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 1qo5_1_J DATA FIRST_RESID 1 DATA SEQUENCE AHRFPALTQE QKKELSEIAQ SIVANGKGIL AADESVGTMG NRLQRIKVEN DATA SEQUENCE TEENRRQFRE ILFSVDSSIN QSIGGVILFH ETLYQKDSQG KLFRNILKEK DATA SEQUENCE GIVVGIKLDQ GGAPLAGTNK ETTIQGLDGL SERCAQYKKD GVDFGKWRAV DATA SEQUENCE LRIADQCPSS LAIQENANAL ARYASICQQN GLVPIVEPEV IPDGDHDLEH DATA SEQUENCE CQYVTEKVLA AVYKALNDHH VYLEGTLLKP NMVTAGHACT KKYTPEQVAM DATA SEQUENCE ATVTALHRTV PAAVPGICFL SGGMSEEDAT LNLNAINLCP LPKPWKLSFS DATA SEQUENCE YGRALQASAL AAWGGKAANK EATQEAFMKR AMANCQAAKG QYVHTGSSGA DATA SEQUENCE ASTQSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.643 177.584 0.098 0.000 1.274 1 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 1 A CB 0.000 18.807 19.000 -0.322 0.000 0.831 2 H N -0.859 118.274 119.070 0.105 0.000 2.170 2 H HA 0.256 4.812 4.556 -0.000 0.000 0.131 2 H C 1.737 177.166 175.328 0.169 0.000 1.173 2 H CA 0.627 56.746 56.048 0.119 0.000 1.147 2 H CB -0.285 29.544 29.762 0.113 0.000 0.697 2 H HN 0.486 nan 8.280 nan 0.000 0.259 3 R N 1.021 121.755 120.500 0.389 0.000 2.009 3 R HA -0.013 4.327 4.340 0.000 0.000 0.146 3 R C 0.003 176.277 176.300 -0.043 0.000 0.735 3 R CA 0.961 57.029 56.100 -0.053 0.000 1.462 3 R CB -1.302 28.799 30.300 -0.332 0.000 0.579 3 R HN 0.213 nan 8.270 nan 0.000 0.633 4 F N 2.477 122.396 119.950 -0.052 0.000 2.346 4 F HA -0.119 4.408 4.527 0.000 0.000 0.178 4 F C -1.773 173.956 175.800 -0.118 0.000 1.026 4 F CA -0.739 57.218 58.000 -0.071 0.000 0.831 4 F CB -1.517 37.444 39.000 -0.066 0.000 0.804 4 F HN 0.297 nan 8.300 nan 0.000 0.815 5 P HA 0.223 nan 4.420 nan 0.000 0.271 5 P C 0.397 177.687 177.300 -0.016 0.000 1.216 5 P CA 0.245 63.319 63.100 -0.044 0.000 0.776 5 P CB 1.518 33.182 31.700 -0.060 0.000 0.881 6 A N 3.692 126.502 122.820 -0.017 0.000 2.067 6 A HA 0.124 4.444 4.320 0.000 0.000 0.217 6 A C 1.016 178.594 177.584 -0.010 0.000 1.156 6 A CA 0.937 52.980 52.037 0.011 0.000 0.683 6 A CB -0.323 18.712 19.000 0.058 0.000 0.808 6 A HN 0.541 nan 8.150 nan 0.000 0.455 7 L N -1.113 120.083 121.223 -0.045 0.000 2.350 7 L HA 0.417 4.757 4.340 0.000 0.000 0.260 7 L C 0.385 177.193 176.870 -0.103 0.000 1.015 7 L CA -0.818 53.970 54.840 -0.087 0.000 0.821 7 L CB 2.318 44.277 42.059 -0.166 0.000 1.370 7 L HN 0.234 nan 8.230 nan 0.000 0.416 8 T N -3.052 111.442 114.554 -0.101 0.000 2.849 8 T HA 0.197 4.547 4.350 0.000 0.000 0.276 8 T C 0.582 175.206 174.700 -0.128 0.000 0.971 8 T CA -0.547 61.498 62.100 -0.091 0.000 0.949 8 T CB 1.275 70.104 68.868 -0.064 0.000 1.093 8 T HN 0.438 nan 8.240 nan 0.000 0.545 9 Q N 0.012 119.756 119.800 -0.093 0.000 2.083 9 Q HA -0.046 4.294 4.340 0.000 0.000 0.198 9 Q C 2.208 178.152 176.000 -0.092 0.000 0.969 9 Q CA 1.629 57.375 55.803 -0.095 0.000 0.838 9 Q CB -0.523 28.181 28.738 -0.056 0.000 0.900 9 Q HN 0.964 nan 8.270 nan 0.000 0.436 10 E N 0.655 120.815 120.200 -0.068 0.000 2.077 10 E HA -0.219 4.131 4.350 0.000 0.000 0.193 10 E C 1.743 178.303 176.600 -0.067 0.000 0.989 10 E CA 1.082 57.452 56.400 -0.051 0.000 0.800 10 E CB 0.130 29.808 29.700 -0.037 0.000 0.746 10 E HN 0.437 nan 8.360 nan 0.000 0.452 11 Q N 0.636 120.383 119.800 -0.089 0.000 2.061 11 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 11 Q C 2.288 178.208 176.000 -0.134 0.000 0.984 11 Q CA 1.766 57.512 55.803 -0.095 0.000 0.846 11 Q CB -0.221 28.462 28.738 -0.092 0.000 0.902 11 Q HN 0.194 nan 8.270 nan 0.000 0.421 12 K N 1.167 121.405 120.400 -0.270 0.000 2.020 12 K HA -0.211 4.109 4.320 0.000 0.000 0.212 12 K C 2.147 178.715 176.600 -0.054 0.000 1.050 12 K CA 1.502 57.544 56.287 -0.408 0.000 0.929 12 K CB -0.189 31.935 32.500 -0.627 0.000 0.714 12 K HN 0.088 nan 8.250 nan 0.000 0.443 13 K N 1.368 121.742 120.400 -0.043 0.000 2.044 13 K HA -0.276 4.044 4.320 0.000 0.000 0.210 13 K C 2.185 178.804 176.600 0.031 0.000 1.049 13 K CA 2.046 58.343 56.287 0.016 0.000 0.927 13 K CB -0.047 32.452 32.500 -0.001 0.000 0.713 13 K HN 0.221 nan 8.250 nan 0.000 0.443 14 E N 0.450 120.658 120.200 0.012 0.000 2.107 14 E HA -0.168 4.182 4.350 0.000 0.000 0.191 14 E C 2.112 178.741 176.600 0.048 0.000 0.982 14 E CA 0.862 57.276 56.400 0.024 0.000 0.809 14 E CB -0.039 29.669 29.700 0.014 0.000 0.756 14 E HN 0.374 nan 8.360 nan 0.000 0.459 15 L N 0.513 121.777 121.223 0.069 0.000 2.109 15 L HA -0.092 4.248 4.340 0.000 0.000 0.207 15 L C 2.792 179.739 176.870 0.128 0.000 1.086 15 L CA 1.059 55.966 54.840 0.113 0.000 0.760 15 L CB -0.401 41.757 42.059 0.164 0.000 0.910 15 L HN 0.129 nan 8.230 nan 0.000 0.437 16 S N -0.204 115.599 115.700 0.172 0.000 2.387 16 S HA -0.167 4.303 4.470 0.000 0.000 0.226 16 S C 1.846 176.479 174.600 0.055 0.000 1.026 16 S CA 1.199 59.474 58.200 0.125 0.000 0.972 16 S CB -0.016 63.291 63.200 0.179 0.000 0.814 16 S HN 0.422 nan 8.310 nan 0.000 0.477 17 E N 0.559 120.788 120.200 0.049 0.000 2.051 17 E HA -0.077 4.273 4.350 0.000 0.000 0.192 17 E C 1.978 178.582 176.600 0.007 0.000 0.991 17 E CA 1.568 57.981 56.400 0.022 0.000 0.799 17 E CB -0.189 29.522 29.700 0.019 0.000 0.748 17 E HN 0.558 nan 8.360 nan 0.000 0.449 18 I N 0.736 121.315 120.570 0.016 0.000 2.202 18 I HA -0.246 3.924 4.170 0.000 0.000 0.242 18 I C 2.462 178.553 176.117 -0.044 0.000 1.091 18 I CA 0.933 62.234 61.300 0.002 0.000 1.368 18 I CB -0.288 37.732 38.000 0.034 0.000 1.058 18 I HN 0.101 nan 8.210 nan 0.000 0.410 19 A N -0.007 122.791 122.820 -0.037 0.000 1.972 19 A HA -0.233 4.087 4.320 0.000 0.000 0.219 19 A C 2.209 179.738 177.584 -0.093 0.000 1.169 19 A CA 1.513 53.498 52.037 -0.087 0.000 0.635 19 A CB -0.466 18.502 19.000 -0.053 0.000 0.810 19 A HN 0.498 nan 8.150 nan 0.000 0.446 20 Q N -0.420 119.347 119.800 -0.056 0.000 2.212 20 Q HA -0.075 4.265 4.340 0.000 0.000 0.199 20 Q C 2.387 178.347 176.000 -0.066 0.000 0.950 20 Q CA 1.185 56.955 55.803 -0.055 0.000 0.863 20 Q CB -0.124 28.597 28.738 -0.028 0.000 0.944 20 Q HN 0.833 nan 8.270 nan 0.000 0.465 21 S N 0.936 116.600 115.700 -0.060 0.000 2.383 21 S HA -0.172 4.298 4.470 0.000 0.000 0.229 21 S C 1.895 176.440 174.600 -0.091 0.000 1.030 21 S CA 1.042 59.207 58.200 -0.057 0.000 1.002 21 S CB -0.458 62.719 63.200 -0.039 0.000 0.829 21 S HN 0.361 nan 8.310 nan 0.000 0.467 22 I N 1.682 122.167 120.570 -0.142 0.000 2.546 22 I HA -0.032 4.138 4.170 0.000 0.000 0.255 22 I C 1.519 177.514 176.117 -0.204 0.000 1.163 22 I CA 1.051 62.225 61.300 -0.210 0.000 1.457 22 I CB -0.171 37.608 38.000 -0.368 0.000 1.092 22 I HN 0.406 nan 8.210 nan 0.000 0.434 23 V N -2.847 116.966 119.914 -0.167 0.000 3.070 23 V HA 0.489 4.609 4.120 0.000 0.000 0.345 23 V C 1.689 177.728 176.094 -0.091 0.000 1.403 23 V CA 0.196 62.401 62.300 -0.159 0.000 1.155 23 V CB -0.222 31.509 31.823 -0.153 0.000 1.140 23 V HN 0.133 nan 8.190 nan 0.000 0.505 24 A N 1.964 124.740 122.820 -0.073 0.000 1.873 24 A HA 0.027 4.347 4.320 0.000 0.000 0.215 24 A C 1.052 178.620 177.584 -0.027 0.000 1.186 24 A CA 1.918 53.930 52.037 -0.042 0.000 0.616 24 A CB -0.437 18.543 19.000 -0.032 0.000 0.823 24 A HN 0.709 nan 8.150 nan 0.000 0.442 25 N N -2.221 116.466 118.700 -0.022 0.000 2.752 25 N HA 0.452 5.192 4.740 0.000 0.000 0.260 25 N C 0.245 175.764 175.510 0.016 0.000 1.562 25 N CA 0.476 53.526 53.050 0.001 0.000 0.788 25 N CB 1.311 39.800 38.487 0.003 0.000 1.192 25 N HN 0.508 nan 8.380 nan 0.000 0.503 26 G N 0.347 109.159 108.800 0.020 0.000 2.199 26 G HA2 -0.341 3.619 3.960 0.000 0.000 0.254 26 G HA3 -0.341 3.619 3.960 0.000 0.000 0.254 26 G C 0.085 175.014 174.900 0.049 0.000 0.982 26 G CA 0.009 45.142 45.100 0.055 0.000 0.632 26 G HN 0.402 nan 8.290 nan 0.000 0.529 27 K N 0.584 120.970 120.400 -0.022 0.000 2.230 27 K HA 0.518 4.838 4.320 0.000 0.000 0.253 27 K C 0.954 177.368 176.600 -0.311 0.000 1.008 27 K CA 0.194 56.443 56.287 -0.065 0.000 0.910 27 K CB 0.833 33.289 32.500 -0.073 0.000 0.994 27 K HN 0.372 nan 8.250 nan 0.000 0.495 28 G N 0.552 109.034 108.800 -0.530 0.000 3.251 28 G HA2 0.661 4.621 3.960 0.000 0.000 0.248 28 G HA3 0.661 4.621 3.960 0.000 0.000 0.248 28 G C -1.083 173.427 174.900 -0.650 0.000 1.320 28 G CA -0.879 43.380 45.100 -1.402 0.000 0.982 28 G HN 0.464 nan 8.290 nan 0.000 0.575 29 I N 0.463 120.632 120.570 -0.667 0.000 2.466 29 I HA 0.309 4.479 4.170 0.000 0.000 0.289 29 I C -1.078 175.095 176.117 0.094 0.000 1.026 29 I CA -0.692 60.511 61.300 -0.162 0.000 1.078 29 I CB 2.210 40.121 38.000 -0.148 0.000 1.249 29 I HN 0.330 nan 8.210 nan 0.000 0.429 30 L N 7.204 128.542 121.223 0.192 0.000 2.264 30 L HA 0.701 5.041 4.340 0.000 0.000 0.289 30 L C 0.019 177.008 176.870 0.198 0.000 1.044 30 L CA 0.089 55.093 54.840 0.274 0.000 0.807 30 L CB 1.235 43.471 42.059 0.294 0.000 1.192 30 L HN 0.657 nan 8.230 nan 0.000 0.425 31 A N 4.789 127.731 122.820 0.204 0.000 2.774 31 A HA 0.687 5.007 4.320 0.000 0.000 0.326 31 A C 0.694 178.357 177.584 0.132 0.000 1.478 31 A CA 0.092 52.226 52.037 0.161 0.000 1.099 31 A CB -0.058 19.045 19.000 0.171 0.000 1.148 31 A HN 1.110 nan 8.150 nan 0.000 0.519 32 A N 2.242 125.137 122.820 0.125 0.000 2.460 32 A HA 0.234 4.554 4.320 0.000 0.000 0.258 32 A C 0.782 178.438 177.584 0.120 0.000 1.300 32 A CA 0.387 52.498 52.037 0.124 0.000 0.913 32 A CB -0.110 19.010 19.000 0.200 0.000 1.031 32 A HN 0.716 nan 8.150 nan 0.000 0.512 33 D N 0.316 120.777 120.400 0.102 0.000 2.504 33 D HA 0.041 4.681 4.640 0.000 0.000 0.243 33 D C -0.560 175.766 176.300 0.043 0.000 1.203 33 D CA -0.113 53.959 54.000 0.120 0.000 0.847 33 D CB -0.294 40.571 40.800 0.109 0.000 0.973 33 D HN 0.333 nan 8.370 nan 0.000 0.490 34 E N 0.948 121.136 120.200 -0.019 0.000 2.452 34 E HA 0.092 4.442 4.350 0.000 0.000 0.261 34 E C 0.795 177.157 176.600 -0.397 0.000 0.987 34 E CA -0.067 56.249 56.400 -0.140 0.000 0.926 34 E CB 0.591 30.228 29.700 -0.105 0.000 0.934 34 E HN 0.324 nan 8.360 nan 0.000 0.452 35 S N 1.352 116.736 115.700 -0.526 0.000 2.640 35 S HA 0.077 4.547 4.470 0.000 0.000 0.262 35 S C 1.290 175.532 174.600 -0.596 0.000 1.232 35 S CA -0.680 56.890 58.200 -1.050 0.000 0.988 35 S CB 0.567 63.372 63.200 -0.658 0.000 1.034 35 S HN 0.287 nan 8.310 nan 0.000 0.569 36 V N 1.365 120.974 119.914 -0.507 0.000 2.332 36 V HA -0.073 4.047 4.120 0.000 0.000 0.248 36 V C 2.712 178.726 176.094 -0.134 0.000 1.055 36 V CA 2.352 64.537 62.300 -0.190 0.000 1.038 36 V CB -1.806 29.985 31.823 -0.053 0.000 0.651 36 V HN 1.033 nan 8.190 nan 0.000 0.450 37 G N -0.795 107.917 108.800 -0.146 0.000 2.403 37 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 37 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 37 G C 1.690 176.528 174.900 -0.103 0.000 1.154 37 G CA 1.354 46.395 45.100 -0.099 0.000 0.784 37 G HN 0.478 nan 8.290 nan 0.000 0.538 38 T N 0.927 115.396 114.554 -0.142 0.000 2.812 38 T HA -0.074 4.276 4.350 0.000 0.000 0.264 38 T C 2.314 176.952 174.700 -0.104 0.000 1.042 38 T CA 1.331 63.361 62.100 -0.117 0.000 1.140 38 T CB -0.169 68.622 68.868 -0.128 0.000 0.870 38 T HN 0.150 nan 8.240 nan 0.000 0.445 39 M N 1.850 121.375 119.600 -0.125 0.000 2.159 39 M HA 0.087 4.567 4.480 0.000 0.000 0.263 39 M C 2.287 178.546 176.300 -0.069 0.000 1.063 39 M CA 1.295 56.541 55.300 -0.090 0.000 1.110 39 M CB -1.168 31.382 32.600 -0.083 0.000 1.374 39 M HN 0.275 nan 8.290 nan 0.000 0.411 40 G N 0.249 109.011 108.800 -0.064 0.000 2.513 40 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 40 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 40 G C 1.433 176.305 174.900 -0.047 0.000 1.160 40 G CA 1.447 46.520 45.100 -0.045 0.000 0.767 40 G HN 0.521 nan 8.290 nan 0.000 0.571 41 N N 0.375 119.042 118.700 -0.055 0.000 2.188 41 N HA -0.045 4.695 4.740 0.000 0.000 0.184 41 N C 2.342 177.820 175.510 -0.054 0.000 1.018 41 N CA 0.692 53.711 53.050 -0.052 0.000 0.858 41 N CB -0.262 38.193 38.487 -0.053 0.000 0.989 41 N HN 0.238 nan 8.380 nan 0.000 0.426 42 R N 0.890 121.351 120.500 -0.065 0.000 2.066 42 R HA 0.081 4.421 4.340 0.000 0.000 0.232 42 R C 2.355 178.607 176.300 -0.080 0.000 1.131 42 R CA 0.478 56.531 56.100 -0.078 0.000 0.955 42 R CB -1.027 29.212 30.300 -0.101 0.000 0.851 42 R HN 0.290 nan 8.270 nan 0.000 0.432 43 L N 1.097 122.279 121.223 -0.068 0.000 2.083 43 L HA -0.189 4.151 4.340 0.000 0.000 0.209 43 L C 2.710 179.557 176.870 -0.039 0.000 1.083 43 L CA 1.040 55.857 54.840 -0.039 0.000 0.752 43 L CB -0.464 41.596 42.059 0.000 0.000 0.899 43 L HN 0.124 nan 8.230 nan 0.000 0.433 44 Q N 1.041 120.817 119.800 -0.039 0.000 2.045 44 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 44 Q C 2.191 178.166 176.000 -0.040 0.000 0.991 44 Q CA 1.860 57.640 55.803 -0.038 0.000 0.851 44 Q CB -0.278 28.439 28.738 -0.035 0.000 0.911 44 Q HN 0.263 nan 8.270 nan 0.000 0.418 45 R N -0.200 120.276 120.500 -0.041 0.000 2.174 45 R HA -0.160 4.180 4.340 0.000 0.000 0.253 45 R C 1.791 178.067 176.300 -0.039 0.000 1.165 45 R CA 1.685 57.763 56.100 -0.038 0.000 0.984 45 R CB -0.653 29.624 30.300 -0.038 0.000 0.873 45 R HN 0.571 nan 8.270 nan 0.000 0.456 46 I N -2.045 118.497 120.570 -0.046 0.000 3.889 46 I HA 0.206 4.376 4.170 0.000 0.000 0.332 46 I C -0.628 175.444 176.117 -0.074 0.000 1.493 46 I CA -0.428 60.840 61.300 -0.052 0.000 1.158 46 I CB 0.152 38.126 38.000 -0.043 0.000 1.117 46 I HN -0.143 nan 8.210 nan 0.000 0.411 47 K N 1.030 121.393 120.400 -0.061 0.000 3.451 47 K HA -0.113 4.207 4.320 0.000 0.000 0.273 47 K C -0.715 175.835 176.600 -0.084 0.000 0.944 47 K CA 0.243 56.492 56.287 -0.063 0.000 0.734 47 K CB -1.264 31.201 32.500 -0.058 0.000 1.437 47 K HN 0.370 nan 8.250 nan 0.000 0.454 48 V N 0.890 120.757 119.914 -0.079 0.000 2.495 48 V HA 0.149 4.269 4.120 0.000 0.000 0.298 48 V C 0.481 176.553 176.094 -0.038 0.000 1.031 48 V CA -0.796 61.450 62.300 -0.091 0.000 0.871 48 V CB 1.730 33.486 31.823 -0.112 0.000 0.988 48 V HN 0.325 nan 8.190 nan 0.000 0.432 49 E N 3.851 124.032 120.200 -0.032 0.000 2.415 49 E HA -0.018 4.332 4.350 0.000 0.000 0.263 49 E C 0.346 176.955 176.600 0.016 0.000 0.995 49 E CA 0.011 56.405 56.400 -0.010 0.000 0.915 49 E CB 0.376 30.071 29.700 -0.008 0.000 0.951 49 E HN 0.722 nan 8.360 nan 0.000 0.449 50 N N 3.433 122.140 118.700 0.012 0.000 2.406 50 N HA 0.004 4.744 4.740 0.000 0.000 0.269 50 N C -1.195 174.336 175.510 0.034 0.000 1.210 50 N CA 0.111 53.174 53.050 0.022 0.000 0.966 50 N CB 0.460 38.949 38.487 0.003 0.000 1.293 50 N HN 0.250 nan 8.380 nan 0.000 0.491 51 T N 1.676 116.263 114.554 0.056 0.000 2.893 51 T HA 0.065 4.415 4.350 0.000 0.000 0.291 51 T C 1.028 175.774 174.700 0.077 0.000 1.028 51 T CA -0.617 61.518 62.100 0.059 0.000 0.995 51 T CB 1.948 70.854 68.868 0.062 0.000 1.051 51 T HN 0.547 nan 8.240 nan 0.000 0.470 52 E N 1.372 121.617 120.200 0.075 0.000 2.070 52 E HA -0.240 4.110 4.350 0.000 0.000 0.197 52 E C 1.578 178.237 176.600 0.099 0.000 1.004 52 E CA 1.687 58.142 56.400 0.091 0.000 0.805 52 E CB 0.101 29.852 29.700 0.086 0.000 0.744 52 E HN 0.589 nan 8.360 nan 0.000 0.451 53 E N 0.824 121.079 120.200 0.091 0.000 2.085 53 E HA -0.206 4.144 4.350 0.000 0.000 0.194 53 E C 1.694 178.384 176.600 0.151 0.000 0.994 53 E CA 1.668 58.130 56.400 0.104 0.000 0.801 53 E CB -0.220 29.532 29.700 0.086 0.000 0.743 53 E HN 0.276 nan 8.360 nan 0.000 0.453 54 N N 0.159 118.963 118.700 0.173 0.000 2.142 54 N HA -0.094 4.646 4.740 0.000 0.000 0.186 54 N C 1.785 177.440 175.510 0.241 0.000 1.023 54 N CA 0.984 54.210 53.050 0.293 0.000 0.852 54 N CB -0.245 38.408 38.487 0.277 0.000 0.998 54 N HN 0.193 nan 8.380 nan 0.000 0.424 55 R N 0.780 121.371 120.500 0.151 0.000 2.073 55 R HA -0.041 4.299 4.340 0.000 0.000 0.234 55 R C 2.264 178.622 176.300 0.096 0.000 1.134 55 R CA 0.933 57.096 56.100 0.104 0.000 0.952 55 R CB -0.265 30.094 30.300 0.099 0.000 0.850 55 R HN 0.243 nan 8.270 nan 0.000 0.433 56 R N 1.138 121.718 120.500 0.132 0.000 2.096 56 R HA -0.163 4.177 4.340 0.000 0.000 0.235 56 R C 2.163 178.543 176.300 0.133 0.000 1.127 56 R CA 1.561 57.770 56.100 0.181 0.000 0.968 56 R CB -0.025 30.362 30.300 0.145 0.000 0.861 56 R HN 0.325 nan 8.270 nan 0.000 0.440 57 Q N -0.702 119.167 119.800 0.115 0.000 2.050 57 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 57 Q C 1.878 177.774 176.000 -0.173 0.000 0.980 57 Q CA 1.867 57.725 55.803 0.092 0.000 0.840 57 Q CB -0.171 28.740 28.738 0.289 0.000 0.898 57 Q HN 0.295 nan 8.270 nan 0.000 0.424 58 F N 1.029 120.629 119.950 -0.583 0.000 2.134 58 F HA -0.142 4.385 4.527 0.000 0.000 0.299 58 F C 2.044 177.381 175.800 -0.771 0.000 1.097 58 F CA 1.396 58.796 58.000 -1.001 0.000 1.264 58 F CB 0.062 38.363 39.000 -1.166 0.000 1.001 58 F HN -0.120 nan 8.300 nan 0.000 0.479 59 R N 0.102 120.168 120.500 -0.723 0.000 2.115 59 R HA -0.158 4.182 4.340 0.000 0.000 0.230 59 R C 2.281 177.696 176.300 -1.475 0.000 1.111 59 R CA 1.423 56.778 56.100 -1.243 0.000 0.976 59 R CB -0.504 29.233 30.300 -0.938 0.000 0.870 59 R HN 0.479 nan 8.270 nan 0.000 0.445 60 E N 1.093 120.804 120.200 -0.815 0.000 2.150 60 E HA -0.180 4.170 4.350 0.000 0.000 0.193 60 E C 1.743 178.054 176.600 -0.482 0.000 0.985 60 E CA 0.980 57.038 56.400 -0.570 0.000 0.814 60 E CB 0.009 29.731 29.700 0.037 0.000 0.752 60 E HN 0.328 nan 8.360 nan 0.000 0.466 61 I N 0.950 121.191 120.570 -0.547 0.000 2.142 61 I HA -0.291 3.879 4.170 0.000 0.000 0.240 61 I C 2.483 178.302 176.117 -0.497 0.000 1.078 61 I CA 0.948 61.973 61.300 -0.458 0.000 1.343 61 I CB -0.265 37.411 38.000 -0.540 0.000 1.046 61 I HN 0.219 nan 8.210 nan 0.000 0.405 62 L N -0.047 120.679 121.223 -0.828 0.000 2.017 62 L HA -0.200 4.140 4.340 0.000 0.000 0.208 62 L C 2.508 179.156 176.870 -0.369 0.000 1.073 62 L CA 1.690 56.061 54.840 -0.781 0.000 0.745 62 L CB -0.699 40.629 42.059 -1.218 0.000 0.894 62 L HN 0.197 nan 8.230 nan 0.000 0.432 63 F N -0.135 119.517 119.950 -0.496 0.000 2.502 63 F HA -0.101 4.426 4.527 0.000 0.000 0.298 63 F C 2.371 178.053 175.800 -0.197 0.000 1.111 63 F CA 0.374 58.161 58.000 -0.355 0.000 1.445 63 F CB -0.251 38.443 39.000 -0.510 0.000 1.081 63 F HN 0.183 nan 8.300 nan 0.000 0.558 64 S N 0.122 115.806 115.700 -0.027 0.000 2.660 64 S HA 0.157 4.627 4.470 0.000 0.000 0.227 64 S C 0.482 175.101 174.600 0.031 0.000 0.948 64 S CA -0.367 57.843 58.200 0.016 0.000 0.948 64 S CB -1.420 61.778 63.200 -0.002 0.000 0.779 64 S HN 0.121 nan 8.310 nan 0.000 0.487 65 V N -0.620 119.333 119.914 0.064 0.000 3.237 65 V HA 0.266 4.386 4.120 0.000 0.000 0.305 65 V C 0.574 176.704 176.094 0.060 0.000 1.096 65 V CA -0.918 61.429 62.300 0.079 0.000 1.130 65 V CB 0.162 32.073 31.823 0.146 0.000 1.048 65 V HN 0.353 nan 8.190 nan 0.000 0.484 66 D N 1.847 122.271 120.400 0.040 0.000 2.548 66 D HA -0.087 4.553 4.640 0.000 0.000 0.231 66 D C 1.553 177.869 176.300 0.026 0.000 1.142 66 D CA 1.129 55.145 54.000 0.026 0.000 0.866 66 D CB 1.539 42.348 40.800 0.014 0.000 1.190 66 D HN 1.034 nan 8.370 nan 0.000 0.469 67 S N 2.708 118.421 115.700 0.022 0.000 2.392 67 S HA -0.257 4.213 4.470 0.000 0.000 0.232 67 S C 2.069 176.675 174.600 0.011 0.000 1.041 67 S CA 1.871 60.082 58.200 0.018 0.000 1.026 67 S CB -0.390 62.819 63.200 0.015 0.000 0.845 67 S HN 0.505 nan 8.310 nan 0.000 0.465 68 S N 1.204 116.907 115.700 0.005 0.000 2.441 68 S HA -0.220 4.250 4.470 0.000 0.000 0.249 68 S C 1.510 176.103 174.600 -0.012 0.000 1.097 68 S CA 1.584 59.781 58.200 -0.005 0.000 1.080 68 S CB -0.847 62.345 63.200 -0.013 0.000 0.914 68 S HN 0.669 nan 8.310 nan 0.000 0.464 69 I N 2.288 122.851 120.570 -0.010 0.000 2.399 69 I HA -0.209 3.961 4.170 0.000 0.000 0.254 69 I C 1.531 177.649 176.117 0.002 0.000 1.146 69 I CA 1.517 62.804 61.300 -0.022 0.000 1.412 69 I CB -0.548 37.465 38.000 0.021 0.000 1.076 69 I HN 0.353 nan 8.210 nan 0.000 0.432 70 N N -0.107 118.600 118.700 0.011 0.000 2.430 70 N HA -0.235 4.505 4.740 0.000 0.000 0.186 70 N C 1.408 176.922 175.510 0.007 0.000 1.032 70 N CA 0.938 53.994 53.050 0.011 0.000 0.893 70 N CB -0.091 38.399 38.487 0.005 0.000 0.957 70 N HN 0.627 nan 8.380 nan 0.000 0.442 71 Q N -0.629 119.173 119.800 0.002 0.000 2.389 71 Q HA 0.093 4.433 4.340 0.000 0.000 0.204 71 Q C 1.285 177.296 176.000 0.018 0.000 0.944 71 Q CA 0.710 56.516 55.803 0.005 0.000 0.908 71 Q CB 0.535 29.273 28.738 0.001 0.000 1.002 71 Q HN 0.275 nan 8.270 nan 0.000 0.493 72 S N -0.221 115.495 115.700 0.025 0.000 2.641 72 S HA 0.176 4.646 4.470 0.000 0.000 0.239 72 S C 0.567 175.241 174.600 0.124 0.000 1.081 72 S CA -0.179 58.068 58.200 0.077 0.000 0.904 72 S CB 0.724 63.941 63.200 0.030 0.000 0.803 72 S HN 0.096 nan 8.310 nan 0.000 0.510 73 I N 2.936 123.554 120.570 0.080 0.000 2.312 73 I HA 0.333 4.503 4.170 0.000 0.000 0.291 73 I C 1.350 177.476 176.117 0.014 0.000 1.031 73 I CA -0.002 61.349 61.300 0.085 0.000 1.293 73 I CB 0.540 38.626 38.000 0.143 0.000 1.403 73 I HN 0.316 nan 8.210 nan 0.000 0.484 74 G N 4.645 113.412 108.800 -0.055 0.000 2.796 74 G HA2 0.403 4.363 3.960 0.000 0.000 0.210 74 G HA3 0.403 4.363 3.960 0.000 0.000 0.210 74 G C 0.560 175.427 174.900 -0.055 0.000 1.146 74 G CA 0.283 45.341 45.100 -0.071 0.000 0.779 74 G HN 0.768 nan 8.290 nan 0.000 0.535 75 G N -1.301 107.480 108.800 -0.031 0.000 2.673 75 G HA2 0.484 4.444 3.960 0.000 0.000 0.292 75 G HA3 0.484 4.444 3.960 0.000 0.000 0.292 75 G C -2.139 172.839 174.900 0.130 0.000 1.450 75 G CA -0.390 44.757 45.100 0.077 0.000 0.837 75 G HN 0.383 nan 8.290 nan 0.000 0.505 76 V N 1.221 121.227 119.914 0.153 0.000 2.577 76 V HA 0.458 4.578 4.120 0.000 0.000 0.303 76 V C -0.250 175.854 176.094 0.018 0.000 1.042 76 V CA -0.599 61.742 62.300 0.067 0.000 0.872 76 V CB 1.687 33.435 31.823 -0.125 0.000 0.998 76 V HN 0.671 nan 8.190 nan 0.000 0.423 77 I N 5.731 126.331 120.570 0.050 0.000 2.304 77 I HA 0.400 4.570 4.170 0.000 0.000 0.291 77 I C -0.363 175.733 176.117 -0.035 0.000 1.018 77 I CA -0.222 61.044 61.300 -0.057 0.000 1.260 77 I CB 0.953 38.977 38.000 0.040 0.000 1.390 77 I HN 0.346 nan 8.210 nan 0.000 0.475 78 L N 5.892 127.053 121.223 -0.103 0.000 2.343 78 L HA 0.455 4.795 4.340 0.000 0.000 0.275 78 L C -0.030 176.867 176.870 0.044 0.000 1.056 78 L CA -0.614 54.220 54.840 -0.010 0.000 0.804 78 L CB 1.273 43.276 42.059 -0.094 0.000 1.203 78 L HN 0.437 nan 8.230 nan 0.000 0.440 79 F N 0.956 120.901 119.950 -0.009 0.000 2.390 79 F HA 0.123 4.650 4.527 -0.000 0.000 0.307 79 F C 1.805 177.635 175.800 0.050 0.000 1.227 79 F CA 0.076 58.086 58.000 0.016 0.000 1.179 79 F CB 0.400 39.427 39.000 0.045 0.000 1.280 79 F HN 0.502 nan 8.300 nan 0.000 0.548 80 H N 1.144 119.583 119.070 -1.052 0.000 2.353 80 H HA -0.145 4.411 4.556 0.000 0.000 0.300 80 H C 1.889 177.097 175.328 -0.199 0.000 1.090 80 H CA 2.163 57.904 56.048 -0.512 0.000 1.327 80 H CB -0.034 29.445 29.762 -0.470 0.000 1.383 80 H HN 0.854 nan 8.280 nan 0.000 0.508 81 E N 0.165 120.202 120.200 -0.272 0.000 2.031 81 E HA -0.142 4.208 4.350 0.000 0.000 0.193 81 E C 1.916 178.548 176.600 0.055 0.000 0.994 81 E CA 1.876 58.287 56.400 0.019 0.000 0.800 81 E CB -0.351 29.482 29.700 0.221 0.000 0.752 81 E HN 0.279 nan 8.360 nan 0.000 0.447 82 T N 1.501 116.136 114.554 0.135 0.000 2.803 82 T HA -0.147 4.203 4.350 0.000 0.000 0.269 82 T C 1.747 176.483 174.700 0.061 0.000 1.052 82 T CA 1.192 63.414 62.100 0.203 0.000 1.136 82 T CB -0.305 68.759 68.868 0.327 0.000 0.864 82 T HN 0.149 nan 8.240 nan 0.000 0.467 83 L N 0.107 121.231 121.223 -0.166 0.000 2.353 83 L HA 0.000 4.340 4.340 0.000 0.000 0.220 83 L C 1.101 177.553 176.870 -0.697 0.000 1.133 83 L CA 1.533 56.106 54.840 -0.444 0.000 0.798 83 L CB -0.432 41.215 42.059 -0.687 0.000 0.922 83 L HN 0.329 nan 8.230 nan 0.000 0.445 84 Y N -1.523 118.689 120.300 -0.147 0.000 2.481 84 Y HA 0.294 4.844 4.550 0.000 0.000 0.247 84 Y C 0.881 176.694 175.900 -0.144 0.000 1.151 84 Y CA -0.608 57.408 58.100 -0.139 0.000 1.238 84 Y CB 0.120 38.479 38.460 -0.168 0.000 1.179 84 Y HN 0.187 nan 8.280 nan 0.000 0.524 85 Q N 0.848 120.587 119.800 -0.102 0.000 2.260 85 Q HA 0.374 4.714 4.340 0.000 0.000 0.238 85 Q C -0.566 175.022 176.000 -0.685 0.000 0.948 85 Q CA -0.430 55.189 55.803 -0.307 0.000 0.895 85 Q CB 1.520 30.079 28.738 -0.298 0.000 1.218 85 Q HN 0.137 nan 8.270 nan 0.000 0.470 86 K N 0.639 120.607 120.400 -0.721 0.000 2.281 86 K HA 0.188 4.508 4.320 0.000 0.000 0.242 86 K C -0.891 175.341 176.600 -0.613 0.000 0.971 86 K CA -0.738 55.175 56.287 -0.624 0.000 0.834 86 K CB 1.199 33.552 32.500 -0.244 0.000 1.181 86 K HN 0.579 nan 8.250 nan 0.000 0.435 87 D N -0.513 119.808 120.400 -0.132 0.000 2.348 87 D HA 0.013 4.653 4.640 0.000 0.000 0.272 87 D C 0.320 176.655 176.300 0.058 0.000 1.237 87 D CA -0.329 53.780 54.000 0.182 0.000 1.042 87 D CB -0.045 40.907 40.800 0.253 0.000 1.117 87 D HN 0.176 nan 8.370 nan 0.000 0.548 88 S N -1.486 114.269 115.700 0.091 0.000 2.720 88 S HA -0.016 4.454 4.470 0.000 0.000 0.222 88 S C 0.613 175.236 174.600 0.040 0.000 0.958 88 S CA 0.230 58.463 58.200 0.055 0.000 0.943 88 S CB -0.297 62.941 63.200 0.063 0.000 0.779 88 S HN 0.304 nan 8.310 nan 0.000 0.526 89 Q N -0.194 119.629 119.800 0.037 0.000 2.139 89 Q HA 0.348 4.688 4.340 0.000 0.000 0.219 89 Q C 0.936 176.944 176.000 0.013 0.000 0.805 89 Q CA 0.204 56.023 55.803 0.027 0.000 1.024 89 Q CB 0.799 29.556 28.738 0.032 0.000 1.163 89 Q HN 0.382 nan 8.270 nan 0.000 0.485 90 G N 1.371 110.170 108.800 -0.002 0.000 2.249 90 G HA2 -0.370 3.590 3.960 0.000 0.000 0.273 90 G HA3 -0.370 3.590 3.960 0.000 0.000 0.273 90 G C -0.011 174.879 174.900 -0.017 0.000 1.036 90 G CA 0.767 45.852 45.100 -0.024 0.000 0.824 90 G HN 0.243 nan 8.290 nan 0.000 0.504 91 K N 0.066 120.469 120.400 0.006 0.000 2.234 91 K HA 0.594 4.914 4.320 0.000 0.000 0.282 91 K C 1.033 177.636 176.600 0.005 0.000 1.039 91 K CA -0.942 55.358 56.287 0.022 0.000 0.928 91 K CB 0.337 32.870 32.500 0.055 0.000 1.039 91 K HN 0.191 nan 8.250 nan 0.000 0.470 92 L N 5.259 126.477 121.223 -0.007 0.000 2.485 92 L HA -0.043 4.297 4.340 0.000 0.000 0.275 92 L C 1.149 178.074 176.870 0.092 0.000 1.207 92 L CA -0.330 54.490 54.840 -0.034 0.000 0.855 92 L CB 0.126 42.173 42.059 -0.020 0.000 1.114 92 L HN 0.772 nan 8.230 nan 0.000 0.485 93 F N 1.235 121.194 119.950 0.014 0.000 2.065 93 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 93 F C 2.472 178.211 175.800 -0.102 0.000 1.112 93 F CA 1.356 59.373 58.000 0.027 0.000 1.212 93 F CB -0.698 38.386 39.000 0.140 0.000 0.975 93 F HN 0.518 nan 8.300 nan 0.000 0.476 94 R N 0.150 120.688 120.500 0.062 0.000 2.153 94 R HA -0.223 4.117 4.340 0.000 0.000 0.252 94 R C 1.736 178.006 176.300 -0.050 0.000 1.158 94 R CA 1.697 57.751 56.100 -0.077 0.000 0.975 94 R CB -0.454 29.783 30.300 -0.105 0.000 0.871 94 R HN 0.340 nan 8.270 nan 0.000 0.450 95 N N 0.098 118.796 118.700 -0.003 0.000 2.416 95 N HA -0.010 4.730 4.740 0.000 0.000 0.177 95 N C 1.757 177.275 175.510 0.014 0.000 1.036 95 N CA 0.609 53.660 53.050 0.002 0.000 0.901 95 N CB 0.036 38.529 38.487 0.010 0.000 0.976 95 N HN 0.246 nan 8.380 nan 0.000 0.444 96 I N 0.799 121.395 120.570 0.043 0.000 2.226 96 I HA -0.215 3.955 4.170 0.000 0.000 0.245 96 I C 1.999 178.110 176.117 -0.009 0.000 1.100 96 I CA 0.928 62.255 61.300 0.044 0.000 1.374 96 I CB -0.086 37.977 38.000 0.105 0.000 1.057 96 I HN 0.037 nan 8.210 nan 0.000 0.413 97 L N 0.245 121.427 121.223 -0.070 0.000 2.044 97 L HA -0.176 4.164 4.340 0.000 0.000 0.205 97 L C 2.558 179.389 176.870 -0.066 0.000 1.075 97 L CA 1.422 56.191 54.840 -0.118 0.000 0.747 97 L CB -0.515 41.385 42.059 -0.265 0.000 0.903 97 L HN 0.119 nan 8.230 nan 0.000 0.435 98 K N 0.032 120.399 120.400 -0.055 0.000 2.097 98 K HA -0.190 4.130 4.320 0.000 0.000 0.206 98 K C 1.949 178.541 176.600 -0.014 0.000 1.049 98 K CA 1.378 57.647 56.287 -0.030 0.000 0.933 98 K CB -0.122 32.364 32.500 -0.024 0.000 0.717 98 K HN 0.375 nan 8.250 nan 0.000 0.442 99 E N 0.877 121.072 120.200 -0.008 0.000 2.153 99 E HA -0.162 4.188 4.350 0.000 0.000 0.194 99 E C 1.485 178.087 176.600 0.003 0.000 0.988 99 E CA 0.951 57.352 56.400 0.001 0.000 0.811 99 E CB 0.041 29.746 29.700 0.009 0.000 0.746 99 E HN 0.221 nan 8.360 nan 0.000 0.466 100 K N -0.277 120.124 120.400 0.000 0.000 2.555 100 K HA 0.002 4.322 4.320 0.000 0.000 0.193 100 K C 0.706 177.308 176.600 0.002 0.000 1.032 100 K CA 0.437 56.726 56.287 0.005 0.000 1.004 100 K CB 0.306 32.810 32.500 0.008 0.000 0.804 100 K HN 0.234 nan 8.250 nan 0.000 0.496 101 G N 1.684 110.483 108.800 -0.002 0.000 2.171 101 G HA2 -0.238 3.722 3.960 0.000 0.000 0.238 101 G HA3 -0.238 3.722 3.960 0.000 0.000 0.238 101 G C -0.131 174.767 174.900 -0.003 0.000 1.039 101 G CA -0.327 44.773 45.100 -0.001 0.000 0.759 101 G HN 0.229 nan 8.290 nan 0.000 0.501 102 I N 0.455 121.020 120.570 -0.008 0.000 2.404 102 I HA 0.394 4.564 4.170 0.000 0.000 0.293 102 I C 0.697 176.816 176.117 0.003 0.000 0.992 102 I CA -1.293 60.004 61.300 -0.006 0.000 1.149 102 I CB 1.952 39.940 38.000 -0.020 0.000 1.315 102 I HN -0.103 nan 8.210 nan 0.000 0.446 103 V N 6.907 126.845 119.914 0.041 0.000 2.583 103 V HA 0.190 4.310 4.120 0.000 0.000 0.287 103 V C 0.269 176.462 176.094 0.165 0.000 1.051 103 V CA -0.532 61.831 62.300 0.105 0.000 1.010 103 V CB 1.442 33.352 31.823 0.145 0.000 0.988 103 V HN 0.378 nan 8.190 nan 0.000 0.478 104 V N 3.941 123.887 119.914 0.054 0.000 2.481 104 V HA 0.798 4.918 4.120 0.000 0.000 0.286 104 V C 0.715 176.587 176.094 -0.370 0.000 1.042 104 V CA 0.090 62.321 62.300 -0.116 0.000 0.928 104 V CB 1.377 33.099 31.823 -0.169 0.000 0.986 104 V HN 1.046 nan 8.190 nan 0.000 0.462 105 G N 3.154 111.516 108.800 -0.731 0.000 2.630 105 G HA2 0.781 4.741 3.960 0.000 0.000 0.296 105 G HA3 0.781 4.741 3.960 0.000 0.000 0.296 105 G C -1.756 172.704 174.900 -0.735 0.000 1.285 105 G CA -0.593 43.623 45.100 -1.474 0.000 0.958 105 G HN 0.585 nan 8.290 nan 0.000 0.479 106 I N -0.677 119.526 120.570 -0.611 0.000 2.722 106 I HA 0.458 4.628 4.170 0.000 0.000 0.295 106 I C -0.235 175.730 176.117 -0.254 0.000 1.161 106 I CA -1.227 59.804 61.300 -0.448 0.000 1.032 106 I CB 2.233 39.790 38.000 -0.738 0.000 1.244 106 I HN 0.452 nan 8.210 nan 0.000 0.421 107 K N 6.745 127.057 120.400 -0.147 0.000 2.383 107 K HA 0.255 4.575 4.320 0.000 0.000 0.286 107 K C -0.418 176.159 176.600 -0.038 0.000 1.051 107 K CA 0.185 56.448 56.287 -0.040 0.000 0.974 107 K CB 0.388 32.928 32.500 0.068 0.000 0.968 107 K HN 0.820 nan 8.250 nan 0.000 0.475 108 L N 3.093 124.315 121.223 -0.001 0.000 2.817 108 L HA 0.099 4.439 4.340 0.000 0.000 0.248 108 L C 0.282 177.106 176.870 -0.078 0.000 1.133 108 L CA -0.376 54.515 54.840 0.085 0.000 0.935 108 L CB 0.269 42.516 42.059 0.314 0.000 1.266 108 L HN 0.757 nan 8.230 nan 0.000 0.535 109 D N -0.689 119.451 120.400 -0.434 0.000 2.398 109 D HA 0.070 4.710 4.640 0.000 0.000 0.247 109 D C 0.109 176.111 176.300 -0.497 0.000 1.227 109 D CA -0.241 53.155 54.000 -1.006 0.000 0.980 109 D CB 0.608 40.476 40.800 -1.554 0.000 1.106 109 D HN -0.012 nan 8.370 nan 0.000 0.493 110 Q N -0.043 119.481 119.800 -0.460 0.000 2.227 110 Q HA 0.413 4.753 4.340 0.000 0.000 0.332 110 Q C -0.287 175.610 176.000 -0.172 0.000 0.878 110 Q CA -0.480 55.201 55.803 -0.203 0.000 1.120 110 Q CB 1.238 29.907 28.738 -0.115 0.000 1.315 110 Q HN 0.836 nan 8.270 nan 0.000 0.414 111 G N -0.189 108.473 108.800 -0.230 0.000 2.663 111 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 111 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 111 G C -0.160 174.663 174.900 -0.127 0.000 1.288 111 G CA -0.713 44.294 45.100 -0.154 0.000 0.836 111 G HN 0.375 nan 8.290 nan 0.000 0.584 112 G N -0.822 107.932 108.800 -0.077 0.000 2.504 112 G HA2 0.956 4.916 3.960 0.000 0.000 0.288 112 G HA3 0.956 4.916 3.960 0.000 0.000 0.288 112 G C 0.162 175.051 174.900 -0.018 0.000 1.182 112 G CA 0.518 45.594 45.100 -0.039 0.000 0.894 112 G HN 2.169 nan 8.290 nan 0.000 0.521 113 A N 1.153 123.975 122.820 0.003 0.000 2.475 113 A HA 0.879 5.199 4.320 0.000 0.000 0.301 113 A C -2.807 174.785 177.584 0.013 0.000 1.059 113 A CA -1.439 50.604 52.037 0.010 0.000 0.710 113 A CB 2.260 21.273 19.000 0.022 0.000 1.288 113 A HN 0.532 nan 8.150 nan 0.000 0.408 114 P HA 0.412 nan 4.420 nan 0.000 0.278 114 P C -1.118 176.191 177.300 0.015 0.000 1.238 114 P CA -0.264 62.843 63.100 0.011 0.000 0.794 114 P CB 0.942 32.647 31.700 0.007 0.000 0.955 115 L N 2.587 123.820 121.223 0.017 0.000 2.280 115 L HA 0.510 4.850 4.340 0.000 0.000 0.287 115 L C 0.503 177.382 176.870 0.015 0.000 1.023 115 L CA -0.984 53.867 54.840 0.018 0.000 0.819 115 L CB 0.369 42.440 42.059 0.020 0.000 1.212 115 L HN 0.443 nan 8.230 nan 0.000 0.420 116 A N 2.842 125.671 122.820 0.014 0.000 2.371 116 A HA 0.554 4.874 4.320 0.000 0.000 0.257 116 A C 1.095 178.686 177.584 0.013 0.000 1.089 116 A CA 0.355 52.400 52.037 0.013 0.000 0.794 116 A CB 0.042 19.049 19.000 0.012 0.000 1.029 116 A HN 1.441 nan 8.150 nan 0.000 0.488 117 G N 0.742 109.549 108.800 0.012 0.000 2.198 117 G HA2 -0.106 3.854 3.960 0.000 0.000 0.257 117 G HA3 -0.106 3.854 3.960 0.000 0.000 0.257 117 G C 0.194 175.102 174.900 0.014 0.000 1.042 117 G CA 0.587 45.694 45.100 0.012 0.000 0.791 117 G HN 1.243 nan 8.290 nan 0.000 0.502 118 T N -0.374 114.188 114.554 0.014 0.000 2.912 118 T HA 0.455 4.805 4.350 0.000 0.000 0.299 118 T C -0.064 174.644 174.700 0.014 0.000 1.052 118 T CA -0.430 61.679 62.100 0.015 0.000 0.996 118 T CB 1.229 70.106 68.868 0.015 0.000 1.070 118 T HN 0.334 nan 8.240 nan 0.000 0.465 119 N N 2.981 121.690 118.700 0.016 0.000 2.605 119 N HA 0.055 4.795 4.740 0.000 0.000 0.282 119 N C 0.058 175.576 175.510 0.014 0.000 1.206 119 N CA 0.235 53.295 53.050 0.015 0.000 1.074 119 N CB -0.692 37.806 38.487 0.019 0.000 1.434 119 N HN 0.661 nan 8.380 nan 0.000 0.506 120 K N 0.130 120.537 120.400 0.011 0.000 3.069 120 K HA -0.238 4.082 4.320 0.000 0.000 0.267 120 K C -0.584 176.021 176.600 0.009 0.000 1.082 120 K CA 0.884 57.176 56.287 0.009 0.000 0.782 120 K CB -1.147 31.358 32.500 0.008 0.000 1.230 120 K HN 0.686 nan 8.250 nan 0.000 0.488 121 E N 0.255 120.462 120.200 0.011 0.000 2.280 121 E HA 0.436 4.786 4.350 0.000 0.000 0.261 121 E C 0.632 177.240 176.600 0.013 0.000 1.088 121 E CA -0.205 56.202 56.400 0.012 0.000 0.915 121 E CB 1.320 31.029 29.700 0.015 0.000 1.141 121 E HN 0.332 nan 8.360 nan 0.000 0.433 122 T N -2.049 112.514 114.554 0.015 0.000 2.778 122 T HA 0.596 4.946 4.350 0.000 0.000 0.293 122 T C -0.256 174.463 174.700 0.031 0.000 1.144 122 T CA -0.820 61.291 62.100 0.019 0.000 1.010 122 T CB 1.619 70.494 68.868 0.011 0.000 1.325 122 T HN 0.437 nan 8.240 nan 0.000 0.515 123 T N -0.001 114.579 114.554 0.042 0.000 2.693 123 T HA 0.736 5.086 4.350 0.000 0.000 0.278 123 T C -0.976 173.774 174.700 0.084 0.000 0.994 123 T CA -0.881 61.263 62.100 0.073 0.000 1.033 123 T CB 1.040 69.961 68.868 0.088 0.000 1.342 123 T HN 0.669 nan 8.240 nan 0.000 0.538 124 I N 1.353 122.023 120.570 0.167 0.000 2.498 124 I HA 0.358 4.528 4.170 0.000 0.000 0.290 124 I C 0.051 176.283 176.117 0.191 0.000 1.032 124 I CA -0.675 60.701 61.300 0.127 0.000 1.073 124 I CB 1.940 40.074 38.000 0.223 0.000 1.251 124 I HN 0.699 nan 8.210 nan 0.000 0.426 125 Q N 2.808 122.609 119.800 0.002 0.000 2.237 125 Q HA 0.651 4.991 4.340 0.000 0.000 0.219 125 Q C 0.708 176.708 176.000 -0.000 0.000 0.999 125 Q CA -0.292 55.547 55.803 0.061 0.000 0.959 125 Q CB 1.528 30.273 28.738 0.013 0.000 1.173 125 Q HN 0.970 nan 8.270 nan 0.000 0.527 126 G N -0.661 108.227 108.800 0.148 0.000 2.559 126 G HA2 -0.166 3.794 3.960 0.000 0.000 0.202 126 G HA3 -0.166 3.794 3.960 0.000 0.000 0.202 126 G C 0.508 175.609 174.900 0.334 0.000 0.992 126 G CA -0.280 44.900 45.100 0.133 0.000 0.764 126 G HN 0.456 nan 8.290 nan 0.000 0.525 127 L N 0.934 122.377 121.223 0.367 0.000 2.209 127 L HA 0.230 4.570 4.340 0.000 0.000 0.207 127 L C 0.633 177.604 176.870 0.168 0.000 1.094 127 L CA 0.206 55.218 54.840 0.286 0.000 0.790 127 L CB -0.341 41.824 42.059 0.175 0.000 0.932 127 L HN 0.059 nan 8.230 nan 0.000 0.447 128 D N 1.226 121.703 120.400 0.128 0.000 2.488 128 D HA 0.110 4.750 4.640 0.000 0.000 0.238 128 D C 1.311 177.652 176.300 0.067 0.000 1.138 128 D CA 1.268 55.314 54.000 0.077 0.000 0.873 128 D CB 0.924 41.757 40.800 0.056 0.000 1.183 128 D HN 0.295 nan 8.370 nan 0.000 0.458 129 G N 1.671 110.501 108.800 0.049 0.000 2.205 129 G HA2 -0.361 3.599 3.960 0.000 0.000 0.269 129 G HA3 -0.361 3.599 3.960 0.000 0.000 0.269 129 G C 1.091 176.022 174.900 0.053 0.000 0.977 129 G CA 0.651 45.773 45.100 0.035 0.000 0.652 129 G HN 0.500 nan 8.290 nan 0.000 0.539 130 L N 1.206 122.487 121.223 0.096 0.000 2.081 130 L HA 0.014 4.354 4.340 0.000 0.000 0.212 130 L C 2.707 179.635 176.870 0.096 0.000 1.080 130 L CA 3.023 57.945 54.840 0.136 0.000 0.754 130 L CB -1.041 41.136 42.059 0.197 0.000 0.893 130 L HN 0.323 nan 8.230 nan 0.000 0.433 131 S N -0.776 114.963 115.700 0.065 0.000 2.359 131 S HA -0.222 4.248 4.470 0.000 0.000 0.224 131 S C 1.756 176.373 174.600 0.028 0.000 1.035 131 S CA 1.662 59.888 58.200 0.043 0.000 1.018 131 S CB -0.137 63.081 63.200 0.029 0.000 0.876 131 S HN 0.635 nan 8.310 nan 0.000 0.448 132 E N 0.762 120.968 120.200 0.010 0.000 2.106 132 E HA -0.020 4.330 4.350 0.000 0.000 0.192 132 E C 2.298 178.865 176.600 -0.055 0.000 0.984 132 E CA 0.809 57.198 56.400 -0.018 0.000 0.806 132 E CB -0.148 29.537 29.700 -0.025 0.000 0.750 132 E HN 0.390 nan 8.360 nan 0.000 0.458 133 R N -0.091 120.372 120.500 -0.061 0.000 2.081 133 R HA -0.075 4.265 4.340 0.000 0.000 0.235 133 R C 2.231 178.447 176.300 -0.141 0.000 1.131 133 R CA 1.441 57.435 56.100 -0.177 0.000 0.960 133 R CB -0.594 29.679 30.300 -0.045 0.000 0.856 133 R HN 0.266 nan 8.270 nan 0.000 0.436 134 C N -0.138 119.206 119.300 0.072 0.000 2.432 134 C HA -0.007 4.453 4.460 0.000 0.000 0.280 134 C C 2.756 177.807 174.990 0.101 0.000 1.353 134 C CA 0.634 59.757 59.018 0.175 0.000 1.766 134 C CB -0.825 26.998 27.740 0.139 0.000 1.924 134 C HN 0.565 nan 8.230 nan 0.000 0.509 135 A N -0.248 122.591 122.820 0.030 0.000 2.021 135 A HA -0.120 4.200 4.320 0.000 0.000 0.216 135 A C 2.093 179.688 177.584 0.019 0.000 1.163 135 A CA 1.462 53.515 52.037 0.026 0.000 0.676 135 A CB -0.430 18.574 19.000 0.007 0.000 0.818 135 A HN 0.525 nan 8.150 nan 0.000 0.453 136 Q N -1.129 118.654 119.800 -0.029 0.000 2.137 136 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 136 Q C 1.494 177.512 176.000 0.030 0.000 0.960 136 Q CA 1.637 57.417 55.803 -0.038 0.000 0.847 136 Q CB -0.539 28.111 28.738 -0.146 0.000 0.915 136 Q HN 0.656 nan 8.270 nan 0.000 0.448 137 Y N 0.332 120.676 120.300 0.073 0.000 2.242 137 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 137 Y C 2.166 178.073 175.900 0.012 0.000 1.137 137 Y CA 1.377 59.505 58.100 0.046 0.000 1.181 137 Y CB -0.522 37.957 38.460 0.033 0.000 0.989 137 Y HN 0.093 nan 8.280 nan 0.000 0.527 138 K N 0.993 121.497 120.400 0.173 0.000 2.044 138 K HA -0.198 4.122 4.320 0.000 0.000 0.210 138 K C 1.895 178.537 176.600 0.070 0.000 1.049 138 K CA 1.779 58.124 56.287 0.096 0.000 0.927 138 K CB -0.201 32.343 32.500 0.073 0.000 0.713 138 K HN 0.150 nan 8.250 nan 0.000 0.443 139 K N -0.042 120.397 120.400 0.066 0.000 2.097 139 K HA -0.103 4.217 4.320 0.000 0.000 0.206 139 K C 0.607 177.241 176.600 0.057 0.000 1.049 139 K CA 1.397 57.713 56.287 0.050 0.000 0.933 139 K CB -0.050 32.474 32.500 0.041 0.000 0.717 139 K HN 0.192 nan 8.250 nan 0.000 0.442 140 D N -0.501 119.949 120.400 0.083 0.000 2.344 140 D HA 0.072 4.712 4.640 0.000 0.000 0.242 140 D C 0.851 177.165 176.300 0.024 0.000 1.159 140 D CA 0.501 54.548 54.000 0.079 0.000 0.859 140 D CB 0.412 41.301 40.800 0.149 0.000 0.925 140 D HN 0.416 nan 8.370 nan 0.000 0.510 141 G N -0.590 108.221 108.800 0.018 0.000 2.225 141 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 141 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 141 G C 0.566 175.452 174.900 -0.024 0.000 0.988 141 G CA 0.255 45.350 45.100 -0.008 0.000 0.625 141 G HN 0.321 nan 8.290 nan 0.000 0.527 142 V N 1.141 121.036 119.914 -0.031 0.000 2.811 142 V HA 0.405 4.525 4.120 0.000 0.000 0.302 142 V C 0.905 176.993 176.094 -0.010 0.000 1.063 142 V CA 0.899 63.153 62.300 -0.077 0.000 1.088 142 V CB 1.540 33.295 31.823 -0.113 0.000 0.982 142 V HN 0.278 nan 8.190 nan 0.000 0.485 143 D N 1.332 121.734 120.400 0.003 0.000 2.510 143 D HA 0.214 4.854 4.640 0.000 0.000 0.234 143 D C -0.267 176.158 176.300 0.209 0.000 1.178 143 D CA 0.429 54.490 54.000 0.103 0.000 0.816 143 D CB 1.164 42.050 40.800 0.143 0.000 1.143 143 D HN 0.529 nan 8.370 nan 0.000 0.526 144 F N -0.638 119.308 119.950 -0.006 0.000 2.668 144 F HA 0.717 5.244 4.527 0.000 0.000 0.309 144 F C -0.370 175.444 175.800 0.022 0.000 1.117 144 F CA -1.021 56.984 58.000 0.009 0.000 0.951 144 F CB 1.228 40.230 39.000 0.003 0.000 1.323 144 F HN -0.205 nan 8.300 nan 0.000 0.451 145 G N 1.036 109.939 108.800 0.171 0.000 3.013 145 G HA2 0.659 4.619 3.960 0.000 0.000 0.278 145 G HA3 0.659 4.619 3.960 0.000 0.000 0.278 145 G C -2.035 173.053 174.900 0.313 0.000 1.353 145 G CA -1.093 44.077 45.100 0.117 0.000 1.043 145 G HN 0.741 nan 8.290 nan 0.000 0.523 146 K N -0.189 120.389 120.400 0.297 0.000 2.571 146 K HA 0.214 4.534 4.320 0.000 0.000 0.252 146 K C -2.460 174.188 176.600 0.081 0.000 0.956 146 K CA -0.642 55.790 56.287 0.242 0.000 0.822 146 K CB 2.119 34.715 32.500 0.159 0.000 1.286 146 K HN 0.577 nan 8.250 nan 0.000 0.439 147 W N 6.558 127.680 121.300 -0.298 0.000 2.554 147 W HA 0.419 5.079 4.660 -0.000 0.000 0.324 147 W C -1.208 175.132 176.519 -0.298 0.000 1.018 147 W CA -0.629 56.382 57.345 -0.557 0.000 1.243 147 W CB 1.237 29.774 29.460 -1.537 0.000 1.345 147 W HN 0.692 nan 8.180 nan 0.000 0.441 148 R N 4.358 124.736 120.500 -0.204 0.000 2.393 148 R HA 0.733 5.073 4.340 0.000 0.000 0.310 148 R C -0.970 175.325 176.300 -0.007 0.000 0.968 148 R CA -0.222 55.855 56.100 -0.039 0.000 0.867 148 R CB 1.439 31.697 30.300 -0.069 0.000 1.124 148 R HN 0.422 nan 8.270 nan 0.000 0.450 149 A N 3.393 126.271 122.820 0.097 0.000 2.320 149 A HA 0.627 4.947 4.320 0.000 0.000 0.334 149 A C -1.092 176.514 177.584 0.037 0.000 1.147 149 A CA -0.713 51.379 52.037 0.092 0.000 0.820 149 A CB 1.896 20.968 19.000 0.121 0.000 1.218 149 A HN 0.495 nan 8.150 nan 0.000 0.482 150 V N 2.175 122.104 119.914 0.024 0.000 2.407 150 V HA 0.443 4.563 4.120 0.000 0.000 0.291 150 V C -0.973 175.128 176.094 0.012 0.000 1.018 150 V CA -0.080 62.227 62.300 0.012 0.000 0.842 150 V CB 0.919 32.741 31.823 -0.002 0.000 0.996 150 V HN 0.690 nan 8.190 nan 0.000 0.426 151 L N 6.142 127.370 121.223 0.009 0.000 2.376 151 L HA 0.663 5.003 4.340 0.000 0.000 0.275 151 L C 0.045 176.910 176.870 -0.009 0.000 0.987 151 L CA -0.473 54.367 54.840 0.001 0.000 0.828 151 L CB 2.002 44.060 42.059 -0.001 0.000 1.249 151 L HN 0.540 nan 8.230 nan 0.000 0.409 152 R N 2.956 123.449 120.500 -0.012 0.000 2.607 152 R HA 0.727 5.067 4.340 0.000 0.000 0.261 152 R C -0.795 175.466 176.300 -0.065 0.000 1.051 152 R CA -0.650 55.435 56.100 -0.024 0.000 1.110 152 R CB 1.381 31.678 30.300 -0.005 0.000 1.158 152 R HN 0.447 nan 8.270 nan 0.000 0.543 153 I N 1.100 121.598 120.570 -0.120 0.000 2.362 153 I HA 0.648 4.818 4.170 0.000 0.000 0.289 153 I C -0.334 175.747 176.117 -0.061 0.000 0.994 153 I CA -0.354 60.820 61.300 -0.210 0.000 1.158 153 I CB 1.552 39.147 38.000 -0.676 0.000 1.315 153 I HN 0.768 nan 8.210 nan 0.000 0.451 154 A N 4.527 127.350 122.820 0.004 0.000 2.483 154 A HA 0.313 4.633 4.320 0.000 0.000 0.294 154 A C -1.422 176.195 177.584 0.056 0.000 1.077 154 A CA -0.711 51.355 52.037 0.048 0.000 0.633 154 A CB 0.833 19.855 19.000 0.036 0.000 1.318 154 A HN 0.587 nan 8.150 nan 0.000 0.455 155 D N 0.743 121.174 120.400 0.053 0.000 2.581 155 D HA 0.132 4.772 4.640 0.000 0.000 0.238 155 D C 0.735 177.058 176.300 0.039 0.000 1.145 155 D CA 1.663 55.690 54.000 0.045 0.000 0.866 155 D CB 0.076 40.898 40.800 0.036 0.000 1.151 155 D HN 0.565 nan 8.370 nan 0.000 0.500 156 Q N 0.494 120.318 119.800 0.041 0.000 2.393 156 Q HA -0.251 4.089 4.340 0.000 0.000 0.235 156 Q C -0.545 175.477 176.000 0.036 0.000 0.823 156 Q CA 0.918 56.743 55.803 0.037 0.000 1.284 156 Q CB -1.740 27.015 28.738 0.029 0.000 1.669 156 Q HN 0.509 nan 8.270 nan 0.000 0.597 157 C N 0.637 119.959 119.300 0.037 0.000 2.456 157 C HA 0.580 5.040 4.460 0.000 0.000 0.325 157 C C -2.116 172.891 174.990 0.028 0.000 1.217 157 C CA -1.455 57.578 59.018 0.026 0.000 1.687 157 C CB 1.205 28.955 27.740 0.017 0.000 2.270 157 C HN 0.132 nan 8.230 nan 0.000 0.499 158 P HA 0.207 nan 4.420 nan 0.000 0.293 158 P C -0.165 177.154 177.300 0.031 0.000 1.313 158 P CA 0.313 63.424 63.100 0.018 0.000 0.787 158 P CB 1.005 32.710 31.700 0.008 0.000 0.910 159 S N 2.253 117.969 115.700 0.027 0.000 2.608 159 S HA 0.101 4.571 4.470 0.000 0.000 0.261 159 S C 1.363 175.978 174.600 0.025 0.000 1.314 159 S CA -0.080 58.137 58.200 0.029 0.000 0.992 159 S CB -0.068 63.146 63.200 0.024 0.000 0.935 159 S HN 0.359 nan 8.310 nan 0.000 0.564 160 S N 0.751 116.466 115.700 0.026 0.000 2.382 160 S HA -0.101 4.369 4.470 0.000 0.000 0.228 160 S C 1.666 176.276 174.600 0.017 0.000 1.027 160 S CA 1.076 59.289 58.200 0.021 0.000 0.991 160 S CB -0.734 62.478 63.200 0.021 0.000 0.823 160 S HN 0.679 nan 8.310 nan 0.000 0.469 161 L N 2.012 123.246 121.223 0.018 0.000 2.109 161 L HA 0.206 4.546 4.340 0.000 0.000 0.207 161 L C 2.319 179.199 176.870 0.016 0.000 1.086 161 L CA 1.507 56.357 54.840 0.017 0.000 0.760 161 L CB -1.168 40.902 42.059 0.017 0.000 0.910 161 L HN 0.216 nan 8.230 nan 0.000 0.437 162 A N 0.014 122.844 122.820 0.017 0.000 1.908 162 A HA -0.194 4.126 4.320 0.000 0.000 0.218 162 A C 2.260 179.852 177.584 0.013 0.000 1.181 162 A CA 2.270 54.317 52.037 0.017 0.000 0.627 162 A CB -0.854 18.156 19.000 0.017 0.000 0.818 162 A HN 0.511 nan 8.150 nan 0.000 0.445 163 I N -0.529 120.046 120.570 0.010 0.000 2.163 163 I HA -0.286 3.884 4.170 0.000 0.000 0.240 163 I C 2.841 178.956 176.117 -0.004 0.000 1.081 163 I CA 1.723 63.025 61.300 0.002 0.000 1.353 163 I CB -0.415 37.585 38.000 0.001 0.000 1.054 163 I HN 0.562 nan 8.210 nan 0.000 0.407 164 Q N 1.311 121.112 119.800 0.002 0.000 2.061 164 Q HA -0.314 4.026 4.340 0.000 0.000 0.204 164 Q C 2.058 178.058 176.000 0.000 0.000 0.984 164 Q CA 2.386 58.190 55.803 0.002 0.000 0.846 164 Q CB -0.158 28.585 28.738 0.008 0.000 0.902 164 Q HN 0.475 nan 8.270 nan 0.000 0.421 165 E N 0.767 120.971 120.200 0.006 0.000 2.072 165 E HA -0.147 4.203 4.350 0.000 0.000 0.191 165 E C 1.669 178.270 176.600 0.000 0.000 0.985 165 E CA 1.693 58.098 56.400 0.009 0.000 0.801 165 E CB -0.286 29.426 29.700 0.019 0.000 0.750 165 E HN 0.412 nan 8.360 nan 0.000 0.452 166 N N -0.065 118.637 118.700 0.003 0.000 2.244 166 N HA -0.079 4.661 4.740 0.000 0.000 0.183 166 N C 1.518 176.995 175.510 -0.054 0.000 1.016 166 N CA 1.205 54.257 53.050 0.004 0.000 0.866 166 N CB -0.102 38.398 38.487 0.023 0.000 0.980 166 N HN 0.333 nan 8.380 nan 0.000 0.430 167 A N 1.329 124.111 122.820 -0.064 0.000 1.968 167 A HA -0.023 4.297 4.320 0.000 0.000 0.217 167 A C 1.963 179.456 177.584 -0.153 0.000 1.169 167 A CA 0.800 52.772 52.037 -0.110 0.000 0.638 167 A CB -0.201 18.753 19.000 -0.076 0.000 0.812 167 A HN 0.271 nan 8.150 nan 0.000 0.446 168 N N 0.525 119.162 118.700 -0.106 0.000 2.216 168 N HA -0.077 4.663 4.740 0.000 0.000 0.183 168 N C 1.943 177.295 175.510 -0.262 0.000 1.017 168 N CA 1.230 54.192 53.050 -0.146 0.000 0.861 168 N CB -0.270 38.220 38.487 0.005 0.000 0.986 168 N HN 0.468 nan 8.380 nan 0.000 0.428 169 A N 1.757 124.445 122.820 -0.221 0.000 1.930 169 A HA -0.039 4.281 4.320 0.000 0.000 0.217 169 A C 2.383 179.569 177.584 -0.663 0.000 1.175 169 A CA 0.719 52.548 52.037 -0.348 0.000 0.627 169 A CB -0.706 18.206 19.000 -0.146 0.000 0.815 169 A HN 0.135 nan 8.150 nan 0.000 0.443 170 L N -0.651 120.238 121.223 -0.557 0.000 2.013 170 L HA -0.285 4.055 4.340 0.000 0.000 0.212 170 L C 3.094 179.787 176.870 -0.295 0.000 1.073 170 L CA 1.488 56.032 54.840 -0.493 0.000 0.753 170 L CB -0.459 41.428 42.059 -0.286 0.000 0.890 170 L HN 0.445 nan 8.230 nan 0.000 0.432 171 A N -0.851 121.735 122.820 -0.391 0.000 1.930 171 A HA -0.145 4.175 4.320 0.000 0.000 0.217 171 A C 2.367 179.619 177.584 -0.555 0.000 1.175 171 A CA 1.107 52.847 52.037 -0.495 0.000 0.627 171 A CB -0.329 18.253 19.000 -0.696 0.000 0.815 171 A HN 0.242 nan 8.150 nan 0.000 0.443 172 R N -1.364 118.821 120.500 -0.526 0.000 2.062 172 R HA -0.122 4.218 4.340 0.000 0.000 0.229 172 R C 2.131 178.286 176.300 -0.241 0.000 1.128 172 R CA 1.725 57.638 56.100 -0.312 0.000 0.960 172 R CB -1.177 28.997 30.300 -0.210 0.000 0.855 172 R HN 0.781 nan 8.270 nan 0.000 0.432 173 Y N 1.276 121.286 120.300 -0.484 0.000 2.207 173 Y HA -0.187 4.363 4.550 0.000 0.000 0.287 173 Y C 2.108 177.891 175.900 -0.194 0.000 1.156 173 Y CA 1.404 59.279 58.100 -0.373 0.000 1.182 173 Y CB -0.338 37.633 38.460 -0.815 0.000 0.979 173 Y HN 0.052 nan 8.280 nan 0.000 0.521 174 A N -0.293 122.188 122.820 -0.566 0.000 1.877 174 A HA -0.192 4.128 4.320 0.000 0.000 0.216 174 A C 2.521 179.906 177.584 -0.331 0.000 1.186 174 A CA 1.868 53.573 52.037 -0.553 0.000 0.620 174 A CB -1.506 17.330 19.000 -0.272 0.000 0.822 174 A HN 0.546 nan 8.150 nan 0.000 0.443 175 S N -0.427 115.145 115.700 -0.213 0.000 2.370 175 S HA -0.148 4.322 4.470 0.000 0.000 0.226 175 S C 1.910 176.462 174.600 -0.080 0.000 1.033 175 S CA 1.597 59.741 58.200 -0.093 0.000 1.011 175 S CB -0.526 62.649 63.200 -0.041 0.000 0.852 175 S HN 0.479 nan 8.310 nan 0.000 0.457 176 I N 0.786 121.291 120.570 -0.108 0.000 2.202 176 I HA -0.202 3.968 4.170 0.000 0.000 0.242 176 I C 2.558 178.637 176.117 -0.065 0.000 1.091 176 I CA 0.928 62.194 61.300 -0.057 0.000 1.368 176 I CB -0.645 37.340 38.000 -0.025 0.000 1.058 176 I HN 0.402 nan 8.210 nan 0.000 0.410 177 C N 0.603 119.809 119.300 -0.157 0.000 2.391 177 C HA -0.229 4.231 4.460 0.000 0.000 0.276 177 C C 2.815 177.772 174.990 -0.055 0.000 1.217 177 C CA 1.127 60.074 59.018 -0.118 0.000 1.766 177 C CB -1.280 26.307 27.740 -0.254 0.000 2.046 177 C HN 0.544 nan 8.230 nan 0.000 0.475 178 Q N -0.592 119.175 119.800 -0.055 0.000 2.245 178 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 178 Q C 2.279 178.278 176.000 -0.002 0.000 0.955 178 Q CA 0.770 56.569 55.803 -0.007 0.000 0.870 178 Q CB -0.227 28.523 28.738 0.020 0.000 0.945 178 Q HN 0.672 nan 8.270 nan 0.000 0.461 179 Q N 0.394 120.190 119.800 -0.007 0.000 2.297 179 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 179 Q C 0.812 176.816 176.000 0.006 0.000 0.962 179 Q CA 0.795 56.599 55.803 0.001 0.000 0.879 179 Q CB 0.120 28.861 28.738 0.005 0.000 0.947 179 Q HN 0.382 nan 8.270 nan 0.000 0.462 180 N N -0.635 118.073 118.700 0.012 0.000 2.273 180 N HA 0.122 4.862 4.740 0.000 0.000 0.231 180 N C 0.425 175.954 175.510 0.032 0.000 1.134 180 N CA 0.630 53.694 53.050 0.024 0.000 0.856 180 N CB 1.315 39.825 38.487 0.039 0.000 1.068 180 N HN 0.307 nan 8.380 nan 0.000 0.510 181 G N 0.713 109.530 108.800 0.027 0.000 2.179 181 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 181 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 181 G C -0.027 174.905 174.900 0.054 0.000 0.977 181 G CA -0.069 45.052 45.100 0.035 0.000 0.641 181 G HN 0.270 nan 8.290 nan 0.000 0.533 182 L N 0.760 122.018 121.223 0.058 0.000 2.307 182 L HA 0.623 4.963 4.340 0.000 0.000 0.282 182 L C 0.690 177.610 176.870 0.084 0.000 1.051 182 L CA -1.223 53.667 54.840 0.084 0.000 0.804 182 L CB 1.910 44.017 42.059 0.080 0.000 1.197 182 L HN -0.101 nan 8.230 nan 0.000 0.431 183 V N 4.778 124.776 119.914 0.140 0.000 2.427 183 V HA 0.178 4.298 4.120 0.000 0.000 0.268 183 V C -1.850 174.334 176.094 0.149 0.000 1.046 183 V CA -1.320 61.049 62.300 0.115 0.000 0.970 183 V CB 0.987 32.861 31.823 0.084 0.000 1.001 183 V HN 0.588 nan 8.190 nan 0.000 0.476 184 P HA 0.297 nan 4.420 nan 0.000 0.275 184 P C -0.580 176.838 177.300 0.198 0.000 1.227 184 P CA -0.127 63.011 63.100 0.064 0.000 0.781 184 P CB 0.966 32.507 31.700 -0.265 0.000 0.906 185 I N 2.979 123.747 120.570 0.331 0.000 2.328 185 I HA 0.160 4.330 4.170 0.000 0.000 0.287 185 I C -0.033 176.242 176.117 0.264 0.000 1.012 185 I CA -0.967 60.470 61.300 0.228 0.000 1.195 185 I CB 1.494 39.635 38.000 0.235 0.000 1.350 185 I HN -0.026 nan 8.210 nan 0.000 0.464 186 V N 6.780 126.792 119.914 0.163 0.000 2.372 186 V HA 0.102 4.222 4.120 0.000 0.000 0.261 186 V C 0.453 176.585 176.094 0.063 0.000 1.055 186 V CA -0.273 62.108 62.300 0.135 0.000 0.930 186 V CB 0.935 32.768 31.823 0.016 0.000 1.031 186 V HN 0.685 nan 8.190 nan 0.000 0.479 187 E N 8.090 128.337 120.200 0.078 0.000 2.042 187 E HA 0.328 4.678 4.350 0.000 0.000 0.260 187 E C -2.538 174.091 176.600 0.048 0.000 0.975 187 E CA -2.002 54.429 56.400 0.052 0.000 0.799 187 E CB 1.197 30.931 29.700 0.057 0.000 1.131 187 E HN 0.439 nan 8.360 nan 0.000 0.423 188 P HA 0.127 nan 4.420 nan 0.000 0.245 188 P C -1.023 176.291 177.300 0.023 0.000 1.740 188 P CA -0.208 62.901 63.100 0.015 0.000 1.125 188 P CB 0.293 31.983 31.700 -0.017 0.000 1.747 189 E N 2.545 122.764 120.200 0.031 0.000 2.283 189 E HA 0.270 4.620 4.350 0.000 0.000 0.278 189 E C -0.992 175.623 176.600 0.026 0.000 1.027 189 E CA -0.794 55.627 56.400 0.035 0.000 0.843 189 E CB 0.879 30.602 29.700 0.039 0.000 1.062 189 E HN 0.010 nan 8.360 nan 0.000 0.401 190 V N 6.328 126.259 119.914 0.029 0.000 2.348 190 V HA 0.134 4.254 4.120 0.000 0.000 0.270 190 V C 0.507 176.622 176.094 0.035 0.000 1.037 190 V CA -0.735 61.573 62.300 0.014 0.000 0.872 190 V CB 0.700 32.522 31.823 -0.002 0.000 1.002 190 V HN 0.744 nan 8.190 nan 0.000 0.464 191 I N 8.673 129.263 120.570 0.033 0.000 2.880 191 I HA 0.072 4.242 4.170 0.000 0.000 0.296 191 I C -0.988 175.190 176.117 0.103 0.000 1.220 191 I CA -1.083 60.248 61.300 0.052 0.000 1.435 191 I CB 1.091 39.109 38.000 0.031 0.000 1.339 191 I HN 0.489 nan 8.210 nan 0.000 0.583 192 P HA 0.081 nan 4.420 nan 0.000 0.261 192 P C -0.381 177.020 177.300 0.169 0.000 1.268 192 P CA -0.112 63.089 63.100 0.167 0.000 0.833 192 P CB 0.146 31.925 31.700 0.131 0.000 1.231 193 D N 0.969 121.450 120.400 0.135 0.000 2.488 193 D HA 0.384 5.024 4.640 0.000 0.000 0.238 193 D C 1.400 177.797 176.300 0.162 0.000 1.138 193 D CA 1.465 55.523 54.000 0.098 0.000 0.873 193 D CB -0.058 40.770 40.800 0.045 0.000 1.183 193 D HN 0.234 nan 8.370 nan 0.000 0.458 194 G N 1.697 110.555 108.800 0.096 0.000 2.408 194 G HA2 -0.147 3.813 3.960 0.000 0.000 0.682 194 G HA3 -0.147 3.813 3.960 0.000 0.000 0.682 194 G C 0.195 175.081 174.900 -0.024 0.000 1.303 194 G CA -0.505 44.657 45.100 0.104 0.000 0.966 194 G HN 0.355 nan 8.290 nan 0.000 0.560 195 D N 0.154 120.588 120.400 0.056 0.000 2.149 195 D HA -0.014 4.626 4.640 0.000 0.000 0.201 195 D C 1.619 177.925 176.300 0.011 0.000 0.972 195 D CA 1.385 55.404 54.000 0.032 0.000 0.835 195 D CB -0.401 40.462 40.800 0.105 0.000 0.966 195 D HN 0.703 nan 8.370 nan 0.000 0.476 196 H N 0.821 119.946 119.070 0.091 0.000 3.135 196 H HA -0.032 4.524 4.556 -0.000 0.000 0.345 196 H C 0.096 175.489 175.328 0.108 0.000 1.112 196 H CA 0.507 56.631 56.048 0.127 0.000 1.349 196 H CB 0.209 29.991 29.762 0.033 0.000 1.262 196 H HN 0.090 nan 8.280 nan 0.000 0.603 197 D N 1.351 121.911 120.400 0.267 0.000 2.567 197 D HA 0.097 4.737 4.640 0.000 0.000 0.275 197 D C 1.485 177.868 176.300 0.139 0.000 1.195 197 D CA -0.755 53.363 54.000 0.196 0.000 1.087 197 D CB 0.462 41.407 40.800 0.243 0.000 1.165 197 D HN 0.450 nan 8.370 nan 0.000 0.609 198 L N -0.526 120.706 121.223 0.016 0.000 2.027 198 L HA -0.051 4.289 4.340 0.000 0.000 0.206 198 L C 2.065 178.952 176.870 0.028 0.000 1.074 198 L CA 1.741 56.476 54.840 -0.175 0.000 0.745 198 L CB -0.690 41.023 42.059 -0.577 0.000 0.898 198 L HN 0.607 nan 8.230 nan 0.000 0.433 199 E N -1.676 118.587 120.200 0.105 0.000 2.268 199 E HA -0.291 4.059 4.350 0.000 0.000 0.195 199 E C 1.893 178.620 176.600 0.211 0.000 0.995 199 E CA 0.859 57.341 56.400 0.137 0.000 0.836 199 E CB -0.033 29.737 29.700 0.117 0.000 0.763 199 E HN 0.666 nan 8.360 nan 0.000 0.491 200 H N -0.066 119.064 119.070 0.100 0.000 2.415 200 H HA -0.040 4.516 4.556 -0.000 0.000 0.297 200 H C 2.145 177.537 175.328 0.106 0.000 1.048 200 H CA 1.376 57.479 56.048 0.091 0.000 1.365 200 H CB -0.721 29.088 29.762 0.079 0.000 1.421 200 H HN 0.254 nan 8.280 nan 0.000 0.533 201 C N 0.479 119.861 119.300 0.137 0.000 2.440 201 C HA -0.054 4.406 4.460 0.000 0.000 0.278 201 C C 2.697 177.733 174.990 0.078 0.000 1.295 201 C CA 1.399 60.436 59.018 0.032 0.000 1.738 201 C CB -1.060 26.747 27.740 0.113 0.000 1.987 201 C HN 0.738 nan 8.230 nan 0.000 0.492 202 Q N -1.108 118.767 119.800 0.125 0.000 2.020 202 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 202 Q C 2.130 178.221 176.000 0.151 0.000 0.982 202 Q CA 2.327 58.203 55.803 0.122 0.000 0.838 202 Q CB -0.595 28.215 28.738 0.120 0.000 0.899 202 Q HN 0.865 nan 8.270 nan 0.000 0.423 203 Y N -0.016 120.333 120.300 0.082 0.000 2.224 203 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 203 Y C 1.876 177.818 175.900 0.070 0.000 1.146 203 Y CA 1.457 59.608 58.100 0.085 0.000 1.182 203 Y CB 0.010 38.539 38.460 0.116 0.000 0.983 203 Y HN -0.026 nan 8.280 nan 0.000 0.524 204 V N -0.674 119.356 119.914 0.193 0.000 2.488 204 V HA -0.232 3.888 4.120 0.000 0.000 0.246 204 V C 2.189 178.270 176.094 -0.021 0.000 1.046 204 V CA 2.198 64.530 62.300 0.054 0.000 1.053 204 V CB -0.824 31.018 31.823 0.032 0.000 0.679 204 V HN 0.449 nan 8.190 nan 0.000 0.458 205 T N 0.002 114.560 114.554 0.007 0.000 2.788 205 T HA -0.209 4.141 4.350 0.000 0.000 0.268 205 T C 1.758 176.454 174.700 -0.007 0.000 1.044 205 T CA 1.733 63.839 62.100 0.010 0.000 1.139 205 T CB -0.201 68.691 68.868 0.039 0.000 0.867 205 T HN 0.615 nan 8.240 nan 0.000 0.454 206 E N 0.868 121.047 120.200 -0.035 0.000 2.106 206 E HA -0.118 4.232 4.350 0.000 0.000 0.192 206 E C 2.196 178.741 176.600 -0.091 0.000 0.984 206 E CA 0.911 57.281 56.400 -0.050 0.000 0.806 206 E CB -0.115 29.551 29.700 -0.056 0.000 0.750 206 E HN 0.455 nan 8.360 nan 0.000 0.458 207 K N 1.117 121.409 120.400 -0.180 0.000 2.147 207 K HA -0.135 4.185 4.320 0.000 0.000 0.205 207 K C 1.873 178.437 176.600 -0.061 0.000 1.049 207 K CA 1.103 57.302 56.287 -0.146 0.000 0.936 207 K CB 0.094 32.458 32.500 -0.226 0.000 0.722 207 K HN -0.046 nan 8.250 nan 0.000 0.446 208 V N 1.301 121.192 119.914 -0.040 0.000 2.488 208 V HA -0.145 3.975 4.120 0.000 0.000 0.246 208 V C 2.171 178.262 176.094 -0.004 0.000 1.046 208 V CA 1.262 63.550 62.300 -0.019 0.000 1.053 208 V CB -0.280 31.535 31.823 -0.014 0.000 0.679 208 V HN 0.296 nan 8.190 nan 0.000 0.458 209 L N 0.186 121.424 121.223 0.026 0.000 2.109 209 L HA -0.043 4.297 4.340 0.000 0.000 0.207 209 L C 2.767 179.717 176.870 0.133 0.000 1.086 209 L CA 1.256 56.153 54.840 0.094 0.000 0.760 209 L CB -0.880 41.266 42.059 0.146 0.000 0.910 209 L HN 0.326 nan 8.230 nan 0.000 0.437 210 A N 0.676 123.537 122.820 0.069 0.000 1.873 210 A HA -0.255 4.065 4.320 0.000 0.000 0.218 210 A C 2.598 180.215 177.584 0.056 0.000 1.193 210 A CA 2.121 54.199 52.037 0.068 0.000 0.629 210 A CB -0.911 18.099 19.000 0.017 0.000 0.826 210 A HN 0.386 nan 8.150 nan 0.000 0.447 211 A N -0.641 122.187 122.820 0.013 0.000 1.873 211 A HA -0.107 4.213 4.320 0.000 0.000 0.218 211 A C 2.262 179.825 177.584 -0.034 0.000 1.193 211 A CA 2.186 54.220 52.037 -0.005 0.000 0.629 211 A CB -1.238 17.751 19.000 -0.018 0.000 0.826 211 A HN 0.526 nan 8.150 nan 0.000 0.447 212 V N -1.567 118.297 119.914 -0.083 0.000 2.282 212 V HA -0.326 3.794 4.120 0.000 0.000 0.249 212 V C 2.401 178.332 176.094 -0.272 0.000 1.057 212 V CA 2.290 64.464 62.300 -0.210 0.000 1.032 212 V CB -1.082 30.552 31.823 -0.314 0.000 0.645 212 V HN 0.679 nan 8.190 nan 0.000 0.447 213 Y N -0.392 119.897 120.300 -0.018 0.000 2.314 213 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 213 Y C 2.519 178.415 175.900 -0.007 0.000 1.129 213 Y CA 1.291 59.383 58.100 -0.013 0.000 1.201 213 Y CB -0.232 38.224 38.460 -0.007 0.000 0.999 213 Y HN 0.051 nan 8.280 nan 0.000 0.541 214 K N 0.729 121.181 120.400 0.086 0.000 2.097 214 K HA -0.070 4.250 4.320 0.000 0.000 0.206 214 K C 2.173 178.793 176.600 0.033 0.000 1.049 214 K CA 1.245 57.565 56.287 0.056 0.000 0.933 214 K CB -0.622 31.899 32.500 0.035 0.000 0.717 214 K HN 0.272 nan 8.250 nan 0.000 0.442 215 A N 0.483 123.307 122.820 0.008 0.000 1.930 215 A HA -0.105 4.215 4.320 0.000 0.000 0.217 215 A C 2.016 179.634 177.584 0.057 0.000 1.175 215 A CA 0.995 53.058 52.037 0.044 0.000 0.627 215 A CB -0.377 18.611 19.000 -0.020 0.000 0.815 215 A HN 0.217 nan 8.150 nan 0.000 0.443 216 L N 0.664 121.859 121.223 -0.047 0.000 2.201 216 L HA -0.120 4.220 4.340 0.000 0.000 0.212 216 L C 2.237 179.118 176.870 0.019 0.000 1.105 216 L CA 1.647 56.455 54.840 -0.054 0.000 0.775 216 L CB -1.047 40.952 42.059 -0.100 0.000 0.913 216 L HN 0.572 nan 8.230 nan 0.000 0.440 217 N N -0.373 118.349 118.700 0.036 0.000 2.220 217 N HA -0.160 4.580 4.740 0.000 0.000 0.182 217 N C 1.276 176.754 175.510 -0.053 0.000 1.023 217 N CA 1.023 54.090 53.050 0.028 0.000 0.856 217 N CB 0.145 38.664 38.487 0.053 0.000 0.997 217 N HN 0.201 nan 8.380 nan 0.000 0.429 218 D N 0.257 120.618 120.400 -0.064 0.000 2.191 218 D HA -0.166 4.474 4.640 0.000 0.000 0.195 218 D C 0.876 176.916 176.300 -0.434 0.000 1.003 218 D CA 1.234 55.118 54.000 -0.194 0.000 0.867 218 D CB -0.452 40.288 40.800 -0.100 0.000 0.926 218 D HN 0.554 nan 8.370 nan 0.000 0.450 219 H N -1.281 117.589 119.070 -0.334 0.000 2.519 219 H HA 0.126 4.682 4.556 -0.000 0.000 0.289 219 H C -0.111 175.027 175.328 -0.317 0.000 1.040 219 H CA 0.039 55.870 56.048 -0.361 0.000 1.165 219 H CB -0.050 29.611 29.762 -0.168 0.000 1.462 219 H HN 0.397 nan 8.280 nan 0.000 0.555 220 H N -1.664 117.470 119.070 0.107 0.000 2.899 220 H HA -0.131 4.425 4.556 0.000 0.000 0.282 220 H C 0.000 175.382 175.328 0.089 0.000 1.198 220 H CA 0.089 56.185 56.048 0.081 0.000 1.140 220 H CB -2.086 27.714 29.762 0.063 0.000 1.317 220 H HN 0.061 nan 8.280 nan 0.000 0.375 221 V N 0.583 120.569 119.914 0.120 0.000 2.715 221 V HA -0.060 4.060 4.120 0.000 0.000 0.299 221 V C 0.599 176.790 176.094 0.163 0.000 1.054 221 V CA 0.100 62.463 62.300 0.106 0.000 1.077 221 V CB 0.344 32.182 31.823 0.025 0.000 0.972 221 V HN 0.347 nan 8.190 nan 0.000 0.484 222 Y N 4.725 125.044 120.300 0.033 0.000 2.595 222 Y HA 0.347 4.897 4.550 -0.000 0.000 0.347 222 Y C 0.869 176.792 175.900 0.039 0.000 1.025 222 Y CA -0.478 57.643 58.100 0.036 0.000 1.295 222 Y CB 0.297 38.772 38.460 0.024 0.000 1.147 222 Y HN 0.607 nan 8.280 nan 0.000 0.515 223 L N 3.022 124.102 121.223 -0.238 0.000 2.079 223 L HA -0.221 4.119 4.340 0.000 0.000 0.210 223 L C 1.506 178.203 176.870 -0.288 0.000 1.081 223 L CA 1.448 56.185 54.840 -0.172 0.000 0.752 223 L CB -0.164 41.857 42.059 -0.065 0.000 0.896 223 L HN 0.537 nan 8.230 nan 0.000 0.433 224 E N 0.098 119.911 120.200 -0.645 0.000 2.463 224 E HA -0.069 4.281 4.350 0.000 0.000 0.201 224 E C 1.296 177.705 176.600 -0.318 0.000 1.045 224 E CA 0.822 56.917 56.400 -0.509 0.000 0.872 224 E CB -0.232 29.133 29.700 -0.558 0.000 0.797 224 E HN 0.387 nan 8.360 nan 0.000 0.538 225 G N -0.247 108.393 108.800 -0.267 0.000 4.828 225 G HA2 0.315 4.275 3.960 0.000 0.000 0.294 225 G HA3 0.315 4.275 3.960 0.000 0.000 0.294 225 G C -0.380 174.533 174.900 0.021 0.000 1.288 225 G CA -0.232 44.893 45.100 0.041 0.000 0.987 225 G HN 0.024 nan 8.290 nan 0.000 0.587 226 T N -0.091 114.446 114.554 -0.029 0.000 2.853 226 T HA 0.627 4.977 4.350 0.000 0.000 0.311 226 T C -1.052 173.633 174.700 -0.024 0.000 1.307 226 T CA -0.345 61.751 62.100 -0.006 0.000 1.019 226 T CB 1.691 70.560 68.868 0.002 0.000 1.264 226 T HN 0.086 nan 8.240 nan 0.000 0.497 227 L N 1.648 122.858 121.223 -0.023 0.000 2.283 227 L HA 0.799 5.139 4.340 0.000 0.000 0.259 227 L C -1.262 175.584 176.870 -0.039 0.000 1.027 227 L CA -1.190 53.611 54.840 -0.066 0.000 0.828 227 L CB 1.951 43.935 42.059 -0.126 0.000 1.380 227 L HN 0.435 nan 8.230 nan 0.000 0.425 228 L N 1.451 122.617 121.223 -0.096 0.000 2.365 228 L HA 0.454 4.794 4.340 0.000 0.000 0.273 228 L C -0.604 176.168 176.870 -0.164 0.000 1.000 228 L CA -0.125 54.661 54.840 -0.090 0.000 0.819 228 L CB 1.466 43.472 42.059 -0.087 0.000 1.284 228 L HN 0.520 nan 8.230 nan 0.000 0.418 229 K N 6.452 126.793 120.400 -0.097 0.000 2.682 229 K HA 0.508 4.828 4.320 0.000 0.000 0.189 229 K C -2.731 173.834 176.600 -0.057 0.000 1.062 229 K CA -1.570 54.661 56.287 -0.093 0.000 0.997 229 K CB 0.762 33.257 32.500 -0.008 0.000 1.405 229 K HN 0.371 nan 8.250 nan 0.000 0.588 230 P HA 0.162 nan 4.420 nan 0.000 0.280 230 P C -1.225 176.154 177.300 0.132 0.000 1.272 230 P CA -0.587 62.508 63.100 -0.009 0.000 0.819 230 P CB 0.658 32.328 31.700 -0.049 0.000 1.122 231 N N 0.005 118.790 118.700 0.143 0.000 2.503 231 N HA 0.274 5.014 4.740 0.000 0.000 0.267 231 N C 0.307 175.987 175.510 0.284 0.000 1.214 231 N CA -0.578 52.586 53.050 0.190 0.000 0.959 231 N CB 0.038 38.594 38.487 0.114 0.000 1.142 231 N HN 0.303 nan 8.380 nan 0.000 0.455 232 M N 0.683 120.434 119.600 0.251 0.000 2.232 232 M HA 0.084 4.564 4.480 0.000 0.000 0.321 232 M C -0.430 175.896 176.300 0.042 0.000 1.101 232 M CA -0.555 54.782 55.300 0.061 0.000 1.181 232 M CB 0.793 33.297 32.600 -0.161 0.000 1.432 232 M HN 0.332 nan 8.290 nan 0.000 0.457 233 V N 2.209 122.128 119.914 0.008 0.000 2.389 233 V HA 0.342 4.462 4.120 0.000 0.000 0.264 233 V C 0.322 176.377 176.094 -0.065 0.000 1.049 233 V CA -0.116 62.184 62.300 -0.001 0.000 0.932 233 V CB 0.169 31.999 31.823 0.012 0.000 1.011 233 V HN 1.013 nan 8.190 nan 0.000 0.475 234 T N 2.387 116.899 114.554 -0.069 0.000 2.816 234 T HA 0.821 5.171 4.350 0.000 0.000 0.299 234 T C -0.239 174.370 174.700 -0.152 0.000 1.230 234 T CA -0.281 61.727 62.100 -0.154 0.000 1.007 234 T CB 1.869 70.676 68.868 -0.103 0.000 1.289 234 T HN 0.834 nan 8.240 nan 0.000 0.508 235 A N 0.483 123.148 122.820 -0.257 0.000 2.346 235 A HA 0.737 5.057 4.320 0.000 0.000 0.252 235 A C 1.042 178.482 177.584 -0.240 0.000 1.089 235 A CA -0.033 51.887 52.037 -0.195 0.000 0.797 235 A CB -0.574 18.400 19.000 -0.042 0.000 1.047 235 A HN 1.418 nan 8.150 nan 0.000 0.494 236 G N -1.380 107.089 108.800 -0.553 0.000 2.653 236 G HA2 0.259 4.219 3.960 0.000 0.000 0.265 236 G HA3 0.259 4.219 3.960 0.000 0.000 0.265 236 G C 0.867 175.625 174.900 -0.235 0.000 1.237 236 G CA 0.065 44.776 45.100 -0.648 0.000 0.946 236 G HN 0.892 nan 8.290 nan 0.000 0.522 237 H N 0.272 119.237 119.070 -0.176 0.000 2.352 237 H HA -0.110 4.446 4.556 0.000 0.000 0.299 237 H C 2.428 177.716 175.328 -0.066 0.000 1.097 237 H CA 1.679 57.677 56.048 -0.084 0.000 1.311 237 H CB 0.128 29.861 29.762 -0.048 0.000 1.377 237 H HN 0.405 nan 8.280 nan 0.000 0.504 238 A N 0.268 123.113 122.820 0.042 0.000 2.370 238 A HA 0.120 4.440 4.320 0.000 0.000 0.238 238 A C 0.930 178.504 177.584 -0.016 0.000 1.289 238 A CA -0.141 51.912 52.037 0.026 0.000 0.885 238 A CB -0.713 18.315 19.000 0.047 0.000 0.961 238 A HN 0.410 nan 8.150 nan 0.000 0.499 239 C N 0.884 120.153 119.300 -0.052 0.000 2.644 239 C HA 0.402 4.862 4.460 0.000 0.000 0.417 239 C C 2.205 177.194 174.990 -0.002 0.000 1.304 239 C CA 0.638 59.646 59.018 -0.016 0.000 2.035 239 C CB 0.174 27.917 27.740 0.005 0.000 2.673 239 C HN 0.671 nan 8.230 nan 0.000 0.602 240 T N 2.114 116.671 114.554 0.005 0.000 3.035 240 T HA 0.085 4.435 4.350 0.000 0.000 0.259 240 T C 0.692 175.372 174.700 -0.034 0.000 1.078 240 T CA 0.305 62.397 62.100 -0.014 0.000 1.132 240 T CB -0.178 68.681 68.868 -0.015 0.000 0.900 240 T HN 0.841 nan 8.240 nan 0.000 0.480 241 K N 1.572 121.948 120.400 -0.039 0.000 2.402 241 K HA 0.214 4.534 4.320 0.000 0.000 0.265 241 K C -0.173 176.309 176.600 -0.196 0.000 0.978 241 K CA -0.031 56.150 56.287 -0.177 0.000 0.913 241 K CB 0.255 32.565 32.500 -0.316 0.000 0.954 241 K HN 0.025 nan 8.250 nan 0.000 0.511 242 K N 1.608 121.811 120.400 -0.328 0.000 2.270 242 K HA 0.411 4.731 4.320 0.000 0.000 0.255 242 K C -1.126 175.274 176.600 -0.333 0.000 0.936 242 K CA -0.614 55.557 56.287 -0.193 0.000 0.809 242 K CB 1.246 33.671 32.500 -0.126 0.000 1.131 242 K HN 0.462 nan 8.250 nan 0.000 0.427 243 Y N -0.852 119.434 120.300 -0.023 0.000 2.609 243 Y HA 0.345 4.895 4.550 -0.000 0.000 0.342 243 Y C 0.612 176.503 175.900 -0.014 0.000 1.058 243 Y CA -0.645 57.446 58.100 -0.014 0.000 1.055 243 Y CB 2.460 40.912 38.460 -0.013 0.000 1.292 243 Y HN 0.369 nan 8.280 nan 0.000 0.476 244 T N 2.225 116.884 114.554 0.175 0.000 2.927 244 T HA 0.227 4.577 4.350 0.000 0.000 0.281 244 T C -1.894 172.853 174.700 0.078 0.000 0.998 244 T CA -1.904 60.251 62.100 0.092 0.000 1.019 244 T CB 1.324 70.234 68.868 0.071 0.000 1.061 244 T HN 0.365 nan 8.240 nan 0.000 0.518 245 P HA -0.131 nan 4.420 nan 0.000 0.216 245 P C 0.959 178.273 177.300 0.023 0.000 1.154 245 P CA 1.208 64.326 63.100 0.031 0.000 0.865 245 P CB 0.231 31.956 31.700 0.042 0.000 0.789 246 E N -0.702 119.520 120.200 0.037 0.000 2.072 246 E HA -0.171 4.179 4.350 0.000 0.000 0.191 246 E C 2.124 178.747 176.600 0.038 0.000 0.985 246 E CA 1.198 57.618 56.400 0.033 0.000 0.801 246 E CB -0.906 28.815 29.700 0.034 0.000 0.750 246 E HN 0.412 nan 8.360 nan 0.000 0.452 247 Q N 0.037 119.877 119.800 0.066 0.000 2.079 247 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 247 Q C 2.185 178.199 176.000 0.024 0.000 0.974 247 Q CA 1.254 57.106 55.803 0.083 0.000 0.840 247 Q CB -0.092 28.761 28.738 0.193 0.000 0.898 247 Q HN 0.133 nan 8.270 nan 0.000 0.430 248 V N 0.934 120.844 119.914 -0.007 0.000 2.720 248 V HA -0.250 3.870 4.120 0.000 0.000 0.256 248 V C 2.022 178.080 176.094 -0.060 0.000 1.082 248 V CA 1.676 63.937 62.300 -0.065 0.000 1.101 248 V CB -0.682 31.100 31.823 -0.068 0.000 0.693 248 V HN 0.382 nan 8.190 nan 0.000 0.479 249 A N -0.960 121.840 122.820 -0.033 0.000 1.935 249 A HA -0.092 4.228 4.320 0.000 0.000 0.214 249 A C 2.061 179.640 177.584 -0.009 0.000 1.178 249 A CA 1.628 53.643 52.037 -0.035 0.000 0.640 249 A CB -0.317 18.673 19.000 -0.017 0.000 0.825 249 A HN 0.454 nan 8.150 nan 0.000 0.447 250 M N 0.013 119.614 119.600 0.003 0.000 2.156 250 M HA 0.117 4.597 4.480 0.000 0.000 0.264 250 M C 2.151 178.461 176.300 0.018 0.000 1.067 250 M CA 1.648 56.955 55.300 0.011 0.000 1.131 250 M CB -0.359 32.253 32.600 0.020 0.000 1.368 250 M HN 0.336 nan 8.290 nan 0.000 0.416 251 A N -1.002 121.826 122.820 0.014 0.000 1.877 251 A HA -0.153 4.167 4.320 0.000 0.000 0.216 251 A C 2.203 179.812 177.584 0.041 0.000 1.186 251 A CA 2.340 54.392 52.037 0.024 0.000 0.620 251 A CB -1.426 17.570 19.000 -0.007 0.000 0.822 251 A HN 0.544 nan 8.150 nan 0.000 0.443 252 T N -0.602 113.965 114.554 0.022 0.000 2.708 252 T HA -0.095 4.255 4.350 0.000 0.000 0.266 252 T C 1.816 176.581 174.700 0.108 0.000 1.037 252 T CA 1.715 63.846 62.100 0.051 0.000 1.146 252 T CB -0.271 68.578 68.868 -0.030 0.000 0.865 252 T HN 0.147 nan 8.240 nan 0.000 0.435 253 V N 1.125 121.095 119.914 0.093 0.000 2.788 253 V HA -0.079 4.041 4.120 0.000 0.000 0.251 253 V C 2.683 178.852 176.094 0.125 0.000 1.068 253 V CA 1.419 63.809 62.300 0.150 0.000 1.090 253 V CB -0.842 31.053 31.823 0.120 0.000 0.710 253 V HN 0.496 nan 8.190 nan 0.000 0.467 254 T N 0.869 115.459 114.554 0.060 0.000 2.684 254 T HA -0.205 4.145 4.350 0.000 0.000 0.267 254 T C 2.080 176.957 174.700 0.295 0.000 1.036 254 T CA 1.919 64.076 62.100 0.096 0.000 1.148 254 T CB -0.337 68.587 68.868 0.094 0.000 0.863 254 T HN 0.566 nan 8.240 nan 0.000 0.436 255 A N 0.944 123.878 122.820 0.191 0.000 1.897 255 A HA 0.090 4.410 4.320 0.000 0.000 0.215 255 A C 2.309 180.004 177.584 0.185 0.000 1.181 255 A CA 1.023 53.160 52.037 0.166 0.000 0.620 255 A CB -0.760 18.306 19.000 0.111 0.000 0.821 255 A HN 0.472 nan 8.150 nan 0.000 0.443 256 L N -0.143 121.194 121.223 0.189 0.000 2.083 256 L HA -0.205 4.135 4.340 0.000 0.000 0.209 256 L C 2.714 179.810 176.870 0.377 0.000 1.083 256 L CA 1.554 56.479 54.840 0.142 0.000 0.752 256 L CB -0.832 41.186 42.059 -0.069 0.000 0.899 256 L HN 0.750 nan 8.230 nan 0.000 0.433 257 H N 0.703 119.975 119.070 0.337 0.000 2.502 257 H HA -0.021 4.535 4.556 -0.000 0.000 0.283 257 H C 1.661 177.089 175.328 0.166 0.000 1.015 257 H CA 0.673 56.922 56.048 0.335 0.000 1.298 257 H CB -0.186 29.708 29.762 0.220 0.000 1.411 257 H HN 0.312 nan 8.280 nan 0.000 0.556 258 R N 0.913 121.429 120.500 0.028 0.000 2.310 258 R HA 0.072 4.412 4.340 0.000 0.000 0.202 258 R C 0.805 177.099 176.300 -0.010 0.000 0.933 258 R CA 1.036 57.072 56.100 -0.107 0.000 1.054 258 R CB 0.015 30.291 30.300 -0.040 0.000 0.985 258 R HN 0.588 nan 8.270 nan 0.000 0.489 259 T N -4.207 110.378 114.554 0.051 0.000 3.028 259 T HA 0.180 4.530 4.350 0.000 0.000 0.262 259 T C 0.415 175.078 174.700 -0.061 0.000 0.916 259 T CA -0.259 61.857 62.100 0.026 0.000 0.873 259 T CB 0.351 69.257 68.868 0.063 0.000 1.232 259 T HN -0.130 nan 8.240 nan 0.000 0.529 260 V N 3.899 123.794 119.914 -0.031 0.000 2.370 260 V HA 0.461 4.581 4.120 0.000 0.000 0.279 260 V C -2.544 173.536 176.094 -0.024 0.000 1.029 260 V CA -2.188 59.968 62.300 -0.241 0.000 0.870 260 V CB 1.045 32.713 31.823 -0.258 0.000 0.984 260 V HN 0.169 nan 8.190 nan 0.000 0.451 261 P HA 0.106 nan 4.420 nan 0.000 0.265 261 P C 0.638 177.970 177.300 0.053 0.000 1.193 261 P CA 0.005 63.041 63.100 -0.108 0.000 0.765 261 P CB 0.821 32.416 31.700 -0.176 0.000 0.823 262 A N 3.713 126.506 122.820 -0.045 0.000 2.178 262 A HA -0.076 4.244 4.320 0.000 0.000 0.218 262 A C 1.997 179.555 177.584 -0.042 0.000 1.157 262 A CA 1.620 53.573 52.037 -0.140 0.000 0.689 262 A CB -1.217 17.642 19.000 -0.236 0.000 0.787 262 A HN 0.560 nan 8.150 nan 0.000 0.465 263 A N -0.491 122.306 122.820 -0.038 0.000 2.121 263 A HA 0.229 4.549 4.320 0.000 0.000 0.218 263 A C 0.984 178.550 177.584 -0.030 0.000 1.154 263 A CA 0.688 52.692 52.037 -0.055 0.000 0.679 263 A CB -0.497 18.450 19.000 -0.087 0.000 0.795 263 A HN 0.280 nan 8.150 nan 0.000 0.458 264 V N 2.053 121.995 119.914 0.047 0.000 2.508 264 V HA 0.078 4.198 4.120 0.000 0.000 0.281 264 V C -0.910 175.238 176.094 0.091 0.000 1.041 264 V CA -0.803 61.521 62.300 0.039 0.000 1.016 264 V CB 1.110 32.951 31.823 0.029 0.000 0.984 264 V HN 0.349 nan 8.190 nan 0.000 0.478 265 P HA 0.021 nan 4.420 nan 0.000 0.217 265 P C 0.591 177.918 177.300 0.046 0.000 1.151 265 P CA 1.125 64.241 63.100 0.027 0.000 0.828 265 P CB 0.503 32.188 31.700 -0.024 0.000 0.788 266 G N -0.070 108.719 108.800 -0.019 0.000 2.746 266 G HA2 0.549 4.509 3.960 0.000 0.000 0.297 266 G HA3 0.549 4.509 3.960 0.000 0.000 0.297 266 G C -1.725 173.061 174.900 -0.190 0.000 1.426 266 G CA -0.585 44.478 45.100 -0.062 0.000 0.989 266 G HN 0.195 nan 8.290 nan 0.000 0.520 267 I N 0.175 120.576 120.570 -0.283 0.000 2.382 267 I HA 0.628 4.798 4.170 0.000 0.000 0.286 267 I C -0.823 174.968 176.117 -0.543 0.000 1.002 267 I CA -0.744 60.264 61.300 -0.486 0.000 1.135 267 I CB 1.091 38.659 38.000 -0.721 0.000 1.288 267 I HN 0.352 nan 8.210 nan 0.000 0.448 268 C N 7.355 126.379 119.300 -0.460 0.000 2.239 268 C HA 0.496 4.956 4.460 0.000 0.000 0.323 268 C C 0.031 174.859 174.990 -0.271 0.000 1.205 268 C CA -0.577 58.236 59.018 -0.342 0.000 1.584 268 C CB -0.843 26.734 27.740 -0.272 0.000 2.201 268 C HN 0.652 nan 8.230 nan 0.000 0.475 269 F N 3.335 123.301 119.950 0.026 0.000 2.459 269 F HA 0.424 4.951 4.527 -0.000 0.000 0.346 269 F C 0.780 176.731 175.800 0.252 0.000 1.128 269 F CA -0.637 57.439 58.000 0.127 0.000 1.268 269 F CB 0.564 39.679 39.000 0.192 0.000 1.161 269 F HN 0.471 nan 8.300 nan 0.000 0.583 270 L N 0.196 121.645 121.223 0.377 0.000 2.439 270 L HA 0.508 4.848 4.340 0.000 0.000 0.261 270 L C 0.760 177.800 176.870 0.284 0.000 1.153 270 L CA -0.090 54.934 54.840 0.307 0.000 0.808 270 L CB 0.822 42.985 42.059 0.173 0.000 1.126 270 L HN 0.641 nan 8.230 nan 0.000 0.460 271 S N -0.769 114.990 115.700 0.099 0.000 2.527 271 S HA 0.260 4.730 4.470 0.000 0.000 0.227 271 S C 1.251 175.797 174.600 -0.090 0.000 1.059 271 S CA 0.165 58.259 58.200 -0.177 0.000 0.919 271 S CB -0.850 61.940 63.200 -0.682 0.000 0.805 271 S HN 1.428 nan 8.310 nan 0.000 0.500 272 G N 1.519 110.302 108.800 -0.028 0.000 2.310 272 G HA2 0.210 4.170 3.960 0.000 0.000 0.235 272 G HA3 0.210 4.170 3.960 0.000 0.000 0.235 272 G C 1.095 175.994 174.900 -0.002 0.000 0.339 272 G CA 0.337 45.435 45.100 -0.004 0.000 1.058 272 G HN 1.709 nan 8.290 nan 0.000 0.460 273 G N 2.221 111.014 108.800 -0.012 0.000 2.490 273 G HA2 -0.265 3.695 3.960 0.000 0.000 0.214 273 G HA3 -0.265 3.695 3.960 0.000 0.000 0.214 273 G C 0.876 175.781 174.900 0.009 0.000 1.151 273 G CA 0.403 45.523 45.100 0.033 0.000 0.684 273 G HN 1.095 nan 8.290 nan 0.000 0.518 274 M N 2.713 122.288 119.600 -0.042 0.000 2.235 274 M HA 0.293 4.773 4.480 0.000 0.000 0.336 274 M C 1.601 177.850 176.300 -0.084 0.000 1.146 274 M CA 0.827 56.080 55.300 -0.078 0.000 1.018 274 M CB 0.449 32.967 32.600 -0.137 0.000 1.694 274 M HN 0.784 nan 8.290 nan 0.000 0.451 275 S N 2.021 117.682 115.700 -0.065 0.000 2.606 275 S HA 0.072 4.542 4.470 0.000 0.000 0.257 275 S C 0.722 175.268 174.600 -0.091 0.000 1.327 275 S CA -0.514 57.652 58.200 -0.056 0.000 0.984 275 S CB 0.645 63.825 63.200 -0.032 0.000 0.941 275 S HN 0.754 nan 8.310 nan 0.000 0.576 276 E N 0.153 120.307 120.200 -0.075 0.000 2.106 276 E HA -0.143 4.207 4.350 0.000 0.000 0.192 276 E C 1.825 178.355 176.600 -0.117 0.000 0.984 276 E CA 1.106 57.448 56.400 -0.097 0.000 0.806 276 E CB -0.125 29.542 29.700 -0.054 0.000 0.750 276 E HN 0.721 nan 8.360 nan 0.000 0.458 277 E N 1.134 121.284 120.200 -0.083 0.000 2.072 277 E HA -0.147 4.203 4.350 0.000 0.000 0.190 277 E C 1.525 178.087 176.600 -0.063 0.000 0.982 277 E CA 1.044 57.396 56.400 -0.080 0.000 0.803 277 E CB -0.055 29.641 29.700 -0.007 0.000 0.755 277 E HN 0.110 nan 8.360 nan 0.000 0.453 278 D N 0.004 120.374 120.400 -0.049 0.000 2.097 278 D HA -0.135 4.505 4.640 0.000 0.000 0.195 278 D C 1.750 178.003 176.300 -0.079 0.000 0.989 278 D CA 1.530 55.504 54.000 -0.042 0.000 0.827 278 D CB -0.439 40.334 40.800 -0.045 0.000 0.966 278 D HN 0.254 nan 8.370 nan 0.000 0.456 279 A N 0.618 123.355 122.820 -0.138 0.000 1.869 279 A HA -0.254 4.066 4.320 0.000 0.000 0.218 279 A C 2.405 179.971 177.584 -0.030 0.000 1.203 279 A CA 2.913 54.845 52.037 -0.175 0.000 0.638 279 A CB -1.231 17.457 19.000 -0.521 0.000 0.831 279 A HN 0.275 nan 8.150 nan 0.000 0.450 280 T N 0.491 114.979 114.554 -0.110 0.000 2.665 280 T HA -0.164 4.186 4.350 0.000 0.000 0.268 280 T C 1.818 176.411 174.700 -0.179 0.000 1.035 280 T CA 1.676 63.622 62.100 -0.256 0.000 1.151 280 T CB -0.472 68.013 68.868 -0.639 0.000 0.862 280 T HN 0.361 nan 8.240 nan 0.000 0.438 281 L N 0.792 121.970 121.223 -0.074 0.000 2.056 281 L HA -0.082 4.258 4.340 0.000 0.000 0.207 281 L C 2.603 179.497 176.870 0.040 0.000 1.078 281 L CA 0.962 55.840 54.840 0.062 0.000 0.749 281 L CB -0.544 41.582 42.059 0.111 0.000 0.901 281 L HN 0.180 nan 8.230 nan 0.000 0.433 282 N N 0.033 118.728 118.700 -0.008 0.000 2.142 282 N HA -0.156 4.584 4.740 0.000 0.000 0.186 282 N C 1.715 177.187 175.510 -0.063 0.000 1.023 282 N CA 1.018 54.041 53.050 -0.045 0.000 0.852 282 N CB -0.306 38.127 38.487 -0.090 0.000 0.998 282 N HN 0.158 nan 8.380 nan 0.000 0.424 283 L N 1.015 122.222 121.223 -0.027 0.000 2.201 283 L HA 0.014 4.354 4.340 0.000 0.000 0.212 283 L C 1.640 178.531 176.870 0.035 0.000 1.105 283 L CA 1.493 56.327 54.840 -0.010 0.000 0.775 283 L CB -0.783 41.336 42.059 0.099 0.000 0.913 283 L HN 0.067 nan 8.230 nan 0.000 0.440 284 N N -0.255 118.477 118.700 0.052 0.000 2.142 284 N HA -0.128 4.612 4.740 0.000 0.000 0.186 284 N C 1.831 177.387 175.510 0.077 0.000 1.023 284 N CA 1.394 54.502 53.050 0.096 0.000 0.852 284 N CB -0.159 38.432 38.487 0.174 0.000 0.998 284 N HN 0.472 nan 8.380 nan 0.000 0.424 285 A N 0.274 123.126 122.820 0.052 0.000 1.969 285 A HA -0.010 4.310 4.320 0.000 0.000 0.218 285 A C 2.197 179.797 177.584 0.027 0.000 1.169 285 A CA 0.770 52.830 52.037 0.038 0.000 0.635 285 A CB -0.643 18.373 19.000 0.027 0.000 0.810 285 A HN 0.384 nan 8.150 nan 0.000 0.445 286 I N -0.186 120.386 120.570 0.005 0.000 2.208 286 I HA -0.280 3.890 4.170 0.000 0.000 0.245 286 I C 1.806 177.972 176.117 0.082 0.000 1.097 286 I CA 1.663 62.972 61.300 0.014 0.000 1.363 286 I CB -0.361 37.589 38.000 -0.083 0.000 1.051 286 I HN 0.345 nan 8.210 nan 0.000 0.413 287 N N -0.018 118.736 118.700 0.091 0.000 2.467 287 N HA 0.062 4.802 4.740 0.000 0.000 0.184 287 N C 1.339 176.897 175.510 0.079 0.000 1.106 287 N CA 0.403 53.517 53.050 0.107 0.000 0.892 287 N CB 0.243 38.797 38.487 0.112 0.000 0.969 287 N HN 0.285 nan 8.380 nan 0.000 0.454 288 L N -0.756 120.505 121.223 0.063 0.000 2.616 288 L HA 0.237 4.577 4.340 0.000 0.000 0.229 288 L C 0.390 177.283 176.870 0.039 0.000 1.110 288 L CA -0.430 54.440 54.840 0.049 0.000 0.884 288 L CB 0.115 42.200 42.059 0.044 0.000 1.115 288 L HN 0.169 nan 8.230 nan 0.000 0.481 289 C N 3.502 122.828 119.300 0.042 0.000 2.538 289 C HA 0.060 4.520 4.460 0.000 0.000 0.408 289 C C -1.334 173.667 174.990 0.018 0.000 1.421 289 C CA -0.931 58.104 59.018 0.028 0.000 1.642 289 C CB -0.001 27.758 27.740 0.031 0.000 2.553 289 C HN 0.139 nan 8.230 nan 0.000 0.604 290 P HA 0.268 nan 4.420 nan 0.000 0.225 290 P C -0.696 176.589 177.300 -0.024 0.000 1.813 290 P CA 0.104 63.202 63.100 -0.003 0.000 1.013 290 P CB -0.164 31.536 31.700 0.000 0.000 1.961 291 L N 2.719 123.918 121.223 -0.039 0.000 2.409 291 L HA 0.606 4.946 4.340 0.000 0.000 0.255 291 L C -2.498 174.333 176.870 -0.064 0.000 1.027 291 L CA -2.727 52.057 54.840 -0.094 0.000 0.834 291 L CB 1.928 43.859 42.059 -0.212 0.000 1.426 291 L HN -0.099 nan 8.230 nan 0.000 0.411 292 P HA 0.245 nan 4.420 nan 0.000 0.271 292 P C -1.176 176.033 177.300 -0.152 0.000 1.226 292 P CA -0.008 63.052 63.100 -0.067 0.000 0.765 292 P CB 0.146 31.841 31.700 -0.009 0.000 0.835 293 K N 4.680 124.955 120.400 -0.209 0.000 2.679 293 K HA 0.205 4.525 4.320 0.000 0.000 0.188 293 K C -1.661 174.622 176.600 -0.528 0.000 1.055 293 K CA -1.185 54.918 56.287 -0.306 0.000 1.006 293 K CB 1.317 33.874 32.500 0.096 0.000 1.317 293 K HN 0.347 nan 8.250 nan 0.000 0.584 294 P HA -0.115 nan 4.420 nan 0.000 0.234 294 P C -0.578 176.452 177.300 -0.449 0.000 1.167 294 P CA 0.597 63.283 63.100 -0.689 0.000 0.763 294 P CB 0.192 31.429 31.700 -0.772 0.000 0.835 295 W N 0.010 121.296 121.300 -0.024 0.000 2.736 295 W HA 0.461 5.121 4.660 0.000 0.000 0.355 295 W C 0.035 176.536 176.519 -0.029 0.000 1.102 295 W CA -1.422 55.900 57.345 -0.039 0.000 1.164 295 W CB 0.353 29.777 29.460 -0.061 0.000 1.422 295 W HN -0.413 nan 8.180 nan 0.000 0.572 296 K N 1.917 122.452 120.400 0.226 0.000 2.485 296 K HA 0.238 4.558 4.320 0.000 0.000 0.277 296 K C -0.459 176.214 176.600 0.121 0.000 0.990 296 K CA -0.092 56.270 56.287 0.126 0.000 0.994 296 K CB 0.427 32.943 32.500 0.028 0.000 0.906 296 K HN 0.433 nan 8.250 nan 0.000 0.488 297 L N 1.688 122.992 121.223 0.135 0.000 2.345 297 L HA 0.283 4.623 4.340 0.000 0.000 0.274 297 L C 0.254 177.224 176.870 0.168 0.000 0.999 297 L CA -0.271 54.664 54.840 0.159 0.000 0.849 297 L CB 1.682 43.919 42.059 0.297 0.000 1.220 297 L HN 0.569 nan 8.230 nan 0.000 0.422 298 S N 1.846 117.602 115.700 0.092 0.000 2.998 298 S HA 0.795 5.265 4.470 0.000 0.000 0.323 298 S C -1.332 173.312 174.600 0.074 0.000 1.141 298 S CA -0.422 57.806 58.200 0.048 0.000 0.873 298 S CB 1.372 64.439 63.200 -0.222 0.000 1.315 298 S HN 0.311 nan 8.310 nan 0.000 0.637 299 F N 0.235 120.055 119.950 -0.218 0.000 2.577 299 F HA 0.856 5.383 4.527 -0.000 0.000 0.318 299 F C -0.195 175.418 175.800 -0.312 0.000 1.065 299 F CA -1.002 56.684 58.000 -0.523 0.000 0.929 299 F CB 1.679 39.889 39.000 -1.316 0.000 1.237 299 F HN 0.327 nan 8.300 nan 0.000 0.468 300 S N 2.422 118.058 115.700 -0.106 0.000 2.293 300 S HA 0.426 4.896 4.470 0.000 0.000 0.154 300 S C -1.612 173.193 174.600 0.341 0.000 1.602 300 S CA -0.256 57.972 58.200 0.047 0.000 1.260 300 S CB -0.448 62.780 63.200 0.048 0.000 1.270 300 S HN 0.708 nan 8.310 nan 0.000 0.416 301 Y N 0.968 121.456 120.300 0.314 0.000 2.453 301 Y HA 0.554 5.104 4.550 0.000 0.000 0.326 301 Y C 1.461 177.465 175.900 0.174 0.000 1.186 301 Y CA -0.805 57.429 58.100 0.224 0.000 1.200 301 Y CB 1.982 40.577 38.460 0.224 0.000 1.247 301 Y HN 0.612 nan 8.280 nan 0.000 0.482 302 G N 1.094 110.050 108.800 0.260 0.000 2.613 302 G HA2 0.012 3.972 3.960 0.000 0.000 0.218 302 G HA3 0.012 3.972 3.960 0.000 0.000 0.218 302 G C 1.089 176.062 174.900 0.123 0.000 1.508 302 G CA -0.169 45.030 45.100 0.164 0.000 0.788 302 G HN 0.503 nan 8.290 nan 0.000 0.603 303 R N 0.977 121.513 120.500 0.061 0.000 2.066 303 R HA 0.156 4.496 4.340 0.000 0.000 0.232 303 R C 2.750 179.059 176.300 0.015 0.000 1.131 303 R CA 1.436 57.551 56.100 0.025 0.000 0.955 303 R CB -0.579 29.713 30.300 -0.012 0.000 0.851 303 R HN 0.330 nan 8.270 nan 0.000 0.432 304 A N 0.232 123.018 122.820 -0.056 0.000 2.186 304 A HA -0.083 4.237 4.320 0.000 0.000 0.219 304 A C 1.827 179.450 177.584 0.065 0.000 1.159 304 A CA 1.088 53.065 52.037 -0.100 0.000 0.680 304 A CB -0.353 18.380 19.000 -0.445 0.000 0.787 304 A HN 0.251 nan 8.150 nan 0.000 0.467 305 L N -2.063 119.270 121.223 0.182 0.000 2.616 305 L HA 0.094 4.434 4.340 0.000 0.000 0.229 305 L C 2.004 179.034 176.870 0.266 0.000 1.110 305 L CA 0.360 55.350 54.840 0.251 0.000 0.884 305 L CB 0.153 42.433 42.059 0.368 0.000 1.115 305 L HN 0.443 nan 8.230 nan 0.000 0.481 306 Q N -1.318 118.594 119.800 0.187 0.000 2.245 306 Q HA 0.206 4.546 4.340 0.000 0.000 0.236 306 Q C 2.057 178.148 176.000 0.152 0.000 0.842 306 Q CA 0.460 56.381 55.803 0.196 0.000 0.945 306 Q CB 0.827 29.671 28.738 0.177 0.000 1.122 306 Q HN 0.393 nan 8.270 nan 0.000 0.506 307 A N 1.392 124.266 122.820 0.090 0.000 1.877 307 A HA -0.213 4.107 4.320 0.000 0.000 0.216 307 A C 2.255 179.878 177.584 0.065 0.000 1.186 307 A CA 2.149 54.216 52.037 0.049 0.000 0.620 307 A CB -0.514 18.499 19.000 0.023 0.000 0.822 307 A HN 0.394 nan 8.150 nan 0.000 0.443 308 S N -0.056 115.694 115.700 0.083 0.000 2.395 308 S HA 0.172 4.642 4.470 0.000 0.000 0.225 308 S C 2.126 176.803 174.600 0.128 0.000 1.027 308 S CA 1.093 59.344 58.200 0.085 0.000 0.965 308 S CB -0.650 62.590 63.200 0.065 0.000 0.812 308 S HN 0.849 nan 8.310 nan 0.000 0.482 309 A N 2.364 125.291 122.820 0.179 0.000 1.865 309 A HA 0.016 4.336 4.320 0.000 0.000 0.217 309 A C 2.234 180.012 177.584 0.323 0.000 1.191 309 A CA 1.620 53.812 52.037 0.258 0.000 0.623 309 A CB -1.030 18.161 19.000 0.319 0.000 0.826 309 A HN 0.438 nan 8.150 nan 0.000 0.444 310 L N -0.352 121.005 121.223 0.223 0.000 2.012 310 L HA -0.171 4.169 4.340 0.000 0.000 0.210 310 L C 2.976 179.932 176.870 0.143 0.000 1.073 310 L CA 2.059 56.908 54.840 0.015 0.000 0.748 310 L CB -1.345 40.590 42.059 -0.207 0.000 0.891 310 L HN 0.437 nan 8.230 nan 0.000 0.431 311 A N -0.890 121.990 122.820 0.100 0.000 1.883 311 A HA -0.198 4.122 4.320 0.000 0.000 0.217 311 A C 2.447 180.097 177.584 0.111 0.000 1.186 311 A CA 2.142 54.226 52.037 0.079 0.000 0.624 311 A CB -1.029 18.004 19.000 0.055 0.000 0.822 311 A HN 0.455 nan 8.150 nan 0.000 0.444 312 A N -2.008 120.901 122.820 0.148 0.000 1.972 312 A HA -0.148 4.172 4.320 0.000 0.000 0.219 312 A C 1.940 179.663 177.584 0.231 0.000 1.169 312 A CA 1.658 53.789 52.037 0.156 0.000 0.635 312 A CB -0.742 18.351 19.000 0.156 0.000 0.810 312 A HN 0.869 nan 8.150 nan 0.000 0.446 313 W N 0.034 121.381 121.300 0.079 0.000 2.408 313 W HA 0.165 4.825 4.660 0.000 0.000 0.311 313 W C 1.723 178.262 176.519 0.034 0.000 1.190 313 W CA 1.822 59.218 57.345 0.086 0.000 1.321 313 W CB -0.587 28.967 29.460 0.156 0.000 1.143 313 W HN 0.655 nan 8.180 nan 0.000 0.501 314 G N -0.150 108.654 108.800 0.008 0.000 2.186 314 G HA2 -0.167 3.793 3.960 0.000 0.000 0.266 314 G HA3 -0.167 3.793 3.960 0.000 0.000 0.266 314 G C 1.228 175.699 174.900 -0.715 0.000 0.982 314 G CA 1.191 46.139 45.100 -0.253 0.000 0.670 314 G HN 1.557 nan 8.290 nan 0.000 0.533 315 G N -1.435 106.294 108.800 -1.784 0.000 2.137 315 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 315 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 315 G C 0.072 174.281 174.900 -1.151 0.000 1.002 315 G CA 0.920 44.606 45.100 -2.356 0.000 0.702 315 G HN 0.983 nan 8.290 nan 0.000 0.515 316 K N 0.013 119.872 120.400 -0.902 0.000 2.394 316 K HA 0.639 4.959 4.320 0.000 0.000 0.260 316 K C 1.472 178.054 176.600 -0.029 0.000 0.967 316 K CA -0.099 56.004 56.287 -0.307 0.000 0.855 316 K CB 1.512 33.892 32.500 -0.200 0.000 1.101 316 K HN 0.297 nan 8.250 nan 0.000 0.433 317 A N 3.166 126.033 122.820 0.078 0.000 1.927 317 A HA -0.287 4.033 4.320 0.000 0.000 0.220 317 A C 2.152 179.827 177.584 0.151 0.000 1.185 317 A CA 2.505 54.652 52.037 0.184 0.000 0.639 317 A CB -0.529 18.546 19.000 0.124 0.000 0.820 317 A HN 0.849 nan 8.150 nan 0.000 0.451 318 A N 0.241 123.111 122.820 0.084 0.000 1.958 318 A HA -0.244 4.076 4.320 0.000 0.000 0.221 318 A C 1.620 179.256 177.584 0.087 0.000 1.178 318 A CA 1.977 54.053 52.037 0.064 0.000 0.642 318 A CB -0.692 18.326 19.000 0.030 0.000 0.816 318 A HN 0.580 nan 8.150 nan 0.000 0.453 319 N N -0.334 118.438 118.700 0.120 0.000 2.515 319 N HA -0.037 4.703 4.740 0.000 0.000 0.191 319 N C 1.222 176.842 175.510 0.184 0.000 1.182 319 N CA 0.734 53.874 53.050 0.151 0.000 0.879 319 N CB -0.248 38.338 38.487 0.164 0.000 0.984 319 N HN 0.686 nan 8.380 nan 0.000 0.453 320 K N 1.564 122.066 120.400 0.171 0.000 2.049 320 K HA -0.266 4.054 4.320 0.000 0.000 0.219 320 K C 1.389 178.041 176.600 0.086 0.000 1.056 320 K CA 1.748 58.108 56.287 0.121 0.000 0.946 320 K CB -0.008 32.541 32.500 0.081 0.000 0.723 320 K HN 0.179 nan 8.250 nan 0.000 0.453 321 E N -0.555 119.689 120.200 0.074 0.000 2.058 321 E HA -0.209 4.141 4.350 0.000 0.000 0.194 321 E C 1.915 178.556 176.600 0.068 0.000 0.997 321 E CA 1.345 57.781 56.400 0.059 0.000 0.801 321 E CB -0.160 29.570 29.700 0.049 0.000 0.746 321 E HN 0.510 nan 8.360 nan 0.000 0.450 322 A N 0.277 123.147 122.820 0.083 0.000 1.933 322 A HA -0.195 4.125 4.320 0.000 0.000 0.218 322 A C 2.336 179.984 177.584 0.107 0.000 1.175 322 A CA 1.936 54.025 52.037 0.088 0.000 0.628 322 A CB -0.840 18.216 19.000 0.093 0.000 0.814 322 A HN 0.217 nan 8.150 nan 0.000 0.444 323 T N 0.480 115.113 114.554 0.131 0.000 2.643 323 T HA -0.196 4.154 4.350 0.000 0.000 0.264 323 T C 2.063 176.821 174.700 0.096 0.000 1.045 323 T CA 1.809 63.994 62.100 0.143 0.000 1.155 323 T CB -0.375 68.585 68.868 0.153 0.000 0.863 323 T HN 0.678 nan 8.240 nan 0.000 0.420 324 Q N 0.626 120.463 119.800 0.062 0.000 2.181 324 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 324 Q C 2.367 178.426 176.000 0.099 0.000 0.980 324 Q CA 0.910 56.764 55.803 0.084 0.000 0.862 324 Q CB -0.167 28.603 28.738 0.054 0.000 0.905 324 Q HN 0.497 nan 8.270 nan 0.000 0.429 325 E N 0.741 120.984 120.200 0.071 0.000 2.077 325 E HA -0.177 4.173 4.350 0.000 0.000 0.193 325 E C 1.996 178.624 176.600 0.045 0.000 0.989 325 E CA 1.110 57.537 56.400 0.045 0.000 0.800 325 E CB -0.033 29.693 29.700 0.043 0.000 0.746 325 E HN 0.368 nan 8.360 nan 0.000 0.452 326 A N 1.006 123.876 122.820 0.083 0.000 1.858 326 A HA -0.190 4.130 4.320 0.000 0.000 0.216 326 A C 2.032 179.679 177.584 0.105 0.000 1.190 326 A CA 1.432 53.523 52.037 0.090 0.000 0.617 326 A CB -0.910 18.166 19.000 0.127 0.000 0.827 326 A HN 0.361 nan 8.150 nan 0.000 0.443 327 F N 0.493 120.446 119.950 0.005 0.000 2.134 327 F HA -0.180 4.347 4.527 0.000 0.000 0.299 327 F C 2.224 178.019 175.800 -0.008 0.000 1.097 327 F CA 1.994 59.991 58.000 -0.005 0.000 1.264 327 F CB -0.381 38.594 39.000 -0.042 0.000 1.001 327 F HN 0.130 nan 8.300 nan 0.000 0.479 328 M N 0.527 119.959 119.600 -0.280 0.000 2.149 328 M HA -0.217 4.263 4.480 0.000 0.000 0.261 328 M C 2.363 178.509 176.300 -0.256 0.000 1.064 328 M CA 2.018 57.084 55.300 -0.391 0.000 1.102 328 M CB -0.810 31.681 32.600 -0.181 0.000 1.369 328 M HN 0.301 nan 8.290 nan 0.000 0.408 329 K N 0.277 120.599 120.400 -0.131 0.000 2.001 329 K HA -0.161 4.159 4.320 0.000 0.000 0.208 329 K C 2.054 178.583 176.600 -0.118 0.000 1.048 329 K CA 1.139 57.373 56.287 -0.089 0.000 0.932 329 K CB 0.000 32.479 32.500 -0.035 0.000 0.715 329 K HN 0.094 nan 8.250 nan 0.000 0.437 330 R N 0.625 121.059 120.500 -0.109 0.000 2.096 330 R HA -0.057 4.283 4.340 0.000 0.000 0.235 330 R C 2.353 178.520 176.300 -0.222 0.000 1.127 330 R CA 1.376 57.397 56.100 -0.132 0.000 0.968 330 R CB -1.152 29.125 30.300 -0.040 0.000 0.861 330 R HN 0.426 nan 8.270 nan 0.000 0.440 331 A N 1.237 123.886 122.820 -0.284 0.000 1.883 331 A HA -0.146 4.174 4.320 0.000 0.000 0.217 331 A C 2.308 179.748 177.584 -0.241 0.000 1.186 331 A CA 1.679 53.531 52.037 -0.309 0.000 0.624 331 A CB -0.440 18.254 19.000 -0.510 0.000 0.822 331 A HN 0.192 nan 8.150 nan 0.000 0.444 332 M N -0.644 118.840 119.600 -0.194 0.000 2.159 332 M HA -0.152 4.328 4.480 0.000 0.000 0.263 332 M C 2.514 178.752 176.300 -0.103 0.000 1.063 332 M CA 1.438 56.672 55.300 -0.110 0.000 1.110 332 M CB -0.594 31.961 32.600 -0.076 0.000 1.374 332 M HN 0.504 nan 8.290 nan 0.000 0.411 333 A N 0.797 123.527 122.820 -0.150 0.000 1.930 333 A HA -0.134 4.186 4.320 0.000 0.000 0.217 333 A C 1.899 179.306 177.584 -0.296 0.000 1.175 333 A CA 1.485 53.423 52.037 -0.165 0.000 0.627 333 A CB -0.667 18.148 19.000 -0.309 0.000 0.815 333 A HN 0.490 nan 8.150 nan 0.000 0.443 334 N N -0.357 118.077 118.700 -0.442 0.000 2.216 334 N HA -0.141 4.599 4.740 0.000 0.000 0.183 334 N C 1.862 177.160 175.510 -0.354 0.000 1.017 334 N CA 1.448 54.086 53.050 -0.686 0.000 0.861 334 N CB -0.637 36.969 38.487 -1.467 0.000 0.986 334 N HN 0.635 nan 8.380 nan 0.000 0.428 335 C N 1.774 120.990 119.300 -0.139 0.000 2.440 335 C HA -0.030 4.430 4.460 0.000 0.000 0.278 335 C C 2.500 177.542 174.990 0.088 0.000 1.295 335 C CA 0.767 59.863 59.018 0.129 0.000 1.738 335 C CB -0.828 26.992 27.740 0.132 0.000 1.987 335 C HN 0.411 nan 8.230 nan 0.000 0.492 336 Q N 0.913 120.743 119.800 0.051 0.000 2.084 336 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 336 Q C 2.577 178.650 176.000 0.123 0.000 0.978 336 Q CA 1.825 57.688 55.803 0.101 0.000 0.844 336 Q CB -0.405 28.431 28.738 0.163 0.000 0.898 336 Q HN 0.805 nan 8.270 nan 0.000 0.426 337 A N 1.370 124.236 122.820 0.076 0.000 1.933 337 A HA -0.063 4.257 4.320 0.000 0.000 0.218 337 A C 2.338 179.985 177.584 0.106 0.000 1.175 337 A CA 1.402 53.490 52.037 0.085 0.000 0.628 337 A CB -0.711 18.265 19.000 -0.039 0.000 0.814 337 A HN 0.388 nan 8.150 nan 0.000 0.444 338 A N -0.335 122.562 122.820 0.129 0.000 2.070 338 A HA -0.106 4.214 4.320 0.000 0.000 0.220 338 A C 1.718 179.375 177.584 0.121 0.000 1.159 338 A CA 1.848 53.986 52.037 0.168 0.000 0.656 338 A CB -0.252 18.903 19.000 0.258 0.000 0.800 338 A HN 0.493 nan 8.150 nan 0.000 0.453 339 K N -1.239 119.223 120.400 0.104 0.000 2.440 339 K HA 0.393 4.713 4.320 0.000 0.000 0.206 339 K C 0.749 177.397 176.600 0.080 0.000 1.025 339 K CA 0.483 56.819 56.287 0.082 0.000 1.135 339 K CB 0.263 32.802 32.500 0.066 0.000 0.856 339 K HN 0.504 nan 8.250 nan 0.000 0.502 340 G N 1.695 110.552 108.800 0.095 0.000 2.273 340 G HA2 -0.328 3.632 3.960 0.000 0.000 0.280 340 G HA3 -0.328 3.632 3.960 0.000 0.000 0.280 340 G C 0.330 175.278 174.900 0.080 0.000 1.047 340 G CA 0.378 45.532 45.100 0.090 0.000 0.869 340 G HN 0.472 nan 8.290 nan 0.000 0.502 341 Q N -1.749 118.106 119.800 0.092 0.000 2.149 341 Q HA 0.223 4.563 4.340 0.000 0.000 0.221 341 Q C 0.121 176.171 176.000 0.082 0.000 0.807 341 Q CA -0.553 55.291 55.803 0.068 0.000 1.000 341 Q CB 0.839 29.612 28.738 0.059 0.000 1.157 341 Q HN 0.592 nan 8.270 nan 0.000 0.487 342 Y N 0.743 121.049 120.300 0.010 0.000 2.436 342 Y HA 0.107 4.657 4.550 0.000 0.000 0.343 342 Y C 0.615 176.525 175.900 0.015 0.000 1.008 342 Y CA -0.139 57.961 58.100 -0.002 0.000 1.241 342 Y CB 0.487 38.936 38.460 -0.017 0.000 1.153 342 Y HN -0.211 nan 8.280 nan 0.000 0.521 343 V N 4.719 124.246 119.914 -0.644 0.000 2.325 343 V HA -0.034 4.086 4.120 0.000 0.000 0.229 343 V C -0.075 175.634 176.094 -0.641 0.000 1.062 343 V CA 1.148 63.182 62.300 -0.443 0.000 1.039 343 V CB -0.530 31.154 31.823 -0.231 0.000 0.667 343 V HN 0.763 nan 8.190 nan 0.000 0.474 344 H N -1.846 116.769 119.070 -0.758 0.000 2.949 344 H HA 0.452 5.008 4.556 -0.000 0.000 0.356 344 H C -0.330 174.753 175.328 -0.409 0.000 1.212 344 H CA 0.006 55.759 56.048 -0.492 0.000 1.136 344 H CB 1.568 31.231 29.762 -0.164 0.000 1.869 344 H HN 0.295 nan 8.280 nan 0.000 0.556 345 T N 0.831 115.079 114.554 -0.509 0.000 0.635 345 T HA -0.157 4.193 4.350 0.000 0.000 0.763 345 T C 0.880 175.670 174.700 0.150 0.000 0.991 345 T CA 1.020 63.045 62.100 -0.125 0.000 4.023 345 T CB -0.790 68.062 68.868 -0.026 0.000 2.272 345 T HN 0.894 nan 8.240 nan 0.000 0.391 346 G N 3.883 112.733 108.800 0.083 0.000 3.197 346 G HA2 0.309 4.269 3.960 0.000 0.000 0.167 346 G HA3 0.309 4.269 3.960 0.000 0.000 0.167 346 G C 1.470 176.370 174.900 0.001 0.000 1.914 346 G CA 0.603 45.705 45.100 0.003 0.000 0.956 346 G HN 0.749 nan 8.290 nan 0.000 0.480 347 S N -0.591 115.103 115.700 -0.011 0.000 2.436 347 S HA 0.206 4.676 4.470 0.000 0.000 0.208 347 S C 1.009 175.619 174.600 0.017 0.000 1.063 347 S CA 1.528 59.733 58.200 0.008 0.000 1.120 347 S CB -0.596 62.612 63.200 0.014 0.000 1.053 347 S HN 1.474 nan 8.310 nan 0.000 0.407 348 S N -1.744 113.968 115.700 0.020 0.000 3.925 348 S HA 0.341 4.811 4.470 0.000 0.000 0.685 348 S C -0.124 174.500 174.600 0.040 0.000 0.883 348 S CA 0.497 58.723 58.200 0.044 0.000 1.066 348 S CB -1.434 61.814 63.200 0.078 0.000 0.522 348 S HN 2.330 nan 8.310 nan 0.000 0.597 349 G N 1.138 109.966 108.800 0.047 0.000 2.829 349 G HA2 0.330 4.290 3.960 0.000 0.000 0.628 349 G HA3 0.330 4.290 3.960 0.000 0.000 0.628 349 G C 0.997 175.914 174.900 0.029 0.000 1.412 349 G CA 0.794 45.915 45.100 0.036 0.000 0.864 349 G HN 2.243 nan 8.290 nan 0.000 0.544 350 A N 0.118 122.952 122.820 0.023 0.000 2.001 350 A HA 0.082 4.402 4.320 0.000 0.000 0.224 350 A C 3.287 180.883 177.584 0.020 0.000 1.203 350 A CA 4.145 56.194 52.037 0.019 0.000 0.667 350 A CB -1.263 17.747 19.000 0.016 0.000 0.823 350 A HN 2.856 nan 8.150 nan 0.000 0.473 351 A N -2.107 120.727 122.820 0.024 0.000 2.028 351 A HA -0.279 4.041 4.320 0.000 0.000 0.296 351 A C 1.465 179.062 177.584 0.022 0.000 3.464 351 A CA 2.807 54.861 52.037 0.027 0.000 1.008 351 A CB -1.231 17.785 19.000 0.026 0.000 0.658 351 A HN 1.819 nan 8.150 nan 0.000 0.482 352 S N -2.963 112.745 115.700 0.014 0.000 2.325 352 S HA 0.475 4.945 4.470 0.000 0.000 0.228 352 S C -0.051 174.549 174.600 0.000 0.000 0.942 352 S CA 0.583 58.786 58.200 0.004 0.000 1.070 352 S CB 0.493 63.690 63.200 -0.004 0.000 1.232 352 S HN 1.370 nan 8.310 nan 0.000 0.405 353 T N 0.588 115.147 114.554 0.007 0.000 3.130 353 T HA 0.167 4.517 4.350 0.000 0.000 0.288 353 T C 1.328 176.032 174.700 0.005 0.000 0.936 353 T CA -0.117 61.990 62.100 0.011 0.000 0.897 353 T CB 0.193 69.077 68.868 0.026 0.000 1.178 353 T HN 0.490 nan 8.240 nan 0.000 0.543 354 Q N 2.648 122.451 119.800 0.004 0.000 2.167 354 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 354 Q C 0.297 176.300 176.000 0.005 0.000 0.970 354 Q CA 1.383 57.189 55.803 0.005 0.000 0.855 354 Q CB -0.230 28.511 28.738 0.005 0.000 0.911 354 Q HN 0.697 nan 8.270 nan 0.000 0.438 355 S N -1.320 114.381 115.700 0.001 0.000 2.862 355 S HA -0.094 4.376 4.470 0.000 0.000 0.856 355 S C -0.588 174.022 174.600 0.016 0.000 0.886 355 S CA 0.147 58.353 58.200 0.010 0.000 1.464 355 S CB -1.257 61.960 63.200 0.028 0.000 1.050 355 S HN 0.344 nan 8.310 nan 0.000 0.253 356 L N 0.000 121.229 121.223 0.010 0.000 2.949 356 L HA 0.000 4.340 4.340 0.000 0.000 0.249 356 L CA 0.000 54.841 54.840 0.002 0.000 0.813 356 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502