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 2nqg_1_A DATA FIRST_RESID 33 DATA SEQUENCE NAIKYLGQDY ENLRARCLQN GVLFQDDAFP PVSHSLGFKE LGPNSSKTYG DATA SEQUENCE IKWKRPTELL SNPQFIVDGA TRTDICQGAL GDCWLLAAIA SLTLNETILH DATA SEQUENCE RVVPYGQSFQ EGYAGIFHFQ LWQFGEWVDV VVDDLLPTKD GKLVFVHSAQ DATA SEQUENCE GNEFWSALLE KAYAKVNGSY EALSGGCTSE AFEDFTGGVT EWYDLQKAPS DATA SEQUENCE DLYQIILKAL ERGSLLGCSI NISDIRDLEA ITFKNLVRGH AYSVTDAKQV DATA SEQUENCE TYQGQRVNLI RMRNPWGEVE WKGPWSDNSY EWNKVDPYER EQLRVKMEDG DATA SEQUENCE EFWMSFRDFI REFTKLEICN LT 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.588 175.510 0.130 0.000 1.280 33 N CA 0.000 53.099 53.050 0.081 0.000 0.885 33 N CB 0.000 38.529 38.487 0.069 0.000 1.341 34 A N 2.254 125.165 122.820 0.151 0.000 2.511 34 A HA 0.364 5.832 4.320 1.913 0.000 0.242 34 A C 0.639 178.336 177.584 0.189 0.000 1.069 34 A CA -0.174 51.996 52.037 0.222 0.000 0.763 34 A CB -0.212 18.933 19.000 0.242 0.000 1.001 34 A HN 0.619 nan 8.150 nan 0.000 0.498 35 I N -0.719 119.970 120.570 0.199 0.000 2.612 35 I HA 0.429 5.747 4.170 1.913 0.000 0.295 35 I C -0.079 176.147 176.117 0.182 0.000 1.011 35 I CA -0.791 60.605 61.300 0.159 0.000 1.326 35 I CB 0.927 39.006 38.000 0.131 0.000 1.427 35 I HN 0.523 nan 8.210 nan 0.000 0.537 36 K N 4.558 125.049 120.400 0.152 0.000 2.312 36 K HA 0.163 5.631 4.320 1.913 0.000 0.287 36 K C -0.867 175.856 176.600 0.206 0.000 1.062 36 K CA -0.467 55.922 56.287 0.169 0.000 0.934 36 K CB 0.480 33.045 32.500 0.107 0.000 1.027 36 K HN 0.486 nan 8.250 nan 0.000 0.478 37 Y N 4.465 124.840 120.300 0.125 0.000 2.650 37 Y HA -0.062 5.635 4.550 1.911 0.000 0.331 37 Y C 0.761 176.714 175.900 0.088 0.000 1.165 37 Y CA 0.178 58.354 58.100 0.126 0.000 1.473 37 Y CB -0.067 38.492 38.460 0.166 0.000 1.224 37 Y HN 0.703 nan 8.280 nan 0.000 0.533 38 L N 5.338 126.394 121.223 -0.278 0.000 4.696 38 L HA -0.337 5.150 4.340 1.913 0.000 0.425 38 L C 1.283 178.081 176.870 -0.120 0.000 1.115 38 L CA 0.771 55.420 54.840 -0.318 0.000 0.996 38 L CB -1.906 39.852 42.059 -0.501 0.000 2.077 38 L HN 1.107 nan 8.230 nan 0.000 0.792 39 G N -0.724 108.051 108.800 -0.040 0.000 2.168 39 G HA2 -0.321 4.787 3.960 1.913 0.000 0.263 39 G HA3 -0.321 4.787 3.960 1.913 0.000 0.263 39 G C 0.252 175.160 174.900 0.013 0.000 0.977 39 G CA 0.717 45.814 45.100 -0.005 0.000 0.659 39 G HN 0.567 nan 8.290 nan 0.000 0.533 40 Q N 0.630 120.448 119.800 0.030 0.000 2.289 40 Q HA 0.344 5.832 4.340 1.913 0.000 0.273 40 Q C -0.643 175.387 176.000 0.049 0.000 1.029 40 Q CA 0.059 55.893 55.803 0.051 0.000 0.896 40 Q CB 0.914 29.714 28.738 0.103 0.000 1.182 40 Q HN 0.273 nan 8.270 nan 0.000 0.385 41 D N 2.268 122.665 120.400 -0.004 0.000 2.460 41 D HA 0.018 5.806 4.640 1.913 0.000 0.232 41 D C 0.067 176.308 176.300 -0.099 0.000 1.079 41 D CA -0.388 53.596 54.000 -0.027 0.000 0.864 41 D CB 0.444 41.216 40.800 -0.047 0.000 1.048 41 D HN 0.621 nan 8.370 nan 0.000 0.523 42 Y N 4.438 124.614 120.300 -0.207 0.000 2.014 42 Y HA -0.308 5.389 4.550 1.912 0.000 0.272 42 Y C 1.702 177.392 175.900 -0.349 0.000 1.164 42 Y CA 1.833 59.728 58.100 -0.341 0.000 1.114 42 Y CB 0.340 38.478 38.460 -0.536 0.000 0.961 42 Y HN 0.370 nan 8.280 nan 0.000 0.489 43 E N 0.292 120.166 120.200 -0.544 0.000 2.077 43 E HA -0.255 5.243 4.350 1.913 0.000 0.193 43 E C 2.006 178.365 176.600 -0.403 0.000 0.989 43 E CA 1.246 57.317 56.400 -0.548 0.000 0.800 43 E CB -0.741 28.808 29.700 -0.252 0.000 0.746 43 E HN 0.644 nan 8.360 nan 0.000 0.452 44 N N 0.880 119.414 118.700 -0.278 0.000 2.106 44 N HA -0.118 5.770 4.740 1.913 0.000 0.188 44 N C 2.172 177.535 175.510 -0.245 0.000 1.029 44 N CA 0.707 53.633 53.050 -0.208 0.000 0.848 44 N CB -0.019 38.387 38.487 -0.134 0.000 1.007 44 N HN 0.104 nan 8.380 nan 0.000 0.423 45 L N 1.079 122.119 121.223 -0.304 0.000 2.012 45 L HA -0.166 5.321 4.340 1.913 0.000 0.210 45 L C 2.922 179.553 176.870 -0.399 0.000 1.073 45 L CA 1.171 55.802 54.840 -0.348 0.000 0.748 45 L CB -0.527 41.225 42.059 -0.512 0.000 0.891 45 L HN 0.238 nan 8.230 nan 0.000 0.431 46 R N 0.239 120.405 120.500 -0.556 0.000 2.083 46 R HA -0.197 5.291 4.340 1.913 0.000 0.237 46 R C 2.275 178.361 176.300 -0.357 0.000 1.137 46 R CA 1.634 57.408 56.100 -0.543 0.000 0.951 46 R CB -0.254 29.554 30.300 -0.821 0.000 0.851 46 R HN 0.369 nan 8.270 nan 0.000 0.434 47 A N 1.146 123.775 122.820 -0.318 0.000 1.898 47 A HA -0.134 5.334 4.320 1.913 0.000 0.216 47 A C 2.196 179.687 177.584 -0.155 0.000 1.181 47 A CA 1.220 53.130 52.037 -0.212 0.000 0.620 47 A CB -0.363 18.526 19.000 -0.185 0.000 0.819 47 A HN 0.351 nan 8.150 nan 0.000 0.442 48 R N -0.966 119.444 120.500 -0.149 0.000 2.073 48 R HA -0.099 5.389 4.340 1.913 0.000 0.229 48 R C 2.250 178.502 176.300 -0.079 0.000 1.120 48 R CA 1.398 57.440 56.100 -0.098 0.000 0.967 48 R CB -0.773 29.478 30.300 -0.082 0.000 0.862 48 R HN 0.597 nan 8.270 nan 0.000 0.436 49 C N 1.050 120.294 119.300 -0.094 0.000 2.413 49 C HA -0.088 5.520 4.460 1.913 0.000 0.276 49 C C 2.678 177.621 174.990 -0.079 0.000 1.248 49 C CA 0.557 59.535 59.018 -0.067 0.000 1.742 49 C CB -0.943 26.756 27.740 -0.069 0.000 2.017 49 C HN 0.433 nan 8.230 nan 0.000 0.481 50 L N 0.265 121.420 121.223 -0.113 0.000 1.994 50 L HA -0.252 5.236 4.340 1.913 0.000 0.208 50 L C 2.864 179.698 176.870 -0.061 0.000 1.071 50 L CA 1.869 56.654 54.840 -0.091 0.000 0.745 50 L CB -0.761 41.232 42.059 -0.111 0.000 0.892 50 L HN 0.475 nan 8.230 nan 0.000 0.431 51 Q N 0.445 120.206 119.800 -0.064 0.000 2.077 51 Q HA -0.264 5.224 4.340 1.913 0.000 0.206 51 Q C 1.418 177.398 176.000 -0.033 0.000 0.989 51 Q CA 2.313 58.088 55.803 -0.047 0.000 0.853 51 Q CB -0.120 28.587 28.738 -0.050 0.000 0.907 51 Q HN 0.612 nan 8.270 nan 0.000 0.418 52 N N -1.077 117.604 118.700 -0.033 0.000 2.383 52 N HA 0.116 6.004 4.740 1.913 0.000 0.192 52 N C 0.287 175.789 175.510 -0.014 0.000 1.141 52 N CA 0.248 53.285 53.050 -0.021 0.000 0.851 52 N CB 0.522 38.998 38.487 -0.018 0.000 0.976 52 N HN 0.434 nan 8.380 nan 0.000 0.465 53 G N 1.068 109.858 108.800 -0.017 0.000 2.176 53 G HA2 -0.256 4.851 3.960 1.913 0.000 0.252 53 G HA3 -0.256 4.851 3.960 1.913 0.000 0.252 53 G C 0.045 174.944 174.900 -0.001 0.000 1.024 53 G CA 0.662 45.758 45.100 -0.007 0.000 0.755 53 G HN 0.313 nan 8.290 nan 0.000 0.507 54 V N -3.140 116.769 119.914 -0.009 0.000 3.126 54 V HA 0.907 6.174 4.120 1.913 0.000 0.314 54 V C 0.414 176.501 176.094 -0.012 0.000 1.138 54 V CA -1.767 60.533 62.300 -0.000 0.000 1.034 54 V CB 2.167 33.992 31.823 0.005 0.000 1.075 54 V HN 0.318 nan 8.190 nan 0.000 0.442 55 L N 1.675 122.900 121.223 0.004 0.000 2.334 55 L HA 0.527 6.014 4.340 1.913 0.000 0.275 55 L C -0.266 176.641 176.870 0.062 0.000 1.036 55 L CA -0.516 54.321 54.840 -0.005 0.000 0.807 55 L CB 1.670 43.739 42.059 0.017 0.000 1.231 55 L HN 0.760 nan 8.230 nan 0.000 0.438 56 F N 2.421 122.319 119.950 -0.088 0.000 2.572 56 F HA 0.106 5.777 4.527 1.906 0.000 0.370 56 F C 0.019 175.824 175.800 0.009 0.000 1.103 56 F CA 0.045 58.019 58.000 -0.044 0.000 1.286 56 F CB 0.330 39.300 39.000 -0.050 0.000 1.105 56 F HN 0.399 nan 8.300 nan 0.000 0.583 57 Q N 4.474 123.936 119.800 -0.563 0.000 2.325 57 Q HA 0.155 5.643 4.340 1.913 0.000 0.270 57 Q C -1.460 173.964 176.000 -0.960 0.000 1.020 57 Q CA -0.955 54.508 55.803 -0.567 0.000 0.785 57 Q CB 1.854 30.425 28.738 -0.277 0.000 1.259 57 Q HN 0.521 nan 8.270 nan 0.000 0.452 58 D N 2.343 122.249 120.400 -0.823 0.000 2.393 58 D HA 0.035 5.823 4.640 1.913 0.000 0.232 58 D C 0.243 176.416 176.300 -0.212 0.000 1.192 58 D CA -0.037 53.600 54.000 -0.604 0.000 0.882 58 D CB 0.772 41.507 40.800 -0.108 0.000 1.038 58 D HN 0.390 nan 8.370 nan 0.000 0.499 59 D N 2.898 123.210 120.400 -0.148 0.000 2.221 59 D HA -0.164 5.623 4.640 1.913 0.000 0.204 59 D C 1.575 177.882 176.300 0.013 0.000 0.982 59 D CA 0.963 54.926 54.000 -0.060 0.000 0.857 59 D CB 0.153 40.937 40.800 -0.026 0.000 0.934 59 D HN 0.567 nan 8.370 nan 0.000 0.475 60 A N -0.923 121.945 122.820 0.079 0.000 2.119 60 A HA 0.012 5.480 4.320 1.913 0.000 0.216 60 A C 0.844 178.596 177.584 0.279 0.000 1.152 60 A CA 0.300 52.421 52.037 0.139 0.000 0.708 60 A CB -0.108 18.963 19.000 0.120 0.000 0.805 60 A HN 0.257 nan 8.150 nan 0.000 0.460 61 F N 0.310 120.285 119.950 0.042 0.000 2.946 61 F HA 0.271 5.941 4.527 1.906 0.000 0.399 61 F C -2.873 172.905 175.800 -0.038 0.000 1.269 61 F CA -1.784 56.252 58.000 0.059 0.000 1.165 61 F CB 1.557 40.639 39.000 0.137 0.000 2.380 61 F HN -0.007 nan 8.300 nan 0.000 0.589 62 P HA 0.290 nan 4.420 nan 0.000 0.278 62 P C -2.745 174.112 177.300 -0.739 0.000 1.266 62 P CA -1.721 61.157 63.100 -0.370 0.000 0.807 62 P CB 0.767 32.320 31.700 -0.246 0.000 1.094 63 P HA 0.091 nan 4.420 nan 0.000 0.225 63 P C -0.325 176.158 177.300 -1.362 0.000 1.813 63 P CA -0.020 62.053 63.100 -1.711 0.000 1.013 63 P CB -0.238 30.855 31.700 -1.011 0.000 1.961 64 V N -1.664 117.711 119.914 -0.897 0.000 3.182 64 V HA 0.491 5.758 4.120 1.913 0.000 0.308 64 V C 1.600 177.704 176.094 0.016 0.000 1.240 64 V CA -0.386 61.736 62.300 -0.298 0.000 1.063 64 V CB 1.141 32.822 31.823 -0.235 0.000 1.076 64 V HN 0.087 nan 8.190 nan 0.000 0.446 65 S N -1.079 114.641 115.700 0.034 0.000 2.400 65 S HA -0.224 5.393 4.470 1.913 0.000 0.232 65 S C 1.473 176.161 174.600 0.147 0.000 1.025 65 S CA 2.067 60.326 58.200 0.098 0.000 0.993 65 S CB -1.124 62.066 63.200 -0.016 0.000 0.808 65 S HN 0.955 nan 8.310 nan 0.000 0.478 66 H N 0.899 120.027 119.070 0.097 0.000 2.491 66 H HA 0.116 5.819 4.556 1.912 0.000 0.290 66 H C 2.080 177.491 175.328 0.139 0.000 1.050 66 H CA 0.934 57.051 56.048 0.115 0.000 1.309 66 H CB 0.024 29.832 29.762 0.076 0.000 1.392 66 H HN 0.445 nan 8.280 nan 0.000 0.554 67 S N 0.288 116.076 115.700 0.146 0.000 2.461 67 S HA -0.043 5.575 4.470 1.913 0.000 0.228 67 S C 2.022 176.862 174.600 0.401 0.000 1.005 67 S CA 0.477 58.653 58.200 -0.040 0.000 0.942 67 S CB 0.080 62.792 63.200 -0.814 0.000 0.776 67 S HN 0.301 nan 8.310 nan 0.000 0.514 68 L N 0.499 122.011 121.223 0.481 0.000 2.044 68 L HA 0.204 5.692 4.340 1.913 0.000 0.205 68 L C 1.423 178.505 176.870 0.354 0.000 1.075 68 L CA 0.792 55.915 54.840 0.472 0.000 0.747 68 L CB -0.530 41.717 42.059 0.315 0.000 0.903 68 L HN 0.483 nan 8.230 nan 0.000 0.435 69 G N -1.689 107.290 108.800 0.297 0.000 2.327 69 G HA2 0.129 5.237 3.960 1.913 0.000 0.291 69 G HA3 0.129 5.237 3.960 1.913 0.000 0.291 69 G C -0.714 174.320 174.900 0.222 0.000 1.290 69 G CA -0.115 45.108 45.100 0.205 0.000 0.857 69 G HN 0.038 nan 8.290 nan 0.000 0.520 70 F N -1.698 118.331 119.950 0.132 0.000 2.856 70 F HA 0.591 6.265 4.527 1.912 0.000 0.338 70 F C 1.287 177.133 175.800 0.076 0.000 1.005 70 F CA 0.550 58.615 58.000 0.109 0.000 1.155 70 F CB 0.742 39.789 39.000 0.079 0.000 1.010 70 F HN 0.675 nan 8.300 nan 0.000 0.587 71 K N 0.194 120.315 120.400 -0.465 0.000 2.797 71 K HA 0.157 5.625 4.320 1.913 0.000 0.234 71 K C 1.611 178.076 176.600 -0.225 0.000 1.805 71 K CA 0.219 56.365 56.287 -0.235 0.000 1.052 71 K CB 0.021 32.431 32.500 -0.149 0.000 2.129 71 K HN -0.162 nan 8.250 nan 0.000 0.412 72 E N 0.962 120.990 120.200 -0.286 0.000 2.153 72 E HA -0.081 5.417 4.350 1.913 0.000 0.194 72 E C 0.853 177.364 176.600 -0.148 0.000 0.988 72 E CA 1.079 57.376 56.400 -0.172 0.000 0.811 72 E CB 0.253 29.870 29.700 -0.138 0.000 0.746 72 E HN 0.338 nan 8.360 nan 0.000 0.466 73 L N 0.120 121.229 121.223 -0.191 0.000 3.209 73 L HA 0.302 5.790 4.340 1.913 0.000 0.279 73 L C 0.753 177.582 176.870 -0.069 0.000 1.301 73 L CA -0.580 54.204 54.840 -0.093 0.000 1.004 73 L CB 1.160 43.219 42.059 -0.001 0.000 1.402 73 L HN -0.108 nan 8.230 nan 0.000 0.577 74 G N 0.029 108.770 108.800 -0.097 0.000 2.562 74 G HA2 0.285 5.393 3.960 1.913 0.000 0.275 74 G HA3 0.285 5.393 3.960 1.913 0.000 0.275 74 G C -1.601 173.257 174.900 -0.071 0.000 1.196 74 G CA -0.896 44.192 45.100 -0.019 0.000 0.908 74 G HN -0.020 nan 8.290 nan 0.000 0.524 75 P HA -0.149 nan 4.420 nan 0.000 0.217 75 P C 0.843 178.011 177.300 -0.220 0.000 1.151 75 P CA 1.291 64.335 63.100 -0.093 0.000 0.849 75 P CB 0.056 31.737 31.700 -0.033 0.000 0.787 76 N N -0.622 117.984 118.700 -0.157 0.000 2.362 76 N HA 0.029 5.917 4.740 1.913 0.000 0.204 76 N C 0.144 175.476 175.510 -0.297 0.000 1.166 76 N CA -0.118 52.840 53.050 -0.154 0.000 0.831 76 N CB -0.100 38.386 38.487 -0.003 0.000 1.008 76 N HN 0.218 nan 8.380 nan 0.000 0.472 77 S N -1.930 113.467 115.700 -0.505 0.000 2.578 77 S HA 0.388 6.006 4.470 1.913 0.000 0.301 77 S C 0.948 175.302 174.600 -0.411 0.000 1.091 77 S CA -0.810 57.191 58.200 -0.332 0.000 1.032 77 S CB 1.958 65.033 63.200 -0.209 0.000 1.064 77 S HN -0.036 nan 8.310 nan 0.000 0.508 78 S N 1.779 117.409 115.700 -0.117 0.000 2.368 78 S HA -0.103 5.515 4.470 1.913 0.000 0.225 78 S C 1.667 176.260 174.600 -0.011 0.000 1.030 78 S CA 1.365 59.581 58.200 0.028 0.000 0.999 78 S CB -0.443 62.785 63.200 0.048 0.000 0.844 78 S HN 0.785 nan 8.310 nan 0.000 0.459 79 K N 0.866 121.229 120.400 -0.061 0.000 2.032 79 K HA -0.064 5.404 4.320 1.913 0.000 0.209 79 K C 2.388 178.940 176.600 -0.081 0.000 1.048 79 K CA 1.662 57.914 56.287 -0.059 0.000 0.927 79 K CB -0.596 31.877 32.500 -0.044 0.000 0.712 79 K HN 0.218 nan 8.250 nan 0.000 0.441 80 T N 0.428 114.902 114.554 -0.133 0.000 2.699 80 T HA -0.174 5.324 4.350 1.913 0.000 0.268 80 T C 1.493 176.159 174.700 -0.056 0.000 1.036 80 T CA 1.384 63.406 62.100 -0.131 0.000 1.147 80 T CB -0.339 68.405 68.868 -0.206 0.000 0.862 80 T HN 0.158 nan 8.240 nan 0.000 0.446 81 Y N 1.145 121.429 120.300 -0.028 0.000 2.165 81 Y HA 0.019 5.717 4.550 1.913 0.000 0.286 81 Y C 2.695 178.572 175.900 -0.038 0.000 1.155 81 Y CA 0.718 58.803 58.100 -0.024 0.000 1.164 81 Y CB -0.946 37.502 38.460 -0.020 0.000 0.978 81 Y HN 0.284 nan 8.280 nan 0.000 0.513 82 G N -0.854 108.004 108.800 0.097 0.000 2.880 82 G HA2 0.042 5.150 3.960 1.913 0.000 0.209 82 G HA3 0.042 5.150 3.960 1.913 0.000 0.209 82 G C 0.592 175.465 174.900 -0.044 0.000 1.157 82 G CA -0.233 44.874 45.100 0.012 0.000 0.779 82 G HN 0.188 nan 8.290 nan 0.000 0.539 83 I N 1.214 121.740 120.570 -0.074 0.000 2.533 83 I HA 0.146 5.464 4.170 1.913 0.000 0.284 83 I C -0.030 176.016 176.117 -0.118 0.000 1.109 83 I CA 0.407 61.601 61.300 -0.176 0.000 1.412 83 I CB 0.871 38.707 38.000 -0.274 0.000 1.396 83 I HN -0.054 nan 8.210 nan 0.000 0.543 84 K N 5.416 125.729 120.400 -0.144 0.000 2.316 84 K HA 0.365 5.833 4.320 1.913 0.000 0.251 84 K C -1.562 175.001 176.600 -0.061 0.000 0.934 84 K CA -0.655 55.617 56.287 -0.026 0.000 0.802 84 K CB 1.834 34.338 32.500 0.007 0.000 1.171 84 K HN 0.331 nan 8.250 nan 0.000 0.426 85 W N 3.027 124.323 121.300 -0.007 0.000 2.331 85 W HA 0.308 6.109 4.660 1.903 0.000 0.306 85 W C 0.003 176.536 176.519 0.025 0.000 1.162 85 W CA -0.246 57.108 57.345 0.016 0.000 1.232 85 W CB 0.796 30.272 29.460 0.026 0.000 1.235 85 W HN 0.177 nan 8.180 nan 0.000 0.479 86 K N 3.180 123.708 120.400 0.213 0.000 2.469 86 K HA 0.521 5.989 4.320 1.913 0.000 0.254 86 K C -0.304 176.387 176.600 0.152 0.000 0.939 86 K CA -1.336 55.038 56.287 0.146 0.000 0.812 86 K CB 2.641 35.178 32.500 0.062 0.000 1.301 86 K HN 0.325 nan 8.250 nan 0.000 0.433 87 R N 1.365 121.952 120.500 0.145 0.000 2.490 87 R HA 0.116 5.604 4.340 1.913 0.000 0.278 87 R C -1.863 174.411 176.300 -0.044 0.000 1.069 87 R CA -1.747 54.441 56.100 0.147 0.000 1.080 87 R CB 0.165 30.614 30.300 0.250 0.000 1.030 87 R HN 0.267 nan 8.270 nan 0.000 0.491 88 P HA -0.166 nan 4.420 nan 0.000 0.219 88 P C 0.931 177.936 177.300 -0.493 0.000 1.146 88 P CA 1.369 63.986 63.100 -0.804 0.000 0.808 88 P CB 0.161 30.822 31.700 -1.732 0.000 0.779 89 T N -4.188 110.223 114.554 -0.238 0.000 3.085 89 T HA 0.022 5.520 4.350 1.913 0.000 0.263 89 T C 1.424 176.100 174.700 -0.039 0.000 1.127 89 T CA 0.726 62.747 62.100 -0.132 0.000 1.103 89 T CB -0.516 68.355 68.868 0.006 0.000 0.921 89 T HN 0.225 nan 8.240 nan 0.000 0.510 90 E N 0.511 120.699 120.200 -0.020 0.000 2.307 90 E HA 0.268 5.766 4.350 1.913 0.000 0.195 90 E C 1.851 178.440 176.600 -0.018 0.000 0.975 90 E CA 0.079 56.483 56.400 0.006 0.000 0.878 90 E CB -0.020 29.704 29.700 0.040 0.000 0.845 90 E HN 0.407 nan 8.360 nan 0.000 0.488 91 L N 0.338 121.530 121.223 -0.052 0.000 2.095 91 L HA 0.063 5.551 4.340 1.913 0.000 0.204 91 L C 0.761 177.619 176.870 -0.021 0.000 1.080 91 L CA 0.782 55.602 54.840 -0.032 0.000 0.759 91 L CB 0.097 42.142 42.059 -0.024 0.000 0.914 91 L HN 0.013 nan 8.230 nan 0.000 0.439 92 L N -1.986 119.209 121.223 -0.047 0.000 2.409 92 L HA 0.257 5.745 4.340 1.913 0.000 0.262 92 L C 1.074 177.918 176.870 -0.044 0.000 0.992 92 L CA -0.349 54.477 54.840 -0.024 0.000 0.817 92 L CB 2.102 44.169 42.059 0.014 0.000 1.350 92 L HN -0.078 nan 8.230 nan 0.000 0.411 93 S N -0.085 115.604 115.700 -0.019 0.000 2.402 93 S HA -0.081 5.537 4.470 1.913 0.000 0.229 93 S C 0.823 175.411 174.600 -0.021 0.000 1.021 93 S CA 1.010 59.200 58.200 -0.016 0.000 0.974 93 S CB -0.210 62.990 63.200 -0.000 0.000 0.800 93 S HN 0.703 nan 8.310 nan 0.000 0.484 94 N N 2.397 121.089 118.700 -0.014 0.000 2.757 94 N HA 0.397 6.285 4.740 1.913 0.000 0.296 94 N C -3.093 172.417 175.510 -0.001 0.000 1.874 94 N CA -2.069 50.981 53.050 0.000 0.000 0.885 94 N CB 0.960 39.465 38.487 0.028 0.000 1.242 94 N HN 0.231 nan 8.380 nan 0.000 0.488 95 P HA 0.163 nan 4.420 nan 0.000 0.275 95 P C -0.854 176.435 177.300 -0.017 0.000 1.228 95 P CA -0.042 62.965 63.100 -0.155 0.000 0.786 95 P CB 1.126 32.336 31.700 -0.817 0.000 0.927 96 Q N 1.347 121.305 119.800 0.262 0.000 2.375 96 Q HA 0.239 5.727 4.340 1.913 0.000 0.271 96 Q C 0.136 176.575 176.000 0.732 0.000 1.074 96 Q CA -0.669 55.419 55.803 0.475 0.000 0.808 96 Q CB 1.960 30.873 28.738 0.291 0.000 1.327 96 Q HN 0.399 nan 8.270 nan 0.000 0.441 97 F N 1.828 122.172 119.950 0.656 0.000 2.098 97 F HA 0.164 4.893 4.527 0.338 0.000 0.294 97 F C 0.410 176.506 175.800 0.493 0.000 1.107 97 F CA 1.060 59.405 58.000 0.574 0.000 1.234 97 F CB 0.531 39.752 39.000 0.369 0.000 1.002 97 F HN 0.462 nan 8.300 nan 0.000 0.472 98 I N 1.073 121.841 120.570 0.330 0.000 2.436 98 I HA 0.308 5.626 4.170 1.913 0.000 0.289 98 I C -1.344 174.885 176.117 0.186 0.000 1.010 98 I CA -0.899 60.503 61.300 0.170 0.000 1.098 98 I CB 2.018 40.030 38.000 0.021 0.000 1.266 98 I HN -0.394 nan 8.210 nan 0.000 0.434 99 V N 4.870 124.879 119.914 0.159 0.000 2.409 99 V HA 0.312 5.579 4.120 1.913 0.000 0.291 99 V C -0.231 175.913 176.094 0.085 0.000 1.020 99 V CA -0.576 61.792 62.300 0.115 0.000 0.848 99 V CB 1.354 33.232 31.823 0.092 0.000 0.990 99 V HN 0.836 nan 8.190 nan 0.000 0.430 100 D N 3.360 123.800 120.400 0.067 0.000 2.772 100 D HA -0.138 5.650 4.640 1.913 0.000 0.233 100 D C 0.714 177.038 176.300 0.039 0.000 1.143 100 D CA 1.857 55.886 54.000 0.048 0.000 0.700 100 D CB -0.973 39.853 40.800 0.043 0.000 1.076 100 D HN 1.592 nan 8.370 nan 0.000 0.430 101 G N -0.935 107.883 108.800 0.031 0.000 2.733 101 G HA2 0.245 5.353 3.960 1.913 0.000 0.686 101 G HA3 0.245 5.353 3.960 1.913 0.000 0.686 101 G C -0.007 174.858 174.900 -0.058 0.000 1.373 101 G CA 0.020 45.116 45.100 -0.007 0.000 0.838 101 G HN 1.094 nan 8.290 nan 0.000 0.588 102 A N 1.205 123.886 122.820 -0.231 0.000 2.415 102 A HA 0.843 6.311 4.320 1.913 0.000 0.309 102 A C 0.890 178.366 177.584 -0.181 0.000 1.356 102 A CA 1.156 52.893 52.037 -0.500 0.000 0.998 102 A CB -0.089 18.113 19.000 -1.330 0.000 1.145 102 A HN 2.363 nan 8.150 nan 0.000 0.545 103 T N -0.890 113.724 114.554 0.099 0.000 2.887 103 T HA 0.490 5.988 4.350 1.913 0.000 0.292 103 T C 0.971 175.755 174.700 0.140 0.000 1.087 103 T CA -0.643 61.501 62.100 0.073 0.000 1.009 103 T CB 1.213 70.103 68.868 0.036 0.000 1.203 103 T HN 0.647 nan 8.240 nan 0.000 0.518 104 R N -0.083 120.452 120.500 0.058 0.000 2.235 104 R HA -0.002 5.486 4.340 1.913 0.000 0.213 104 R C 1.696 178.002 176.300 0.009 0.000 1.059 104 R CA 1.464 57.584 56.100 0.033 0.000 0.997 104 R CB -1.320 28.974 30.300 -0.011 0.000 0.884 104 R HN 0.785 nan 8.270 nan 0.000 0.462 105 T N -1.354 113.210 114.554 0.017 0.000 3.098 105 T HA -0.036 5.462 4.350 1.913 0.000 0.266 105 T C 0.696 175.383 174.700 -0.022 0.000 1.145 105 T CA 0.876 62.977 62.100 0.002 0.000 1.092 105 T CB -0.071 68.804 68.868 0.013 0.000 0.908 105 T HN 0.171 nan 8.240 nan 0.000 0.526 106 D N 0.957 121.351 120.400 -0.009 0.000 2.340 106 D HA 0.134 5.921 4.640 1.913 0.000 0.220 106 D C 0.196 176.330 176.300 -0.277 0.000 1.039 106 D CA 0.121 54.059 54.000 -0.103 0.000 0.866 106 D CB 0.176 41.000 40.800 0.040 0.000 0.913 106 D HN 0.419 nan 8.370 nan 0.000 0.523 107 I N 1.879 122.323 120.570 -0.209 0.000 2.377 107 I HA 0.149 5.467 4.170 1.913 0.000 0.282 107 I C -0.451 175.537 176.117 -0.215 0.000 1.091 107 I CA -0.670 60.478 61.300 -0.253 0.000 1.207 107 I CB 0.150 38.045 38.000 -0.175 0.000 1.429 107 I HN -0.154 nan 8.210 nan 0.000 0.491 108 C N 5.076 124.173 119.300 -0.338 0.000 2.291 108 C HA 0.343 5.951 4.460 1.913 0.000 0.322 108 C C 0.775 175.496 174.990 -0.449 0.000 1.205 108 C CA -0.877 57.929 59.018 -0.354 0.000 1.495 108 C CB 0.678 28.160 27.740 -0.429 0.000 2.127 108 C HN 0.695 nan 8.230 nan 0.000 0.452 109 Q N 2.007 121.728 119.800 -0.131 0.000 2.349 109 Q HA 0.396 5.884 4.340 1.913 0.000 0.287 109 Q C 0.690 176.679 176.000 -0.019 0.000 1.044 109 Q CA 0.722 56.509 55.803 -0.027 0.000 0.918 109 Q CB 0.711 29.571 28.738 0.202 0.000 1.242 109 Q HN 0.907 nan 8.270 nan 0.000 0.405 110 G N 1.358 110.195 108.800 0.062 0.000 2.940 110 G HA2 0.513 5.621 3.960 1.913 0.000 0.164 110 G HA3 0.513 5.621 3.960 1.913 0.000 0.164 110 G C -0.847 174.117 174.900 0.107 0.000 1.326 110 G CA -0.207 44.970 45.100 0.128 0.000 1.020 110 G HN 0.780 nan 8.290 nan 0.000 0.586 111 A N -0.361 122.545 122.820 0.143 0.000 3.135 111 A HA 0.588 6.055 4.320 1.913 0.000 0.253 111 A C -0.513 177.210 177.584 0.232 0.000 1.638 111 A CA 0.054 52.163 52.037 0.119 0.000 1.295 111 A CB -0.861 18.157 19.000 0.031 0.000 1.106 111 A HN 0.639 nan 8.150 nan 0.000 0.648 112 L N -0.576 120.745 121.223 0.162 0.000 2.505 112 L HA 0.672 6.159 4.340 1.913 0.000 0.259 112 L C 0.425 177.344 176.870 0.082 0.000 0.952 112 L CA -0.030 54.849 54.840 0.065 0.000 0.840 112 L CB 1.920 43.896 42.059 -0.138 0.000 1.358 112 L HN 0.207 nan 8.230 nan 0.000 0.409 113 G N 1.573 110.431 108.800 0.097 0.000 3.455 113 G HA2 0.199 5.307 3.960 1.913 0.000 0.250 113 G HA3 0.199 5.307 3.960 1.913 0.000 0.250 113 G C -0.078 174.928 174.900 0.177 0.000 1.071 113 G CA 0.303 45.497 45.100 0.156 0.000 1.812 113 G HN 0.713 nan 8.290 nan 0.000 0.643 114 D N -0.361 120.066 120.400 0.046 0.000 2.738 114 D HA -0.044 5.743 4.640 1.913 0.000 0.246 114 D C 1.944 178.040 176.300 -0.339 0.000 1.270 114 D CA -0.270 53.604 54.000 -0.210 0.000 0.833 114 D CB -0.906 39.695 40.800 -0.331 0.000 1.040 114 D HN 0.249 nan 8.370 nan 0.000 0.487 115 C N -0.347 118.927 119.300 -0.044 0.000 2.401 115 C HA -0.130 5.477 4.460 1.913 0.000 0.276 115 C C 2.586 177.461 174.990 -0.191 0.000 1.233 115 C CA 0.765 59.726 59.018 -0.095 0.000 1.753 115 C CB -1.684 26.016 27.740 -0.066 0.000 2.029 115 C HN 0.655 nan 8.230 nan 0.000 0.478 116 W N 1.795 122.996 121.300 -0.166 0.000 2.358 116 W HA -0.047 5.767 4.660 1.923 0.000 0.303 116 W C 2.100 178.475 176.519 -0.241 0.000 1.208 116 W CA 0.938 58.154 57.345 -0.215 0.000 1.274 116 W CB -1.575 27.771 29.460 -0.191 0.000 1.138 116 W HN 0.378 nan 8.180 nan 0.000 0.515 117 L N 1.793 122.373 121.223 -1.071 0.000 2.027 117 L HA -0.066 5.422 4.340 1.913 0.000 0.206 117 L C 2.566 179.139 176.870 -0.496 0.000 1.074 117 L CA 1.873 56.069 54.840 -1.073 0.000 0.745 117 L CB -1.041 40.085 42.059 -1.556 0.000 0.898 117 L HN -0.061 nan 8.230 nan 0.000 0.433 118 L N -0.565 120.412 121.223 -0.410 0.000 2.156 118 L HA -0.077 5.411 4.340 1.913 0.000 0.208 118 L C 2.699 179.477 176.870 -0.155 0.000 1.095 118 L CA 0.899 55.592 54.840 -0.245 0.000 0.770 118 L CB -1.065 40.867 42.059 -0.211 0.000 0.914 118 L HN 0.372 nan 8.230 nan 0.000 0.439 119 A N 0.551 123.275 122.820 -0.161 0.000 1.908 119 A HA -0.203 5.265 4.320 1.913 0.000 0.218 119 A C 2.575 180.184 177.584 0.041 0.000 1.181 119 A CA 1.881 53.866 52.037 -0.086 0.000 0.627 119 A CB -0.645 18.285 19.000 -0.117 0.000 0.818 119 A HN 0.396 nan 8.150 nan 0.000 0.445 120 A N -0.043 122.799 122.820 0.037 0.000 1.902 120 A HA -0.086 5.382 4.320 1.913 0.000 0.217 120 A C 2.127 179.893 177.584 0.303 0.000 1.181 120 A CA 1.555 53.780 52.037 0.314 0.000 0.623 120 A CB -0.612 18.517 19.000 0.217 0.000 0.818 120 A HN 0.516 nan 8.150 nan 0.000 0.443 121 I N -0.284 120.367 120.570 0.136 0.000 2.252 121 I HA -0.259 5.059 4.170 1.913 0.000 0.245 121 I C 2.980 179.099 176.117 0.002 0.000 1.102 121 I CA 0.996 62.276 61.300 -0.034 0.000 1.385 121 I CB -0.458 37.480 38.000 -0.104 0.000 1.064 121 I HN 0.355 nan 8.210 nan 0.000 0.414 122 A N 0.375 123.197 122.820 0.004 0.000 1.908 122 A HA -0.216 5.252 4.320 1.913 0.000 0.218 122 A C 2.509 180.100 177.584 0.012 0.000 1.181 122 A CA 2.335 54.375 52.037 0.005 0.000 0.627 122 A CB -0.778 18.206 19.000 -0.027 0.000 0.818 122 A HN 0.390 nan 8.150 nan 0.000 0.445 123 S N -0.552 115.182 115.700 0.056 0.000 2.368 123 S HA -0.156 5.462 4.470 1.913 0.000 0.225 123 S C 1.850 176.440 174.600 -0.017 0.000 1.030 123 S CA 1.387 59.610 58.200 0.038 0.000 0.999 123 S CB -0.504 62.780 63.200 0.140 0.000 0.844 123 S HN 0.506 nan 8.310 nan 0.000 0.459 124 L N 2.288 123.511 121.223 -0.001 0.000 2.051 124 L HA -0.188 5.300 4.340 1.913 0.000 0.214 124 L C 2.538 179.336 176.870 -0.120 0.000 1.076 124 L CA 2.421 57.212 54.840 -0.080 0.000 0.758 124 L CB -1.461 40.479 42.059 -0.198 0.000 0.890 124 L HN 0.539 nan 8.230 nan 0.000 0.433 125 T N -3.535 110.962 114.554 -0.096 0.000 2.929 125 T HA -0.159 5.339 4.350 1.913 0.000 0.271 125 T C 1.871 176.508 174.700 -0.104 0.000 1.085 125 T CA 1.362 63.389 62.100 -0.122 0.000 1.125 125 T CB -0.702 68.133 68.868 -0.056 0.000 0.874 125 T HN 0.431 nan 8.240 nan 0.000 0.494 126 L N 0.672 121.844 121.223 -0.084 0.000 2.376 126 L HA 0.198 5.686 4.340 1.913 0.000 0.219 126 L C 1.245 178.066 176.870 -0.081 0.000 1.133 126 L CA 0.333 55.126 54.840 -0.079 0.000 0.816 126 L CB -0.337 41.673 42.059 -0.081 0.000 0.933 126 L HN 0.249 nan 8.230 nan 0.000 0.449 127 N N 0.595 119.241 118.700 -0.091 0.000 2.621 127 N HA 0.015 5.903 4.740 1.913 0.000 0.237 127 N C 0.990 176.447 175.510 -0.088 0.000 0.997 127 N CA -0.161 52.840 53.050 -0.081 0.000 0.918 127 N CB 1.004 39.443 38.487 -0.080 0.000 1.122 127 N HN 0.293 nan 8.380 nan 0.000 0.510 128 E N 1.174 121.334 120.200 -0.066 0.000 2.097 128 E HA -0.213 5.285 4.350 1.913 0.000 0.196 128 E C 0.546 177.136 176.600 -0.018 0.000 1.000 128 E CA 1.636 58.013 56.400 -0.039 0.000 0.804 128 E CB -0.210 29.494 29.700 0.007 0.000 0.740 128 E HN 0.369 nan 8.360 nan 0.000 0.454 129 T N 1.076 115.613 114.554 -0.029 0.000 2.737 129 T HA -0.082 5.416 4.350 1.913 0.000 0.265 129 T C 1.779 176.450 174.700 -0.048 0.000 1.038 129 T CA 1.419 63.501 62.100 -0.030 0.000 1.144 129 T CB -0.071 68.773 68.868 -0.040 0.000 0.866 129 T HN 0.144 nan 8.240 nan 0.000 0.434 130 I N 1.142 121.677 120.570 -0.059 0.000 2.439 130 I HA 0.052 5.370 4.170 1.913 0.000 0.251 130 I C 2.165 178.227 176.117 -0.092 0.000 1.139 130 I CA 0.254 61.522 61.300 -0.053 0.000 1.438 130 I CB -1.625 36.368 38.000 -0.012 0.000 1.085 130 I HN 0.174 nan 8.210 nan 0.000 0.427 131 L N 0.734 121.861 121.223 -0.161 0.000 2.042 131 L HA -0.200 5.288 4.340 1.913 0.000 0.210 131 L C 2.399 179.064 176.870 -0.342 0.000 1.076 131 L CA 2.101 56.756 54.840 -0.309 0.000 0.749 131 L CB -0.854 40.939 42.059 -0.442 0.000 0.893 131 L HN 0.286 nan 8.230 nan 0.000 0.432 132 H N -1.028 117.978 119.070 -0.105 0.000 2.539 132 H HA 0.084 5.779 4.556 1.897 0.000 0.267 132 H C 2.077 177.363 175.328 -0.070 0.000 0.982 132 H CA 0.665 56.665 56.048 -0.081 0.000 1.146 132 H CB 0.194 29.914 29.762 -0.070 0.000 1.382 132 H HN 0.435 nan 8.280 nan 0.000 0.577 133 R N 0.412 120.898 120.500 -0.024 0.000 2.062 133 R HA -0.045 5.443 4.340 1.913 0.000 0.226 133 R C 1.770 178.053 176.300 -0.028 0.000 1.125 133 R CA 0.914 56.960 56.100 -0.091 0.000 0.966 133 R CB -0.163 29.998 30.300 -0.232 0.000 0.861 133 R HN -0.044 nan 8.270 nan 0.000 0.433 134 V N 0.512 120.442 119.914 0.027 0.000 2.427 134 V HA -0.061 5.207 4.120 1.913 0.000 0.248 134 V C 0.688 176.911 176.094 0.215 0.000 1.051 134 V CA 1.080 63.477 62.300 0.161 0.000 1.048 134 V CB 0.373 32.260 31.823 0.107 0.000 0.666 134 V HN 0.111 nan 8.190 nan 0.000 0.456 135 V N 2.305 122.288 119.914 0.116 0.000 2.250 135 V HA 0.329 5.597 4.120 1.913 0.000 0.268 135 V C -2.492 173.672 176.094 0.118 0.000 1.043 135 V CA -1.826 60.591 62.300 0.195 0.000 0.814 135 V CB 0.688 32.574 31.823 0.105 0.000 1.072 135 V HN 0.319 nan 8.190 nan 0.000 0.451 136 P HA 0.021 nan 4.420 nan 0.000 0.267 136 P C -0.464 176.871 177.300 0.059 0.000 1.200 136 P CA 0.064 63.125 63.100 -0.065 0.000 0.772 136 P CB 0.304 31.792 31.700 -0.353 0.000 0.855 137 Y N 1.703 121.998 120.300 -0.009 0.000 2.426 137 Y HA 0.367 6.071 4.550 1.923 0.000 0.344 137 Y C 1.448 177.340 175.900 -0.014 0.000 1.256 137 Y CA 0.834 58.918 58.100 -0.027 0.000 1.451 137 Y CB 0.007 38.404 38.460 -0.104 0.000 1.342 137 Y HN 0.778 nan 8.280 nan 0.000 0.600 138 G N 2.139 110.489 108.800 -0.751 0.000 2.176 138 G HA2 -0.224 4.884 3.960 1.913 0.000 0.232 138 G HA3 -0.224 4.884 3.960 1.913 0.000 0.232 138 G C -0.316 174.364 174.900 -0.367 0.000 0.986 138 G CA 0.072 44.666 45.100 -0.843 0.000 0.643 138 G HN 0.761 nan 8.290 nan 0.000 0.522 139 Q N 0.588 120.206 119.800 -0.304 0.000 2.257 139 Q HA 0.627 6.115 4.340 1.913 0.000 0.255 139 Q C 0.134 175.981 176.000 -0.255 0.000 0.920 139 Q CA 0.297 55.864 55.803 -0.392 0.000 0.927 139 Q CB 1.882 30.144 28.738 -0.794 0.000 1.229 139 Q HN 0.783 nan 8.270 nan 0.000 0.433 140 S N 0.807 116.431 115.700 -0.126 0.000 2.588 140 S HA 0.445 6.063 4.470 1.913 0.000 0.269 140 S C -0.740 173.868 174.600 0.013 0.000 1.157 140 S CA -0.763 57.471 58.200 0.056 0.000 0.824 140 S CB 0.414 63.667 63.200 0.088 0.000 1.126 140 S HN 0.515 nan 8.310 nan 0.000 0.464 141 F N 1.134 121.215 119.950 0.220 0.000 2.765 141 F HA 0.310 5.879 4.527 1.737 0.000 0.302 141 F C 1.693 177.421 175.800 -0.121 0.000 1.111 141 F CA -0.026 57.916 58.000 -0.096 0.000 1.359 141 F CB 0.113 39.005 39.000 -0.180 0.000 1.097 141 F HN 0.494 nan 8.300 nan 0.000 0.577 142 Q N -0.344 119.550 119.800 0.157 0.000 3.074 142 Q HA 0.120 5.608 4.340 1.913 0.000 0.231 142 Q C 0.251 176.323 176.000 0.121 0.000 1.167 142 Q CA -0.406 55.471 55.803 0.123 0.000 0.313 142 Q CB -0.489 28.315 28.738 0.110 0.000 5.795 142 Q HN -0.109 nan 8.270 nan 0.000 0.323 143 E N 0.353 120.601 120.200 0.081 0.000 2.585 143 E HA 0.212 5.710 4.350 1.913 0.000 0.252 143 E C 0.377 176.995 176.600 0.031 0.000 0.981 143 E CA 1.427 57.858 56.400 0.052 0.000 0.943 143 E CB -0.279 29.439 29.700 0.031 0.000 0.923 143 E HN 0.603 nan 8.360 nan 0.000 0.486 144 G N 3.745 112.555 108.800 0.018 0.000 2.179 144 G HA2 -0.351 4.756 3.960 1.913 0.000 0.260 144 G HA3 -0.351 4.756 3.960 1.913 0.000 0.260 144 G C -0.057 174.806 174.900 -0.063 0.000 0.977 144 G CA 0.224 45.297 45.100 -0.045 0.000 0.641 144 G HN 0.631 nan 8.290 nan 0.000 0.533 145 Y N 0.807 121.041 120.300 -0.110 0.000 2.544 145 Y HA 0.412 6.098 4.550 1.893 0.000 0.330 145 Y C 0.733 176.566 175.900 -0.112 0.000 1.136 145 Y CA 0.381 58.395 58.100 -0.142 0.000 1.417 145 Y CB 0.928 39.373 38.460 -0.024 0.000 1.229 145 Y HN 0.657 nan 8.280 nan 0.000 0.532 146 A N 4.412 126.748 122.820 -0.807 0.000 2.573 146 A HA 0.475 5.943 4.320 1.913 0.000 0.269 146 A C 1.016 178.211 177.584 -0.649 0.000 0.901 146 A CA 0.063 51.720 52.037 -0.634 0.000 1.066 146 A CB -0.774 18.020 19.000 -0.344 0.000 1.221 146 A HN 1.771 nan 8.150 nan 0.000 0.483 147 G N -0.182 107.956 108.800 -1.103 0.000 2.143 147 G HA2 -0.210 4.897 3.960 1.913 0.000 0.248 147 G HA3 -0.210 4.897 3.960 1.913 0.000 0.248 147 G C 0.045 174.956 174.900 0.018 0.000 0.991 147 G CA 0.610 45.504 45.100 -0.343 0.000 0.689 147 G HN 1.257 nan 8.290 nan 0.000 0.522 148 I N -0.788 119.625 120.570 -0.262 0.000 2.619 148 I HA 0.820 6.138 4.170 1.913 0.000 0.292 148 I C -0.823 175.098 176.117 -0.328 0.000 1.100 148 I CA -1.508 59.758 61.300 -0.056 0.000 1.043 148 I CB 1.249 39.062 38.000 -0.311 0.000 1.239 148 I HN -0.077 nan 8.210 nan 0.000 0.420 149 F N 4.477 124.565 119.950 0.230 0.000 2.640 149 F HA 0.609 6.453 4.527 2.195 0.000 0.324 149 F C -0.516 175.285 175.800 0.002 0.000 1.077 149 F CA -0.487 57.550 58.000 0.062 0.000 0.965 149 F CB 1.788 40.829 39.000 0.067 0.000 1.351 149 F HN 0.540 nan 8.300 nan 0.000 0.487 150 H N -1.396 117.397 119.070 -0.462 0.000 2.961 150 H HA 0.789 6.492 4.556 1.911 0.000 0.371 150 H C -2.147 172.748 175.328 -0.722 0.000 1.190 150 H CA -1.084 54.705 56.048 -0.431 0.000 1.138 150 H CB 2.083 31.498 29.762 -0.579 0.000 1.816 150 H HN 0.398 nan 8.280 nan 0.000 0.551 151 F N 0.156 120.123 119.950 0.028 0.000 2.626 151 F HA 0.381 6.014 4.527 1.842 0.000 0.311 151 F C -0.676 175.192 175.800 0.114 0.000 1.088 151 F CA -0.876 57.144 58.000 0.033 0.000 0.949 151 F CB 2.755 41.859 39.000 0.173 0.000 1.322 151 F HN 0.557 nan 8.300 nan 0.000 0.461 152 Q N 2.601 122.600 119.800 0.332 0.000 2.337 152 Q HA 0.789 6.277 4.340 1.913 0.000 0.266 152 Q C -1.421 174.906 176.000 0.544 0.000 1.023 152 Q CA -0.820 55.211 55.803 0.379 0.000 0.829 152 Q CB 3.133 32.041 28.738 0.284 0.000 1.306 152 Q HN 0.551 nan 8.270 nan 0.000 0.449 153 L N 0.647 122.190 121.223 0.534 0.000 2.393 153 L HA 0.481 5.969 4.340 1.913 0.000 0.260 153 L C -0.963 176.041 176.870 0.223 0.000 1.002 153 L CA -0.957 54.153 54.840 0.450 0.000 0.818 153 L CB 2.347 44.509 42.059 0.172 0.000 1.369 153 L HN 0.635 nan 8.230 nan 0.000 0.412 154 W N 3.816 124.897 121.300 -0.366 0.000 2.437 154 W HA 0.304 6.109 4.660 1.909 0.000 0.312 154 W C -1.284 174.966 176.519 -0.448 0.000 1.242 154 W CA 0.072 56.953 57.345 -0.773 0.000 1.340 154 W CB 1.104 29.976 29.460 -0.980 0.000 1.327 154 W HN 0.531 nan 8.180 nan 0.000 0.476 155 Q N 5.377 124.628 119.800 -0.916 0.000 2.353 155 Q HA 0.176 5.664 4.340 1.913 0.000 0.275 155 Q C -0.210 175.295 176.000 -0.824 0.000 1.029 155 Q CA -0.776 54.470 55.803 -0.929 0.000 0.848 155 Q CB 1.726 29.860 28.738 -1.005 0.000 1.390 155 Q HN 0.560 nan 8.270 nan 0.000 0.401 156 F N 0.296 119.974 119.950 -0.454 0.000 3.034 156 F HA -0.243 5.431 4.527 1.913 0.000 0.286 156 F C 1.077 176.627 175.800 -0.416 0.000 0.804 156 F CA 1.400 59.202 58.000 -0.330 0.000 1.161 156 F CB -2.078 36.791 39.000 -0.218 0.000 1.317 156 F HN 0.905 nan 8.300 nan 0.000 0.453 157 G N -0.686 107.754 108.800 -0.599 0.000 2.160 157 G HA2 -0.178 4.929 3.960 1.913 0.000 0.244 157 G HA3 -0.178 4.929 3.960 1.913 0.000 0.244 157 G C -0.088 174.290 174.900 -0.870 0.000 1.022 157 G CA 0.335 45.015 45.100 -0.700 0.000 0.741 157 G HN 0.535 nan 8.290 nan 0.000 0.508 158 E N -1.737 117.804 120.200 -1.098 0.000 2.413 158 E HA 0.393 5.891 4.350 1.913 0.000 0.277 158 E C -0.910 175.391 176.600 -0.497 0.000 0.958 158 E CA -1.025 55.046 56.400 -0.549 0.000 0.779 158 E CB 1.015 30.634 29.700 -0.135 0.000 1.278 158 E HN 0.216 nan 8.360 nan 0.000 0.456 159 W N 1.357 122.718 121.300 0.102 0.000 2.345 159 W HA 0.353 6.159 4.660 1.910 0.000 0.308 159 W C 0.095 176.689 176.519 0.126 0.000 1.273 159 W CA -0.280 57.186 57.345 0.202 0.000 1.243 159 W CB 0.842 30.463 29.460 0.268 0.000 1.260 159 W HN 0.047 nan 8.180 nan 0.000 0.509 160 V N 4.627 124.756 119.914 0.357 0.000 2.604 160 V HA 0.259 5.527 4.120 1.913 0.000 0.305 160 V C -0.946 175.323 176.094 0.292 0.000 1.043 160 V CA -0.788 61.672 62.300 0.267 0.000 0.888 160 V CB 1.926 33.858 31.823 0.180 0.000 0.995 160 V HN 0.433 nan 8.190 nan 0.000 0.429 161 D N 4.079 124.648 120.400 0.281 0.000 2.280 161 D HA 0.507 6.295 4.640 1.913 0.000 0.243 161 D C -0.809 175.675 176.300 0.306 0.000 1.129 161 D CA -0.061 54.110 54.000 0.286 0.000 0.848 161 D CB 1.436 42.398 40.800 0.270 0.000 1.107 161 D HN 0.368 nan 8.370 nan 0.000 0.471 162 V N 5.254 125.354 119.914 0.310 0.000 2.384 162 V HA 0.332 5.600 4.120 1.913 0.000 0.287 162 V C 0.255 176.575 176.094 0.376 0.000 1.020 162 V CA -0.900 61.605 62.300 0.342 0.000 0.850 162 V CB 1.255 33.213 31.823 0.225 0.000 0.987 162 V HN 0.507 nan 8.190 nan 0.000 0.436 163 V N 4.453 124.591 119.914 0.373 0.000 2.863 163 V HA 0.935 6.203 4.120 1.913 0.000 0.307 163 V C -0.156 176.224 176.094 0.477 0.000 1.061 163 V CA -0.494 62.034 62.300 0.380 0.000 1.024 163 V CB 1.712 33.687 31.823 0.253 0.000 1.049 163 V HN 0.895 nan 8.190 nan 0.000 0.471 164 V N 0.546 120.792 119.914 0.554 0.000 2.971 164 V HA 0.697 5.965 4.120 1.913 0.000 0.309 164 V C -0.610 175.904 176.094 0.701 0.000 1.130 164 V CA -0.597 62.074 62.300 0.618 0.000 0.964 164 V CB 1.454 33.642 31.823 0.609 0.000 1.029 164 V HN 1.189 nan 8.190 nan 0.000 0.427 165 D N 1.394 122.193 120.400 0.664 0.000 2.360 165 D HA 0.208 5.996 4.640 1.913 0.000 0.242 165 D C 0.482 177.130 176.300 0.580 0.000 1.184 165 D CA 0.163 54.514 54.000 0.585 0.000 0.930 165 D CB 0.820 41.766 40.800 0.245 0.000 1.161 165 D HN 0.783 nan 8.370 nan 0.000 0.447 166 D N 0.352 121.105 120.400 0.589 0.000 2.325 166 D HA 0.004 5.791 4.640 1.913 0.000 0.225 166 D C 0.282 176.864 176.300 0.470 0.000 1.096 166 D CA -0.393 53.968 54.000 0.603 0.000 0.844 166 D CB -0.594 40.685 40.800 0.799 0.000 0.925 166 D HN 0.335 nan 8.370 nan 0.000 0.513 167 L N 0.692 122.177 121.223 0.437 0.000 2.477 167 L HA 0.177 5.665 4.340 1.913 0.000 0.272 167 L C 0.207 177.477 176.870 0.667 0.000 1.157 167 L CA 0.162 55.284 54.840 0.469 0.000 0.889 167 L CB 0.450 42.739 42.059 0.383 0.000 1.158 167 L HN -0.051 nan 8.230 nan 0.000 0.473 168 L N 5.647 127.141 121.223 0.452 0.000 2.354 168 L HA 0.536 6.024 4.340 1.913 0.000 0.269 168 L C -2.347 174.409 176.870 -0.190 0.000 1.005 168 L CA -2.043 52.937 54.840 0.233 0.000 0.819 168 L CB 2.382 44.564 42.059 0.206 0.000 1.311 168 L HN 0.324 nan 8.230 nan 0.000 0.423 169 P HA 0.159 nan 4.420 nan 0.000 0.276 169 P C -0.953 176.017 177.300 -0.551 0.000 1.243 169 P CA -0.196 62.370 63.100 -0.890 0.000 0.768 169 P CB 0.873 31.911 31.700 -1.103 0.000 0.856 170 T N 0.323 114.619 114.554 -0.431 0.000 2.906 170 T HA 0.678 6.176 4.350 1.913 0.000 0.295 170 T C -1.109 173.432 174.700 -0.265 0.000 1.061 170 T CA -0.977 60.952 62.100 -0.285 0.000 1.000 170 T CB 1.947 70.724 68.868 -0.152 0.000 1.103 170 T HN 0.266 nan 8.240 nan 0.000 0.486 171 K N 0.938 121.204 120.400 -0.224 0.000 2.482 171 K HA 0.394 5.862 4.320 1.913 0.000 0.251 171 K C -0.888 175.632 176.600 -0.133 0.000 0.936 171 K CA -0.525 55.657 56.287 -0.175 0.000 0.791 171 K CB 1.039 33.422 32.500 -0.195 0.000 1.213 171 K HN 0.745 nan 8.250 nan 0.000 0.428 172 D N 3.128 123.469 120.400 -0.098 0.000 2.811 172 D HA -0.204 5.583 4.640 1.913 0.000 0.231 172 D C 0.589 176.843 176.300 -0.075 0.000 1.157 172 D CA 1.919 55.872 54.000 -0.078 0.000 0.716 172 D CB -1.125 39.628 40.800 -0.079 0.000 1.077 172 D HN 1.104 nan 8.370 nan 0.000 0.428 173 G N -1.109 107.647 108.800 -0.074 0.000 2.143 173 G HA2 -0.325 4.783 3.960 1.913 0.000 0.249 173 G HA3 -0.325 4.783 3.960 1.913 0.000 0.249 173 G C 0.175 175.035 174.900 -0.066 0.000 0.981 173 G CA 0.630 45.695 45.100 -0.058 0.000 0.665 173 G HN 0.369 nan 8.290 nan 0.000 0.528 174 K N -0.114 120.223 120.400 -0.105 0.000 2.371 174 K HA 0.561 6.029 4.320 1.913 0.000 0.251 174 K C 0.609 177.110 176.600 -0.165 0.000 0.934 174 K CA -0.956 55.252 56.287 -0.132 0.000 0.798 174 K CB 2.011 34.405 32.500 -0.176 0.000 1.204 174 K HN 0.163 nan 8.250 nan 0.000 0.427 175 L N 2.000 123.137 121.223 -0.144 0.000 2.525 175 L HA -0.037 5.451 4.340 1.913 0.000 0.278 175 L C 1.805 178.514 176.870 -0.268 0.000 1.218 175 L CA 0.021 54.767 54.840 -0.157 0.000 0.878 175 L CB 0.449 42.491 42.059 -0.029 0.000 1.127 175 L HN 0.442 nan 8.230 nan 0.000 0.492 176 V N 4.330 123.973 119.914 -0.451 0.000 2.649 176 V HA -0.112 5.156 4.120 1.913 0.000 0.248 176 V C 1.052 176.849 176.094 -0.496 0.000 1.054 176 V CA 1.311 63.243 62.300 -0.612 0.000 1.073 176 V CB -0.060 31.224 31.823 -0.899 0.000 0.699 176 V HN 0.527 nan 8.190 nan 0.000 0.463 177 F N -0.976 118.890 119.950 -0.139 0.000 2.725 177 F HA 0.436 6.106 4.527 1.906 0.000 0.215 177 F C 0.666 176.472 175.800 0.010 0.000 1.181 177 F CA -0.527 57.415 58.000 -0.096 0.000 0.982 177 F CB -0.683 38.200 39.000 -0.196 0.000 2.121 177 F HN -0.314 nan 8.300 nan 0.000 0.589 178 V N 1.899 121.923 119.914 0.184 0.000 2.872 178 V HA 0.183 5.451 4.120 1.913 0.000 0.307 178 V C -0.303 175.773 176.094 -0.030 0.000 1.072 178 V CA 0.090 62.372 62.300 -0.031 0.000 1.148 178 V CB 0.032 31.778 31.823 -0.128 0.000 0.954 178 V HN 0.733 nan 8.190 nan 0.000 0.490 179 H N 2.793 121.781 119.070 -0.137 0.000 3.008 179 H HA 0.524 6.224 4.556 1.907 0.000 0.354 179 H C -0.638 174.548 175.328 -0.236 0.000 1.252 179 H CA -0.640 55.290 56.048 -0.196 0.000 1.117 179 H CB 1.480 31.145 29.762 -0.163 0.000 1.857 179 H HN 0.572 nan 8.280 nan 0.000 0.547 180 S N -0.730 114.847 115.700 -0.206 0.000 2.646 180 S HA 0.484 6.102 4.470 1.913 0.000 0.276 180 S C 1.331 175.885 174.600 -0.076 0.000 1.222 180 S CA 0.048 58.121 58.200 -0.212 0.000 1.014 180 S CB 0.917 63.968 63.200 -0.247 0.000 0.991 180 S HN 0.798 nan 8.310 nan 0.000 0.533 181 A N 2.525 125.310 122.820 -0.058 0.000 2.070 181 A HA 0.035 5.503 4.320 1.913 0.000 0.220 181 A C 1.120 178.690 177.584 -0.023 0.000 1.159 181 A CA 0.979 53.009 52.037 -0.011 0.000 0.656 181 A CB -0.331 18.668 19.000 -0.002 0.000 0.800 181 A HN 0.771 nan 8.150 nan 0.000 0.453 182 Q N 0.117 119.888 119.800 -0.048 0.000 2.344 182 Q HA 0.247 5.735 4.340 1.913 0.000 0.253 182 Q C 1.159 177.080 176.000 -0.132 0.000 1.050 182 Q CA 0.427 56.193 55.803 -0.063 0.000 0.912 182 Q CB 1.085 29.797 28.738 -0.043 0.000 1.258 182 Q HN 0.399 nan 8.270 nan 0.000 0.443 183 G N 3.127 111.859 108.800 -0.113 0.000 2.559 183 G HA2 -0.248 4.860 3.960 1.913 0.000 0.216 183 G HA3 -0.248 4.860 3.960 1.913 0.000 0.216 183 G C 0.842 175.604 174.900 -0.230 0.000 1.126 183 G CA 0.647 45.654 45.100 -0.154 0.000 0.778 183 G HN 0.761 nan 8.290 nan 0.000 0.543 184 N N -1.192 117.393 118.700 -0.191 0.000 2.230 184 N HA 0.144 6.032 4.740 1.913 0.000 0.202 184 N C 0.327 175.680 175.510 -0.260 0.000 1.119 184 N CA -0.283 52.691 53.050 -0.128 0.000 0.851 184 N CB 0.391 38.890 38.487 0.020 0.000 0.990 184 N HN 0.266 nan 8.380 nan 0.000 0.497 185 E N -0.043 119.866 120.200 -0.485 0.000 2.175 185 E HA 0.190 5.688 4.350 1.913 0.000 0.278 185 E C -0.899 175.287 176.600 -0.690 0.000 0.969 185 E CA -0.694 55.504 56.400 -0.337 0.000 0.796 185 E CB 0.720 30.352 29.700 -0.112 0.000 1.104 185 E HN 0.245 nan 8.360 nan 0.000 0.395 186 F N 3.060 123.052 119.950 0.069 0.000 2.767 186 F HA 0.097 5.694 4.527 1.784 0.000 0.323 186 F C 1.481 177.263 175.800 -0.030 0.000 1.091 186 F CA -0.730 57.308 58.000 0.063 0.000 1.192 186 F CB 0.091 39.236 39.000 0.241 0.000 1.056 186 F HN 0.647 nan 8.300 nan 0.000 0.571 187 W N 1.094 122.278 121.300 -0.194 0.000 2.342 187 W HA -0.183 5.527 4.660 1.750 0.000 0.297 187 W C 1.797 178.233 176.519 -0.139 0.000 1.213 187 W CA 1.575 58.622 57.345 -0.498 0.000 1.251 187 W CB -1.507 27.303 29.460 -1.082 0.000 1.136 187 W HN 0.156 nan 8.180 nan 0.000 0.526 188 S N 1.528 116.458 115.700 -1.282 0.000 2.395 188 S HA 0.087 5.705 4.470 1.913 0.000 0.225 188 S C 2.241 176.539 174.600 -0.504 0.000 1.027 188 S CA 1.176 58.614 58.200 -1.269 0.000 0.965 188 S CB -0.933 61.293 63.200 -1.623 0.000 0.812 188 S HN 0.302 nan 8.310 nan 0.000 0.482 189 A N 2.224 124.879 122.820 -0.275 0.000 1.908 189 A HA 0.083 5.551 4.320 1.913 0.000 0.218 189 A C 2.296 179.949 177.584 0.115 0.000 1.181 189 A CA 1.494 53.533 52.037 0.003 0.000 0.627 189 A CB -0.898 18.194 19.000 0.153 0.000 0.818 189 A HN 0.533 nan 8.150 nan 0.000 0.445 190 L N -1.210 120.101 121.223 0.147 0.000 2.056 190 L HA -0.131 5.356 4.340 1.913 0.000 0.207 190 L C 2.529 179.331 176.870 -0.112 0.000 1.078 190 L CA 0.963 55.964 54.840 0.268 0.000 0.749 190 L CB -0.489 41.885 42.059 0.525 0.000 0.901 190 L HN 0.466 nan 8.230 nan 0.000 0.433 191 L N 0.316 121.196 121.223 -0.572 0.000 2.017 191 L HA -0.239 5.249 4.340 1.913 0.000 0.208 191 L C 2.481 179.156 176.870 -0.325 0.000 1.073 191 L CA 1.924 56.194 54.840 -0.951 0.000 0.745 191 L CB -0.705 40.978 42.059 -0.626 0.000 0.894 191 L HN 0.316 nan 8.230 nan 0.000 0.432 192 E N -0.468 119.628 120.200 -0.173 0.000 2.118 192 E HA -0.316 5.181 4.350 1.913 0.000 0.195 192 E C 2.264 178.865 176.600 0.002 0.000 0.992 192 E CA 1.545 57.913 56.400 -0.054 0.000 0.804 192 E CB -0.174 29.522 29.700 -0.008 0.000 0.741 192 E HN 0.552 nan 8.360 nan 0.000 0.458 193 K N -0.101 120.356 120.400 0.096 0.000 2.097 193 K HA -0.121 5.346 4.320 1.913 0.000 0.205 193 K C 2.017 178.611 176.600 -0.011 0.000 1.050 193 K CA 1.042 57.403 56.287 0.124 0.000 0.938 193 K CB -0.133 32.633 32.500 0.443 0.000 0.718 193 K HN 0.172 nan 8.250 nan 0.000 0.442 194 A N 0.067 122.900 122.820 0.022 0.000 1.930 194 A HA -0.173 5.295 4.320 1.913 0.000 0.217 194 A C 1.983 179.497 177.584 -0.115 0.000 1.175 194 A CA 1.102 53.154 52.037 0.025 0.000 0.627 194 A CB -0.702 18.392 19.000 0.155 0.000 0.815 194 A HN 0.517 nan 8.150 nan 0.000 0.443 195 Y N 0.365 120.546 120.300 -0.197 0.000 2.263 195 Y HA 0.006 5.701 4.550 1.908 0.000 0.292 195 Y C 2.673 178.403 175.900 -0.282 0.000 1.130 195 Y CA 0.950 58.924 58.100 -0.210 0.000 1.179 195 Y CB -0.336 38.022 38.460 -0.169 0.000 0.998 195 Y HN 0.319 nan 8.280 nan 0.000 0.532 196 A N 0.425 123.111 122.820 -0.223 0.000 1.908 196 A HA -0.273 5.195 4.320 1.913 0.000 0.218 196 A C 2.276 179.498 177.584 -0.603 0.000 1.181 196 A CA 2.071 53.887 52.037 -0.368 0.000 0.627 196 A CB -0.802 17.790 19.000 -0.680 0.000 0.818 196 A HN 0.517 nan 8.150 nan 0.000 0.445 197 K N 0.139 119.937 120.400 -1.004 0.000 2.032 197 K HA -0.157 5.311 4.320 1.913 0.000 0.209 197 K C 1.893 178.193 176.600 -0.501 0.000 1.048 197 K CA 2.159 57.643 56.287 -1.337 0.000 0.927 197 K CB -0.470 31.439 32.500 -0.986 0.000 0.712 197 K HN 0.471 nan 8.250 nan 0.000 0.441 198 V N -0.579 119.075 119.914 -0.434 0.000 2.626 198 V HA -0.131 5.137 4.120 1.913 0.000 0.252 198 V C 1.349 177.280 176.094 -0.272 0.000 1.067 198 V CA 1.819 63.879 62.300 -0.401 0.000 1.081 198 V CB -0.603 30.803 31.823 -0.695 0.000 0.686 198 V HN 0.306 nan 8.190 nan 0.000 0.468 199 N N 0.558 119.084 118.700 -0.290 0.000 2.336 199 N HA 0.220 6.107 4.740 1.913 0.000 0.189 199 N C 1.562 177.063 175.510 -0.016 0.000 1.113 199 N CA 1.105 54.070 53.050 -0.142 0.000 0.858 199 N CB 1.181 39.599 38.487 -0.114 0.000 0.970 199 N HN 0.766 nan 8.380 nan 0.000 0.471 200 G N 0.649 109.451 108.800 0.002 0.000 2.349 200 G HA2 -0.258 4.850 3.960 1.913 0.000 0.213 200 G HA3 -0.258 4.850 3.960 1.913 0.000 0.213 200 G C 0.063 175.179 174.900 0.361 0.000 1.044 200 G CA 0.308 45.501 45.100 0.155 0.000 0.633 200 G HN 0.633 nan 8.290 nan 0.000 0.506 201 S N -1.718 114.180 115.700 0.330 0.000 2.615 201 S HA 0.610 6.228 4.470 1.913 0.000 0.268 201 S C 0.285 175.074 174.600 0.314 0.000 1.146 201 S CA 0.113 58.605 58.200 0.486 0.000 0.818 201 S CB 0.657 64.136 63.200 0.466 0.000 1.111 201 S HN 0.464 nan 8.310 nan 0.000 0.465 202 Y N 0.801 121.283 120.300 0.304 0.000 2.181 202 Y HA -0.057 5.636 4.550 1.904 0.000 0.288 202 Y C 2.713 178.613 175.900 -0.001 0.000 1.146 202 Y CA 2.070 60.190 58.100 0.034 0.000 1.164 202 Y CB -0.207 38.093 38.460 -0.265 0.000 0.982 202 Y HN 0.939 nan 8.280 nan 0.000 0.515 203 E N 0.257 120.590 120.200 0.222 0.000 2.097 203 E HA -0.281 5.217 4.350 1.913 0.000 0.196 203 E C 2.307 179.066 176.600 0.264 0.000 1.000 203 E CA 1.045 57.526 56.400 0.134 0.000 0.804 203 E CB -0.257 29.396 29.700 -0.078 0.000 0.740 203 E HN 0.443 nan 8.360 nan 0.000 0.454 204 A N 0.687 123.728 122.820 0.369 0.000 2.093 204 A HA -0.177 5.291 4.320 1.913 0.000 0.222 204 A C 2.009 179.758 177.584 0.274 0.000 1.162 204 A CA 1.181 53.407 52.037 0.314 0.000 0.655 204 A CB -0.538 18.599 19.000 0.227 0.000 0.805 204 A HN 0.341 nan 8.150 nan 0.000 0.461 205 L N -0.760 120.629 121.223 0.276 0.000 2.558 205 L HA 0.078 5.566 4.340 1.913 0.000 0.225 205 L C 1.093 178.229 176.870 0.443 0.000 1.128 205 L CA -0.080 54.992 54.840 0.387 0.000 0.868 205 L CB -0.127 42.045 42.059 0.189 0.000 1.006 205 L HN 0.247 nan 8.230 nan 0.000 0.454 206 S N 0.893 116.762 115.700 0.282 0.000 2.443 206 S HA 0.438 6.056 4.470 1.913 0.000 0.284 206 S C 0.508 175.244 174.600 0.226 0.000 1.206 206 S CA 0.264 58.603 58.200 0.231 0.000 1.074 206 S CB -0.152 63.129 63.200 0.134 0.000 0.963 206 S HN 0.551 nan 8.310 nan 0.000 0.501 207 G N 3.142 112.099 108.800 0.261 0.000 3.399 207 G HA2 0.292 5.400 3.960 1.913 0.000 0.685 207 G HA3 0.292 5.400 3.960 1.913 0.000 0.685 207 G C -0.039 174.706 174.900 -0.259 0.000 0.952 207 G CA -0.400 44.737 45.100 0.062 0.000 0.793 207 G HN 1.241 nan 8.290 nan 0.000 0.492 208 G N -0.418 107.940 108.800 -0.737 0.000 2.554 208 G HA2 0.708 5.815 3.960 1.913 0.000 0.306 208 G HA3 0.708 5.815 3.960 1.913 0.000 0.306 208 G C -0.917 173.340 174.900 -1.071 0.000 1.320 208 G CA 0.232 44.410 45.100 -1.536 0.000 0.800 208 G HN 1.486 nan 8.290 nan 0.000 0.481 209 C N 0.093 118.814 119.300 -0.966 0.000 2.408 209 C HA 0.573 6.181 4.460 1.913 0.000 0.321 209 C C 1.970 176.827 174.990 -0.222 0.000 1.245 209 C CA 0.068 58.826 59.018 -0.434 0.000 1.523 209 C CB 1.029 28.565 27.740 -0.340 0.000 2.178 209 C HN 0.874 nan 8.230 nan 0.000 0.488 210 T N 1.227 115.706 114.554 -0.125 0.000 2.685 210 T HA -0.173 5.325 4.350 1.913 0.000 0.268 210 T C 1.881 176.269 174.700 -0.521 0.000 1.034 210 T CA 2.194 64.125 62.100 -0.282 0.000 1.149 210 T CB -0.114 68.503 68.868 -0.417 0.000 0.860 210 T HN 0.756 nan 8.240 nan 0.000 0.449 211 S N 0.537 116.058 115.700 -0.298 0.000 2.419 211 S HA -0.110 5.507 4.470 1.913 0.000 0.233 211 S C 2.030 176.632 174.600 0.003 0.000 1.016 211 S CA 0.982 59.140 58.200 -0.070 0.000 0.974 211 S CB -0.225 63.000 63.200 0.041 0.000 0.786 211 S HN 0.622 nan 8.310 nan 0.000 0.492 212 E N 1.204 121.373 120.200 -0.051 0.000 2.028 212 E HA -0.106 5.391 4.350 1.913 0.000 0.191 212 E C 2.206 178.861 176.600 0.091 0.000 0.988 212 E CA 0.941 57.343 56.400 0.003 0.000 0.799 212 E CB -0.238 29.398 29.700 -0.108 0.000 0.755 212 E HN 0.472 nan 8.360 nan 0.000 0.447 213 A N 0.620 123.520 122.820 0.133 0.000 1.933 213 A HA -0.166 5.302 4.320 1.913 0.000 0.218 213 A C 1.896 179.414 177.584 -0.110 0.000 1.175 213 A CA 1.143 53.090 52.037 -0.149 0.000 0.628 213 A CB -0.787 18.009 19.000 -0.340 0.000 0.814 213 A HN 0.318 nan 8.150 nan 0.000 0.444 214 F N 0.336 120.300 119.950 0.022 0.000 2.065 214 F HA -0.174 5.498 4.527 1.910 0.000 0.298 214 F C 2.355 178.200 175.800 0.076 0.000 1.112 214 F CA 1.459 59.519 58.000 0.100 0.000 1.212 214 F CB -1.263 37.794 39.000 0.095 0.000 0.975 214 F HN 0.366 nan 8.300 nan 0.000 0.476 215 E N -0.006 120.336 120.200 0.238 0.000 2.038 215 E HA -0.227 5.271 4.350 1.913 0.000 0.195 215 E C 1.764 178.446 176.600 0.137 0.000 1.000 215 E CA 1.648 58.127 56.400 0.132 0.000 0.803 215 E CB -0.257 29.517 29.700 0.124 0.000 0.750 215 E HN 0.280 nan 8.360 nan 0.000 0.448 216 D N -0.455 119.995 120.400 0.083 0.000 2.309 216 D HA -0.133 5.655 4.640 1.913 0.000 0.212 216 D C 0.994 177.361 176.300 0.111 0.000 0.968 216 D CA 0.860 54.881 54.000 0.034 0.000 0.882 216 D CB -0.022 40.751 40.800 -0.045 0.000 0.918 216 D HN 0.174 nan 8.370 nan 0.000 0.503 217 F N -0.416 119.700 119.950 0.276 0.000 2.721 217 F HA 0.142 5.821 4.527 1.920 0.000 0.301 217 F C 2.047 178.089 175.800 0.403 0.000 1.096 217 F CA 0.344 58.542 58.000 0.330 0.000 1.308 217 F CB 0.005 39.155 39.000 0.250 0.000 1.086 217 F HN -0.038 nan 8.300 nan 0.000 0.587 218 T N -5.861 108.930 114.554 0.395 0.000 3.048 218 T HA 0.351 5.849 4.350 1.913 0.000 0.254 218 T C 1.794 176.469 174.700 -0.043 0.000 0.942 218 T CA 0.583 62.853 62.100 0.284 0.000 0.931 218 T CB 0.155 69.100 68.868 0.127 0.000 1.220 218 T HN 0.187 nan 8.240 nan 0.000 0.503 219 G N 1.492 109.973 108.800 -0.531 0.000 2.166 219 G HA2 -0.050 5.058 3.960 1.913 0.000 0.260 219 G HA3 -0.050 5.058 3.960 1.913 0.000 0.260 219 G C 0.565 175.061 174.900 -0.674 0.000 0.986 219 G CA 0.345 44.614 45.100 -1.385 0.000 0.683 219 G HN 1.076 nan 8.290 nan 0.000 0.527 220 G N -1.589 107.040 108.800 -0.285 0.000 2.532 220 G HA2 0.630 5.738 3.960 1.913 0.000 0.291 220 G HA3 0.630 5.738 3.960 1.913 0.000 0.291 220 G C -0.135 174.713 174.900 -0.087 0.000 1.349 220 G CA 0.006 45.017 45.100 -0.149 0.000 1.038 220 G HN 0.906 nan 8.290 nan 0.000 0.518 221 V N 0.840 120.730 119.914 -0.040 0.000 2.370 221 V HA 0.400 5.668 4.120 1.913 0.000 0.279 221 V C 0.469 176.586 176.094 0.037 0.000 1.029 221 V CA -0.638 61.660 62.300 -0.003 0.000 0.870 221 V CB 0.725 32.544 31.823 -0.007 0.000 0.984 221 V HN 0.909 nan 8.190 nan 0.000 0.451 222 T N 2.280 116.879 114.554 0.074 0.000 2.882 222 T HA 0.700 6.198 4.350 1.913 0.000 0.287 222 T C -0.445 174.322 174.700 0.111 0.000 0.992 222 T CA -0.773 61.405 62.100 0.129 0.000 1.076 222 T CB 1.464 70.434 68.868 0.170 0.000 0.961 222 T HN 0.872 nan 8.240 nan 0.000 0.490 223 E N 2.389 122.665 120.200 0.126 0.000 2.317 223 E HA 0.553 6.051 4.350 1.913 0.000 0.270 223 E C -1.087 175.593 176.600 0.133 0.000 0.885 223 E CA -1.257 55.169 56.400 0.044 0.000 0.760 223 E CB 2.006 31.658 29.700 -0.080 0.000 1.227 223 E HN 0.866 nan 8.360 nan 0.000 0.434 224 W N 1.942 123.143 121.300 -0.165 0.000 2.799 224 W HA 0.612 6.420 4.660 1.913 0.000 0.349 224 W C -2.115 174.219 176.519 -0.309 0.000 1.100 224 W CA -1.239 56.051 57.345 -0.091 0.000 1.174 224 W CB 0.466 29.920 29.460 -0.010 0.000 1.427 224 W HN 0.559 nan 8.180 nan 0.000 0.547 225 Y N 1.412 121.732 120.300 0.033 0.000 2.391 225 Y HA 0.146 5.843 4.550 1.912 0.000 0.341 225 Y C 0.002 175.869 175.900 -0.054 0.000 0.965 225 Y CA -0.705 57.280 58.100 -0.191 0.000 1.067 225 Y CB 1.620 40.079 38.460 -0.003 0.000 1.199 225 Y HN 0.309 nan 8.280 nan 0.000 0.450 226 D N 3.988 124.292 120.400 -0.160 0.000 2.374 226 D HA 0.117 5.905 4.640 1.913 0.000 0.240 226 D C 0.735 177.094 176.300 0.098 0.000 1.229 226 D CA 0.315 54.365 54.000 0.082 0.000 0.895 226 D CB 0.870 41.662 40.800 -0.012 0.000 1.046 226 D HN 0.706 nan 8.370 nan 0.000 0.498 227 L N 2.852 124.144 121.223 0.114 0.000 2.265 227 L HA -0.183 5.305 4.340 1.913 0.000 0.215 227 L C 1.822 178.689 176.870 -0.005 0.000 1.117 227 L CA 0.802 55.657 54.840 0.025 0.000 0.782 227 L CB -0.060 41.945 42.059 -0.090 0.000 0.914 227 L HN 0.353 nan 8.230 nan 0.000 0.441 228 Q N 0.129 119.939 119.800 0.017 0.000 2.378 228 Q HA -0.041 5.447 4.340 1.913 0.000 0.205 228 Q C 0.617 176.628 176.000 0.018 0.000 0.954 228 Q CA 0.964 56.773 55.803 0.008 0.000 0.901 228 Q CB 0.228 28.975 28.738 0.016 0.000 0.981 228 Q HN 0.320 nan 8.270 nan 0.000 0.483 229 K N -0.112 120.304 120.400 0.026 0.000 3.167 229 K HA 0.469 5.936 4.320 1.913 0.000 0.208 229 K C -0.848 175.775 176.600 0.038 0.000 1.159 229 K CA -0.336 55.965 56.287 0.022 0.000 1.018 229 K CB 1.099 33.603 32.500 0.007 0.000 0.927 229 K HN -0.008 nan 8.250 nan 0.000 0.476 230 A N 2.820 125.673 122.820 0.055 0.000 2.477 230 A HA 0.253 5.721 4.320 1.913 0.000 0.246 230 A C -1.765 175.875 177.584 0.093 0.000 1.078 230 A CA -0.927 51.166 52.037 0.093 0.000 0.770 230 A CB -0.295 18.766 19.000 0.102 0.000 1.011 230 A HN 0.195 nan 8.150 nan 0.000 0.494 231 P HA 0.107 nan 4.420 nan 0.000 0.272 231 P C 0.896 178.246 177.300 0.084 0.000 1.230 231 P CA 0.157 63.306 63.100 0.080 0.000 0.788 231 P CB 0.814 32.564 31.700 0.084 0.000 0.949 232 S N 0.156 115.895 115.700 0.064 0.000 2.419 232 S HA -0.183 5.435 4.470 1.913 0.000 0.233 232 S C 0.966 175.596 174.600 0.050 0.000 1.016 232 S CA 1.331 59.569 58.200 0.063 0.000 0.974 232 S CB -0.939 62.286 63.200 0.042 0.000 0.786 232 S HN 0.636 nan 8.310 nan 0.000 0.492 233 D N 0.652 121.068 120.400 0.027 0.000 2.395 233 D HA 0.155 5.943 4.640 1.913 0.000 0.226 233 D C 1.282 177.556 176.300 -0.044 0.000 1.146 233 D CA -0.364 53.631 54.000 -0.008 0.000 0.830 233 D CB -0.077 40.714 40.800 -0.014 0.000 0.958 233 D HN 0.362 nan 8.370 nan 0.000 0.501 234 L N -0.238 120.981 121.223 -0.007 0.000 2.093 234 L HA -0.069 5.419 4.340 1.913 0.000 0.208 234 L C 1.986 178.745 176.870 -0.185 0.000 1.085 234 L CA 1.446 56.255 54.840 -0.052 0.000 0.755 234 L CB -0.845 41.289 42.059 0.125 0.000 0.904 234 L HN 0.125 nan 8.230 nan 0.000 0.435 235 Y N -0.467 119.501 120.300 -0.553 0.000 2.207 235 Y HA -0.309 5.389 4.550 1.913 0.000 0.287 235 Y C 2.542 178.202 175.900 -0.401 0.000 1.156 235 Y CA 1.743 59.372 58.100 -0.785 0.000 1.182 235 Y CB 0.101 37.936 38.460 -1.042 0.000 0.979 235 Y HN 0.300 nan 8.280 nan 0.000 0.521 236 Q N 0.275 119.943 119.800 -0.221 0.000 2.084 236 Q HA -0.192 5.296 4.340 1.913 0.000 0.202 236 Q C 2.388 178.253 176.000 -0.225 0.000 0.978 236 Q CA 1.964 57.648 55.803 -0.198 0.000 0.844 236 Q CB -0.558 28.119 28.738 -0.101 0.000 0.898 236 Q HN 0.622 nan 8.270 nan 0.000 0.426 237 I N 0.147 120.593 120.570 -0.208 0.000 2.226 237 I HA -0.268 5.049 4.170 1.913 0.000 0.245 237 I C 2.225 178.208 176.117 -0.224 0.000 1.100 237 I CA 0.901 62.091 61.300 -0.183 0.000 1.374 237 I CB -0.265 37.621 38.000 -0.191 0.000 1.057 237 I HN 0.116 nan 8.210 nan 0.000 0.413 238 I N 0.357 120.739 120.570 -0.314 0.000 2.163 238 I HA -0.293 5.025 4.170 1.913 0.000 0.240 238 I C 2.479 178.386 176.117 -0.349 0.000 1.081 238 I CA 1.433 62.534 61.300 -0.332 0.000 1.353 238 I CB -0.307 37.449 38.000 -0.408 0.000 1.054 238 I HN 0.158 nan 8.210 nan 0.000 0.407 239 L N 1.019 121.962 121.223 -0.467 0.000 2.013 239 L HA -0.275 5.213 4.340 1.913 0.000 0.212 239 L C 2.676 179.411 176.870 -0.225 0.000 1.073 239 L CA 2.001 56.619 54.840 -0.370 0.000 0.753 239 L CB -0.778 41.042 42.059 -0.399 0.000 0.890 239 L HN 0.373 nan 8.230 nan 0.000 0.432 240 K N 0.018 120.303 120.400 -0.192 0.000 2.103 240 K HA -0.046 5.422 4.320 1.913 0.000 0.204 240 K C 2.117 178.646 176.600 -0.117 0.000 1.052 240 K CA 1.147 57.356 56.287 -0.130 0.000 0.945 240 K CB -0.363 32.077 32.500 -0.101 0.000 0.722 240 K HN 0.173 nan 8.250 nan 0.000 0.443 241 A N 2.217 124.959 122.820 -0.130 0.000 1.877 241 A HA -0.042 5.426 4.320 1.913 0.000 0.216 241 A C 2.261 179.770 177.584 -0.125 0.000 1.186 241 A CA 1.201 53.171 52.037 -0.113 0.000 0.620 241 A CB -0.754 18.183 19.000 -0.104 0.000 0.822 241 A HN 0.268 nan 8.150 nan 0.000 0.443 242 L N -0.492 120.641 121.223 -0.149 0.000 2.042 242 L HA -0.242 5.246 4.340 1.913 0.000 0.210 242 L C 2.716 179.519 176.870 -0.112 0.000 1.076 242 L CA 1.821 56.577 54.840 -0.140 0.000 0.749 242 L CB -0.606 41.355 42.059 -0.163 0.000 0.893 242 L HN 0.600 nan 8.230 nan 0.000 0.432 243 E N 1.653 121.788 120.200 -0.108 0.000 2.035 243 E HA -0.293 5.205 4.350 1.913 0.000 0.204 243 E C 1.967 178.523 176.600 -0.074 0.000 1.025 243 E CA 2.161 58.511 56.400 -0.084 0.000 0.835 243 E CB -0.077 29.575 29.700 -0.080 0.000 0.764 243 E HN 0.573 nan 8.360 nan 0.000 0.457 244 R N -0.665 119.789 120.500 -0.076 0.000 2.325 244 R HA 0.156 5.644 4.340 1.913 0.000 0.214 244 R C 1.293 177.549 176.300 -0.073 0.000 0.961 244 R CA 0.661 56.721 56.100 -0.067 0.000 1.086 244 R CB -0.151 30.113 30.300 -0.060 0.000 1.037 244 R HN 0.299 nan 8.270 nan 0.000 0.493 245 G N 0.756 109.505 108.800 -0.085 0.000 2.148 245 G HA2 -0.318 4.790 3.960 1.913 0.000 0.254 245 G HA3 -0.318 4.790 3.960 1.913 0.000 0.254 245 G C -0.024 174.808 174.900 -0.113 0.000 0.981 245 G CA 0.304 45.349 45.100 -0.092 0.000 0.670 245 G HN 0.418 nan 8.290 nan 0.000 0.528 246 S N -0.306 115.320 115.700 -0.124 0.000 2.576 246 S HA 0.536 6.154 4.470 1.913 0.000 0.272 246 S C 0.653 175.109 174.600 -0.240 0.000 1.352 246 S CA -0.079 58.024 58.200 -0.162 0.000 1.021 246 S CB 1.032 64.154 63.200 -0.129 0.000 0.887 246 S HN 0.504 nan 8.310 nan 0.000 0.542 247 L N 1.972 122.945 121.223 -0.416 0.000 2.295 247 L HA 0.561 6.049 4.340 1.913 0.000 0.285 247 L C -1.098 175.343 176.870 -0.716 0.000 1.035 247 L CA -0.728 53.706 54.840 -0.677 0.000 0.806 247 L CB 0.548 41.916 42.059 -1.152 0.000 1.214 247 L HN 0.352 nan 8.230 nan 0.000 0.426 248 L N 2.531 123.598 121.223 -0.261 0.000 2.385 248 L HA 0.870 6.358 4.340 1.913 0.000 0.273 248 L C 0.258 177.316 176.870 0.312 0.000 0.990 248 L CA -0.028 54.852 54.840 0.066 0.000 0.821 248 L CB 1.991 44.038 42.059 -0.020 0.000 1.279 248 L HN 0.644 nan 8.230 nan 0.000 0.412 249 G N 0.395 109.459 108.800 0.440 0.000 2.642 249 G HA2 0.757 5.865 3.960 1.913 0.000 0.293 249 G HA3 0.757 5.865 3.960 1.913 0.000 0.293 249 G C -1.238 173.795 174.900 0.222 0.000 1.341 249 G CA -0.572 44.697 45.100 0.282 0.000 0.916 249 G HN 0.890 nan 8.290 nan 0.000 0.474 250 C N -0.703 118.706 119.300 0.182 0.000 3.171 250 C HA 1.000 6.608 4.460 1.913 0.000 0.308 250 C C -0.123 175.070 174.990 0.338 0.000 1.334 250 C CA -0.565 58.578 59.018 0.208 0.000 1.473 250 C CB 1.125 28.915 27.740 0.082 0.000 1.866 250 C HN 1.601 nan 8.230 nan 0.000 0.465 251 S N -0.055 115.906 115.700 0.436 0.000 2.567 251 S HA 0.748 6.366 4.470 1.913 0.000 0.270 251 S C -1.462 173.270 174.600 0.221 0.000 1.152 251 S CA -0.712 57.721 58.200 0.387 0.000 0.835 251 S CB 0.692 64.007 63.200 0.191 0.000 1.115 251 S HN 0.926 nan 8.310 nan 0.000 0.459 252 I N 2.162 122.737 120.570 0.008 0.000 2.355 252 I HA 0.364 5.682 4.170 1.913 0.000 0.288 252 I C -0.036 176.044 176.117 -0.063 0.000 0.999 252 I CA -0.677 60.533 61.300 -0.150 0.000 1.163 252 I CB 1.300 39.084 38.000 -0.361 0.000 1.316 252 I HN 0.671 nan 8.210 nan 0.000 0.454 253 N N 6.432 125.103 118.700 -0.049 0.000 2.412 253 N HA 0.126 6.014 4.740 1.913 0.000 0.254 253 N C -0.493 174.988 175.510 -0.049 0.000 1.232 253 N CA 0.310 53.335 53.050 -0.041 0.000 0.880 253 N CB 0.649 39.114 38.487 -0.036 0.000 1.076 253 N HN 0.455 nan 8.380 nan 0.000 0.458 254 I N 2.628 123.175 120.570 -0.039 0.000 2.294 254 I HA 0.028 5.346 4.170 1.913 0.000 0.295 254 I C 0.846 176.942 176.117 -0.034 0.000 1.098 254 I CA -0.111 61.166 61.300 -0.039 0.000 1.277 254 I CB 0.433 38.415 38.000 -0.029 0.000 1.434 254 I HN 0.526 nan 8.210 nan 0.000 0.498 255 S N 2.833 118.513 115.700 -0.034 0.000 2.558 255 S HA -0.012 5.606 4.470 1.913 0.000 0.217 255 S C 0.892 175.481 174.600 -0.020 0.000 0.975 255 S CA 0.207 58.391 58.200 -0.026 0.000 0.912 255 S CB 0.037 63.223 63.200 -0.024 0.000 0.776 255 S HN 0.648 nan 8.310 nan 0.000 0.526 256 D N -0.644 119.744 120.400 -0.021 0.000 2.539 256 D HA 0.386 6.174 4.640 1.913 0.000 0.232 256 D C 0.698 176.990 176.300 -0.014 0.000 1.256 256 D CA -0.079 53.912 54.000 -0.015 0.000 0.810 256 D CB 0.497 41.289 40.800 -0.013 0.000 1.090 256 D HN 0.044 nan 8.370 nan 0.000 0.519 257 I N 0.037 120.598 120.570 -0.016 0.000 2.223 257 I HA -0.193 5.125 4.170 1.913 0.000 0.231 257 I C -0.692 175.417 176.117 -0.013 0.000 1.559 257 I CA 0.883 62.176 61.300 -0.013 0.000 1.926 257 I CB -0.615 37.381 38.000 -0.008 0.000 2.381 257 I HN 0.257 nan 8.210 nan 0.000 0.458 258 R N 0.862 121.353 120.500 -0.014 0.000 2.579 258 R HA 0.429 5.917 4.340 1.913 0.000 0.386 258 R C -0.694 175.590 176.300 -0.027 0.000 1.065 258 R CA -0.170 55.919 56.100 -0.019 0.000 1.143 258 R CB -0.168 30.127 30.300 -0.008 0.000 1.357 258 R HN 0.140 nan 8.270 nan 0.000 0.644 259 D N 0.792 121.174 120.400 -0.030 0.000 2.413 259 D HA 0.171 5.959 4.640 1.913 0.000 0.237 259 D C 0.026 176.302 176.300 -0.039 0.000 1.171 259 D CA 0.444 54.429 54.000 -0.025 0.000 0.839 259 D CB 0.401 41.193 40.800 -0.014 0.000 0.950 259 D HN 0.306 nan 8.370 nan 0.000 0.499 260 L N -0.082 121.096 121.223 -0.074 0.000 3.635 260 L HA 0.191 5.679 4.340 1.913 0.000 0.338 260 L C -0.582 176.190 176.870 -0.163 0.000 1.275 260 L CA -0.278 54.481 54.840 -0.135 0.000 1.092 260 L CB 0.127 42.053 42.059 -0.222 0.000 1.465 260 L HN -0.165 nan 8.230 nan 0.000 0.625 261 E N -0.974 119.172 120.200 -0.089 0.000 9.073 261 E HA -0.218 5.280 4.350 1.913 0.000 0.486 261 E C 0.746 177.306 176.600 -0.067 0.000 1.369 261 E CA 0.612 56.974 56.400 -0.065 0.000 2.399 261 E CB -0.823 28.840 29.700 -0.062 0.000 1.019 261 E HN 0.033 nan 8.360 nan 0.000 0.265 262 A N 0.678 123.481 122.820 -0.028 0.000 1.972 262 A HA 0.017 5.485 4.320 1.913 0.000 0.219 262 A C 1.394 178.954 177.584 -0.041 0.000 1.169 262 A CA 1.363 53.389 52.037 -0.018 0.000 0.635 262 A CB -0.203 18.814 19.000 0.028 0.000 0.810 262 A HN 0.369 nan 8.150 nan 0.000 0.446 263 I N 1.368 121.916 120.570 -0.036 0.000 2.365 263 I HA 0.183 5.501 4.170 1.913 0.000 0.291 263 I C 0.985 177.023 176.117 -0.131 0.000 1.004 263 I CA -0.411 60.865 61.300 -0.040 0.000 1.311 263 I CB 1.560 39.578 38.000 0.030 0.000 1.401 263 I HN 0.326 nan 8.210 nan 0.000 0.491 264 T N 1.979 116.452 114.554 -0.135 0.000 2.770 264 T HA 0.221 5.718 4.350 1.913 0.000 0.281 264 T C 0.973 175.565 174.700 -0.181 0.000 0.981 264 T CA -0.192 61.763 62.100 -0.242 0.000 0.955 264 T CB 0.620 69.405 68.868 -0.139 0.000 1.060 264 T HN 0.308 nan 8.240 nan 0.000 0.531 265 F N 0.299 120.247 119.950 -0.003 0.000 2.293 265 F HA 0.177 5.853 4.527 1.913 0.000 0.300 265 F C 2.275 178.043 175.800 -0.053 0.000 1.086 265 F CA 0.699 58.686 58.000 -0.022 0.000 1.375 265 F CB -0.473 38.513 39.000 -0.023 0.000 1.045 265 F HN 0.368 nan 8.300 nan 0.000 0.516 266 K N 0.162 120.622 120.400 0.100 0.000 2.469 266 K HA 0.059 5.527 4.320 1.913 0.000 0.201 266 K C 0.118 176.693 176.600 -0.043 0.000 1.028 266 K CA -0.004 56.249 56.287 -0.057 0.000 1.170 266 K CB -0.694 31.745 32.500 -0.102 0.000 0.874 266 K HN 0.122 nan 8.250 nan 0.000 0.507 267 N N 0.426 119.137 118.700 0.017 0.000 2.818 267 N HA -0.160 5.727 4.740 1.913 0.000 0.250 267 N C -1.006 174.554 175.510 0.083 0.000 1.108 267 N CA 0.373 53.443 53.050 0.034 0.000 0.745 267 N CB -1.490 36.996 38.487 -0.001 0.000 1.104 267 N HN 0.206 nan 8.380 nan 0.000 0.557 268 L N -0.049 121.231 121.223 0.095 0.000 2.357 268 L HA 0.545 6.033 4.340 1.913 0.000 0.273 268 L C 0.480 177.386 176.870 0.060 0.000 1.080 268 L CA -1.036 53.870 54.840 0.109 0.000 0.803 268 L CB 1.432 43.484 42.059 -0.012 0.000 1.174 268 L HN -0.186 nan 8.230 nan 0.000 0.443 269 V N 2.853 122.860 119.914 0.154 0.000 2.394 269 V HA 0.382 5.650 4.120 1.913 0.000 0.282 269 V C 0.230 176.362 176.094 0.064 0.000 1.031 269 V CA -0.743 61.552 62.300 -0.009 0.000 0.881 269 V CB 1.196 32.766 31.823 -0.422 0.000 0.982 269 V HN 0.686 nan 8.190 nan 0.000 0.451 270 R N 2.807 123.299 120.500 -0.012 0.000 2.459 270 R HA 0.524 6.011 4.340 1.913 0.000 0.281 270 R C 1.099 177.426 176.300 0.045 0.000 1.050 270 R CA 0.203 56.294 56.100 -0.015 0.000 1.055 270 R CB 0.878 31.140 30.300 -0.063 0.000 1.045 270 R HN 1.102 nan 8.270 nan 0.000 0.495 271 G N 1.714 110.547 108.800 0.054 0.000 2.273 271 G HA2 -0.285 4.823 3.960 1.913 0.000 0.280 271 G HA3 -0.285 4.823 3.960 1.913 0.000 0.280 271 G C -0.616 174.372 174.900 0.146 0.000 1.047 271 G CA 0.645 45.787 45.100 0.070 0.000 0.869 271 G HN 0.771 nan 8.290 nan 0.000 0.502 272 H N -0.547 118.545 119.070 0.036 0.000 2.934 272 H HA 0.659 6.362 4.556 1.912 0.000 0.340 272 H C 0.097 175.465 175.328 0.067 0.000 1.008 272 H CA 0.274 56.313 56.048 -0.015 0.000 1.317 272 H CB 1.152 30.819 29.762 -0.159 0.000 1.670 272 H HN 0.691 nan 8.280 nan 0.000 0.516 273 A N 4.681 127.307 122.820 -0.323 0.000 2.454 273 A HA 0.387 5.854 4.320 1.913 0.000 0.260 273 A C -1.135 176.234 177.584 -0.358 0.000 1.106 273 A CA 0.044 51.967 52.037 -0.189 0.000 0.780 273 A CB -0.366 18.552 19.000 -0.138 0.000 1.044 273 A HN 0.610 nan 8.150 nan 0.000 0.498 274 Y N 0.941 121.172 120.300 -0.115 0.000 2.487 274 Y HA 0.437 6.136 4.550 1.915 0.000 0.337 274 Y C 0.781 176.634 175.900 -0.079 0.000 1.076 274 Y CA -0.304 57.740 58.100 -0.093 0.000 1.115 274 Y CB 2.075 40.543 38.460 0.013 0.000 1.235 274 Y HN 0.624 nan 8.280 nan 0.000 0.468 275 S N 1.406 117.131 115.700 0.041 0.000 2.525 275 S HA 0.459 6.076 4.470 1.913 0.000 0.278 275 S C -0.671 173.896 174.600 -0.056 0.000 1.234 275 S CA -0.797 57.417 58.200 0.024 0.000 1.058 275 S CB 0.906 64.100 63.200 -0.009 0.000 0.983 275 S HN 0.338 nan 8.310 nan 0.000 0.495 276 V N 3.357 123.233 119.914 -0.063 0.000 2.383 276 V HA 0.350 5.618 4.120 1.913 0.000 0.275 276 V C 1.243 177.224 176.094 -0.189 0.000 1.036 276 V CA -0.221 61.967 62.300 -0.186 0.000 0.889 276 V CB 0.934 32.649 31.823 -0.180 0.000 0.985 276 V HN 1.146 nan 8.190 nan 0.000 0.459 277 T N -0.843 113.553 114.554 -0.264 0.000 2.975 277 T HA 0.286 5.784 4.350 1.913 0.000 0.261 277 T C 0.100 174.651 174.700 -0.249 0.000 0.984 277 T CA 0.009 61.969 62.100 -0.233 0.000 0.911 277 T CB 0.466 69.193 68.868 -0.234 0.000 1.127 277 T HN 0.550 nan 8.240 nan 0.000 0.514 278 D N -0.264 119.951 120.400 -0.309 0.000 2.694 278 D HA 0.643 6.431 4.640 1.913 0.000 0.260 278 D C -1.971 174.218 176.300 -0.185 0.000 1.250 278 D CA -0.267 53.600 54.000 -0.222 0.000 0.763 278 D CB 1.920 42.596 40.800 -0.206 0.000 1.311 278 D HN 0.377 nan 8.370 nan 0.000 0.420 279 A N 1.738 124.530 122.820 -0.048 0.000 2.437 279 A HA 0.721 6.189 4.320 1.913 0.000 0.293 279 A C -1.111 176.560 177.584 0.144 0.000 1.038 279 A CA -0.665 51.390 52.037 0.030 0.000 0.708 279 A CB 1.442 20.256 19.000 -0.310 0.000 1.251 279 A HN 0.250 nan 8.150 nan 0.000 0.409 280 K N 1.375 121.963 120.400 0.313 0.000 2.532 280 K HA 0.476 5.944 4.320 1.913 0.000 0.265 280 K C -1.286 175.342 176.600 0.046 0.000 0.948 280 K CA -0.520 55.864 56.287 0.161 0.000 0.842 280 K CB 2.513 35.091 32.500 0.130 0.000 1.392 280 K HN 0.848 nan 8.250 nan 0.000 0.436 281 Q N 1.148 120.937 119.800 -0.018 0.000 2.316 281 Q HA 0.525 6.013 4.340 1.913 0.000 0.264 281 Q C -0.457 175.462 176.000 -0.134 0.000 0.987 281 Q CA -0.975 54.772 55.803 -0.093 0.000 0.852 281 Q CB 2.338 31.056 28.738 -0.034 0.000 1.287 281 Q HN 0.449 nan 8.270 nan 0.000 0.448 282 V N -1.110 118.679 119.914 -0.207 0.000 2.864 282 V HA 0.653 5.921 4.120 1.913 0.000 0.314 282 V C -0.313 175.762 176.094 -0.033 0.000 1.073 282 V CA -0.825 61.392 62.300 -0.138 0.000 0.956 282 V CB 2.057 33.723 31.823 -0.262 0.000 1.023 282 V HN 0.697 nan 8.190 nan 0.000 0.435 283 T N 3.659 118.245 114.554 0.054 0.000 2.747 283 T HA 0.362 5.860 4.350 1.913 0.000 0.301 283 T C -0.827 173.984 174.700 0.184 0.000 0.952 283 T CA 0.333 62.488 62.100 0.091 0.000 0.983 283 T CB -0.326 68.581 68.868 0.066 0.000 0.930 283 T HN 0.755 nan 8.240 nan 0.000 0.494 284 Y N 3.167 123.515 120.300 0.080 0.000 2.369 284 Y HA 0.253 5.951 4.550 1.913 0.000 0.337 284 Y C 0.689 176.637 175.900 0.079 0.000 0.961 284 Y CA -0.786 57.399 58.100 0.141 0.000 1.186 284 Y CB 0.511 39.130 38.460 0.266 0.000 1.139 284 Y HN 0.703 nan 8.280 nan 0.000 0.494 285 Q N 4.902 124.491 119.800 -0.351 0.000 2.431 285 Q HA -0.277 5.211 4.340 1.913 0.000 0.344 285 Q C 1.146 177.076 176.000 -0.117 0.000 1.384 285 Q CA 1.085 56.717 55.803 -0.284 0.000 0.984 285 Q CB -1.329 27.149 28.738 -0.433 0.000 1.204 285 Q HN 1.279 nan 8.270 nan 0.000 0.392 286 G N -0.566 108.207 108.800 -0.044 0.000 2.220 286 G HA2 -0.390 4.717 3.960 1.913 0.000 0.269 286 G HA3 -0.390 4.717 3.960 1.913 0.000 0.269 286 G C -0.014 174.892 174.900 0.010 0.000 0.977 286 G CA 0.713 45.806 45.100 -0.012 0.000 0.634 286 G HN 0.503 nan 8.290 nan 0.000 0.539 287 Q N 0.027 119.846 119.800 0.032 0.000 2.309 287 Q HA 0.506 5.994 4.340 1.913 0.000 0.264 287 Q C 0.279 176.323 176.000 0.074 0.000 1.008 287 Q CA -0.942 54.893 55.803 0.053 0.000 0.853 287 Q CB 1.037 29.816 28.738 0.068 0.000 1.314 287 Q HN 0.403 nan 8.270 nan 0.000 0.448 288 R N 2.300 122.819 120.500 0.032 0.000 2.489 288 R HA 0.252 5.740 4.340 1.913 0.000 0.287 288 R C -1.341 174.944 176.300 -0.025 0.000 1.053 288 R CA 0.013 56.111 56.100 -0.003 0.000 1.036 288 R CB 0.459 30.741 30.300 -0.029 0.000 0.966 288 R HN 0.370 nan 8.270 nan 0.000 0.432 289 V N 5.323 125.188 119.914 -0.083 0.000 2.444 289 V HA 0.183 5.451 4.120 1.913 0.000 0.294 289 V C -0.333 175.566 176.094 -0.326 0.000 1.022 289 V CA -0.861 61.335 62.300 -0.172 0.000 0.850 289 V CB 1.807 33.527 31.823 -0.171 0.000 0.992 289 V HN 0.888 nan 8.190 nan 0.000 0.426 290 N N 5.555 124.028 118.700 -0.378 0.000 2.452 290 N HA 0.406 6.294 4.740 1.913 0.000 0.266 290 N C -0.841 174.417 175.510 -0.420 0.000 1.175 290 N CA -0.258 52.449 53.050 -0.572 0.000 0.945 290 N CB 0.706 38.496 38.487 -1.162 0.000 1.063 290 N HN 0.485 nan 8.380 nan 0.000 0.472 291 L N 2.689 123.767 121.223 -0.242 0.000 2.334 291 L HA 0.665 6.153 4.340 1.913 0.000 0.270 291 L C -0.245 176.803 176.870 0.297 0.000 1.018 291 L CA -0.995 53.805 54.840 -0.067 0.000 0.811 291 L CB 1.663 43.575 42.059 -0.246 0.000 1.271 291 L HN 0.489 nan 8.230 nan 0.000 0.443 292 I N 0.977 121.713 120.570 0.275 0.000 2.686 292 I HA 0.456 5.773 4.170 1.913 0.000 0.295 292 I C -1.048 174.969 176.117 -0.166 0.000 1.114 292 I CA -0.490 60.830 61.300 0.033 0.000 1.038 292 I CB 2.437 40.298 38.000 -0.233 0.000 1.238 292 I HN 0.610 nan 8.210 nan 0.000 0.420 293 R N 6.725 126.898 120.500 -0.545 0.000 2.534 293 R HA 0.753 6.241 4.340 1.913 0.000 0.301 293 R C -1.721 174.171 176.300 -0.680 0.000 0.961 293 R CA -0.587 54.961 56.100 -0.920 0.000 0.871 293 R CB 1.570 30.900 30.300 -1.617 0.000 1.170 293 R HN 0.676 nan 8.270 nan 0.000 0.446 294 M N 2.082 121.232 119.600 -0.750 0.000 2.658 294 M HA 0.510 6.138 4.480 1.913 0.000 0.295 294 M C -0.859 175.067 176.300 -0.623 0.000 1.248 294 M CA -0.569 54.363 55.300 -0.612 0.000 0.843 294 M CB 2.344 34.584 32.600 -0.600 0.000 1.749 294 M HN 0.400 nan 8.290 nan 0.000 0.464 295 R N 1.265 121.601 120.500 -0.273 0.000 2.502 295 R HA 0.419 5.907 4.340 1.913 0.000 0.300 295 R C -1.218 175.084 176.300 0.002 0.000 0.984 295 R CA -0.627 55.393 56.100 -0.133 0.000 0.882 295 R CB 1.020 31.250 30.300 -0.117 0.000 1.180 295 R HN 0.780 nan 8.270 nan 0.000 0.444 296 N N 5.702 124.454 118.700 0.086 0.000 2.452 296 N HA 0.047 5.935 4.740 1.913 0.000 0.266 296 N C -1.692 173.762 175.510 -0.093 0.000 1.209 296 N CA -1.716 51.213 53.050 -0.202 0.000 0.929 296 N CB 1.293 39.771 38.487 -0.015 0.000 1.063 296 N HN 0.429 nan 8.380 nan 0.000 0.472 297 P HA -0.078 nan 4.420 nan 0.000 0.225 297 P C 1.006 178.384 177.300 0.130 0.000 1.148 297 P CA 0.774 63.836 63.100 -0.062 0.000 0.779 297 P CB -0.002 31.609 31.700 -0.149 0.000 0.780 298 W N 0.922 122.231 121.300 0.016 0.000 2.331 298 W HA -0.003 5.803 4.660 1.909 0.000 0.291 298 W C 1.929 178.436 176.519 -0.020 0.000 1.214 298 W CA 1.708 59.053 57.345 0.000 0.000 1.228 298 W CB -1.995 27.477 29.460 0.020 0.000 1.135 298 W HN 0.239 nan 8.180 nan 0.000 0.537 299 G N 0.775 109.702 108.800 0.211 0.000 2.148 299 G HA2 -0.269 4.838 3.960 1.913 0.000 0.254 299 G HA3 -0.269 4.838 3.960 1.913 0.000 0.254 299 G C 0.092 175.095 174.900 0.172 0.000 0.981 299 G CA 0.562 45.740 45.100 0.130 0.000 0.670 299 G HN 0.458 nan 8.290 nan 0.000 0.528 300 E N -2.731 117.626 120.200 0.261 0.000 2.422 300 E HA 0.590 6.088 4.350 1.913 0.000 0.280 300 E C -0.306 176.508 176.600 0.357 0.000 1.091 300 E CA -0.857 55.699 56.400 0.261 0.000 0.849 300 E CB 1.373 31.191 29.700 0.197 0.000 1.353 300 E HN 1.380 nan 8.360 nan 0.000 0.449 301 V N 0.034 120.126 119.914 0.297 0.000 3.592 301 V HA -0.171 5.097 4.120 1.913 0.000 0.448 301 V C -1.024 175.234 176.094 0.273 0.000 0.679 301 V CA 1.385 63.863 62.300 0.296 0.000 1.920 301 V CB -1.412 30.684 31.823 0.455 0.000 2.362 301 V HN 0.739 nan 8.190 nan 0.000 0.492 302 E N 3.894 124.198 120.200 0.173 0.000 2.277 302 E HA 0.318 5.816 4.350 1.913 0.000 0.266 302 E C 0.066 176.526 176.600 -0.232 0.000 0.901 302 E CA -0.889 55.526 56.400 0.025 0.000 0.782 302 E CB 1.890 31.691 29.700 0.169 0.000 1.228 302 E HN 0.690 nan 8.360 nan 0.000 0.424 303 W N 3.095 123.751 121.300 -1.073 0.000 2.560 303 W HA -0.135 5.673 4.660 1.912 0.000 0.335 303 W C -0.328 176.000 176.519 -0.319 0.000 1.147 303 W CA 0.474 57.386 57.345 -0.721 0.000 1.277 303 W CB 0.471 29.311 29.460 -1.033 0.000 1.152 303 W HN 0.385 nan 8.180 nan 0.000 0.561 304 K N 4.883 124.911 120.400 -0.620 0.000 2.537 304 K HA 0.224 5.691 4.320 1.913 0.000 0.206 304 K C 0.775 176.843 176.600 -0.887 0.000 1.041 304 K CA 0.031 55.975 56.287 -0.572 0.000 1.090 304 K CB 0.590 32.904 32.500 -0.309 0.000 0.833 304 K HN 0.549 nan 8.250 nan 0.000 0.493 305 G N 1.642 109.296 108.800 -1.910 0.000 2.531 305 G HA2 0.327 5.435 3.960 1.913 0.000 0.281 305 G HA3 0.327 5.435 3.960 1.913 0.000 0.281 305 G C -2.614 172.002 174.900 -0.474 0.000 1.382 305 G CA -1.327 42.912 45.100 -1.434 0.000 1.045 305 G HN -0.104 nan 8.290 nan 0.000 0.533 306 P HA 0.014 nan 4.420 nan 0.000 0.264 306 P C -0.666 176.850 177.300 0.361 0.000 1.183 306 P CA 0.575 63.691 63.100 0.026 0.000 0.763 306 P CB 0.151 31.870 31.700 0.032 0.000 0.807 307 W N -0.087 121.280 121.300 0.112 0.000 1.628 307 W HA -0.271 5.536 4.660 1.913 0.000 0.245 307 W C 0.784 177.706 176.519 0.673 0.000 0.995 307 W CA 0.891 58.319 57.345 0.138 0.000 0.424 307 W CB -2.549 26.941 29.460 0.049 0.000 2.004 307 W HN 0.417 nan 8.180 nan 0.000 1.271 308 S N 1.181 117.293 115.700 0.687 0.000 2.563 308 S HA 0.017 5.634 4.470 1.913 0.000 0.269 308 S C 1.062 175.990 174.600 0.546 0.000 1.364 308 S CA 0.619 59.150 58.200 0.551 0.000 1.010 308 S CB 0.827 64.092 63.200 0.107 0.000 0.877 308 S HN 0.133 nan 8.310 nan 0.000 0.549 309 D N 1.264 121.903 120.400 0.398 0.000 2.190 309 D HA -0.122 5.665 4.640 1.913 0.000 0.200 309 D C 1.016 177.416 176.300 0.167 0.000 0.992 309 D CA 1.816 55.967 54.000 0.252 0.000 0.854 309 D CB -0.549 40.352 40.800 0.169 0.000 0.936 309 D HN 0.791 nan 8.370 nan 0.000 0.462 310 N N -0.643 118.134 118.700 0.128 0.000 2.234 310 N HA 0.054 5.942 4.740 1.913 0.000 0.227 310 N C -0.364 175.135 175.510 -0.019 0.000 1.151 310 N CA -0.233 52.843 53.050 0.043 0.000 0.865 310 N CB 0.739 39.212 38.487 -0.024 0.000 1.066 310 N HN -0.010 nan 8.380 nan 0.000 0.515 311 S N -0.741 115.008 115.700 0.082 0.000 2.593 311 S HA 0.109 5.727 4.470 1.913 0.000 0.269 311 S C 0.820 175.415 174.600 -0.009 0.000 1.334 311 S CA -0.558 57.603 58.200 -0.064 0.000 1.015 311 S CB 0.554 63.725 63.200 -0.048 0.000 0.912 311 S HN 0.215 nan 8.310 nan 0.000 0.541 312 Y N 0.465 120.730 120.300 -0.058 0.000 2.352 312 Y HA -0.086 5.612 4.550 1.914 0.000 0.292 312 Y C 2.453 178.282 175.900 -0.118 0.000 1.136 312 Y CA 0.892 58.963 58.100 -0.050 0.000 1.227 312 Y CB -0.220 38.207 38.460 -0.054 0.000 0.991 312 Y HN 0.677 nan 8.280 nan 0.000 0.545 313 E N -0.359 119.685 120.200 -0.259 0.000 2.147 313 E HA -0.265 5.233 4.350 1.913 0.000 0.199 313 E C 1.500 177.812 176.600 -0.479 0.000 1.005 313 E CA 1.932 57.892 56.400 -0.734 0.000 0.810 313 E CB -0.515 27.905 29.700 -2.134 0.000 0.736 313 E HN 0.540 nan 8.360 nan 0.000 0.460 314 W N 0.904 122.112 121.300 -0.154 0.000 2.392 314 W HA -0.112 5.696 4.660 1.914 0.000 0.279 314 W C 1.771 178.350 176.519 0.099 0.000 1.225 314 W CA 0.422 57.810 57.345 0.072 0.000 1.233 314 W CB -0.313 29.210 29.460 0.105 0.000 1.122 314 W HN 0.055 nan 8.180 nan 0.000 0.561 315 N N 0.506 119.368 118.700 0.270 0.000 2.348 315 N HA -0.141 5.747 4.740 1.913 0.000 0.185 315 N C 0.908 176.494 175.510 0.128 0.000 1.019 315 N CA 1.309 54.465 53.050 0.177 0.000 0.880 315 N CB -0.336 38.224 38.487 0.122 0.000 0.965 315 N HN 0.296 nan 8.380 nan 0.000 0.437 316 K N 0.123 120.609 120.400 0.143 0.000 2.478 316 K HA 0.160 5.628 4.320 1.913 0.000 0.205 316 K C 0.008 176.684 176.600 0.126 0.000 1.033 316 K CA -0.128 56.193 56.287 0.057 0.000 1.091 316 K CB 1.164 33.598 32.500 -0.110 0.000 0.844 316 K HN -0.007 nan 8.250 nan 0.000 0.507 317 V N -1.292 118.770 119.914 0.246 0.000 3.211 317 V HA 0.371 5.639 4.120 1.913 0.000 0.319 317 V C -0.398 175.811 176.094 0.192 0.000 1.096 317 V CA -1.150 61.308 62.300 0.263 0.000 1.029 317 V CB 1.310 33.356 31.823 0.370 0.000 1.137 317 V HN 0.224 nan 8.190 nan 0.000 0.453 318 D N 0.649 121.149 120.400 0.167 0.000 2.341 318 D HA 0.346 6.134 4.640 1.913 0.000 0.245 318 D C -1.936 174.467 176.300 0.172 0.000 1.106 318 D CA -1.420 52.666 54.000 0.143 0.000 0.905 318 D CB 1.184 42.052 40.800 0.114 0.000 1.202 318 D HN 0.321 nan 8.370 nan 0.000 0.426 319 P HA -0.223 nan 4.420 nan 0.000 0.216 319 P C 0.863 178.254 177.300 0.152 0.000 1.154 319 P CA 1.246 64.431 63.100 0.141 0.000 0.865 319 P CB -0.159 31.613 31.700 0.119 0.000 0.789 320 Y N 0.796 121.132 120.300 0.060 0.000 2.114 320 Y HA -0.207 5.491 4.550 1.914 0.000 0.284 320 Y C 2.310 178.243 175.900 0.055 0.000 1.143 320 Y CA 1.709 59.837 58.100 0.047 0.000 1.135 320 Y CB -0.552 37.930 38.460 0.036 0.000 0.980 320 Y HN -0.051 nan 8.280 nan 0.000 0.499 321 E N -0.108 120.199 120.200 0.177 0.000 2.097 321 E HA -0.316 5.182 4.350 1.913 0.000 0.196 321 E C 2.336 178.976 176.600 0.066 0.000 1.000 321 E CA 1.406 57.865 56.400 0.099 0.000 0.804 321 E CB -0.259 29.535 29.700 0.157 0.000 0.740 321 E HN 0.410 nan 8.360 nan 0.000 0.454 322 R N 0.839 121.423 120.500 0.140 0.000 2.073 322 R HA -0.163 5.325 4.340 1.913 0.000 0.234 322 R C 1.794 178.032 176.300 -0.104 0.000 1.134 322 R CA 1.425 57.606 56.100 0.135 0.000 0.952 322 R CB 0.085 30.507 30.300 0.203 0.000 0.850 322 R HN 0.101 nan 8.270 nan 0.000 0.433 323 E N -0.009 120.122 120.200 -0.113 0.000 2.435 323 E HA -0.100 5.398 4.350 1.913 0.000 0.195 323 E C 1.874 178.341 176.600 -0.222 0.000 1.029 323 E CA 0.418 56.722 56.400 -0.161 0.000 0.865 323 E CB 0.237 29.867 29.700 -0.117 0.000 0.833 323 E HN 0.399 nan 8.360 nan 0.000 0.510 324 Q N -0.108 119.517 119.800 -0.293 0.000 2.212 324 Q HA 0.097 5.585 4.340 1.913 0.000 0.199 324 Q C 2.212 178.146 176.000 -0.110 0.000 0.950 324 Q CA 0.650 56.299 55.803 -0.256 0.000 0.863 324 Q CB 0.325 28.866 28.738 -0.328 0.000 0.944 324 Q HN 0.329 nan 8.270 nan 0.000 0.465 325 L N -0.807 120.337 121.223 -0.131 0.000 2.445 325 L HA 0.220 5.708 4.340 1.913 0.000 0.207 325 L C 1.272 178.062 176.870 -0.134 0.000 1.053 325 L CA -0.120 54.668 54.840 -0.087 0.000 0.841 325 L CB 0.270 42.149 42.059 -0.299 0.000 1.074 325 L HN -0.045 nan 8.230 nan 0.000 0.479 326 R N 1.354 121.535 120.500 -0.531 0.000 2.340 326 R HA 0.403 5.890 4.340 1.913 0.000 0.300 326 R C -1.358 174.791 176.300 -0.251 0.000 1.069 326 R CA -0.080 55.615 56.100 -0.675 0.000 0.984 326 R CB 1.158 30.637 30.300 -1.369 0.000 1.003 326 R HN -0.135 nan 8.270 nan 0.000 0.459 327 V N 5.618 125.478 119.914 -0.091 0.000 2.380 327 V HA 0.211 5.479 4.120 1.913 0.000 0.286 327 V C -0.457 175.632 176.094 -0.009 0.000 1.015 327 V CA -0.853 61.429 62.300 -0.031 0.000 0.834 327 V CB 1.515 33.356 31.823 0.029 0.000 1.009 327 V HN 0.757 nan 8.190 nan 0.000 0.428 328 K N 5.785 126.165 120.400 -0.032 0.000 2.228 328 K HA 0.573 6.041 4.320 1.913 0.000 0.284 328 K C -0.534 176.083 176.600 0.029 0.000 1.088 328 K CA 0.273 56.562 56.287 0.004 0.000 0.941 328 K CB 0.294 32.788 32.500 -0.010 0.000 1.158 328 K HN 0.571 nan 8.250 nan 0.000 0.438 329 M N 2.352 121.986 119.600 0.058 0.000 2.319 329 M HA 0.013 5.641 4.480 1.913 0.000 0.265 329 M C -1.399 174.956 176.300 0.091 0.000 1.038 329 M CA -0.650 54.686 55.300 0.061 0.000 0.946 329 M CB 1.993 34.623 32.600 0.050 0.000 1.984 329 M HN 0.334 nan 8.290 nan 0.000 0.482 330 E N 2.820 123.072 120.200 0.087 0.000 1.833 330 E HA 0.036 5.534 4.350 1.913 0.000 0.258 330 E C -0.130 176.536 176.600 0.111 0.000 1.257 330 E CA 0.664 57.129 56.400 0.109 0.000 1.003 330 E CB 0.109 29.862 29.700 0.089 0.000 1.068 330 E HN 0.491 nan 8.360 nan 0.000 0.422 331 D N 2.221 122.700 120.400 0.131 0.000 2.503 331 D HA 0.184 5.972 4.640 1.913 0.000 0.218 331 D C 1.264 177.645 176.300 0.135 0.000 1.183 331 D CA 0.214 54.279 54.000 0.109 0.000 0.827 331 D CB 0.122 40.968 40.800 0.078 0.000 1.034 331 D HN 0.438 nan 8.370 nan 0.000 0.510 332 G N 0.518 109.443 108.800 0.209 0.000 2.267 332 G HA2 -0.334 4.774 3.960 1.913 0.000 0.257 332 G HA3 -0.334 4.774 3.960 1.913 0.000 0.257 332 G C 0.091 175.173 174.900 0.303 0.000 0.998 332 G CA 0.314 45.576 45.100 0.271 0.000 0.620 332 G HN 0.568 nan 8.290 nan 0.000 0.529 333 E N 0.229 120.542 120.200 0.188 0.000 2.197 333 E HA 0.654 6.152 4.350 1.913 0.000 0.281 333 E C -0.152 176.527 176.600 0.133 0.000 0.995 333 E CA -1.046 55.361 56.400 0.010 0.000 0.808 333 E CB 0.472 30.135 29.700 -0.063 0.000 1.093 333 E HN 0.637 nan 8.360 nan 0.000 0.394 334 F N 1.003 120.965 119.950 0.020 0.000 2.686 334 F HA 0.583 6.258 4.527 1.913 0.000 0.311 334 F C -1.759 174.041 175.800 -0.001 0.000 1.128 334 F CA -1.463 56.617 58.000 0.133 0.000 0.946 334 F CB 0.536 39.733 39.000 0.329 0.000 1.336 334 F HN 0.271 nan 8.300 nan 0.000 0.457 335 W N 2.399 124.035 121.300 0.560 0.000 2.376 335 W HA 0.774 6.584 4.660 1.915 0.000 0.322 335 W C -0.446 176.382 176.519 0.514 0.000 1.160 335 W CA -0.608 56.996 57.345 0.432 0.000 1.218 335 W CB 1.449 31.218 29.460 0.515 0.000 1.205 335 W HN 0.364 nan 8.180 nan 0.000 0.559 336 M N 2.054 121.909 119.600 0.424 0.000 2.662 336 M HA 0.336 5.963 4.480 1.913 0.000 0.310 336 M C 0.307 176.691 176.300 0.140 0.000 1.204 336 M CA -1.048 54.397 55.300 0.242 0.000 0.891 336 M CB 2.020 34.555 32.600 -0.109 0.000 1.732 336 M HN 0.462 nan 8.290 nan 0.000 0.467 337 S N 0.446 116.224 115.700 0.129 0.000 2.568 337 S HA 0.076 5.694 4.470 1.913 0.000 0.282 337 S C 0.703 175.349 174.600 0.076 0.000 1.338 337 S CA -0.403 57.778 58.200 -0.032 0.000 1.045 337 S CB 0.331 63.568 63.200 0.060 0.000 0.873 337 S HN 0.688 nan 8.310 nan 0.000 0.516 338 F N 2.678 122.568 119.950 -0.101 0.000 2.154 338 F HA -0.100 5.574 4.527 1.912 0.000 0.301 338 F C 2.556 178.414 175.800 0.097 0.000 1.087 338 F CA 1.842 59.838 58.000 -0.006 0.000 1.274 338 F CB -0.253 38.665 39.000 -0.137 0.000 1.009 338 F HN 0.733 nan 8.300 nan 0.000 0.485 339 R N 0.126 120.652 120.500 0.044 0.000 2.083 339 R HA -0.178 5.310 4.340 1.913 0.000 0.237 339 R C 1.911 178.193 176.300 -0.030 0.000 1.137 339 R CA 1.990 58.086 56.100 -0.007 0.000 0.951 339 R CB -0.484 29.851 30.300 0.058 0.000 0.851 339 R HN 0.263 nan 8.270 nan 0.000 0.434 340 D N -0.313 120.106 120.400 0.031 0.000 2.117 340 D HA -0.171 5.617 4.640 1.913 0.000 0.198 340 D C 1.526 177.788 176.300 -0.063 0.000 0.982 340 D CA 0.948 54.963 54.000 0.025 0.000 0.828 340 D CB -0.385 40.482 40.800 0.111 0.000 0.967 340 D HN 0.165 nan 8.370 nan 0.000 0.464 341 F N 1.998 121.811 119.950 -0.228 0.000 2.065 341 F HA -0.235 5.440 4.527 1.913 0.000 0.298 341 F C 2.125 177.815 175.800 -0.184 0.000 1.112 341 F CA 1.656 59.520 58.000 -0.227 0.000 1.212 341 F CB -0.276 38.537 39.000 -0.311 0.000 0.975 341 F HN -0.015 nan 8.300 nan 0.000 0.476 342 I N -1.362 118.963 120.570 -0.409 0.000 2.830 342 I HA -0.077 5.240 4.170 1.913 0.000 0.263 342 I C 2.433 178.391 176.117 -0.264 0.000 1.230 342 I CA 1.104 62.128 61.300 -0.459 0.000 1.480 342 I CB -0.690 37.054 38.000 -0.427 0.000 1.095 342 I HN 0.185 nan 8.210 nan 0.000 0.455 343 R N 1.091 121.484 120.500 -0.179 0.000 2.080 343 R HA -0.044 5.444 4.340 1.913 0.000 0.222 343 R C 2.168 178.401 176.300 -0.112 0.000 1.107 343 R CA 0.986 57.026 56.100 -0.100 0.000 0.980 343 R CB 0.108 30.388 30.300 -0.034 0.000 0.879 343 R HN 0.359 nan 8.270 nan 0.000 0.439 344 E N -0.126 119.994 120.200 -0.134 0.000 2.051 344 E HA -0.052 5.446 4.350 1.913 0.000 0.189 344 E C 0.193 176.591 176.600 -0.336 0.000 0.979 344 E CA 0.732 57.020 56.400 -0.186 0.000 0.803 344 E CB -0.048 29.532 29.700 -0.199 0.000 0.761 344 E HN 0.099 nan 8.360 nan 0.000 0.451 345 F N 0.800 120.494 119.950 -0.427 0.000 2.370 345 F HA 0.071 5.745 4.527 1.913 0.000 0.324 345 F C 1.894 177.502 175.800 -0.320 0.000 1.116 345 F CA 0.170 57.918 58.000 -0.419 0.000 1.123 345 F CB 1.207 39.797 39.000 -0.684 0.000 1.238 345 F HN -0.144 nan 8.300 nan 0.000 0.536 346 T N -2.553 111.985 114.554 -0.028 0.000 2.969 346 T HA 0.208 5.706 4.350 1.913 0.000 0.250 346 T C 0.179 174.942 174.700 0.105 0.000 1.021 346 T CA -0.149 61.955 62.100 0.006 0.000 1.003 346 T CB 0.114 68.983 68.868 0.001 0.000 1.040 346 T HN 0.431 nan 8.240 nan 0.000 0.492 347 K N 0.473 120.959 120.400 0.144 0.000 2.513 347 K HA 0.624 6.092 4.320 1.913 0.000 0.251 347 K C -2.207 174.553 176.600 0.267 0.000 0.939 347 K CA -1.081 55.362 56.287 0.260 0.000 0.793 347 K CB 2.293 34.918 32.500 0.208 0.000 1.241 347 K HN 0.177 nan 8.250 nan 0.000 0.431 348 L N 2.923 124.364 121.223 0.363 0.000 2.362 348 L HA 0.484 5.972 4.340 1.913 0.000 0.275 348 L C -1.362 175.784 176.870 0.461 0.000 0.998 348 L CA 0.035 55.105 54.840 0.384 0.000 0.820 348 L CB 1.823 44.116 42.059 0.390 0.000 1.270 348 L HN 0.653 nan 8.230 nan 0.000 0.415 349 E N 6.116 126.555 120.200 0.398 0.000 2.171 349 E HA 0.552 6.050 4.350 1.913 0.000 0.271 349 E C -1.165 175.698 176.600 0.440 0.000 0.916 349 E CA -0.457 56.199 56.400 0.426 0.000 0.774 349 E CB 2.343 32.254 29.700 0.352 0.000 1.128 349 E HN 0.508 nan 8.360 nan 0.000 0.403 350 I N 2.170 122.959 120.570 0.365 0.000 2.466 350 I HA 0.266 5.584 4.170 1.913 0.000 0.289 350 I C -0.724 175.474 176.117 0.135 0.000 1.026 350 I CA -1.007 60.416 61.300 0.205 0.000 1.078 350 I CB 1.717 39.836 38.000 0.199 0.000 1.249 350 I HN 0.553 nan 8.210 nan 0.000 0.429 351 C N 6.200 125.462 119.300 -0.065 0.000 2.271 351 C HA 0.477 6.085 4.460 1.913 0.000 0.323 351 C C -0.157 174.766 174.990 -0.111 0.000 1.245 351 C CA -0.524 58.458 59.018 -0.059 0.000 1.548 351 C CB -0.585 27.099 27.740 -0.092 0.000 2.214 351 C HN 0.800 nan 8.230 nan 0.000 0.477 352 N N 5.839 124.513 118.700 -0.044 0.000 2.438 352 N HA 0.596 6.484 4.740 1.913 0.000 0.282 352 N C 0.107 175.588 175.510 -0.049 0.000 1.037 352 N CA -0.669 52.351 53.050 -0.050 0.000 0.942 352 N CB 1.012 39.484 38.487 -0.026 0.000 1.136 352 N HN 0.583 nan 8.380 nan 0.000 0.481 353 L N -0.638 120.554 121.223 -0.053 0.000 2.805 353 L HA 0.661 6.149 4.340 1.913 0.000 0.242 353 L C 0.637 177.486 176.870 -0.036 0.000 1.180 353 L CA -0.506 54.309 54.840 -0.042 0.000 1.001 353 L CB -0.873 41.171 42.059 -0.025 0.000 1.864 353 L HN 0.306 nan 8.230 nan 0.000 0.551 354 T N 0.000 114.537 114.554 -0.028 0.000 3.816 354 T HA 0.000 5.498 4.350 1.913 0.000 0.228 354 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 354 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658