 216 Q CA -0.785 54.977 55.803 -0.069 0.000 0.805 216 Q CB 0.658 29.365 28.738 -0.052 0.000 1.226 216 Q HN 0.261 nan 8.270 nan 0.000 0.476 217 K N 2.048 122.422 120.400 -0.044 0.000 2.109 217 K HA 0.286 4.605 4.320 -0.001 0.000 0.243 217 K C 0.094 176.699 176.600 0.008 0.000 1.006 217 K CA -0.781 55.487 56.287 -0.031 0.000 0.917 217 K CB 0.396 32.880 32.500 -0.027 0.000 1.081 217 K HN 0.665 nan 8.250 nan 0.000 0.468 218 N N -0.468 118.247 118.700 0.025 0.000 2.317 218 N HA 0.015 4.754 4.740 -0.001 0.000 0.245 218 N C 1.008 176.575 175.510 0.094 0.000 1.294 218 N CA -0.163 52.939 53.050 0.086 0.000 0.924 218 N CB 0.223 38.763 38.487 0.089 0.000 1.186 218 N HN 0.623 nan 8.380 nan 0.000 0.495 219 I N -0.925 119.736 120.570 0.151 0.000 2.226 219 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 219 I C 1.587 177.824 176.117 0.200 0.000 1.100 219 I CA 0.802 62.206 61.300 0.173 0.000 1.374 219 I CB -0.312 37.863 38.000 0.291 0.000 1.057 219 I HN 0.409 nan 8.210 nan 0.000 0.413 220 L N 0.854 122.238 121.223 0.268 0.000 2.079 220 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 220 L C 2.317 179.334 176.870 0.245 0.000 1.081 220 L CA 1.639 56.686 54.840 0.345 0.000 0.752 220 L CB -1.838 40.368 42.059 0.246 0.000 0.896 220 L HN 0.412 nan 8.230 nan 0.000 0.433 221 N N 0.312 119.086 118.700 0.124 0.000 2.322 221 N HA -0.186 4.554 4.740 -0.001 0.000 0.189 221 N C 1.760 177.282 175.510 0.021 0.000 1.012 221 N CA 1.410 54.498 53.050 0.063 0.000 0.880 221 N CB 0.058 38.559 38.487 0.024 0.000 0.967 221 N HN 0.431 nan 8.380 nan 0.000 0.439 222 G N -0.500 108.268 108.800 -0.053 0.000 2.394 222 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.215 222 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.215 222 G C 0.468 175.196 174.900 -0.286 0.000 1.165 222 G CA 0.104 45.054 45.100 -0.249 0.000 0.784 222 G HN 0.210 nan 8.290 nan 0.000 0.535 223 F N 1.378 121.363 119.950 0.058 0.000 2.380 223 F HA 0.399 4.925 4.527 -0.001 0.000 0.325 223 F C 1.320 177.146 175.800 0.043 0.000 1.136 223 F CA -0.751 57.279 58.000 0.049 0.000 1.171 223 F CB 0.489 39.522 39.000 0.055 0.000 1.230 223 F HN -0.087 nan 8.300 nan 0.000 0.554 224 T N -0.715 113.974 114.554 0.225 0.000 2.940 224 T HA 0.105 4.455 4.350 -0.001 0.000 0.309 224 T C -2.056 172.727 174.700 0.139 0.000 1.056 224 T CA -1.309 60.872 62.100 0.135 0.000 1.137 224 T CB 0.954 69.879 68.868 0.095 0.000 0.976 224 T HN 0.311 nan 8.240 nan 0.000 0.547 225 P HA -0.018 nan 4.420 nan 0.000 0.220 225 P C 1.186 178.534 177.300 0.080 0.000 1.148 225 P CA 0.770 63.926 63.100 0.093 0.000 0.803 225 P CB 0.112 31.850 31.700 0.063 0.000 0.782 226 E N -0.600 119.640 120.200 0.065 0.000 2.047 226 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 226 E C 2.046 178.672 176.600 0.044 0.000 0.987 226 E CA 0.768 57.197 56.400 0.049 0.000 0.799 226 E CB -1.432 28.291 29.700 0.039 0.000 0.752 226 E HN -0.017 nan 8.360 nan 0.000 0.449 227 V N 0.279 120.224 119.914 0.051 0.000 2.515 227 V HA -0.166 3.953 4.120 -0.001 0.000 0.250 227 V C 1.839 177.926 176.094 -0.012 0.000 1.058 227 V CA 1.066 63.376 62.300 0.017 0.000 1.064 227 V CB -0.131 31.713 31.823 0.035 0.000 0.675 227 V HN 0.209 nan 8.190 nan 0.000 0.461 228 L N 0.165 121.420 121.223 0.054 0.000 2.093 228 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 228 L C 2.519 179.485 176.870 0.160 0.000 1.085 228 L CA 2.219 57.124 54.840 0.109 0.000 0.755 228 L CB -1.129 41.049 42.059 0.199 0.000 0.904 228 L HN 0.338 nan 8.230 nan 0.000 0.435 229 A N -0.908 121.974 122.820 0.104 0.000 1.855 229 A HA -0.216 4.103 4.320 -0.001 0.000 0.215 229 A C 2.315 179.934 177.584 0.059 0.000 1.191 229 A CA 1.597 53.689 52.037 0.091 0.000 0.613 229 A CB -0.447 18.588 19.000 0.058 0.000 0.829 229 A HN 0.344 nan 8.150 nan 0.000 0.442 230 K N -0.434 119.978 120.400 0.020 0.000 2.218 230 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 230 K C 2.107 178.679 176.600 -0.045 0.000 1.046 230 K CA 1.139 57.420 56.287 -0.010 0.000 0.933 230 K CB -0.239 32.249 32.500 -0.020 0.000 0.728 230 K HN 0.495 nan 8.250 nan 0.000 0.454 231 A N 0.194 122.960 122.820 -0.090 0.000 1.871 231 A HA 0.012 4.331 4.320 -0.001 0.000 0.211 231 A C 1.623 179.064 177.584 -0.238 0.000 1.207 231 A CA 0.583 52.490 52.037 -0.218 0.000 0.620 231 A CB -0.389 18.382 19.000 -0.381 0.000 0.860 231 A HN 0.166 nan 8.150 nan 0.000 0.450 232 F N 0.019 119.935 119.950 -0.057 0.000 2.748 232 F HA 0.147 4.673 4.527 -0.002 0.000 0.299 232 F C 0.495 176.277 175.800 -0.030 0.000 1.154 232 F CA 0.804 58.779 58.000 -0.041 0.000 1.446 232 F CB -0.373 38.607 39.000 -0.033 0.000 1.112 232 F HN 0.153 nan 8.300 nan 0.000 0.584 233 K N 1.250 121.712 120.400 0.104 0.000 3.619 233 K HA -0.193 4.126 4.320 -0.001 0.000 0.275 233 K C -0.415 176.230 176.600 0.074 0.000 0.993 233 K CA 0.655 56.980 56.287 0.063 0.000 0.787 233 K CB -1.953 30.568 32.500 0.036 0.000 1.431 233 K HN 0.517 nan 8.250 nan 0.000 0.451 234 I N -3.473 117.144 120.570 0.079 0.000 3.354 234 I HA 0.463 4.633 4.170 -0.001 0.000 0.316 234 I C -0.826 175.314 176.117 0.037 0.000 1.182 234 I CA -1.494 59.837 61.300 0.053 0.000 0.942 234 I CB 1.719 39.747 38.000 0.048 0.000 1.299 234 I HN -0.134 nan 8.210 nan 0.000 0.473 235 D N 1.582 121.995 120.400 0.021 0.000 2.414 235 D HA 0.194 4.833 4.640 -0.001 0.000 0.242 235 D C 1.083 177.395 176.300 0.021 0.000 1.129 235 D CA -0.440 53.570 54.000 0.016 0.000 0.885 235 D CB 1.695 42.499 40.800 0.006 0.000 1.198 235 D HN 0.347 nan 8.370 nan 0.000 0.437 236 V N 1.920 121.847 119.914 0.022 0.000 2.332 236 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 236 V C 2.363 178.469 176.094 0.020 0.000 1.055 236 V CA 1.766 64.082 62.300 0.027 0.000 1.038 236 V CB -0.366 31.472 31.823 0.025 0.000 0.651 236 V HN 0.488 nan 8.190 nan 0.000 0.450 237 R N 0.218 120.724 120.500 0.011 0.000 2.112 237 R HA -0.179 4.161 4.340 -0.001 0.000 0.242 237 R C 2.393 178.692 176.300 -0.001 0.000 1.137 237 R CA 2.440 58.542 56.100 0.004 0.000 0.944 237 R CB -1.416 28.884 30.300 -0.000 0.000 0.857 237 R HN 0.577 nan 8.270 nan 0.000 0.435 238 T N 0.299 114.849 114.554 -0.006 0.000 2.746 238 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 238 T C 1.846 176.532 174.700 -0.023 0.000 1.039 238 T CA 1.362 63.449 62.100 -0.021 0.000 1.142 238 T CB -0.483 68.368 68.868 -0.029 0.000 0.866 238 T HN 0.412 nan 8.240 nan 0.000 0.444 239 A N 2.045 124.866 122.820 0.003 0.000 1.851 239 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 239 A C 2.318 179.919 177.584 0.029 0.000 1.195 239 A CA 1.856 53.909 52.037 0.027 0.000 0.622 239 A CB -0.887 18.155 19.000 0.070 0.000 0.831 239 A HN 0.600 nan 8.150 nan 0.000 0.444 240 Q N -0.590 119.226 119.800 0.028 0.000 2.173 240 Q HA -0.276 4.063 4.340 -0.001 0.000 0.208 240 Q C 2.167 178.173 176.000 0.011 0.000 0.989 240 Q CA 1.727 57.545 55.803 0.025 0.000 0.872 240 Q CB -0.353 28.396 28.738 0.018 0.000 0.909 240 Q HN 0.760 nan 8.270 nan 0.000 0.420 241 Q N 0.305 120.102 119.800 -0.005 0.000 2.291 241 Q HA -0.061 4.278 4.340 -0.001 0.000 0.205 241 Q C 2.095 178.080 176.000 -0.025 0.000 0.970 241 Q CA 0.685 56.477 55.803 -0.018 0.000 0.876 241 Q CB -0.028 28.694 28.738 -0.027 0.000 0.935 241 Q HN 0.469 nan 8.270 nan 0.000 0.455 242 L N 0.316 121.522 121.223 -0.028 0.000 2.362 242 L HA -0.177 4.162 4.340 -0.001 0.000 0.219 242 L C 1.951 178.828 176.870 0.010 0.000 1.134 242 L CA 0.945 55.765 54.840 -0.033 0.000 0.807 242 L CB -0.229 41.796 42.059 -0.057 0.000 0.927 242 L HN 0.226 nan 8.230 nan 0.000 0.447 243 Q N -0.106 119.709 119.800 0.024 0.000 2.425 243 Q HA 0.012 4.351 4.340 -0.001 0.000 0.204 243 Q C -0.022 175.985 176.000 0.012 0.000 0.933 243 Q CA -0.126 55.700 55.803 0.037 0.000 0.939 243 Q CB 0.082 28.848 28.738 0.046 0.000 1.044 243 Q HN 0.471 nan 8.270 nan 0.000 0.513 244 N N 2.077 120.775 118.700 -0.004 0.000 2.698 244 N HA -0.219 4.520 4.740 -0.001 0.000 0.258 244 N C -1.085 174.412 175.510 -0.022 0.000 0.978 244 N CA -0.131 52.908 53.050 -0.019 0.000 0.777 244 N CB -0.501 37.968 38.487 -0.029 0.000 0.907 244 N HN 0.355 nan 8.380 nan 0.000 0.543 245 Q N 0.745 120.535 119.800 -0.015 0.000 2.286 245 Q HA 0.077 4.416 4.340 -0.001 0.000 0.267 245 Q C 0.470 176.455 176.000 -0.024 0.000 1.028 245 Q CA 0.020 55.812 55.803 -0.018 0.000 0.901 245 Q CB 0.699 29.430 28.738 -0.011 0.000 1.183 245 Q HN 0.189 nan 8.270 nan 0.000 0.392 246 Q N 0.002 119.784 119.800 -0.030 0.000 2.480 246 Q HA -0.234 4.105 4.340 -0.001 0.000 0.265 246 Q C -0.937 175.042 176.000 -0.035 0.000 1.072 246 Q CA 1.228 57.012 55.803 -0.032 0.000 1.018 246 Q CB -1.391 27.332 28.738 -0.025 0.000 1.433 246 Q HN 0.706 nan 8.270 nan 0.000 0.513 247 D N -0.611 119.765 120.400 -0.040 0.000 2.401 247 D HA 0.137 4.776 4.640 -0.001 0.000 0.254 247 D C 0.583 176.850 176.300 -0.056 0.000 1.192 247 D CA 0.218 54.190 54.000 -0.046 0.000 0.885 247 D CB 0.597 41.366 40.800 -0.052 0.000 1.147 247 D HN 0.180 nan 8.370 nan 0.000 0.478 248 N N 2.212 120.881 118.700 -0.051 0.000 2.282 248 N HA 0.113 4.853 4.740 -0.001 0.000 0.185 248 N C 1.289 176.761 175.510 -0.063 0.000 1.099 248 N CA -0.138 52.880 53.050 -0.054 0.000 0.878 248 N CB 0.296 38.759 38.487 -0.041 0.000 0.993 248 N HN 0.319 nan 8.380 nan 0.000 0.481 249 R N 0.348 120.810 120.500 -0.064 0.000 2.153 249 R HA -0.074 4.265 4.340 -0.001 0.000 0.252 249 R C 1.161 177.401 176.300 -0.099 0.000 1.158 249 R CA 1.207 57.264 56.100 -0.072 0.000 0.975 249 R CB -0.434 29.825 30.300 -0.069 0.000 0.871 249 R HN 0.275 nan 8.270 nan 0.000 0.450 250 G N -0.333 108.392 108.800 -0.126 0.000 2.542 250 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.235 250 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.235 250 G C 0.076 174.833 174.900 -0.237 0.000 1.286 250 G CA 0.118 45.108 45.100 -0.185 0.000 0.904 250 G HN 0.363 nan 8.290 nan 0.000 0.577 251 N N -0.336 118.166 118.700 -0.331 0.000 2.409 251 N HA 0.103 4.843 4.740 -0.001 0.000 0.174 251 N C 0.806 176.102 175.510 -0.356 0.000 1.037 251 N CA 0.357 53.155 53.050 -0.420 0.000 0.898 251 N CB 0.090 38.172 38.487 -0.675 0.000 1.010 251 N HN 0.510 nan 8.380 nan 0.000 0.445 252 I N 3.386 123.798 120.570 -0.263 0.000 2.282 252 I HA 0.252 4.421 4.170 -0.001 0.000 0.290 252 I C -0.090 175.975 176.117 -0.086 0.000 1.090 252 I CA -0.566 60.649 61.300 -0.141 0.000 1.231 252 I CB 0.591 38.539 38.000 -0.087 0.000 1.434 252 I HN 0.031 nan 8.210 nan 0.000 0.487 253 I N 2.442 122.974 120.570 -0.063 0.000 2.577 253 I HA 0.617 4.786 4.170 -0.001 0.000 0.305 253 I C 0.240 176.342 176.117 -0.025 0.000 0.986 253 I CA -1.056 60.214 61.300 -0.049 0.000 1.189 253 I CB 1.132 39.101 38.000 -0.053 0.000 1.355 253 I HN 0.389 nan 8.210 nan 0.000 0.476 254 R N 3.507 123.993 120.500 -0.023 0.000 2.537 254 R HA 0.405 4.744 4.340 -0.001 0.000 0.280 254 R C -0.892 175.406 176.300 -0.003 0.000 1.058 254 R CA -0.095 55.999 56.100 -0.009 0.000 1.057 254 R CB 0.674 30.969 30.300 -0.009 0.000 0.973 254 R HN 0.634 nan 8.270 nan 0.000 0.438 255 V N 4.012 123.936 119.914 0.018 0.000 2.904 255 V HA 0.222 4.341 4.120 -0.001 0.000 0.305 255 V C -0.084 176.022 176.094 0.020 0.000 1.067 255 V CA -0.485 61.815 62.300 0.000 0.000 1.044 255 V CB 1.628 33.419 31.823 -0.054 0.000 1.050 255 V HN 0.642 nan 8.190 nan 0.000 0.475 256 Q N 1.446 121.257 119.800 0.018 0.000 2.322 256 Q HA 0.623 4.963 4.340 -0.001 0.000 0.265 256 Q C 0.535 176.556 176.000 0.035 0.000 0.985 256 Q CA 0.810 56.626 55.803 0.022 0.000 0.849 256 Q CB 1.110 29.853 28.738 0.008 0.000 1.274 256 Q HN 1.070 nan 8.270 nan 0.000 0.449 257 G N 4.541 113.364 108.800 0.040 0.000 2.561 257 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.289 257 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.289 257 G C -1.990 172.949 174.900 0.065 0.000 1.169 257 G CA -0.378 44.748 45.100 0.043 0.000 0.980 257 G HN 0.589 nan 8.290 nan 0.000 0.550 258 P HA 0.508 nan 4.420 nan 0.000 0.276 258 P C -0.764 176.589 177.300 0.088 0.000 1.243 258 P CA 0.036 63.168 63.100 0.052 0.000 0.768 258 P CB 0.435 32.140 31.700 0.008 0.000 0.856 259 F N 2.220 122.102 119.950 -0.114 0.000 2.739 259 F HA 0.153 4.679 4.527 -0.001 0.000 0.345 259 F C 0.516 176.226 175.800 -0.150 0.000 1.373 259 F CA -0.481 57.381 58.000 -0.229 0.000 1.160 259 F CB 0.372 39.077 39.000 -0.493 0.000 1.137 259 F HN 0.178 nan 8.300 nan 0.000 0.524 260 S N 0.034 115.613 115.700 -0.202 0.000 4.087 260 S HA 0.161 4.630 4.470 -0.001 0.000 0.213 260 S C 0.993 175.459 174.600 -0.222 0.000 1.415 260 S CA -0.442 57.673 58.200 -0.143 0.000 0.893 260 S CB 0.174 63.336 63.200 -0.062 0.000 1.529 260 S HN 0.235 nan 8.310 nan 0.000 0.457 261 V N 2.414 122.122 119.914 -0.344 0.000 2.273 261 V HA 0.035 4.155 4.120 -0.001 0.000 0.242 261 V C 1.374 177.487 176.094 0.032 0.000 1.035 261 V CA 0.942 63.047 62.300 -0.325 0.000 1.013 261 V CB -0.322 31.179 31.823 -0.536 0.000 0.652 261 V HN 0.779 nan 8.190 nan 0.000 0.452 262 I N 1.515 122.122 120.570 0.062 0.000 2.680 262 I HA -0.011 4.158 4.170 -0.001 0.000 0.286 262 I C 1.272 177.435 176.117 0.077 0.000 1.144 262 I CA 0.597 61.975 61.300 0.130 0.000 1.370 262 I CB -0.119 37.965 38.000 0.140 0.000 1.420 262 I HN 0.303 nan 8.210 nan 0.000 0.540 263 R N 4.855 125.384 120.500 0.049 0.000 3.901 263 R HA 0.315 4.654 4.340 -0.001 0.000 0.145 263 R C -1.370 174.903 176.300 -0.046 0.000 1.166 263 R CA -0.001 56.099 56.100 0.000 0.000 1.031 263 R CB -1.457 28.850 30.300 0.012 0.000 1.380 263 R HN 0.440 nan 8.270 nan 0.000 0.464 281 T N 1.157 115.635 114.554 -0.125 0.000 3.326 281 T HA 0.581 4.930 4.350 -0.001 0.000 0.274 281 T C -0.033 174.641 174.700 -0.042 0.000 1.608 281 T CA -0.602 61.454 62.100 -0.074 0.000 1.433 281 T CB -0.199 68.646 68.868 -0.038 0.000 1.034 281 T HN 0.187 nan 8.240 nan 0.000 0.694 282 I N 0.785 121.317 120.570 -0.063 0.000 2.698 282 I HA 0.281 4.450 4.170 -0.001 0.000 0.276 282 I C 0.366 176.459 176.117 -0.040 0.000 1.166 282 I CA -0.875 60.413 61.300 -0.021 0.000 1.101 282 I CB -0.100 37.923 38.000 0.037 0.000 1.305 282 I HN 0.403 nan 8.210 nan 0.000 0.526 283 c N 1.558 120.137 118.600 -0.035 0.000 2.791 283 c HA 0.133 4.702 4.570 -0.001 0.000 0.270 283 c C 2.159 176.241 174.090 -0.014 0.000 1.257 283 c CA 0.361 56.670 56.329 -0.032 0.000 1.699 283 c CB -0.560 41.931 42.510 -0.033 0.000 1.904 283 c HN 0.773 nan 8.230 nan 0.000 0.603 284 S N 0.942 116.638 115.700 -0.006 0.000 2.783 284 S HA 0.351 4.820 4.470 -0.001 0.000 0.205 284 S C 1.219 175.825 174.600 0.010 0.000 0.910 284 S CA 0.371 58.572 58.200 0.001 0.000 0.861 284 S CB -0.755 62.447 63.200 0.002 0.000 0.830 284 S HN 0.544 nan 8.310 nan 0.000 0.630 285 A N 2.163 124.996 122.820 0.021 0.000 2.614 285 A HA 0.153 4.472 4.320 -0.001 0.000 0.231 285 A C 0.475 178.077 177.584 0.030 0.000 1.076 285 A CA 0.267 52.322 52.037 0.030 0.000 0.767 285 A CB -0.190 18.839 19.000 0.048 0.000 1.012 285 A HN 0.438 nan 8.150 nan 0.000 0.512 286 R N 0.070 120.586 120.500 0.028 0.000 2.643 286 R HA 0.263 4.602 4.340 -0.001 0.000 0.270 286 R C 0.053 176.372 176.300 0.032 0.000 1.061 286 R CA 0.184 56.298 56.100 0.022 0.000 1.107 286 R CB 0.280 30.589 30.300 0.016 0.000 0.999 286 R HN 0.722 nan 8.270 nan 0.000 0.460 287 C N 1.358 120.672 119.300 0.024 0.000 3.336 287 C HA 0.276 4.735 4.460 -0.001 0.000 0.291 287 C C -0.160 174.843 174.990 0.021 0.000 1.363 287 C CA -0.094 58.944 59.018 0.032 0.000 1.737 287 C CB 0.152 27.910 27.740 0.031 0.000 2.274 287 C HN 0.743 nan 8.230 nan 0.000 0.663 288 T N 0.546 115.106 114.554 0.010 0.000 2.907 288 T HA 0.603 4.952 4.350 -0.001 0.000 0.292 288 T C -1.589 173.112 174.700 0.003 0.000 1.043 288 T CA -0.124 61.978 62.100 0.003 0.000 1.003 288 T CB 2.254 71.115 68.868 -0.011 0.000 1.084 288 T HN 0.225 nan 8.240 nan 0.000 0.483 289 D N 0.796 121.197 120.400 0.001 0.000 2.745 289 D HA 0.195 4.835 4.640 -0.001 0.000 0.221 289 D C -1.442 174.853 176.300 -0.009 0.000 1.237 289 D CA -0.512 53.486 54.000 -0.004 0.000 0.781 289 D CB 1.331 42.134 40.800 0.004 0.000 1.575 289 D HN 0.316 nan 8.370 nan 0.000 0.482 290 N N 3.709 122.395 118.700 -0.023 0.000 2.425 290 N HA 0.266 5.005 4.740 -0.001 0.000 0.268 290 N C 0.330 175.828 175.510 -0.021 0.000 0.991 290 N CA -0.254 52.776 53.050 -0.032 0.000 0.931 290 N CB 1.225 39.681 38.487 -0.052 0.000 1.130 290 N HN 0.493 nan 8.380 nan 0.000 0.493 291 L N 1.602 122.840 121.223 0.024 0.000 2.607 291 L HA 0.192 4.531 4.340 -0.001 0.000 0.228 291 L C 0.485 177.368 176.870 0.022 0.000 1.123 291 L CA 0.108 54.967 54.840 0.030 0.000 0.890 291 L CB 0.157 42.261 42.059 0.074 0.000 1.103 291 L HN 0.344 nan 8.230 nan 0.000 0.468 292 D N 0.309 120.710 120.400 0.001 0.000 2.325 292 D HA -0.012 4.628 4.640 -0.001 0.000 0.234 292 D C 0.106 176.246 176.300 -0.266 0.000 1.122 292 D CA 0.453 54.430 54.000 -0.038 0.000 0.850 292 D CB 0.029 40.842 40.800 0.023 0.000 0.921 292 D HN 0.103 nan 8.370 nan 0.000 0.513 293 D N 0.024 120.251 120.400 -0.288 0.000 2.359 293 D HA 0.140 4.779 4.640 -0.001 0.000 0.230 293 D C -1.852 174.117 176.300 -0.552 0.000 1.118 293 D CA -2.155 51.632 54.000 -0.355 0.000 0.844 293 D CB 1.682 42.356 40.800 -0.211 0.000 1.059 293 D HN -0.098 nan 8.370 nan 0.000 0.493 294 P HA 0.040 nan 4.420 nan 0.000 0.242 294 P C 0.427 177.328 177.300 -0.665 0.000 1.197 294 P CA 0.427 62.870 63.100 -1.095 0.000 0.765 294 P CB 0.462 31.277 31.700 -1.476 0.000 0.936 295 S N -1.300 114.173 115.700 -0.379 0.000 2.511 295 S HA 0.125 4.594 4.470 -0.001 0.000 0.214 295 S C 1.018 175.558 174.600 -0.099 0.000 0.997 295 S CA 0.070 58.171 58.200 -0.165 0.000 0.908 295 S CB -0.336 62.793 63.200 -0.118 0.000 0.803 295 S HN 0.236 nan 8.310 nan 0.000 0.504 296 N N 1.193 119.814 118.700 -0.132 0.000 2.235 296 N HA 0.415 5.154 4.740 -0.001 0.000 0.231 296 N C 0.008 175.478 175.510 -0.067 0.000 1.177 296 N CA -0.127 52.876 53.050 -0.078 0.000 0.874 296 N CB 0.746 39.188 38.487 -0.074 0.000 1.097 296 N HN 0.260 nan 8.380 nan 0.000 0.518 297 A N 0.012 122.783 122.820 -0.082 0.000 2.249 297 A HA 0.253 4.572 4.320 -0.001 0.000 0.281 297 A C 0.450 178.049 177.584 0.025 0.000 1.127 297 A CA -0.184 51.838 52.037 -0.025 0.000 0.833 297 A CB 0.445 19.441 19.000 -0.006 0.000 1.140 297 A HN 0.055 nan 8.150 nan 0.000 0.502 298 D N -1.313 119.113 120.400 0.044 0.000 2.144 298 D HA 0.112 4.751 4.640 -0.001 0.000 0.207 298 D C 0.416 176.756 176.300 0.067 0.000 0.970 298 D CA 1.557 55.584 54.000 0.044 0.000 0.853 298 D CB 0.055 40.872 40.800 0.028 0.000 1.007 298 D HN 0.292 nan 8.370 nan 0.000 0.469 299 V N 0.109 120.080 119.914 0.096 0.000 2.588 299 V HA 0.476 4.595 4.120 -0.001 0.000 0.304 299 V C -2.024 174.202 176.094 0.220 0.000 1.042 299 V CA -0.895 61.476 62.300 0.118 0.000 0.877 299 V CB 1.855 33.727 31.823 0.082 0.000 0.996 299 V HN 0.149 nan 8.190 nan 0.000 0.425 300 Y N 6.760 127.094 120.300 0.057 0.000 2.535 300 Y HA 0.553 5.102 4.550 -0.001 0.000 0.341 300 Y C -0.464 175.471 175.900 0.059 0.000 1.041 300 Y CA -1.387 56.761 58.100 0.081 0.000 1.307 300 Y CB 1.149 39.640 38.460 0.051 0.000 1.095 300 Y HN 0.656 nan 8.280 nan 0.000 0.534 301 K N 7.747 128.111 120.400 -0.061 0.000 2.292 301 K HA 0.302 4.621 4.320 -0.001 0.000 0.270 301 K C -2.353 174.112 176.600 -0.225 0.000 1.062 301 K CA -1.758 54.411 56.287 -0.197 0.000 0.916 301 K CB 1.608 34.066 32.500 -0.069 0.000 1.166 301 K HN 0.312 nan 8.250 nan 0.000 0.458 302 P HA -0.180 nan 4.420 nan 0.000 0.220 302 P C 0.723 178.012 177.300 -0.018 0.000 1.148 302 P CA 1.100 64.080 63.100 -0.201 0.000 0.803 302 P CB 0.301 31.854 31.700 -0.244 0.000 0.782 303 Q N -1.262 118.517 119.800 -0.035 0.000 2.133 303 Q HA -0.173 4.166 4.340 -0.001 0.000 0.208 303 Q C 1.625 177.646 176.000 0.036 0.000 0.991 303 Q CA 1.481 57.301 55.803 0.029 0.000 0.867 303 Q CB -0.673 28.104 28.738 0.065 0.000 0.911 303 Q HN 0.225 nan 8.270 nan 0.000 0.417 304 L N -3.040 118.187 121.223 0.007 0.000 2.519 304 L HA 0.449 4.788 4.340 -0.001 0.000 0.194 304 L C 0.886 177.793 176.870 0.062 0.000 1.072 304 L CA 1.559 56.393 54.840 -0.010 0.000 0.845 304 L CB 0.219 42.221 42.059 -0.095 0.000 1.138 304 L HN 0.280 nan 8.230 nan 0.000 0.487 305 G N -1.862 107.007 108.800 0.115 0.000 2.359 305 G HA2 0.251 4.210 3.960 -0.001 0.000 0.293 305 G HA3 0.251 4.210 3.960 -0.001 0.000 0.293 305 G C -2.010 173.051 174.900 0.268 0.000 1.300 305 G CA -0.219 44.979 45.100 0.163 0.000 0.888 305 G HN 0.117 nan 8.290 nan 0.000 0.541 306 Y N -1.073 119.310 120.300 0.139 0.000 2.485 306 Y HA 0.882 5.431 4.550 -0.001 0.000 0.345 306 Y C -0.412 175.463 175.900 -0.042 0.000 0.998 306 Y CA -1.853 56.301 58.100 0.091 0.000 1.059 306 Y CB 1.772 40.222 38.460 -0.017 0.000 1.234 306 Y HN 0.515 nan 8.280 nan 0.000 0.461 307 I N 3.953 124.586 120.570 0.104 0.000 2.439 307 I HA 0.361 4.530 4.170 -0.001 0.000 0.283 307 I C -0.571 175.574 176.117 0.046 0.000 1.023 307 I CA -0.629 60.651 61.300 -0.033 0.000 1.100 307 I CB 1.848 39.842 38.000 -0.010 0.000 1.238 307 I HN 0.852 nan 8.210 nan 0.000 0.445 308 S N 4.169 119.885 115.700 0.027 0.000 2.621 308 S HA 0.748 5.218 4.470 -0.001 0.000 0.302 308 S C -0.449 174.114 174.600 -0.062 0.000 1.093 308 S CA -0.377 57.826 58.200 0.005 0.000 1.017 308 S CB 2.348 65.558 63.200 0.017 0.000 1.077 308 S HN 0.491 nan 8.310 nan 0.000 0.517 309 T N 2.339 116.864 114.554 -0.049 0.000 2.912 309 T HA 0.456 4.805 4.350 -0.001 0.000 0.299 309 T C -1.308 173.362 174.700 -0.050 0.000 1.052 309 T CA -0.619 61.442 62.100 -0.065 0.000 0.996 309 T CB 1.273 70.109 68.868 -0.053 0.000 1.070 309 T HN 0.681 nan 8.240 nan 0.000 0.465 310 L N 4.049 125.236 121.223 -0.060 0.000 2.335 310 L HA 0.460 4.799 4.340 -0.001 0.000 0.268 310 L C -0.088 176.750 176.870 -0.053 0.000 1.037 310 L CA -0.342 54.474 54.840 -0.039 0.000 0.895 310 L CB 0.099 42.143 42.059 -0.024 0.000 1.266 310 L HN 0.663 nan 8.230 nan 0.000 0.439 311 N N -0.081 118.582 118.700 -0.062 0.000 2.434 311 N HA 0.091 4.830 4.740 -0.001 0.000 0.266 311 N C 1.201 176.642 175.510 -0.115 0.000 1.223 311 N CA -0.007 52.966 53.050 -0.129 0.000 0.972 311 N CB 1.315 39.681 38.487 -0.201 0.000 1.207 311 N HN 0.503 nan 8.380 nan 0.000 0.525 312 S N -0.184 115.397 115.700 -0.198 0.000 2.469 312 S HA -0.156 4.313 4.470 -0.001 0.000 0.238 312 S C 1.326 175.927 174.600 0.002 0.000 0.998 312 S CA 0.952 59.073 58.200 -0.131 0.000 0.957 312 S CB -0.381 62.714 63.200 -0.177 0.000 0.764 312 S HN 0.525 nan 8.310 nan 0.000 0.514 313 Y N 2.658 122.935 120.300 -0.039 0.000 2.220 313 Y HA 0.032 4.582 4.550 -0.001 0.000 0.291 313 Y C 2.341 178.225 175.900 -0.026 0.000 1.129 313 Y CA 0.041 58.122 58.100 -0.032 0.000 1.161 313 Y CB -1.007 37.437 38.460 -0.026 0.000 0.997 313 Y HN 0.316 nan 8.280 nan 0.000 0.522 314 D N -0.145 120.330 120.400 0.125 0.000 2.077 314 D HA -0.089 4.551 4.640 -0.001 0.000 0.196 314 D C 0.485 176.809 176.300 0.041 0.000 0.986 314 D CA 1.120 55.157 54.000 0.063 0.000 0.829 314 D CB -0.042 40.776 40.800 0.031 0.000 0.983 314 D HN 0.163 nan 8.370 nan 0.000 0.453 315 L N 1.648 122.888 121.223 0.027 0.000 2.387 315 L HA 0.183 4.522 4.340 -0.001 0.000 0.259 315 L C -1.866 175.013 176.870 0.015 0.000 1.050 315 L CA -1.576 53.278 54.840 0.024 0.000 0.922 315 L CB 2.286 44.358 42.059 0.023 0.000 1.280 315 L HN -0.222 nan 8.230 nan 0.000 0.449 316 P HA -0.179 nan 4.420 nan 0.000 0.222 316 P C 1.505 178.769 177.300 -0.060 0.000 1.142 316 P CA 0.827 63.920 63.100 -0.011 0.000 0.788 316 P CB 0.330 32.040 31.700 0.016 0.000 0.767 317 I N -0.919 119.668 120.570 0.027 0.000 2.493 317 I HA -0.155 4.014 4.170 -0.001 0.000 0.254 317 I C 1.801 177.955 176.117 0.063 0.000 1.160 317 I CA 1.110 62.484 61.300 0.124 0.000 1.445 317 I CB -0.758 37.363 38.000 0.201 0.000 1.086 317 I HN -0.138 nan 8.210 nan 0.000 0.433 318 L N -0.126 121.093 121.223 -0.006 0.000 2.349 318 L HA -0.221 4.118 4.340 -0.001 0.000 0.220 318 L C 2.538 179.338 176.870 -0.117 0.000 1.130 318 L CA 0.999 55.821 54.840 -0.030 0.000 0.791 318 L CB -0.881 41.156 42.059 -0.037 0.000 0.918 318 L HN 0.272 nan 8.230 nan 0.000 0.444 319 R N 0.346 120.677 120.500 -0.282 0.000 2.139 319 R HA -0.217 4.123 4.340 -0.001 0.000 0.243 319 R C 2.006 178.085 176.300 -0.368 0.000 1.145 319 R CA 1.867 57.715 56.100 -0.420 0.000 0.976 319 R CB -0.115 29.779 30.300 -0.676 0.000 0.866 319 R HN 0.243 nan 8.270 nan 0.000 0.449 320 F N -0.464 119.525 119.950 0.066 0.000 2.317 320 F HA 0.062 4.589 4.527 -0.001 0.000 0.290 320 F C 1.806 177.571 175.800 -0.057 0.000 1.075 320 F CA 0.107 58.146 58.000 0.064 0.000 1.380 320 F CB -0.619 38.507 39.000 0.210 0.000 1.093 320 F HN -0.093 nan 8.300 nan 0.000 0.524 321 L N 0.561 121.821 121.223 0.061 0.000 2.349 321 L HA -0.096 4.243 4.340 -0.001 0.000 0.220 321 L C 0.671 177.516 176.870 -0.041 0.000 1.130 321 L CA 0.820 55.614 54.840 -0.076 0.000 0.791 321 L CB -0.970 41.055 42.059 -0.056 0.000 0.918 321 L HN 0.136 nan 8.230 nan 0.000 0.444 322 R N -0.710 119.786 120.500 -0.007 0.000 3.251 322 R HA -0.196 4.143 4.340 -0.001 0.000 0.249 322 R C -0.810 175.485 176.300 -0.009 0.000 0.949 322 R CA 0.539 56.639 56.100 -0.001 0.000 0.645 322 R CB -2.899 27.420 30.300 0.032 0.000 1.065 322 R HN 0.339 nan 8.270 nan 0.000 0.452 323 L N -0.500 120.715 121.223 -0.013 0.000 2.493 323 L HA 0.491 4.830 4.340 -0.001 0.000 0.265 323 L C 0.119 176.995 176.870 0.010 0.000 0.954 323 L CA -0.673 54.172 54.840 0.008 0.000 0.844 323 L CB 2.399 44.464 42.059 0.011 0.000 1.302 323 L HN 0.282 nan 8.230 nan 0.000 0.405 324 S N 2.120 117.831 115.700 0.018 0.000 2.677 324 S HA 0.983 5.452 4.470 -0.001 0.000 0.304 324 S C -0.970 173.631 174.600 0.003 0.000 1.108 324 S CA -0.016 58.178 58.200 -0.010 0.000 0.944 324 S CB 2.309 65.480 63.200 -0.047 0.000 1.127 324 S HN 0.813 nan 8.310 nan 0.000 0.511 325 A N 1.035 123.817 122.820 -0.063 0.000 2.566 325 A HA 0.859 5.178 4.320 -0.001 0.000 0.292 325 A C -1.539 175.918 177.584 -0.213 0.000 1.112 325 A CA -0.787 51.136 52.037 -0.190 0.000 0.707 325 A CB 1.444 20.288 19.000 -0.260 0.000 1.302 325 A HN 1.371 nan 8.150 nan 0.000 0.409 326 L N 0.526 121.558 121.223 -0.319 0.000 2.455 326 L HA 0.891 5.230 4.340 -0.001 0.000 0.264 326 L C -1.097 175.496 176.870 -0.462 0.000 0.968 326 L CA -0.666 54.005 54.840 -0.282 0.000 0.827 326 L CB 1.936 43.890 42.059 -0.174 0.000 1.317 326 L HN 0.845 nan 8.230 nan 0.000 0.407 327 R N 3.430 123.653 120.500 -0.461 0.000 2.480 327 R HA 0.804 5.143 4.340 -0.001 0.000 0.306 327 R C -1.040 174.752 176.300 -0.847 0.000 0.958 327 R CA -0.163 55.553 56.100 -0.641 0.000 0.861 327 R CB 1.895 31.990 30.300 -0.340 0.000 1.171 327 R HN 0.747 nan 8.270 nan 0.000 0.445 328 G N 1.009 108.867 108.800 -1.571 0.000 2.513 328 G HA2 0.498 4.457 3.960 -0.001 0.000 0.317 328 G HA3 0.498 4.457 3.960 -0.001 0.000 0.317 328 G C -1.396 172.553 174.900 -1.585 0.000 1.277 328 G CA -0.525 43.312 45.100 -2.105 0.000 0.955 328 G HN 0.484 nan 8.290 nan 0.000 0.484 329 S N 1.646 116.675 115.700 -1.118 0.000 2.789 329 S HA 0.623 5.092 4.470 -0.001 0.000 0.286 329 S C -0.449 173.972 174.600 -0.299 0.000 1.153 329 S CA -0.769 57.013 58.200 -0.696 0.000 1.084 329 S CB -0.023 62.594 63.200 -0.971 0.000 1.036 329 S HN 0.879 nan 8.310 nan 0.000 0.484 330 I N 2.678 123.303 120.570 0.092 0.000 2.828 330 I HA 0.743 4.913 4.170 -0.001 0.000 0.302 330 I C -0.416 175.811 176.117 0.184 0.000 1.101 330 I CA -1.331 60.072 61.300 0.171 0.000 1.031 330 I CB 2.121 40.293 38.000 0.287 0.000 1.231 330 I HN 0.595 nan 8.210 nan 0.000 0.427 331 R N 2.854 123.430 120.500 0.127 0.000 2.700 331 R HA 0.441 4.780 4.340 -0.001 0.000 0.253 331 R C -0.299 176.056 176.300 0.092 0.000 1.091 331 R CA -0.770 55.397 56.100 0.112 0.000 1.104 331 R CB 0.714 31.070 30.300 0.092 0.000 1.202 331 R HN 0.790 nan 8.270 nan 0.000 0.532 332 Q N 0.546 120.392 119.800 0.076 0.000 2.375 332 Q HA -0.206 4.133 4.340 -0.001 0.000 0.344 332 Q C -0.060 175.963 176.000 0.037 0.000 1.169 332 Q CA 1.206 57.039 55.803 0.050 0.000 1.035 332 Q CB 0.234 28.998 28.738 0.043 0.000 1.222 332 Q HN 0.804 nan 8.270 nan 0.000 0.412 333 N N -0.786 117.921 118.700 0.013 0.000 2.753 333 N HA -0.307 4.433 4.740 -0.001 0.000 0.241 333 N C -0.552 174.961 175.510 0.005 0.000 1.054 333 N CA 1.081 54.134 53.050 0.006 0.000 0.947 333 N CB -1.252 37.250 38.487 0.025 0.000 1.141 333 N HN 0.664 nan 8.380 nan 0.000 0.598 334 A N 0.890 123.714 122.820 0.007 0.000 2.540 334 A HA 0.309 4.628 4.320 -0.001 0.000 0.239 334 A C 0.635 178.204 177.584 -0.025 0.000 1.061 334 A CA 0.360 52.386 52.037 -0.018 0.000 0.758 334 A CB 0.191 19.200 19.000 0.015 0.000 0.991 334 A HN 0.385 nan 8.150 nan 0.000 0.502 335 M N 3.436 123.013 119.600 -0.038 0.000 2.465 335 M HA 0.590 5.069 4.480 -0.001 0.000 0.316 335 M C -1.664 174.621 176.300 -0.024 0.000 1.121 335 M CA -0.595 54.681 55.300 -0.039 0.000 0.934 335 M CB 1.903 34.487 32.600 -0.027 0.000 1.692 335 M HN 0.313 nan 8.290 nan 0.000 0.444 336 V N 5.981 125.875 119.914 -0.034 0.000 2.348 336 V HA 0.292 4.411 4.120 -0.001 0.000 0.270 336 V C 0.222 176.310 176.094 -0.011 0.000 1.037 336 V CA -0.684 61.615 62.300 -0.002 0.000 0.872 336 V CB 0.848 32.672 31.823 0.002 0.000 1.002 336 V HN 0.851 nan 8.190 nan 0.000 0.464 337 L N 7.403 128.627 121.223 0.001 0.000 2.593 337 L HA 0.063 4.403 4.340 -0.001 0.000 0.287 337 L C -1.888 174.987 176.870 0.009 0.000 1.243 337 L CA -1.089 53.753 54.840 0.003 0.000 0.890 337 L CB 0.064 42.125 42.059 0.003 0.000 1.134 337 L HN 0.420 nan 8.230 nan 0.000 0.502 338 P HA -0.105 nan 4.420 nan 0.000 0.257 338 P C -1.070 176.268 177.300 0.064 0.000 1.162 338 P CA 0.569 63.697 63.100 0.048 0.000 0.762 338 P CB 0.190 31.926 31.700 0.060 0.000 0.753 339 Q N 3.280 123.127 119.800 0.078 0.000 2.456 339 Q HA 0.741 5.080 4.340 -0.001 0.000 0.283 339 Q C -1.580 174.530 176.000 0.183 0.000 1.084 339 Q CA -1.080 54.750 55.803 0.046 0.000 0.801 339 Q CB 2.016 30.739 28.738 -0.025 0.000 1.434 339 Q HN 0.456 nan 8.270 nan 0.000 0.419 340 W N 0.844 122.163 121.300 0.031 0.000 3.032 340 W HA 0.580 5.239 4.660 -0.001 0.000 0.335 340 W C -1.692 174.849 176.519 0.037 0.000 1.154 340 W CA -0.762 56.609 57.345 0.044 0.000 1.204 340 W CB 1.033 30.527 29.460 0.055 0.000 1.416 340 W HN 0.488 nan 8.180 nan 0.000 0.521 341 N N 2.059 120.909 118.700 0.250 0.000 2.472 341 N HA 0.333 5.073 4.740 -0.001 0.000 0.277 341 N C 0.634 176.337 175.510 0.322 0.000 1.081 341 N CA 0.322 53.448 53.050 0.127 0.000 0.973 341 N CB 1.974 40.519 38.487 0.097 0.000 1.105 341 N HN 0.765 nan 8.380 nan 0.000 0.470 342 A N 2.427 125.352 122.820 0.175 0.000 2.016 342 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 342 A C 1.018 178.719 177.584 0.194 0.000 1.162 342 A CA 1.019 53.238 52.037 0.304 0.000 0.662 342 A CB -0.153 18.959 19.000 0.186 0.000 0.812 342 A HN 0.796 nan 8.150 nan 0.000 0.450 343 N N -1.689 117.080 118.700 0.116 0.000 2.390 343 N HA 0.465 5.204 4.740 -0.001 0.000 0.259 343 N C -0.538 175.003 175.510 0.052 0.000 1.395 343 N CA 0.601 53.696 53.050 0.075 0.000 0.852 343 N CB -0.035 38.481 38.487 0.048 0.000 1.371 343 N HN 0.390 nan 8.380 nan 0.000 0.491 344 A N 0.078 122.933 122.820 0.059 0.000 2.566 344 A HA 0.548 4.868 4.320 -0.001 0.000 0.297 344 A C -1.349 176.254 177.584 0.031 0.000 1.059 344 A CA -0.746 51.312 52.037 0.036 0.000 0.691 344 A CB 1.097 20.109 19.000 0.021 0.000 1.282 344 A HN 0.110 nan 8.150 nan 0.000 0.401 345 N N 0.650 119.356 118.700 0.010 0.000 2.529 345 N HA 0.628 5.367 4.740 -0.001 0.000 0.278 345 N C -0.099 175.403 175.510 -0.013 0.000 1.146 345 N CA 0.516 53.555 53.050 -0.019 0.000 0.980 345 N CB 1.740 40.207 38.487 -0.033 0.000 1.124 345 N HN 0.954 nan 8.380 nan 0.000 0.458 346 A N 1.225 124.026 122.820 -0.032 0.000 2.380 346 A HA 0.696 5.015 4.320 -0.001 0.000 0.315 346 A C -0.895 176.658 177.584 -0.051 0.000 1.101 346 A CA -0.594 51.432 52.037 -0.017 0.000 0.771 346 A CB 1.394 20.390 19.000 -0.007 0.000 1.287 346 A HN 0.379 nan 8.150 nan 0.000 0.436 347 V N 2.187 122.085 119.914 -0.026 0.000 2.482 347 V HA 0.397 4.516 4.120 -0.001 0.000 0.295 347 V C -0.758 175.277 176.094 -0.098 0.000 1.026 347 V CA -0.318 61.913 62.300 -0.115 0.000 0.856 347 V CB 1.315 33.042 31.823 -0.161 0.000 1.001 347 V HN 0.815 nan 8.190 nan 0.000 0.424 348 L N 6.142 127.278 121.223 -0.146 0.000 2.295 348 L HA 0.650 4.989 4.340 -0.001 0.000 0.285 348 L C -1.459 175.349 176.870 -0.104 0.000 1.035 348 L CA -0.485 54.310 54.840 -0.074 0.000 0.806 348 L CB 1.260 43.273 42.059 -0.075 0.000 1.214 348 L HN 0.705 nan 8.230 nan 0.000 0.426 349 Y N 4.427 124.620 120.300 -0.179 0.000 2.350 349 Y HA 0.502 5.051 4.550 -0.001 0.000 0.338 349 Y C -1.008 174.869 175.900 -0.039 0.000 0.961 349 Y CA -0.851 57.144 58.100 -0.175 0.000 1.100 349 Y CB 1.762 40.129 38.460 -0.154 0.000 1.179 349 Y HN 0.279 nan 8.280 nan 0.000 0.454 350 V N 6.402 126.017 119.914 -0.500 0.000 2.385 350 V HA 0.112 4.231 4.120 -0.001 0.000 0.269 350 V C 0.998 176.731 176.094 -0.602 0.000 1.043 350 V CA 0.644 62.715 62.300 -0.381 0.000 0.906 350 V CB 0.897 32.649 31.823 -0.119 0.000 0.995 350 V HN 1.001 nan 8.190 nan 0.000 0.467 351 T N 1.014 115.353 114.554 -0.359 0.000 3.009 351 T HA 0.079 4.429 4.350 -0.001 0.000 0.258 351 T C 0.398 175.046 174.700 -0.087 0.000 1.063 351 T CA 0.586 62.581 62.100 -0.175 0.000 1.139 351 T CB 0.183 69.056 68.868 0.009 0.000 0.890 351 T HN 0.623 nan 8.240 nan 0.000 0.471 352 D N -0.306 120.033 120.400 -0.100 0.000 2.947 352 D HA 0.530 5.170 4.640 -0.001 0.000 0.224 352 D C 0.405 176.724 176.300 0.031 0.000 1.230 352 D CA 0.469 54.457 54.000 -0.021 0.000 0.871 352 D CB 1.655 42.451 40.800 -0.006 0.000 1.671 352 D HN 0.559 nan 8.370 nan 0.000 0.507 353 G N 2.014 110.871 108.800 0.095 0.000 2.632 353 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.224 353 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.224 353 G C -1.034 174.022 174.900 0.260 0.000 1.341 353 G CA -0.638 44.572 45.100 0.184 0.000 0.880 353 G HN 0.573 nan 8.290 nan 0.000 0.566 354 E N -0.756 119.609 120.200 0.275 0.000 2.308 354 E HA 0.650 4.999 4.350 -0.001 0.000 0.275 354 E C -0.089 176.412 176.600 -0.164 0.000 0.890 354 E CA -0.404 56.076 56.400 0.134 0.000 0.754 354 E CB 2.069 31.804 29.700 0.058 0.000 1.207 354 E HN 1.382 nan 8.360 nan 0.000 0.426 355 A N 1.797 124.321 122.820 -0.494 0.000 2.384 355 A HA 0.622 4.941 4.320 -0.001 0.000 0.312 355 A C -1.542 175.843 177.584 -0.332 0.000 1.113 355 A CA -0.674 50.859 52.037 -0.839 0.000 0.779 355 A CB 1.203 19.027 19.000 -1.959 0.000 1.307 355 A HN 0.747 nan 8.150 nan 0.000 0.436 356 H N -0.195 118.682 119.070 -0.320 0.000 2.459 356 H HA 0.621 5.176 4.556 -0.001 0.000 0.332 356 H C -0.632 174.620 175.328 -0.127 0.000 1.094 356 H CA -0.094 55.862 56.048 -0.152 0.000 1.224 356 H CB 1.456 31.147 29.762 -0.118 0.000 1.449 356 H HN 0.924 nan 8.280 nan 0.000 0.484 357 V N 3.078 122.706 119.914 -0.478 0.000 3.040 357 V HA 0.565 4.684 4.120 -0.001 0.000 0.312 357 V C -1.336 174.687 176.094 -0.119 0.000 1.115 357 V CA -0.729 61.437 62.300 -0.224 0.000 0.998 357 V CB 2.221 33.942 31.823 -0.169 0.000 1.042 357 V HN 0.899 nan 8.190 nan 0.000 0.433 358 Q N 1.979 121.772 119.800 -0.012 0.000 2.377 358 Q HA 0.846 5.185 4.340 -0.001 0.000 0.271 358 Q C -1.574 174.489 176.000 0.105 0.000 1.077 358 Q CA -0.917 54.924 55.803 0.064 0.000 0.820 358 Q CB 2.870 31.625 28.738 0.029 0.000 1.347 358 Q HN 0.749 nan 8.270 nan 0.000 0.444 359 V N 1.289 121.294 119.914 0.151 0.000 2.841 359 V HA 0.545 4.665 4.120 -0.001 0.000 0.310 359 V C -0.789 175.354 176.094 0.080 0.000 1.090 359 V CA -0.790 61.594 62.300 0.140 0.000 0.930 359 V CB 2.249 34.195 31.823 0.205 0.000 1.014 359 V HN 0.539 nan 8.190 nan 0.000 0.425 360 V N 2.788 122.709 119.914 0.011 0.000 2.656 360 V HA 0.409 4.528 4.120 -0.001 0.000 0.307 360 V C 0.162 175.997 176.094 -0.432 0.000 1.051 360 V CA -0.911 61.310 62.300 -0.130 0.000 0.893 360 V CB 1.740 33.508 31.823 -0.091 0.000 0.999 360 V HN 0.930 nan 8.190 nan 0.000 0.426 361 N N 2.290 120.692 118.700 -0.497 0.000 2.267 361 N HA -0.018 4.721 4.740 -0.001 0.000 0.226 361 N C 0.743 175.902 175.510 -0.586 0.000 1.314 361 N CA 0.295 52.895 53.050 -0.749 0.000 0.887 361 N CB 0.491 38.759 38.487 -0.364 0.000 1.120 361 N HN 0.928 nan 8.380 nan 0.000 0.440 362 D N -0.085 120.002 120.400 -0.522 0.000 2.348 362 D HA -0.138 4.501 4.640 -0.001 0.000 0.216 362 D C 0.748 176.932 176.300 -0.193 0.000 0.970 362 D CA 0.929 54.762 54.000 -0.279 0.000 0.889 362 D CB -0.304 40.395 40.800 -0.168 0.000 0.912 362 D HN 0.360 nan 8.370 nan 0.000 0.524 363 N N 0.253 118.841 118.700 -0.186 0.000 2.463 363 N HA 0.061 4.801 4.740 -0.001 0.000 0.181 363 N C 1.156 176.597 175.510 -0.116 0.000 1.078 363 N CA 1.074 54.051 53.050 -0.122 0.000 0.902 363 N CB 0.111 38.542 38.487 -0.093 0.000 0.970 363 N HN 0.313 nan 8.380 nan 0.000 0.451 364 G N 0.252 108.961 108.800 -0.152 0.000 2.182 364 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.248 364 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.248 364 G C -0.844 174.000 174.900 -0.094 0.000 1.042 364 G CA 0.098 45.127 45.100 -0.118 0.000 0.775 364 G HN 0.336 nan 8.290 nan 0.000 0.501 365 D N -0.649 119.684 120.400 -0.111 0.000 2.181 365 D HA 0.417 5.056 4.640 -0.001 0.000 0.248 365 D C 0.677 176.935 176.300 -0.069 0.000 1.020 365 D CA -0.632 53.323 54.000 -0.075 0.000 0.891 365 D CB 0.932 41.693 40.800 -0.065 0.000 1.187 365 D HN 0.238 nan 8.370 nan 0.000 0.443 366 R N 1.556 122.033 120.500 -0.039 0.000 2.309 366 R HA 0.128 4.468 4.340 -0.001 0.000 0.331 366 R C 1.077 177.380 176.300 0.005 0.000 1.116 366 R CA -0.189 55.900 56.100 -0.018 0.000 0.970 366 R CB 0.109 30.398 30.300 -0.019 0.000 1.024 366 R HN 0.301 nan 8.270 nan 0.000 0.472 367 V N 2.641 122.582 119.914 0.044 0.000 3.406 367 V HA 0.268 4.387 4.120 -0.001 0.000 0.263 367 V C 0.198 176.404 176.094 0.187 0.000 1.172 367 V CA 0.400 62.763 62.300 0.105 0.000 1.140 367 V CB -0.488 31.431 31.823 0.161 0.000 0.784 367 V HN 0.483 nan 8.190 nan 0.000 0.467 368 F N 0.699 120.653 119.950 0.007 0.000 2.599 368 F HA 0.740 5.266 4.527 -0.001 0.000 0.311 368 F C -1.599 174.165 175.800 -0.059 0.000 1.076 368 F CA -0.828 57.159 58.000 -0.021 0.000 0.937 368 F CB 2.248 41.233 39.000 -0.025 0.000 1.282 368 F HN 0.041 nan 8.300 nan 0.000 0.460 369 D N 2.950 122.778 120.400 -0.953 0.000 2.251 369 D HA 0.513 5.152 4.640 -0.001 0.000 0.210 369 D C -0.612 175.229 176.300 -0.765 0.000 1.304 369 D CA 0.649 54.291 54.000 -0.596 0.000 0.912 369 D CB 0.745 41.407 40.800 -0.230 0.000 1.553 369 D HN 1.037 nan 8.370 nan 0.000 0.526 370 G N 1.829 110.126 108.800 -0.837 0.000 2.327 370 G HA2 0.360 4.320 3.960 -0.001 0.000 0.291 370 G HA3 0.360 4.320 3.960 -0.001 0.000 0.291 370 G C -1.480 173.332 174.900 -0.147 0.000 1.290 370 G CA -0.900 43.961 45.100 -0.399 0.000 0.857 370 G HN 0.366 nan 8.290 nan 0.000 0.520 371 Q N -0.748 119.090 119.800 0.063 0.000 2.288 371 Q HA 0.588 4.928 4.340 -0.001 0.000 0.254 371 Q C -0.493 175.605 176.000 0.162 0.000 0.932 371 Q CA -0.351 55.516 55.803 0.107 0.000 0.902 371 Q CB 1.723 30.513 28.738 0.087 0.000 1.203 371 Q HN 1.260 nan 8.270 nan 0.000 0.415 372 V N 3.571 123.541 119.914 0.094 0.000 2.525 372 V HA 0.801 4.920 4.120 -0.001 0.000 0.299 372 V C -1.090 175.050 176.094 0.076 0.000 1.034 372 V CA 0.052 62.398 62.300 0.076 0.000 0.863 372 V CB 1.641 33.452 31.823 -0.020 0.000 0.999 372 V HN 0.978 nan 8.190 nan 0.000 0.423 373 S N 4.407 120.156 115.700 0.082 0.000 2.823 373 S HA 0.579 5.048 4.470 -0.001 0.000 0.316 373 S C -0.202 174.424 174.600 0.044 0.000 1.116 373 S CA -0.739 57.513 58.200 0.088 0.000 0.911 373 S CB 1.246 64.492 63.200 0.076 0.000 1.276 373 S HN 1.014 nan 8.310 nan 0.000 0.565 374 Q N -0.265 119.555 119.800 0.033 0.000 2.326 374 Q HA 0.348 4.688 4.340 -0.001 0.000 0.314 374 Q C 1.257 177.249 176.000 -0.013 0.000 1.091 374 Q CA 1.420 57.206 55.803 -0.028 0.000 0.974 374 Q CB -0.340 28.407 28.738 0.016 0.000 1.220 374 Q HN 1.534 nan 8.270 nan 0.000 0.398 375 G N 2.189 110.926 108.800 -0.106 0.000 2.155 375 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.257 375 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.257 375 G C -0.227 174.924 174.900 0.418 0.000 0.983 375 G CA 0.597 45.820 45.100 0.205 0.000 0.676 375 G HN 0.615 nan 8.290 nan 0.000 0.528 376 Q N -1.293 118.594 119.800 0.144 0.000 2.297 376 Q HA 0.799 5.139 4.340 -0.001 0.000 0.268 376 Q C -0.907 175.205 176.000 0.186 0.000 1.045 376 Q CA -1.015 54.947 55.803 0.264 0.000 0.861 376 Q CB 2.290 31.110 28.738 0.137 0.000 1.344 376 Q HN 0.211 nan 8.270 nan 0.000 0.452 377 L N 2.020 123.324 121.223 0.135 0.000 2.381 377 L HA 0.493 4.832 4.340 -0.001 0.000 0.274 377 L C -1.821 174.955 176.870 -0.156 0.000 0.988 377 L CA -0.585 54.149 54.840 -0.177 0.000 0.824 377 L CB 1.812 43.532 42.059 -0.565 0.000 1.263 377 L HN 0.510 nan 8.230 nan 0.000 0.410 378 L N 3.559 124.646 121.223 -0.227 0.000 2.356 378 L HA 0.631 4.970 4.340 -0.001 0.000 0.277 378 L C -0.471 176.255 176.870 -0.241 0.000 0.996 378 L CA 0.162 54.840 54.840 -0.271 0.000 0.822 378 L CB 2.003 43.819 42.059 -0.405 0.000 1.256 378 L HN 0.598 nan 8.230 nan 0.000 0.413 379 S N 5.771 121.349 115.700 -0.204 0.000 2.452 379 S HA 0.620 5.089 4.470 -0.001 0.000 0.284 379 S C -0.342 174.151 174.600 -0.179 0.000 1.171 379 S CA -0.477 57.618 58.200 -0.176 0.000 1.064 379 S CB 0.037 63.153 63.200 -0.140 0.000 0.967 379 S HN 0.535 nan 8.310 nan 0.000 0.484 380 I N 7.427 127.898 120.570 -0.164 0.000 2.502 380 I HA 0.315 4.484 4.170 -0.001 0.000 0.276 380 I C -2.331 173.663 176.117 -0.205 0.000 1.057 380 I CA -2.363 58.846 61.300 -0.151 0.000 1.163 380 I CB 1.570 39.536 38.000 -0.057 0.000 1.288 380 I HN 0.414 nan 8.210 nan 0.000 0.479 381 P HA -0.052 nan 4.420 nan 0.000 0.270 381 P C -0.423 176.772 177.300 -0.175 0.000 1.223 381 P CA -0.323 62.511 63.100 -0.442 0.000 0.785 381 P CB 0.463 31.618 31.700 -0.910 0.000 0.923 382 Q N 1.482 121.258 119.800 -0.040 0.000 2.264 382 Q HA 0.104 4.443 4.340 -0.001 0.000 0.296 382 Q C 0.914 177.027 176.000 0.188 0.000 1.103 382 Q CA 1.321 57.182 55.803 0.097 0.000 0.967 382 Q CB -0.926 27.860 28.738 0.080 0.000 1.090 382 Q HN 0.855 nan 8.270 nan 0.000 0.379 383 G N 3.670 112.631 108.800 0.268 0.000 2.213 383 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.226 383 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.226 383 G C -0.405 174.615 174.900 0.199 0.000 0.992 383 G CA -0.191 44.989 45.100 0.133 0.000 0.632 383 G HN 0.555 nan 8.290 nan 0.000 0.511 384 F N 2.619 122.579 119.950 0.017 0.000 2.429 384 F HA 0.640 5.166 4.527 -0.001 0.000 0.348 384 F C 1.060 176.915 175.800 0.091 0.000 1.109 384 F CA -0.598 57.414 58.000 0.020 0.000 1.232 384 F CB 1.481 40.493 39.000 0.020 0.000 1.157 384 F HN 0.003 nan 8.300 nan 0.000 0.564 385 S N 1.847 117.658 115.700 0.186 0.000 2.541 385 S HA 0.737 5.206 4.470 -0.001 0.000 0.283 385 S C -0.791 173.895 174.600 0.143 0.000 1.196 385 S CA -0.747 57.572 58.200 0.199 0.000 1.062 385 S CB 1.573 64.863 63.200 0.151 0.000 1.009 385 S HN 0.322 nan 8.310 nan 0.000 0.502 386 V N 2.197 122.183 119.914 0.121 0.000 2.524 386 V HA 0.510 4.629 4.120 -0.001 0.000 0.297 386 V C -0.501 175.603 176.094 0.017 0.000 1.035 386 V CA -0.851 61.482 62.300 0.054 0.000 0.867 386 V CB 1.400 33.236 31.823 0.022 0.000 1.004 386 V HN 0.618 nan 8.190 nan 0.000 0.426 387 V N 5.357 125.269 119.914 -0.002 0.000 2.370 387 V HA 0.625 4.744 4.120 -0.001 0.000 0.283 387 V C -0.165 175.877 176.094 -0.087 0.000 1.023 387 V CA -0.222 62.062 62.300 -0.028 0.000 0.857 387 V CB 1.470 33.292 31.823 -0.001 0.000 0.985 387 V HN 0.959 nan 8.190 nan 0.000 0.443 388 K N 5.753 126.066 120.400 -0.145 0.000 2.156 388 K HA 0.716 5.035 4.320 -0.001 0.000 0.250 388 K C -0.694 175.772 176.600 -0.224 0.000 0.955 388 K CA -0.836 55.295 56.287 -0.260 0.000 0.855 388 K CB 2.056 34.300 32.500 -0.428 0.000 1.101 388 K HN 0.692 nan 8.250 nan 0.000 0.434 389 R N 1.302 121.627 120.500 -0.291 0.000 2.659 389 R HA 0.296 4.635 4.340 -0.001 0.000 0.290 389 R C -1.486 174.635 176.300 -0.298 0.000 1.253 389 R CA -0.376 55.603 56.100 -0.202 0.000 1.010 389 R CB 1.279 31.534 30.300 -0.075 0.000 1.236 389 R HN 0.828 nan 8.270 nan 0.000 0.413 390 A N 2.625 125.284 122.820 -0.267 0.000 2.511 390 A HA 0.221 4.540 4.320 -0.001 0.000 0.242 390 A C 0.492 177.994 177.584 -0.138 0.000 1.069 390 A CA 0.268 52.151 52.037 -0.258 0.000 0.763 390 A CB 0.703 19.697 19.000 -0.010 0.000 1.001 390 A HN 0.836 nan 8.150 nan 0.000 0.498 391 T N 1.020 115.496 114.554 -0.129 0.000 2.969 391 T HA 0.126 4.475 4.350 -0.001 0.000 0.250 391 T C 0.954 175.648 174.700 -0.010 0.000 1.021 391 T CA 0.791 62.855 62.100 -0.061 0.000 1.003 391 T CB -0.074 68.759 68.868 -0.058 0.000 1.040 391 T HN 0.887 nan 8.240 nan 0.000 0.492 392 S N 0.744 116.457 115.700 0.021 0.000 2.745 392 S HA 0.522 4.991 4.470 -0.001 0.000 0.292 392 S C 0.888 175.529 174.600 0.069 0.000 1.133 392 S CA -0.728 57.505 58.200 0.055 0.000 0.998 392 S CB 2.039 65.292 63.200 0.088 0.000 1.087 392 S HN 0.056 nan 8.310 nan 0.000 0.551 393 E N 0.591 120.831 120.200 0.066 0.000 2.055 393 E HA -0.226 4.123 4.350 -0.001 0.000 0.209 393 E C 0.680 177.334 176.600 0.089 0.000 1.036 393 E CA 2.075 58.515 56.400 0.067 0.000 0.849 393 E CB -0.002 29.734 29.700 0.060 0.000 0.767 393 E HN 0.732 nan 8.360 nan 0.000 0.461 394 Q N -1.112 118.753 119.800 0.109 0.000 2.331 394 Q HA 0.364 4.703 4.340 -0.001 0.000 0.272 394 Q C -1.714 174.407 176.000 0.201 0.000 1.062 394 Q CA -0.743 55.141 55.803 0.135 0.000 0.806 394 Q CB 1.148 29.943 28.738 0.094 0.000 1.312 394 Q HN 0.147 nan 8.270 nan 0.000 0.431 395 F N 3.509 123.497 119.950 0.065 0.000 2.467 395 F HA 0.640 5.166 4.527 -0.001 0.000 0.336 395 F C -1.325 174.578 175.800 0.172 0.000 1.123 395 F CA -0.499 57.558 58.000 0.094 0.000 0.964 395 F CB 1.428 40.470 39.000 0.070 0.000 1.136 395 F HN 0.582 nan 8.300 nan 0.000 0.447 396 R N 6.280 126.495 120.500 -0.475 0.000 2.514 396 R HA 0.352 4.691 4.340 -0.001 0.000 0.296 396 R C -1.711 174.299 176.300 -0.483 0.000 1.012 396 R CA -0.702 55.140 56.100 -0.429 0.000 0.897 396 R CB 1.773 31.924 30.300 -0.248 0.000 1.184 396 R HN 0.887 nan 8.270 nan 0.000 0.440 397 W N 2.903 123.751 121.300 -0.753 0.000 3.021 397 W HA 0.756 5.415 4.660 -0.001 0.000 0.337 397 W C -1.241 174.990 176.519 -0.479 0.000 1.171 397 W CA -1.202 55.785 57.345 -0.596 0.000 1.060 397 W CB 0.897 30.018 29.460 -0.565 0.000 1.472 397 W HN 0.171 nan 8.180 nan 0.000 0.594 398 I N 1.764 122.143 120.570 -0.318 0.000 2.571 398 I HA 0.295 4.465 4.170 -0.001 0.000 0.289 398 I C -1.175 174.728 176.117 -0.356 0.000 1.115 398 I CA -1.356 59.575 61.300 -0.614 0.000 1.045 398 I CB 1.878 39.316 38.000 -0.936 0.000 1.238 398 I HN 0.734 nan 8.210 nan 0.000 0.424 399 E N 6.516 126.472 120.200 -0.407 0.000 2.166 399 E HA 0.416 4.765 4.350 -0.001 0.000 0.275 399 E C -1.528 174.831 176.600 -0.402 0.000 0.941 399 E CA -0.499 55.774 56.400 -0.212 0.000 0.784 399 E CB 1.876 31.560 29.700 -0.027 0.000 1.115 399 E HN 0.243 nan 8.360 nan 0.000 0.399 400 F N 2.577 122.487 119.950 -0.065 0.000 2.426 400 F HA 0.343 4.870 4.527 -0.001 0.000 0.348 400 F C 0.230 175.998 175.800 -0.054 0.000 1.124 400 F CA -0.704 57.263 58.000 -0.055 0.000 1.008 400 F CB 1.210 40.197 39.000 -0.022 0.000 1.139 400 F HN 0.074 nan 8.300 nan 0.000 0.452 401 K N 0.943 121.416 120.400 0.121 0.000 2.270 401 K HA 0.369 4.689 4.320 -0.001 0.000 0.255 401 K C -0.029 176.600 176.600 0.049 0.000 0.936 401 K CA -0.811 55.509 56.287 0.055 0.000 0.809 401 K CB 1.760 34.267 32.500 0.012 0.000 1.131 401 K HN 0.579 nan 8.250 nan 0.000 0.427 402 T N -0.219 114.352 114.554 0.029 0.000 4.099 402 T HA 0.118 4.467 4.350 -0.001 0.000 0.223 402 T C 0.001 174.709 174.700 0.013 0.000 0.968 402 T CA -0.465 61.645 62.100 0.017 0.000 0.966 402 T CB -0.749 68.126 68.868 0.012 0.000 1.328 402 T HN 0.494 nan 8.240 nan 0.000 0.783 403 N N -0.295 118.408 118.700 0.004 0.000 2.635 403 N HA 0.316 5.056 4.740 -0.001 0.000 0.260 403 N C 0.401 175.890 175.510 -0.034 0.000 1.078 403 N CA -0.150 52.894 53.050 -0.010 0.000 1.012 403 N CB 1.765 40.247 38.487 -0.009 0.000 1.677 403 N HN 0.233 nan 8.380 nan 0.000 0.514 404 A N 2.307 125.097 122.820 -0.050 0.000 2.216 404 A HA -0.016 4.303 4.320 -0.001 0.000 0.214 404 A C 0.677 178.182 177.584 -0.132 0.000 1.160 404 A CA 0.934 52.923 52.037 -0.081 0.000 0.725 404 A CB -0.234 18.709 19.000 -0.094 0.000 0.784 404 A HN 0.561 nan 8.150 nan 0.000 0.472 405 N N -0.784 117.838 118.700 -0.130 0.000 2.827 405 N HA 0.358 5.097 4.740 -0.001 0.000 0.240 405 N C -0.703 174.739 175.510 -0.114 0.000 1.352 405 N CA 0.385 53.327 53.050 -0.179 0.000 0.760 405 N CB 0.694 39.011 38.487 -0.283 0.000 1.426 405 N HN 0.221 nan 8.380 nan 0.000 0.561 406 A N 1.495 124.264 122.820 -0.085 0.000 2.406 406 A HA 0.429 4.748 4.320 -0.001 0.000 0.243 406 A C 0.134 177.680 177.584 -0.064 0.000 1.082 406 A CA 0.134 52.138 52.037 -0.054 0.000 0.786 406 A CB 0.477 19.454 19.000 -0.038 0.000 1.029 406 A HN 0.556 nan 8.150 nan 0.000 0.495 407 Q N 0.653 120.422 119.800 -0.052 0.000 2.347 407 Q HA 0.544 4.883 4.340 -0.001 0.000 0.265 407 Q C -0.907 175.019 176.000 -0.122 0.000 1.024 407 Q CA 0.003 55.762 55.803 -0.073 0.000 0.731 407 Q CB 0.831 29.538 28.738 -0.051 0.000 1.245 407 Q HN 0.608 nan 8.270 nan 0.000 0.472 408 I N 1.911 122.393 120.570 -0.147 0.000 2.581 408 I HA 0.389 4.558 4.170 -0.001 0.000 0.288 408 I C 0.259 176.147 176.117 -0.383 0.000 1.047 408 I CA -0.642 60.522 61.300 -0.227 0.000 1.374 408 I CB 0.977 38.889 38.000 -0.146 0.000 1.423 408 I HN 0.450 nan 8.210 nan 0.000 0.549 409 N N 2.356 120.641 118.700 -0.692 0.000 2.249 409 N HA 0.374 5.114 4.740 -0.001 0.000 0.296 409 N C -1.160 173.892 175.510 -0.764 0.000 1.051 409 N CA -0.306 52.174 53.050 -0.949 0.000 0.815 409 N CB 2.564 39.926 38.487 -1.875 0.000 1.487 409 N HN 0.523 nan 8.380 nan 0.000 0.475 410 T N 1.870 116.168 114.554 -0.428 0.000 2.824 410 T HA 0.408 4.758 4.350 -0.001 0.000 0.280 410 T C 1.466 176.121 174.700 -0.075 0.000 0.995 410 T CA -0.333 61.653 62.100 -0.190 0.000 1.009 410 T CB 0.931 69.731 68.868 -0.115 0.000 0.955 410 T HN 0.299 nan 8.240 nan 0.000 0.452 411 L N 2.384 123.633 121.223 0.043 0.000 2.592 411 L HA 0.525 4.865 4.340 -0.001 0.000 0.227 411 L C 0.765 177.661 176.870 0.043 0.000 1.127 411 L CA -0.034 54.876 54.840 0.117 0.000 0.884 411 L CB 0.190 42.356 42.059 0.177 0.000 1.065 411 L HN 0.612 nan 8.230 nan 0.000 0.457 412 A N -0.696 122.130 122.820 0.009 0.000 2.555 412 A HA 0.711 5.031 4.320 -0.001 0.000 0.297 412 A C -0.238 177.340 177.584 -0.011 0.000 1.060 412 A CA 0.080 52.113 52.037 -0.008 0.000 0.710 412 A CB 0.967 19.964 19.000 -0.005 0.000 1.282 412 A HN 0.158 nan 8.150 nan 0.000 0.399 413 G N 1.109 109.901 108.800 -0.013 0.000 2.331 413 G HA2 0.240 4.200 3.960 -0.001 0.000 0.402 413 G HA3 0.240 4.200 3.960 -0.001 0.000 0.402 413 G C 0.261 175.160 174.900 -0.001 0.000 1.275 413 G CA 0.163 45.263 45.100 0.000 0.000 1.003 413 G HN 1.698 nan 8.290 nan 0.000 0.500 414 R N -1.393 119.116 120.500 0.015 0.000 2.276 414 R HA 0.107 4.447 4.340 -0.001 0.000 0.203 414 R C 1.779 178.085 176.300 0.010 0.000 1.017 414 R CA 1.982 58.099 56.100 0.028 0.000 1.010 414 R CB -0.298 30.028 30.300 0.044 0.000 0.900 414 R HN 0.725 nan 8.270 nan 0.000 0.469 415 T N -1.586 112.962 114.554 -0.010 0.000 3.069 415 T HA 0.084 4.433 4.350 -0.001 0.000 0.252 415 T C 0.845 175.518 174.700 -0.045 0.000 1.053 415 T CA -0.029 62.055 62.100 -0.026 0.000 0.964 415 T CB 0.129 68.974 68.868 -0.038 0.000 1.005 415 T HN 0.289 nan 8.240 nan 0.000 0.532 416 S N 0.679 116.354 115.700 -0.042 0.000 2.563 416 S HA 0.112 4.581 4.470 -0.001 0.000 0.269 416 S C 1.383 175.965 174.600 -0.030 0.000 1.364 416 S CA -0.215 57.960 58.200 -0.042 0.000 1.010 416 S CB 0.885 64.065 63.200 -0.033 0.000 0.877 416 S HN 0.137 nan 8.310 nan 0.000 0.549 417 V N 1.385 121.302 119.914 0.006 0.000 2.871 417 V HA 0.028 4.147 4.120 -0.001 0.000 0.256 417 V C 1.771 177.893 176.094 0.047 0.000 1.082 417 V CA 1.121 63.455 62.300 0.056 0.000 1.105 417 V CB -0.622 31.314 31.823 0.188 0.000 0.713 417 V HN 0.805 nan 8.190 nan 0.000 0.473 418 L N -0.238 120.999 121.223 0.023 0.000 2.341 418 L HA 0.116 4.456 4.340 -0.001 0.000 0.214 418 L C 2.358 179.174 176.870 -0.088 0.000 1.115 418 L CA 1.400 56.236 54.840 -0.006 0.000 0.820 418 L CB -0.968 41.083 42.059 -0.014 0.000 0.944 418 L HN 0.251 nan 8.230 nan 0.000 0.452 419 R N -0.154 120.282 120.500 -0.106 0.000 2.073 419 R HA -0.060 4.279 4.340 -0.001 0.000 0.234 419 R C 1.943 178.184 176.300 -0.099 0.000 1.134 419 R CA 1.391 57.392 56.100 -0.165 0.000 0.952 419 R CB -0.743 29.500 30.300 -0.095 0.000 0.850 419 R HN 0.317 nan 8.270 nan 0.000 0.433 420 G N -0.835 107.943 108.800 -0.037 0.000 3.124 420 G HA2 0.097 4.056 3.960 -0.001 0.000 0.212 420 G HA3 0.097 4.056 3.960 -0.001 0.000 0.212 420 G C -0.452 174.450 174.900 0.003 0.000 1.181 420 G CA -0.262 44.834 45.100 -0.006 0.000 0.803 420 G HN 0.021 nan 8.290 nan 0.000 0.529 421 L N 1.156 122.373 121.223 -0.011 0.000 2.276 421 L HA 0.426 4.765 4.340 -0.001 0.000 0.286 421 L C -2.079 174.790 176.870 -0.001 0.000 1.061 421 L CA -2.707 52.135 54.840 0.004 0.000 0.807 421 L CB 1.537 43.607 42.059 0.019 0.000 1.177 421 L HN -0.161 nan 8.230 nan 0.000 0.429 422 P HA -0.001 nan 4.420 nan 0.000 0.262 422 P C 1.256 178.572 177.300 0.027 0.000 1.182 422 P CA 0.168 63.283 63.100 0.026 0.000 0.761 422 P CB 0.535 32.250 31.700 0.025 0.000 0.795 423 L N 2.699 123.946 121.223 0.039 0.000 2.081 423 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 423 L C 1.773 178.671 176.870 0.046 0.000 1.080 423 L CA 1.883 56.751 54.840 0.046 0.000 0.754 423 L CB -0.391 41.714 42.059 0.076 0.000 0.893 423 L HN 0.429 nan 8.230 nan 0.000 0.433 424 E N -0.936 119.287 120.200 0.039 0.000 2.265 424 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 424 E C 2.051 178.664 176.600 0.022 0.000 0.996 424 E CA 0.674 57.093 56.400 0.031 0.000 0.832 424 E CB -0.106 29.609 29.700 0.024 0.000 0.756 424 E HN 0.263 nan 8.360 nan 0.000 0.491 425 V N 0.583 120.508 119.914 0.020 0.000 2.323 425 V HA -0.200 3.919 4.120 -0.001 0.000 0.244 425 V C 2.071 178.175 176.094 0.017 0.000 1.041 425 V CA 1.333 63.636 62.300 0.005 0.000 1.025 425 V CB -0.308 31.517 31.823 0.003 0.000 0.656 425 V HN 0.280 nan 8.190 nan 0.000 0.451 426 I N 1.012 121.623 120.570 0.069 0.000 2.163 426 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 426 I C 2.711 178.940 176.117 0.187 0.000 1.085 426 I CA 2.024 63.428 61.300 0.174 0.000 1.347 426 I CB -0.573 37.509 38.000 0.136 0.000 1.044 426 I HN 0.494 nan 8.210 nan 0.000 0.408 427 S N 0.871 116.634 115.700 0.104 0.000 2.345 427 S HA -0.159 4.311 4.470 -0.001 0.000 0.220 427 S C 1.824 176.464 174.600 0.066 0.000 1.031 427 S CA 1.192 59.446 58.200 0.090 0.000 0.996 427 S CB -0.628 62.607 63.200 0.059 0.000 0.882 427 S HN 0.418 nan 8.310 nan 0.000 0.445 428 N N 2.084 120.800 118.700 0.027 0.000 2.188 428 N HA -0.003 4.736 4.740 -0.001 0.000 0.184 428 N C 2.023 177.505 175.510 -0.047 0.000 1.018 428 N CA 1.227 54.275 53.050 -0.004 0.000 0.858 428 N CB -0.996 37.483 38.487 -0.014 0.000 0.989 428 N HN 0.604 nan 8.380 nan 0.000 0.426 429 G N 0.117 108.856 108.800 -0.102 0.000 2.491 429 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 429 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 429 G C 0.876 175.546 174.900 -0.384 0.000 1.180 429 G CA 0.903 45.822 45.100 -0.300 0.000 0.774 429 G HN 0.383 nan 8.290 nan 0.000 0.562 430 Y N -0.256 120.040 120.300 -0.008 0.000 2.458 430 Y HA 0.333 4.883 4.550 -0.001 0.000 0.256 430 Y C 0.968 176.865 175.900 -0.006 0.000 1.159 430 Y CA -0.197 57.898 58.100 -0.008 0.000 1.261 430 Y CB 0.177 38.632 38.460 -0.008 0.000 1.119 430 Y HN 0.210 nan 8.280 nan 0.000 0.524 431 Q N 1.176 121.035 119.800 0.099 0.000 2.448 431 Q HA -0.191 4.149 4.340 -0.001 0.000 0.357 431 Q C -0.683 175.363 176.000 0.076 0.000 1.443 431 Q CA 0.728 56.570 55.803 0.064 0.000 0.996 431 Q CB -1.780 26.980 28.738 0.036 0.000 1.180 431 Q HN 0.675 nan 8.270 nan 0.000 0.338 432 I N -3.800 116.820 120.570 0.083 0.000 3.264 432 I HA 0.675 4.844 4.170 -0.001 0.000 0.315 432 I C 0.364 176.511 176.117 0.049 0.000 1.154 432 I CA -1.384 59.952 61.300 0.061 0.000 0.962 432 I CB 1.882 39.919 38.000 0.061 0.000 1.265 432 I HN 0.010 nan 8.210 nan 0.000 0.463 433 S N 1.224 116.946 115.700 0.037 0.000 2.612 433 S HA 0.157 4.627 4.470 -0.001 0.000 0.253 433 S C 0.836 175.460 174.600 0.041 0.000 1.346 433 S CA -0.466 57.754 58.200 0.034 0.000 0.976 433 S CB 0.396 63.613 63.200 0.027 0.000 0.949 433 S HN 0.525 nan 8.310 nan 0.000 0.584 434 L N 0.907 122.154 121.223 0.040 0.000 2.209 434 L HA 0.122 4.461 4.340 -0.001 0.000 0.207 434 L C 2.414 179.316 176.870 0.053 0.000 1.094 434 L CA 1.334 56.203 54.840 0.048 0.000 0.790 434 L CB -1.502 40.584 42.059 0.044 0.000 0.932 434 L HN 0.801 nan 8.230 nan 0.000 0.447 435 E N 0.282 120.507 120.200 0.042 0.000 2.038 435 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 435 E C 1.864 178.491 176.600 0.045 0.000 1.000 435 E CA 1.622 58.047 56.400 0.041 0.000 0.803 435 E CB 0.118 29.835 29.700 0.028 0.000 0.750 435 E HN 0.526 nan 8.360 nan 0.000 0.448 436 E N -0.005 120.215 120.200 0.034 0.000 2.118 436 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 436 E C 1.993 178.609 176.600 0.026 0.000 0.992 436 E CA 0.929 57.343 56.400 0.024 0.000 0.804 436 E CB -0.146 29.563 29.700 0.016 0.000 0.741 436 E HN 0.344 nan 8.360 nan 0.000 0.458 437 A N 1.271 124.116 122.820 0.042 0.000 1.930 437 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 437 A C 2.088 179.706 177.584 0.056 0.000 1.175 437 A CA 1.382 53.445 52.037 0.043 0.000 0.627 437 A CB -0.352 18.685 19.000 0.061 0.000 0.815 437 A HN 0.054 nan 8.150 nan 0.000 0.443 438 R N -0.539 120.028 120.500 0.112 0.000 2.148 438 R HA -0.064 4.276 4.340 -0.001 0.000 0.223 438 R C 2.267 178.720 176.300 0.254 0.000 1.088 438 R CA 1.013 57.258 56.100 0.242 0.000 0.985 438 R CB -0.075 30.358 30.300 0.221 0.000 0.880 438 R HN 0.465 nan 8.270 nan 0.000 0.451 439 R N -0.349 120.226 120.500 0.125 0.000 2.052 439 R HA -0.016 4.323 4.340 -0.001 0.000 0.226 439 R C 2.206 178.532 176.300 0.043 0.000 1.145 439 R CA 1.215 57.373 56.100 0.096 0.000 0.952 439 R CB -0.930 29.400 30.300 0.050 0.000 0.847 439 R HN 0.097 nan 8.270 nan 0.000 0.431 440 V N 2.159 122.066 119.914 -0.012 0.000 2.660 440 V HA -0.260 3.859 4.120 -0.001 0.000 0.257 440 V C 2.435 178.466 176.094 -0.106 0.000 1.088 440 V CA 1.932 64.191 62.300 -0.069 0.000 1.106 440 V CB -0.490 31.265 31.823 -0.113 0.000 0.686 440 V HN 0.349 nan 8.190 nan 0.000 0.481 441 K N -1.733 118.573 120.400 -0.157 0.000 2.284 441 K HA 0.047 4.366 4.320 -0.001 0.000 0.198 441 K C 1.564 177.875 176.600 -0.482 0.000 1.048 441 K CA 0.988 57.035 56.287 -0.401 0.000 0.987 441 K CB 0.150 32.259 32.500 -0.652 0.000 0.800 441 K HN 0.395 nan 8.250 nan 0.000 0.486 442 F N -0.246 119.707 119.950 0.005 0.000 2.747 442 F HA 0.272 4.799 4.527 -0.001 0.000 0.305 442 F C 1.353 177.155 175.800 0.004 0.000 1.065 442 F CA -0.281 57.723 58.000 0.006 0.000 1.230 442 F CB -0.171 38.833 39.000 0.007 0.000 1.027 442 F HN -0.023 nan 8.300 nan 0.000 0.607 443 N N -0.046 118.755 118.700 0.168 0.000 2.061 443 N HA -0.129 4.610 4.740 -0.001 0.000 0.193 443 N C 0.231 175.788 175.510 0.079 0.000 1.030 443 N CA 1.524 54.636 53.050 0.102 0.000 0.856 443 N CB -0.357 38.167 38.487 0.061 0.000 1.023 443 N HN 0.055 nan 8.380 nan 0.000 0.424 444 T N 1.842 116.432 114.554 0.060 0.000 2.751 444 T HA 0.131 4.481 4.350 -0.001 0.000 0.290 444 T C 1.318 176.055 174.700 0.060 0.000 0.919 444 T CA -0.139 61.990 62.100 0.049 0.000 1.136 444 T CB 0.556 69.440 68.868 0.027 0.000 0.875 444 T HN 0.234 nan 8.240 nan 0.000 0.532 445 I N 0.260 120.868 120.570 0.062 0.000 3.427 445 I HA 0.237 4.406 4.170 -0.001 0.000 0.288 445 I C 0.774 176.920 176.117 0.049 0.000 1.249 445 I CA -0.020 61.318 61.300 0.063 0.000 1.421 445 I CB -0.164 37.870 38.000 0.057 0.000 1.086 445 I HN 0.459 nan 8.210 nan 0.000 0.448 446 E N 1.006 121.232 120.200 0.043 0.000 2.319 446 E HA 0.217 4.566 4.350 -0.001 0.000 0.268 446 E C 0.055 176.669 176.600 0.022 0.000 1.050 446 E CA -0.207 56.212 56.400 0.033 0.000 0.878 446 E CB 0.883 30.602 29.700 0.032 0.000 1.066 446 E HN 0.086 nan 8.360 nan 0.000 0.406 447 T N 1.351 115.915 114.554 0.017 0.000 2.814 447 T HA -0.041 4.308 4.350 -0.001 0.000 0.254 447 T C 1.269 175.972 174.700 0.004 0.000 1.037 447 T CA 1.496 63.601 62.100 0.009 0.000 1.143 447 T CB 0.067 68.942 68.868 0.011 0.000 0.866 447 T HN 0.509 nan 8.240 nan 0.000 0.431 448 T N 0.230 114.791 114.554 0.012 0.000 3.232 448 T HA 0.422 4.771 4.350 -0.001 0.000 0.259 448 T C 0.257 174.970 174.700 0.022 0.000 0.987 448 T CA -0.189 61.921 62.100 0.018 0.000 1.096 448 T CB 0.196 69.084 68.868 0.032 0.000 1.131 448 T HN 0.017 nan 8.240 nan 0.000 0.445 449 L N 1.281 122.515 121.223 0.018 0.000 2.375 449 L HA 0.743 5.082 4.340 -0.001 0.000 0.268 449 L C 0.016 176.856 176.870 -0.049 0.000 1.058 449 L CA -0.165 54.672 54.840 -0.004 0.000 0.803 449 L CB 1.894 43.955 42.059 0.003 0.000 1.212 449 L HN 0.149 nan 8.230 nan 0.000 0.451 450 T N -0.793 113.700 114.554 -0.101 0.000 2.770 450 T HA 0.287 4.636 4.350 -0.001 0.000 0.323 450 T C -1.393 173.205 174.700 -0.170 0.000 1.683 450 T CA -0.734 61.297 62.100 -0.116 0.000 1.024 450 T CB 0.667 69.533 68.868 -0.003 0.000 1.557 450 T HN 0.573 nan 8.240 nan 0.000 0.494 451 H N 1.265 120.342 119.070 0.012 0.000 2.511 451 H HA 0.382 4.937 4.556 -0.001 0.000 0.346 451 H C 0.066 175.394 175.328 -0.000 0.000 1.128 451 H CA -0.574 55.479 56.048 0.008 0.000 1.342 451 H CB 1.148 30.914 29.762 0.006 0.000 1.470 451 H HN 0.376 nan 8.280 nan 0.000 0.546 452 S N 2.513 118.277 115.700 0.106 0.000 3.483 452 S HA 0.208 4.677 4.470 -0.001 0.000 0.274 452 S C -0.375 174.250 174.600 0.041 0.000 1.289 452 S CA -0.454 57.775 58.200 0.047 0.000 0.938 452 S CB -0.587 62.621 63.200 0.013 0.000 1.453 452 S HN 0.693 nan 8.310 nan 0.000 0.494 453 S N 0.539 116.264 115.700 0.041 0.000 2.675 453 S HA 0.650 5.119 4.470 -0.001 0.000 0.297 453 S C -0.398 174.212 174.600 0.017 0.000 1.035 453 S CA -0.978 57.234 58.200 0.020 0.000 0.852 453 S CB 0.628 63.837 63.200 0.015 0.000 1.051 453 S HN 0.616 nan 8.310 nan 0.000 0.451 454 G N 0.743 109.545 108.800 0.003 0.000 3.140 454 G HA2 0.852 4.812 3.960 -0.001 0.000 0.271 454 G HA3 0.852 4.812 3.960 -0.001 0.000 0.271 454 G C -2.395 172.502 174.900 -0.005 0.000 1.370 454 G CA -1.271 43.830 45.100 0.002 0.000 1.014 454 G HN 0.745 nan 8.290 nan 0.000 0.541 455 P HA 0.000 nan 4.420 nan 0.000 0.216 455 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 455 P CB 0.000 31.698 31.700 -0.004 0.000 0.726