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 2qg7_1_A DATA FIRST_RESID 50 DATA SEQUENCE YPITESNLRI LEGEDRSEKA KELLKKYVSN VFENEKTLYI YCKYVMLHYG DATA SEQUENCE KDLVNPNEVD SLEFQIINGX XTNILIKVKD MSKQAKYLIR LYGPXTDEII DATA SEQUENCE NREREKKISC ILYNKNIAKK IYVFFTNGRI EEFMDGYALS REDIKNPKFQ DATA SEQUENCE KLIAKNLKLL HDIKLNENLY KELQVTQKVP GTRPSFLWNT IWKYFHLLNE DATA SEQUENCE ERKKICSFDA KANILKLIDF DVLRDSIVEV ESLCKRENSP IVLCHCDLLS DATA SEQUENCE SNIINTVGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXEGDSISF DATA SEQUENCE IDFEYSCPME RAYDIANHFN EYAGFNCDWD LTPSKEEEYH FIMHYLGTDD DATA SEQUENCE EELINQLIRE IQPFYICSHI NWGLWSLLQG MHSXXXFDFI NYGMTRLTAS DATA SEQUENCE CLPIFRSKV 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.886 175.900 -0.024 0.000 1.272 50 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 50 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 51 P HA 0.291 nan 4.420 nan 0.000 0.271 51 P C -0.831 176.326 177.300 -0.238 0.000 1.216 51 P CA 0.383 63.266 63.100 -0.361 0.000 0.776 51 P CB 0.742 32.331 31.700 -0.187 0.000 0.881 52 I N 1.932 122.304 120.570 -0.329 0.000 2.662 52 I HA 0.013 4.182 4.170 -0.001 0.000 0.285 52 I C 1.249 177.276 176.117 -0.149 0.000 1.161 52 I CA 0.333 61.454 61.300 -0.298 0.000 1.415 52 I CB -0.271 37.478 38.000 -0.418 0.000 1.385 52 I HN 0.429 nan 8.210 nan 0.000 0.552 53 T N 0.939 115.402 114.554 -0.151 0.000 2.944 53 T HA 0.218 4.567 4.350 -0.001 0.000 0.284 53 T C 0.870 175.533 174.700 -0.061 0.000 1.010 53 T CA -0.811 61.245 62.100 -0.073 0.000 1.025 53 T CB 2.006 70.846 68.868 -0.046 0.000 1.079 53 T HN 0.699 nan 8.240 nan 0.000 0.516 54 E N 0.649 120.832 120.200 -0.029 0.000 2.085 54 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 54 E C 1.969 178.567 176.600 -0.003 0.000 0.994 54 E CA 1.465 57.856 56.400 -0.016 0.000 0.801 54 E CB -0.220 29.473 29.700 -0.012 0.000 0.743 54 E HN 0.711 nan 8.360 nan 0.000 0.453 55 S N 0.550 116.246 115.700 -0.006 0.000 2.402 55 S HA -0.110 4.359 4.470 -0.001 0.000 0.229 55 S C 1.502 176.106 174.600 0.006 0.000 1.021 55 S CA 1.105 59.310 58.200 0.008 0.000 0.974 55 S CB -0.372 62.835 63.200 0.013 0.000 0.800 55 S HN 0.371 nan 8.310 nan 0.000 0.484 56 N N 1.124 119.795 118.700 -0.047 0.000 2.205 56 N HA -0.041 4.698 4.740 -0.001 0.000 0.186 56 N C 0.961 176.445 175.510 -0.043 0.000 1.015 56 N CA 0.978 53.966 53.050 -0.103 0.000 0.862 56 N CB -0.195 38.024 38.487 -0.445 0.000 0.986 56 N HN 0.332 nan 8.380 nan 0.000 0.429 57 L N 0.087 121.310 121.223 -0.000 0.000 2.667 57 L HA 0.211 4.551 4.340 -0.001 0.000 0.232 57 L C 0.486 177.464 176.870 0.179 0.000 1.138 57 L CA -0.338 54.596 54.840 0.157 0.000 0.921 57 L CB 0.120 42.346 42.059 0.278 0.000 1.180 57 L HN 0.025 nan 8.230 nan 0.000 0.487 58 R N 1.691 122.251 120.500 0.101 0.000 2.502 58 R HA 0.192 4.531 4.340 -0.001 0.000 0.292 58 R C -0.520 175.820 176.300 0.066 0.000 0.998 58 R CA 0.330 56.481 56.100 0.085 0.000 1.056 58 R CB 0.344 30.677 30.300 0.054 0.000 0.939 58 R HN 0.148 nan 8.270 nan 0.000 0.411 59 I N 6.481 127.090 120.570 0.065 0.000 2.330 59 I HA 0.163 4.332 4.170 -0.001 0.000 0.289 59 I C -0.086 176.042 176.117 0.019 0.000 1.001 59 I CA -0.579 60.731 61.300 0.017 0.000 1.193 59 I CB 1.323 39.319 38.000 -0.008 0.000 1.345 59 I HN 0.442 nan 8.210 nan 0.000 0.461 60 L N 5.494 126.722 121.223 0.007 0.000 2.417 60 L HA 0.207 4.546 4.340 -0.001 0.000 0.268 60 L C 0.764 177.636 176.870 0.003 0.000 1.158 60 L CA -0.250 54.596 54.840 0.009 0.000 0.819 60 L CB 0.493 42.556 42.059 0.007 0.000 1.112 60 L HN 0.574 nan 8.230 nan 0.000 0.458 61 E N 1.328 121.532 120.200 0.007 0.000 2.529 61 E HA 0.105 4.454 4.350 -0.001 0.000 0.259 61 E C 0.975 177.575 176.600 -0.001 0.000 0.966 61 E CA 1.114 57.517 56.400 0.004 0.000 0.937 61 E CB 0.258 29.962 29.700 0.006 0.000 0.923 61 E HN 0.754 nan 8.360 nan 0.000 0.468 62 G N 3.416 112.214 108.800 -0.004 0.000 2.176 62 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.253 62 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.253 62 G C -0.274 174.618 174.900 -0.013 0.000 0.979 62 G CA 0.320 45.416 45.100 -0.007 0.000 0.641 62 G HN 0.572 nan 8.290 nan 0.000 0.530 63 E N 0.476 120.666 120.200 -0.017 0.000 2.191 63 E HA 0.435 4.784 4.350 -0.001 0.000 0.274 63 E C -0.908 175.670 176.600 -0.036 0.000 0.948 63 E CA -0.934 55.449 56.400 -0.028 0.000 0.802 63 E CB 1.399 31.080 29.700 -0.031 0.000 1.137 63 E HN 0.151 nan 8.360 nan 0.000 0.397 64 D N 1.949 122.322 120.400 -0.044 0.000 2.389 64 D HA -0.053 4.586 4.640 -0.001 0.000 0.263 64 D C 1.031 177.285 176.300 -0.076 0.000 1.255 64 D CA 0.371 54.340 54.000 -0.052 0.000 0.914 64 D CB 0.539 41.307 40.800 -0.052 0.000 1.116 64 D HN 0.334 nan 8.370 nan 0.000 0.502 65 R N 2.428 122.887 120.500 -0.068 0.000 2.083 65 R HA -0.143 4.197 4.340 -0.001 0.000 0.237 65 R C 1.684 177.898 176.300 -0.143 0.000 1.137 65 R CA 1.299 57.343 56.100 -0.093 0.000 0.951 65 R CB -0.144 30.132 30.300 -0.040 0.000 0.851 65 R HN 0.442 nan 8.270 nan 0.000 0.434 66 S N 0.738 116.375 115.700 -0.106 0.000 2.368 66 S HA -0.193 4.276 4.470 -0.001 0.000 0.225 66 S C 1.672 176.169 174.600 -0.172 0.000 1.030 66 S CA 1.886 60.016 58.200 -0.118 0.000 0.999 66 S CB -0.133 63.024 63.200 -0.071 0.000 0.844 66 S HN 0.597 nan 8.310 nan 0.000 0.459 67 E N 0.964 121.074 120.200 -0.150 0.000 2.112 67 E HA -0.002 4.347 4.350 -0.001 0.000 0.190 67 E C 2.005 178.487 176.600 -0.198 0.000 0.979 67 E CA 0.715 57.016 56.400 -0.165 0.000 0.814 67 E CB -0.146 29.487 29.700 -0.113 0.000 0.762 67 E HN 0.089 nan 8.360 nan 0.000 0.460 68 K N 0.553 120.836 120.400 -0.194 0.000 2.211 68 K HA 0.041 4.361 4.320 -0.001 0.000 0.203 68 K C 1.976 178.385 176.600 -0.318 0.000 1.050 68 K CA 1.069 57.232 56.287 -0.206 0.000 0.945 68 K CB -0.053 32.343 32.500 -0.173 0.000 0.732 68 K HN 0.273 nan 8.250 nan 0.000 0.451 69 A N 0.866 123.422 122.820 -0.439 0.000 1.935 69 A HA -0.093 4.226 4.320 -0.001 0.000 0.214 69 A C 2.074 179.386 177.584 -0.454 0.000 1.178 69 A CA 1.146 52.794 52.037 -0.648 0.000 0.640 69 A CB -0.241 18.335 19.000 -0.706 0.000 0.825 69 A HN 0.240 nan 8.150 nan 0.000 0.447 70 K N 0.107 120.225 120.400 -0.469 0.000 2.063 70 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 70 K C 1.832 178.217 176.600 -0.358 0.000 1.048 70 K CA 1.825 57.737 56.287 -0.625 0.000 0.928 70 K CB -0.157 31.946 32.500 -0.662 0.000 0.713 70 K HN 0.627 nan 8.250 nan 0.000 0.442 71 E N 0.312 120.367 120.200 -0.242 0.000 2.072 71 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 71 E C 1.999 178.557 176.600 -0.069 0.000 0.985 71 E CA 1.084 57.403 56.400 -0.136 0.000 0.801 71 E CB -0.008 29.628 29.700 -0.108 0.000 0.750 71 E HN 0.297 nan 8.360 nan 0.000 0.452 72 L N 0.550 121.738 121.223 -0.057 0.000 2.291 72 L HA -0.108 4.231 4.340 -0.001 0.000 0.214 72 L C 2.178 179.203 176.870 0.258 0.000 1.120 72 L CA 0.493 55.417 54.840 0.140 0.000 0.799 72 L CB -0.102 42.036 42.059 0.133 0.000 0.925 72 L HN 0.138 nan 8.230 nan 0.000 0.446 73 L N -0.733 120.544 121.223 0.089 0.000 2.270 73 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 73 L C 2.343 179.360 176.870 0.245 0.000 1.104 73 L CA 0.904 55.852 54.840 0.180 0.000 0.804 73 L CB -0.168 41.888 42.059 -0.005 0.000 0.937 73 L HN 0.157 nan 8.230 nan 0.000 0.450 74 K N -0.010 120.460 120.400 0.116 0.000 2.167 74 K HA -0.129 4.190 4.320 -0.001 0.000 0.203 74 K C 2.067 178.693 176.600 0.044 0.000 1.052 74 K CA 0.748 57.095 56.287 0.101 0.000 0.956 74 K CB 0.098 32.618 32.500 0.034 0.000 0.735 74 K HN 0.087 nan 8.250 nan 0.000 0.451 75 K N 0.143 120.522 120.400 -0.035 0.000 2.167 75 K HA -0.034 4.285 4.320 -0.001 0.000 0.203 75 K C -0.358 175.993 176.600 -0.415 0.000 1.052 75 K CA 0.828 56.951 56.287 -0.273 0.000 0.956 75 K CB 0.330 32.568 32.500 -0.437 0.000 0.735 75 K HN 0.034 nan 8.250 nan 0.000 0.451 76 Y N 0.645 121.036 120.300 0.152 0.000 2.555 76 Y HA 0.166 4.715 4.550 -0.001 0.000 0.326 76 Y C 0.287 176.282 175.900 0.158 0.000 0.984 76 Y CA -0.994 57.179 58.100 0.121 0.000 1.298 76 Y CB 1.831 40.381 38.460 0.149 0.000 1.094 76 Y HN -0.136 nan 8.280 nan 0.000 0.500 77 V N -2.251 117.773 119.914 0.183 0.000 3.432 77 V HA 0.041 4.161 4.120 -0.001 0.000 0.298 77 V C 1.350 177.473 176.094 0.048 0.000 1.464 77 V CA 0.716 63.121 62.300 0.175 0.000 1.046 77 V CB 0.459 32.398 31.823 0.193 0.000 0.887 77 V HN 0.622 nan 8.190 nan 0.000 0.441 78 S N 0.768 116.435 115.700 -0.055 0.000 2.447 78 S HA -0.120 4.349 4.470 -0.001 0.000 0.233 78 S C 1.123 175.592 174.600 -0.217 0.000 1.006 78 S CA 0.931 59.062 58.200 -0.114 0.000 0.957 78 S CB -0.717 62.389 63.200 -0.157 0.000 0.773 78 S HN 0.691 nan 8.310 nan 0.000 0.507 79 N N 0.008 118.455 118.700 -0.420 0.000 2.776 79 N HA -0.126 4.613 4.740 -0.001 0.000 0.249 79 N C -0.762 174.300 175.510 -0.747 0.000 1.111 79 N CA 0.906 53.625 53.050 -0.552 0.000 0.711 79 N CB -1.853 36.591 38.487 -0.071 0.000 1.065 79 N HN 0.520 nan 8.380 nan 0.000 0.556 80 V N 0.800 120.131 119.914 -0.972 0.000 2.378 80 V HA 0.720 4.839 4.120 -0.001 0.000 0.288 80 V C -0.751 174.830 176.094 -0.856 0.000 1.016 80 V CA -0.622 61.262 62.300 -0.694 0.000 0.840 80 V CB 0.733 32.238 31.823 -0.529 0.000 0.994 80 V HN 0.109 nan 8.190 nan 0.000 0.431 81 F N 4.014 123.838 119.950 -0.210 0.000 2.577 81 F HA 0.482 5.008 4.527 -0.001 0.000 0.318 81 F C 1.282 176.986 175.800 -0.159 0.000 1.065 81 F CA -0.599 57.277 58.000 -0.206 0.000 0.929 81 F CB 2.027 40.897 39.000 -0.217 0.000 1.237 81 F HN 0.640 nan 8.300 nan 0.000 0.468 82 E N 0.643 120.867 120.200 0.040 0.000 2.106 82 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 82 E C -0.318 176.281 176.600 -0.001 0.000 0.984 82 E CA 1.187 57.589 56.400 0.002 0.000 0.806 82 E CB -0.223 29.472 29.700 -0.009 0.000 0.750 82 E HN 0.687 nan 8.360 nan 0.000 0.458 83 N N -0.970 117.719 118.700 -0.018 0.000 2.853 83 N HA 0.063 4.802 4.740 -0.001 0.000 0.258 83 N C -0.125 175.283 175.510 -0.170 0.000 1.444 83 N CA -0.700 52.309 53.050 -0.068 0.000 0.837 83 N CB 0.909 39.362 38.487 -0.057 0.000 1.489 83 N HN -0.070 nan 8.380 nan 0.000 0.529 84 E N -0.028 120.035 120.200 -0.230 0.000 2.118 84 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 84 E C 1.196 177.403 176.600 -0.655 0.000 0.992 84 E CA 1.308 57.418 56.400 -0.482 0.000 0.804 84 E CB 0.079 29.578 29.700 -0.336 0.000 0.741 84 E HN 0.593 nan 8.360 nan 0.000 0.458 85 K N -0.343 119.880 120.400 -0.296 0.000 2.032 85 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 85 K C 2.013 178.487 176.600 -0.209 0.000 1.048 85 K CA 1.921 58.112 56.287 -0.160 0.000 0.927 85 K CB -0.056 32.411 32.500 -0.054 0.000 0.712 85 K HN 0.082 nan 8.250 nan 0.000 0.441 86 T N 1.970 116.395 114.554 -0.215 0.000 2.777 86 T HA -0.151 4.198 4.350 -0.001 0.000 0.266 86 T C 1.682 176.126 174.700 -0.427 0.000 1.040 86 T CA 1.173 63.158 62.100 -0.192 0.000 1.141 86 T CB -0.272 68.563 68.868 -0.054 0.000 0.868 86 T HN 0.187 nan 8.240 nan 0.000 0.444 87 L N 0.686 121.470 121.223 -0.731 0.000 2.021 87 L HA -0.187 4.152 4.340 -0.001 0.000 0.215 87 L C 2.072 178.518 176.870 -0.707 0.000 1.074 87 L CA 1.836 55.972 54.840 -1.173 0.000 0.760 87 L CB -0.909 40.571 42.059 -0.965 0.000 0.889 87 L HN 0.430 nan 8.230 nan 0.000 0.433 88 Y N -1.252 118.757 120.300 -0.485 0.000 2.314 88 Y HA -0.141 4.408 4.550 -0.001 0.000 0.293 88 Y C 2.449 177.938 175.900 -0.684 0.000 1.129 88 Y CA 0.625 58.354 58.100 -0.618 0.000 1.201 88 Y CB -0.185 38.057 38.460 -0.362 0.000 0.999 88 Y HN 0.189 nan 8.280 nan 0.000 0.541 89 I N -0.935 119.434 120.570 -0.336 0.000 2.286 89 I HA -0.349 3.821 4.170 -0.001 0.000 0.248 89 I C 2.226 177.885 176.117 -0.764 0.000 1.115 89 I CA 1.539 62.559 61.300 -0.466 0.000 1.392 89 I CB -0.378 37.440 38.000 -0.303 0.000 1.065 89 I HN 0.233 nan 8.210 nan 0.000 0.418 90 Y N 0.613 120.554 120.300 -0.599 0.000 2.220 90 Y HA -0.266 4.283 4.550 -0.001 0.000 0.291 90 Y C 2.706 178.400 175.900 -0.343 0.000 1.129 90 Y CA 1.410 59.276 58.100 -0.391 0.000 1.161 90 Y CB -0.351 37.997 38.460 -0.186 0.000 0.997 90 Y HN 0.165 nan 8.280 nan 0.000 0.522 91 C N 0.837 119.939 119.300 -0.330 0.000 2.411 91 C HA -0.188 4.271 4.460 -0.001 0.000 0.279 91 C C 2.745 177.487 174.990 -0.414 0.000 1.288 91 C CA 1.461 60.247 59.018 -0.388 0.000 1.764 91 C CB -1.023 26.332 27.740 -0.641 0.000 1.974 91 C HN 0.517 nan 8.230 nan 0.000 0.498 92 K N -0.184 119.880 120.400 -0.560 0.000 2.057 92 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 92 K C 1.853 178.426 176.600 -0.045 0.000 1.049 92 K CA 1.671 57.859 56.287 -0.164 0.000 0.931 92 K CB -0.227 32.165 32.500 -0.179 0.000 0.714 92 K HN 0.538 nan 8.250 nan 0.000 0.440 93 Y N 0.425 120.624 120.300 -0.168 0.000 2.263 93 Y HA -0.131 4.419 4.550 -0.001 0.000 0.292 93 Y C 2.343 178.103 175.900 -0.233 0.000 1.130 93 Y CA 0.065 58.041 58.100 -0.207 0.000 1.179 93 Y CB -1.022 37.266 38.460 -0.286 0.000 0.998 93 Y HN -0.189 nan 8.280 nan 0.000 0.532 94 V N -0.142 119.695 119.914 -0.129 0.000 2.282 94 V HA -0.363 3.757 4.120 -0.001 0.000 0.249 94 V C 2.394 178.490 176.094 0.003 0.000 1.057 94 V CA 1.946 64.201 62.300 -0.075 0.000 1.032 94 V CB -0.572 31.229 31.823 -0.037 0.000 0.645 94 V HN 0.316 nan 8.190 nan 0.000 0.447 95 M N -1.199 118.422 119.600 0.036 0.000 2.200 95 M HA -0.065 4.414 4.480 -0.001 0.000 0.265 95 M C 2.133 178.431 176.300 -0.004 0.000 1.066 95 M CA 1.524 56.844 55.300 0.035 0.000 1.127 95 M CB -1.343 31.317 32.600 0.099 0.000 1.379 95 M HN 0.377 nan 8.290 nan 0.000 0.420 96 L N -0.337 120.900 121.223 0.022 0.000 1.994 96 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 96 L C 2.595 179.447 176.870 -0.031 0.000 1.071 96 L CA 2.189 57.035 54.840 0.011 0.000 0.745 96 L CB -0.862 41.233 42.059 0.061 0.000 0.892 96 L HN 0.367 nan 8.230 nan 0.000 0.431 97 H N -2.181 116.763 119.070 -0.210 0.000 2.344 97 H HA -0.023 4.532 4.556 -0.001 0.000 0.307 97 H C 1.833 176.965 175.328 -0.326 0.000 1.057 97 H CA 1.927 57.766 56.048 -0.348 0.000 1.373 97 H CB -0.363 29.049 29.762 -0.584 0.000 1.421 97 H HN 0.430 nan 8.280 nan 0.000 0.532 98 Y N -0.789 119.288 120.300 -0.372 0.000 2.420 98 Y HA 0.192 4.742 4.550 -0.002 0.000 0.292 98 Y C 2.099 177.891 175.900 -0.179 0.000 1.119 98 Y CA 0.422 58.298 58.100 -0.372 0.000 1.229 98 Y CB 0.517 38.748 38.460 -0.381 0.000 1.026 98 Y HN 0.357 nan 8.280 nan 0.000 0.554 99 G N 0.713 109.504 108.800 -0.016 0.000 4.125 99 G HA2 0.076 4.035 3.960 -0.001 0.000 0.301 99 G HA3 0.076 4.035 3.960 -0.001 0.000 0.301 99 G C 0.900 175.736 174.900 -0.107 0.000 1.273 99 G CA -0.448 44.614 45.100 -0.063 0.000 1.095 99 G HN 0.396 nan 8.290 nan 0.000 0.582 100 K N -0.914 119.435 120.400 -0.085 0.000 2.418 100 K HA 0.094 4.413 4.320 -0.001 0.000 0.195 100 K C 0.242 176.802 176.600 -0.067 0.000 1.035 100 K CA 0.362 56.605 56.287 -0.074 0.000 1.003 100 K CB 0.438 32.903 32.500 -0.060 0.000 0.793 100 K HN -0.019 nan 8.250 nan 0.000 0.494 101 D N 0.789 121.149 120.400 -0.067 0.000 2.340 101 D HA 0.137 4.777 4.640 -0.001 0.000 0.217 101 D C 1.317 177.562 176.300 -0.093 0.000 1.081 101 D CA 0.292 54.258 54.000 -0.056 0.000 0.842 101 D CB 0.470 41.256 40.800 -0.023 0.000 0.934 101 D HN 0.248 nan 8.370 nan 0.000 0.511 102 L N -0.990 120.132 121.223 -0.169 0.000 2.663 102 L HA 0.224 4.563 4.340 -0.001 0.000 0.218 102 L C 0.313 177.036 176.870 -0.245 0.000 1.043 102 L CA 0.236 54.904 54.840 -0.287 0.000 0.876 102 L CB 0.900 42.592 42.059 -0.611 0.000 1.263 102 L HN -0.274 nan 8.230 nan 0.000 0.486 103 V N 0.910 120.684 119.914 -0.233 0.000 2.588 103 V HA 0.255 4.374 4.120 -0.001 0.000 0.304 103 V C -0.372 175.669 176.094 -0.087 0.000 1.042 103 V CA -0.901 61.312 62.300 -0.145 0.000 0.877 103 V CB 1.896 33.618 31.823 -0.170 0.000 0.996 103 V HN 0.193 nan 8.190 nan 0.000 0.425 104 N N 5.614 124.282 118.700 -0.052 0.000 2.411 104 N HA 0.061 4.800 4.740 -0.001 0.000 0.261 104 N C -1.712 173.779 175.510 -0.032 0.000 1.248 104 N CA -0.865 52.163 53.050 -0.037 0.000 0.885 104 N CB 1.921 40.394 38.487 -0.025 0.000 1.062 104 N HN 0.320 nan 8.380 nan 0.000 0.471 105 P HA -0.097 nan 4.420 nan 0.000 0.218 105 P C 0.646 177.941 177.300 -0.009 0.000 1.146 105 P CA 1.052 64.141 63.100 -0.017 0.000 0.813 105 P CB 0.302 31.991 31.700 -0.017 0.000 0.778 106 N N -0.458 118.236 118.700 -0.011 0.000 2.459 106 N HA -0.085 4.654 4.740 -0.001 0.000 0.181 106 N C 0.678 176.182 175.510 -0.009 0.000 1.046 106 N CA 0.874 53.919 53.050 -0.008 0.000 0.904 106 N CB -0.185 38.296 38.487 -0.010 0.000 0.964 106 N HN 0.389 nan 8.380 nan 0.000 0.444 107 E N 0.361 120.553 120.200 -0.014 0.000 2.499 107 E HA 0.055 4.404 4.350 -0.001 0.000 0.207 107 E C 1.332 177.919 176.600 -0.021 0.000 1.034 107 E CA -0.175 56.214 56.400 -0.020 0.000 1.098 107 E CB 0.460 30.144 29.700 -0.026 0.000 1.148 107 E HN 0.134 nan 8.360 nan 0.000 0.447 108 V N -2.389 117.524 119.914 -0.001 0.000 2.788 108 V HA -0.083 4.036 4.120 -0.001 0.000 0.251 108 V C 1.247 177.359 176.094 0.030 0.000 1.068 108 V CA 0.999 63.312 62.300 0.022 0.000 1.090 108 V CB 0.004 31.861 31.823 0.057 0.000 0.710 108 V HN 0.060 nan 8.190 nan 0.000 0.467 109 D N 1.104 121.516 120.400 0.020 0.000 2.363 109 D HA 0.027 4.666 4.640 -0.001 0.000 0.226 109 D C 1.933 178.220 176.300 -0.021 0.000 1.020 109 D CA 1.189 55.199 54.000 0.017 0.000 0.892 109 D CB 0.269 41.081 40.800 0.020 0.000 0.900 109 D HN 0.546 nan 8.370 nan 0.000 0.531 110 S N -0.209 115.463 115.700 -0.047 0.000 2.556 110 S HA 0.159 4.628 4.470 -0.001 0.000 0.216 110 S C 0.943 175.456 174.600 -0.145 0.000 0.970 110 S CA -0.294 57.859 58.200 -0.078 0.000 0.912 110 S CB 0.685 63.848 63.200 -0.062 0.000 0.790 110 S HN 0.183 nan 8.310 nan 0.000 0.504 111 L N 2.629 123.731 121.223 -0.202 0.000 2.380 111 L HA 0.458 4.797 4.340 -0.001 0.000 0.273 111 L C 0.656 177.156 176.870 -0.618 0.000 1.138 111 L CA -0.368 54.217 54.840 -0.425 0.000 0.832 111 L CB 0.339 42.090 42.059 -0.513 0.000 1.124 111 L HN 0.229 nan 8.230 nan 0.000 0.454 112 E N 3.525 123.337 120.200 -0.647 0.000 2.202 112 E HA 0.661 5.010 4.350 -0.001 0.000 0.272 112 E C -1.369 174.720 176.600 -0.853 0.000 0.951 112 E CA -0.504 55.534 56.400 -0.603 0.000 0.813 112 E CB 1.572 31.078 29.700 -0.324 0.000 1.151 112 E HN 0.394 nan 8.360 nan 0.000 0.398 113 F N 0.507 120.244 119.950 -0.355 0.000 2.540 113 F HA 0.565 5.091 4.527 -0.001 0.000 0.317 113 F C 0.120 175.579 175.800 -0.568 0.000 1.104 113 F CA -0.906 56.806 58.000 -0.479 0.000 0.913 113 F CB 3.025 41.596 39.000 -0.714 0.000 1.170 113 F HN 0.423 nan 8.300 nan 0.000 0.450 114 Q N 3.357 123.111 119.800 -0.076 0.000 2.274 114 Q HA 0.433 4.772 4.340 -0.001 0.000 0.268 114 Q C -1.118 175.009 176.000 0.211 0.000 1.015 114 Q CA -0.570 55.256 55.803 0.038 0.000 0.775 114 Q CB 2.047 30.799 28.738 0.024 0.000 1.256 114 Q HN 0.779 nan 8.270 nan 0.000 0.442 115 I N 4.794 125.568 120.570 0.341 0.000 2.587 115 I HA 0.127 4.296 4.170 -0.001 0.000 0.284 115 I C -0.602 175.621 176.117 0.177 0.000 1.134 115 I CA -0.221 61.232 61.300 0.255 0.000 1.410 115 I CB 0.309 38.425 38.000 0.194 0.000 1.392 115 I HN 0.607 nan 8.210 nan 0.000 0.545 116 I N 7.818 128.489 120.570 0.169 0.000 2.352 116 I HA 0.083 4.252 4.170 -0.001 0.000 0.290 116 I C 0.460 176.646 176.117 0.115 0.000 1.036 116 I CA -0.050 61.339 61.300 0.148 0.000 1.336 116 I CB 0.486 38.589 38.000 0.172 0.000 1.407 116 I HN 0.565 nan 8.210 nan 0.000 0.497 117 N N 5.048 123.805 118.700 0.095 0.000 2.652 117 N HA 0.387 5.126 4.740 -0.001 0.000 0.259 117 N C 0.385 175.935 175.510 0.068 0.000 1.240 117 N CA -0.043 53.052 53.050 0.075 0.000 0.951 117 N CB 0.362 38.886 38.487 0.062 0.000 1.281 117 N HN 0.889 nan 8.380 nan 0.000 0.507 122 N N 1.341 120.120 118.700 0.131 0.000 3.116 122 N HA 0.609 5.349 4.740 -0.001 0.000 0.244 122 N C -1.668 173.923 175.510 0.134 0.000 1.485 122 N CA -1.144 52.000 53.050 0.156 0.000 0.884 122 N CB 0.708 39.324 38.487 0.213 0.000 1.415 122 N HN 0.506 nan 8.380 nan 0.000 0.524 123 I N 0.281 120.936 120.570 0.141 0.000 2.336 123 I HA 0.380 4.549 4.170 -0.001 0.000 0.292 123 I C -0.593 175.605 176.117 0.135 0.000 0.991 123 I CA -0.780 60.599 61.300 0.132 0.000 1.227 123 I CB 0.932 39.016 38.000 0.141 0.000 1.366 123 I HN 0.244 nan 8.210 nan 0.000 0.466 124 L N 7.365 128.669 121.223 0.135 0.000 2.287 124 L HA 0.547 4.886 4.340 -0.001 0.000 0.287 124 L C -0.773 176.206 176.870 0.181 0.000 1.022 124 L CA -0.585 54.346 54.840 0.152 0.000 0.814 124 L CB 1.485 43.628 42.059 0.140 0.000 1.217 124 L HN 0.478 nan 8.230 nan 0.000 0.420 125 I N 3.621 124.317 120.570 0.210 0.000 2.418 125 I HA 0.265 4.434 4.170 -0.001 0.000 0.287 125 I C 0.065 176.341 176.117 0.265 0.000 1.008 125 I CA -0.427 61.021 61.300 0.248 0.000 1.104 125 I CB 1.649 39.807 38.000 0.263 0.000 1.264 125 I HN 0.426 nan 8.210 nan 0.000 0.438 126 K N 5.693 126.230 120.400 0.229 0.000 2.379 126 K HA 0.424 4.743 4.320 -0.001 0.000 0.284 126 K C -1.080 175.554 176.600 0.056 0.000 1.044 126 K CA -0.146 56.217 56.287 0.127 0.000 0.974 126 K CB 0.643 33.159 32.500 0.027 0.000 0.962 126 K HN 0.480 nan 8.250 nan 0.000 0.474 127 V N 5.581 125.511 119.914 0.027 0.000 2.409 127 V HA 0.306 4.426 4.120 -0.001 0.000 0.291 127 V C -0.367 175.640 176.094 -0.144 0.000 1.020 127 V CA -0.791 61.487 62.300 -0.037 0.000 0.848 127 V CB 1.442 33.367 31.823 0.171 0.000 0.990 127 V HN 0.705 nan 8.190 nan 0.000 0.430 128 K N 2.665 122.899 120.400 -0.277 0.000 2.394 128 K HA 0.341 4.660 4.320 -0.001 0.000 0.260 128 K C -1.048 175.433 176.600 -0.199 0.000 0.967 128 K CA -0.731 55.419 56.287 -0.228 0.000 0.855 128 K CB 1.817 34.168 32.500 -0.249 0.000 1.101 128 K HN 0.653 nan 8.250 nan 0.000 0.433 129 D N 4.341 124.691 120.400 -0.083 0.000 2.352 129 D HA 0.058 4.697 4.640 -0.001 0.000 0.245 129 D C 0.924 177.176 176.300 -0.079 0.000 1.224 129 D CA -0.055 53.910 54.000 -0.058 0.000 0.879 129 D CB 0.888 41.717 40.800 0.048 0.000 1.057 129 D HN 0.357 nan 8.370 nan 0.000 0.491 130 M N 2.093 121.634 119.600 -0.099 0.000 2.388 130 M HA -0.099 4.380 4.480 -0.001 0.000 0.265 130 M C 2.078 178.341 176.300 -0.061 0.000 1.088 130 M CA 0.384 55.630 55.300 -0.089 0.000 1.134 130 M CB -1.060 31.481 32.600 -0.098 0.000 1.384 130 M HN 0.374 nan 8.290 nan 0.000 0.447 131 S N 1.382 117.051 115.700 -0.052 0.000 2.359 131 S HA -0.151 4.318 4.470 -0.001 0.000 0.222 131 S C 1.678 176.261 174.600 -0.029 0.000 1.038 131 S CA 1.429 59.607 58.200 -0.036 0.000 1.051 131 S CB 0.002 63.183 63.200 -0.030 0.000 0.944 131 S HN 0.493 nan 8.310 nan 0.000 0.433 132 K N 0.538 120.924 120.400 -0.022 0.000 2.397 132 K HA 0.236 4.555 4.320 -0.001 0.000 0.202 132 K C -0.206 176.378 176.600 -0.027 0.000 1.022 132 K CA -0.116 56.161 56.287 -0.016 0.000 1.141 132 K CB 0.213 32.715 32.500 0.002 0.000 0.857 132 K HN 0.444 nan 8.250 nan 0.000 0.514 133 Q N 0.330 120.105 119.800 -0.043 0.000 2.429 133 Q HA -0.217 4.122 4.340 -0.001 0.000 0.365 133 Q C -1.004 174.948 176.000 -0.080 0.000 1.384 133 Q CA 0.349 56.114 55.803 -0.062 0.000 1.089 133 Q CB -0.958 27.747 28.738 -0.054 0.000 1.264 133 Q HN 0.442 nan 8.270 nan 0.000 0.342 134 A N 1.948 124.710 122.820 -0.096 0.000 2.422 134 A HA 0.683 5.002 4.320 -0.001 0.000 0.302 134 A C -0.758 176.647 177.584 -0.297 0.000 1.041 134 A CA -0.813 51.115 52.037 -0.182 0.000 0.708 134 A CB 1.388 20.319 19.000 -0.115 0.000 1.257 134 A HN 0.249 nan 8.150 nan 0.000 0.414 135 K N 0.909 121.035 120.400 -0.457 0.000 2.156 135 K HA 0.702 5.021 4.320 -0.001 0.000 0.254 135 K C -1.663 174.566 176.600 -0.618 0.000 0.950 135 K CA -0.306 55.705 56.287 -0.460 0.000 0.849 135 K CB 1.683 33.854 32.500 -0.549 0.000 1.100 135 K HN 0.656 nan 8.250 nan 0.000 0.434 136 Y N 0.464 120.783 120.300 0.032 0.000 2.615 136 Y HA 0.483 5.032 4.550 -0.001 0.000 0.341 136 Y C -1.101 174.948 175.900 0.248 0.000 1.089 136 Y CA -1.234 56.991 58.100 0.208 0.000 1.049 136 Y CB 1.496 40.058 38.460 0.170 0.000 1.296 136 Y HN 0.304 nan 8.280 nan 0.000 0.470 137 L N 2.843 124.347 121.223 0.468 0.000 2.343 137 L HA 0.606 4.945 4.340 -0.001 0.000 0.278 137 L C -1.293 175.749 176.870 0.287 0.000 0.996 137 L CA -0.357 54.702 54.840 0.366 0.000 0.831 137 L CB 0.767 43.024 42.059 0.329 0.000 1.232 137 L HN 0.526 nan 8.230 nan 0.000 0.413 138 I N 4.955 125.687 120.570 0.271 0.000 2.352 138 I HA 0.335 4.504 4.170 -0.001 0.000 0.290 138 I C 0.313 176.525 176.117 0.158 0.000 1.036 138 I CA -0.157 61.281 61.300 0.229 0.000 1.336 138 I CB 0.686 38.844 38.000 0.264 0.000 1.407 138 I HN 0.558 nan 8.210 nan 0.000 0.497 139 R N 7.698 128.234 120.500 0.059 0.000 2.215 139 R HA 0.489 4.829 4.340 -0.001 0.000 0.336 139 R C -1.344 174.866 176.300 -0.151 0.000 0.996 139 R CA -0.599 55.499 56.100 -0.004 0.000 0.847 139 R CB 0.626 30.922 30.300 -0.007 0.000 1.127 139 R HN 0.638 nan 8.270 nan 0.000 0.465 140 L N 6.098 127.317 121.223 -0.007 0.000 2.262 140 L HA 0.329 4.668 4.340 -0.001 0.000 0.288 140 L C -0.559 176.340 176.870 0.049 0.000 1.035 140 L CA -1.005 53.833 54.840 -0.003 0.000 0.820 140 L CB 0.543 42.718 42.059 0.192 0.000 1.204 140 L HN 0.500 nan 8.230 nan 0.000 0.424 141 Y N 1.811 122.147 120.300 0.060 0.000 2.610 141 Y HA 0.160 4.709 4.550 -0.001 0.000 0.332 141 Y C 1.210 177.143 175.900 0.054 0.000 1.201 141 Y CA -0.500 57.628 58.100 0.046 0.000 1.465 141 Y CB 0.068 38.543 38.460 0.025 0.000 1.283 141 Y HN 0.567 nan 8.280 nan 0.000 0.563 142 G N 3.850 112.786 108.800 0.227 0.000 2.507 142 G HA2 0.478 4.438 3.960 -0.001 0.000 0.271 142 G HA3 0.478 4.438 3.960 -0.001 0.000 0.271 142 G C -2.488 172.474 174.900 0.103 0.000 1.189 142 G CA -1.259 43.920 45.100 0.132 0.000 0.859 142 G HN 0.380 nan 8.290 nan 0.000 0.542 146 D N 1.743 122.133 120.400 -0.016 0.000 2.228 146 D HA 0.506 5.145 4.640 -0.001 0.000 0.247 146 D C 0.877 177.176 176.300 -0.000 0.000 0.995 146 D CA -0.339 53.642 54.000 -0.032 0.000 0.903 146 D CB 1.585 42.313 40.800 -0.120 0.000 1.205 146 D HN 0.793 nan 8.370 nan 0.000 0.459 147 E N 0.984 121.187 120.200 0.005 0.000 2.438 147 E HA 0.049 4.398 4.350 -0.001 0.000 0.192 147 E C 1.163 177.793 176.600 0.049 0.000 1.110 147 E CA 0.261 56.672 56.400 0.019 0.000 0.893 147 E CB -1.132 28.578 29.700 0.017 0.000 0.990 147 E HN 0.517 nan 8.360 nan 0.000 0.490 148 I N -3.041 117.582 120.570 0.089 0.000 3.637 148 I HA 0.468 4.638 4.170 -0.001 0.000 0.342 148 I C -0.049 176.190 176.117 0.204 0.000 1.545 148 I CA -0.468 60.939 61.300 0.179 0.000 1.126 148 I CB 0.109 38.277 38.000 0.280 0.000 1.375 148 I HN -0.030 nan 8.210 nan 0.000 0.467 149 I N 1.453 122.068 120.570 0.075 0.000 2.418 149 I HA 0.298 4.467 4.170 -0.001 0.000 0.287 149 I C -0.260 175.832 176.117 -0.043 0.000 1.008 149 I CA -0.481 60.798 61.300 -0.036 0.000 1.104 149 I CB 1.552 39.461 38.000 -0.151 0.000 1.264 149 I HN 0.144 nan 8.210 nan 0.000 0.438 150 N N 6.164 124.843 118.700 -0.035 0.000 2.439 150 N HA 0.142 4.881 4.740 -0.001 0.000 0.243 150 N C 0.995 176.469 175.510 -0.060 0.000 1.088 150 N CA -0.136 52.898 53.050 -0.027 0.000 0.940 150 N CB 0.844 39.334 38.487 0.004 0.000 1.180 150 N HN 0.450 nan 8.380 nan 0.000 0.505 151 R N 2.627 123.090 120.500 -0.062 0.000 2.115 151 R HA -0.091 4.248 4.340 -0.001 0.000 0.230 151 R C 0.912 177.127 176.300 -0.142 0.000 1.111 151 R CA 1.143 57.203 56.100 -0.067 0.000 0.976 151 R CB -0.046 30.248 30.300 -0.010 0.000 0.870 151 R HN 0.554 nan 8.270 nan 0.000 0.445 152 E N 0.195 120.329 120.200 -0.110 0.000 2.106 152 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 152 E C 1.988 178.507 176.600 -0.135 0.000 0.984 152 E CA 0.698 57.018 56.400 -0.134 0.000 0.806 152 E CB -0.214 29.445 29.700 -0.068 0.000 0.750 152 E HN 0.130 nan 8.360 nan 0.000 0.458 153 R N 0.751 121.200 120.500 -0.084 0.000 2.081 153 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 153 R C 2.207 178.443 176.300 -0.106 0.000 1.131 153 R CA 1.528 57.584 56.100 -0.073 0.000 0.960 153 R CB -0.087 30.196 30.300 -0.028 0.000 0.856 153 R HN 0.267 nan 8.270 nan 0.000 0.436 154 E N 0.529 120.665 120.200 -0.107 0.000 2.077 154 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 154 E C 1.950 178.461 176.600 -0.149 0.000 0.989 154 E CA 1.307 57.668 56.400 -0.066 0.000 0.800 154 E CB 0.061 29.761 29.700 -0.001 0.000 0.746 154 E HN 0.178 nan 8.360 nan 0.000 0.452 155 K N 0.638 120.752 120.400 -0.477 0.000 2.032 155 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 155 K C 2.105 178.524 176.600 -0.302 0.000 1.048 155 K CA 1.700 57.507 56.287 -0.801 0.000 0.927 155 K CB 0.076 32.011 32.500 -0.942 0.000 0.712 155 K HN -0.017 nan 8.250 nan 0.000 0.441 156 K N 0.220 120.498 120.400 -0.204 0.000 2.026 156 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 156 K C 2.126 178.672 176.600 -0.090 0.000 1.048 156 K CA 1.628 57.844 56.287 -0.119 0.000 0.929 156 K CB -0.146 32.294 32.500 -0.099 0.000 0.713 156 K HN 0.159 nan 8.250 nan 0.000 0.439 157 I N 0.573 121.085 120.570 -0.097 0.000 2.315 157 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 157 I C 2.562 178.618 176.117 -0.100 0.000 1.117 157 I CA 0.811 62.052 61.300 -0.098 0.000 1.404 157 I CB -0.281 37.666 38.000 -0.087 0.000 1.071 157 I HN 0.119 nan 8.210 nan 0.000 0.419 158 S N -0.014 115.662 115.700 -0.041 0.000 2.387 158 S HA -0.235 4.234 4.470 -0.001 0.000 0.230 158 S C 2.206 176.861 174.600 0.093 0.000 1.035 158 S CA 1.847 60.074 58.200 0.046 0.000 1.014 158 S CB -0.356 63.026 63.200 0.303 0.000 0.836 158 S HN 0.544 nan 8.310 nan 0.000 0.466 159 C N 0.783 120.118 119.300 0.060 0.000 2.466 159 C HA 0.154 4.613 4.460 -0.001 0.000 0.278 159 C C 2.341 177.356 174.990 0.041 0.000 1.288 159 C CA 0.203 59.255 59.018 0.058 0.000 1.722 159 C CB -1.396 26.345 27.740 0.001 0.000 2.017 159 C HN 0.632 nan 8.230 nan 0.000 0.488 160 I N 0.895 121.463 120.570 -0.004 0.000 2.423 160 I HA -0.202 3.967 4.170 -0.001 0.000 0.254 160 I C 1.981 178.095 176.117 -0.006 0.000 1.151 160 I CA 1.595 62.887 61.300 -0.012 0.000 1.421 160 I CB -0.289 37.685 38.000 -0.042 0.000 1.079 160 I HN 0.339 nan 8.210 nan 0.000 0.431 161 L N -1.588 119.619 121.223 -0.026 0.000 2.585 161 L HA -0.005 4.334 4.340 -0.001 0.000 0.226 161 L C 2.187 179.053 176.870 -0.007 0.000 1.113 161 L CA 0.039 54.840 54.840 -0.065 0.000 0.876 161 L CB -0.347 41.575 42.059 -0.229 0.000 1.072 161 L HN 0.159 nan 8.230 nan 0.000 0.468 162 Y N 1.637 121.904 120.300 -0.055 0.000 2.193 162 Y HA -0.245 4.304 4.550 -0.001 0.000 0.285 162 Y C 1.878 177.771 175.900 -0.011 0.000 1.166 162 Y CA 1.688 59.773 58.100 -0.024 0.000 1.181 162 Y CB 0.216 38.685 38.460 0.014 0.000 0.976 162 Y HN 0.257 nan 8.280 nan 0.000 0.520 163 N N -0.913 117.873 118.700 0.143 0.000 2.204 163 N HA 0.020 4.759 4.740 -0.001 0.000 0.219 163 N C 0.702 176.222 175.510 0.017 0.000 1.151 163 N CA 0.160 53.257 53.050 0.079 0.000 0.867 163 N CB 0.366 38.927 38.487 0.122 0.000 1.043 163 N HN 0.284 nan 8.380 nan 0.000 0.516 164 K N 0.883 121.278 120.400 -0.008 0.000 2.426 164 K HA 0.136 4.455 4.320 -0.001 0.000 0.193 164 K C 0.228 176.802 176.600 -0.043 0.000 1.028 164 K CA -0.055 56.220 56.287 -0.020 0.000 1.047 164 K CB 0.100 32.588 32.500 -0.020 0.000 0.821 164 K HN 0.142 nan 8.250 nan 0.000 0.513 165 N N 0.534 119.198 118.700 -0.060 0.000 2.714 165 N HA -0.212 4.527 4.740 -0.001 0.000 0.250 165 N C 0.488 175.935 175.510 -0.104 0.000 1.117 165 N CA 0.669 53.672 53.050 -0.079 0.000 0.719 165 N CB -0.997 37.450 38.487 -0.067 0.000 1.081 165 N HN 0.273 nan 8.380 nan 0.000 0.557 166 I N -0.894 119.619 120.570 -0.095 0.000 3.300 166 I HA 0.198 4.367 4.170 -0.001 0.000 0.279 166 I C 1.035 177.114 176.117 -0.064 0.000 1.172 166 I CA 0.547 61.781 61.300 -0.109 0.000 1.431 166 I CB 0.324 38.314 38.000 -0.017 0.000 1.240 166 I HN 0.189 nan 8.210 nan 0.000 0.453 167 A N 1.211 124.015 122.820 -0.026 0.000 2.387 167 A HA 0.580 4.899 4.320 -0.001 0.000 0.303 167 A C -0.488 177.073 177.584 -0.038 0.000 1.145 167 A CA -0.656 51.419 52.037 0.063 0.000 0.801 167 A CB 0.906 19.839 19.000 -0.111 0.000 1.342 167 A HN 0.153 nan 8.150 nan 0.000 0.440 168 K N 0.839 121.241 120.400 0.004 0.000 2.258 168 K HA 0.287 4.606 4.320 -0.001 0.000 0.264 168 K C -0.677 175.804 176.600 -0.199 0.000 1.007 168 K CA -0.134 56.098 56.287 -0.092 0.000 0.941 168 K CB 0.503 32.970 32.500 -0.055 0.000 0.966 168 K HN 0.503 nan 8.250 nan 0.000 0.480 169 K N 2.020 122.223 120.400 -0.329 0.000 2.218 169 K HA 0.277 4.596 4.320 -0.001 0.000 0.276 169 K C -0.344 175.917 176.600 -0.565 0.000 1.022 169 K CA -0.371 55.596 56.287 -0.534 0.000 0.946 169 K CB 0.703 32.747 32.500 -0.761 0.000 1.000 169 K HN 0.481 nan 8.250 nan 0.000 0.468 170 I N 2.805 123.139 120.570 -0.393 0.000 2.436 170 I HA 0.159 4.328 4.170 -0.001 0.000 0.289 170 I C 0.091 176.114 176.117 -0.155 0.000 1.010 170 I CA -0.534 60.530 61.300 -0.394 0.000 1.098 170 I CB 1.126 38.909 38.000 -0.361 0.000 1.266 170 I HN 0.675 nan 8.210 nan 0.000 0.434 171 Y N 4.422 124.776 120.300 0.089 0.000 2.266 171 Y HA 0.233 4.782 4.550 -0.001 0.000 0.294 171 Y C 0.650 176.624 175.900 0.123 0.000 1.127 171 Y CA 0.121 58.339 58.100 0.197 0.000 1.140 171 Y CB 0.361 38.927 38.460 0.176 0.000 1.071 171 Y HN 0.205 nan 8.280 nan 0.000 0.525 172 V N 0.182 120.209 119.914 0.189 0.000 2.638 172 V HA 0.255 4.375 4.120 -0.001 0.000 0.306 172 V C -1.342 174.737 176.094 -0.025 0.000 1.052 172 V CA -1.049 61.354 62.300 0.171 0.000 0.885 172 V CB 1.781 33.747 31.823 0.238 0.000 0.999 172 V HN -0.074 nan 8.190 nan 0.000 0.424 173 F N 5.341 125.335 119.950 0.074 0.000 2.404 173 F HA 0.741 5.268 4.527 -0.001 0.000 0.354 173 F C 0.058 175.848 175.800 -0.017 0.000 1.122 173 F CA -0.529 57.450 58.000 -0.034 0.000 1.080 173 F CB 1.156 40.160 39.000 0.008 0.000 1.131 173 F HN 0.533 nan 8.300 nan 0.000 0.471 174 F N -1.414 118.488 119.950 -0.079 0.000 2.661 174 F HA 0.582 5.108 4.527 -0.002 0.000 0.347 174 F C 1.219 176.998 175.800 -0.034 0.000 1.086 174 F CA -0.715 57.144 58.000 -0.235 0.000 1.016 174 F CB 0.157 38.555 39.000 -1.004 0.000 1.368 174 F HN 0.368 nan 8.300 nan 0.000 0.505 175 T N -2.419 112.268 114.554 0.222 0.000 2.821 175 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 175 T C 0.916 175.735 174.700 0.198 0.000 1.046 175 T CA 1.331 63.555 62.100 0.206 0.000 1.139 175 T CB -0.642 68.360 68.868 0.223 0.000 0.871 175 T HN 0.730 nan 8.240 nan 0.000 0.454 176 N N 1.764 120.580 118.700 0.192 0.000 2.238 176 N HA 0.405 5.145 4.740 -0.001 0.000 0.222 176 N C 0.578 175.849 175.510 -0.399 0.000 1.133 176 N CA 0.157 53.282 53.050 0.124 0.000 0.854 176 N CB 0.738 39.380 38.487 0.259 0.000 1.041 176 N HN 0.679 nan 8.380 nan 0.000 0.510 177 G N 0.136 108.218 108.800 -1.195 0.000 2.317 177 G HA2 0.389 4.348 3.960 -0.001 0.000 0.293 177 G HA3 0.389 4.348 3.960 -0.001 0.000 0.293 177 G C -1.879 171.785 174.900 -2.060 0.000 1.287 177 G CA -0.903 43.078 45.100 -1.866 0.000 0.850 177 G HN 0.462 nan 8.290 nan 0.000 0.515 178 R N -1.460 118.267 120.500 -1.288 0.000 2.781 178 R HA 0.773 5.112 4.340 -0.001 0.000 0.269 178 R C -1.544 174.631 176.300 -0.208 0.000 1.025 178 R CA -1.059 54.580 56.100 -0.768 0.000 0.914 178 R CB 1.346 31.263 30.300 -0.638 0.000 1.236 178 R HN 0.504 nan 8.270 nan 0.000 0.465 179 I N 1.460 122.022 120.570 -0.013 0.000 2.389 179 I HA 0.322 4.491 4.170 -0.001 0.000 0.288 179 I C -0.107 176.081 176.117 0.118 0.000 0.999 179 I CA -0.582 60.824 61.300 0.176 0.000 1.129 179 I CB 1.783 39.961 38.000 0.296 0.000 1.288 179 I HN 0.709 nan 8.210 nan 0.000 0.444 180 E N 4.647 124.909 120.200 0.102 0.000 2.393 180 E HA 0.435 4.785 4.350 -0.001 0.000 0.265 180 E C -0.940 175.659 176.600 -0.001 0.000 0.941 180 E CA -1.024 55.290 56.400 -0.144 0.000 0.801 180 E CB 1.521 31.139 29.700 -0.138 0.000 1.313 180 E HN 0.478 nan 8.360 nan 0.000 0.435 181 E N 0.563 120.621 120.200 -0.237 0.000 2.414 181 E HA 0.022 4.371 4.350 -0.001 0.000 0.263 181 E C -1.241 175.425 176.600 0.110 0.000 1.000 181 E CA -0.282 56.116 56.400 -0.004 0.000 0.914 181 E CB 0.429 30.049 29.700 -0.133 0.000 0.948 181 E HN 0.360 nan 8.360 nan 0.000 0.444 182 F N 5.313 125.282 119.950 0.032 0.000 2.438 182 F HA 0.182 4.708 4.527 -0.001 0.000 0.356 182 F C -0.296 175.498 175.800 -0.009 0.000 1.099 182 F CA -0.715 57.292 58.000 0.010 0.000 1.185 182 F CB 0.579 39.570 39.000 -0.015 0.000 1.115 182 F HN 0.344 nan 8.300 nan 0.000 0.526 183 M N 6.223 125.395 119.600 -0.713 0.000 2.063 183 M HA 0.132 4.611 4.480 -0.001 0.000 0.348 183 M C 0.705 176.666 176.300 -0.566 0.000 1.180 183 M CA -0.189 54.830 55.300 -0.467 0.000 1.059 183 M CB 0.708 33.117 32.600 -0.319 0.000 1.544 183 M HN 0.583 nan 8.290 nan 0.000 0.447 184 D N 2.179 122.463 120.400 -0.193 0.000 2.269 184 D HA -0.003 4.636 4.640 -0.001 0.000 0.208 184 D C 1.247 177.541 176.300 -0.010 0.000 0.963 184 D CA 0.637 54.626 54.000 -0.019 0.000 0.864 184 D CB 0.426 41.280 40.800 0.089 0.000 0.936 184 D HN 0.734 nan 8.370 nan 0.000 0.505 185 G N -0.215 108.556 108.800 -0.049 0.000 2.553 185 G HA2 0.321 4.281 3.960 -0.001 0.000 0.278 185 G HA3 0.321 4.281 3.960 -0.001 0.000 0.278 185 G C -0.593 174.320 174.900 0.022 0.000 1.349 185 G CA -0.437 44.658 45.100 -0.007 0.000 1.037 185 G HN 0.148 nan 8.290 nan 0.000 0.508 186 Y N -2.482 117.784 120.300 -0.058 0.000 2.509 186 Y HA 0.766 5.315 4.550 -0.001 0.000 0.341 186 Y C 0.174 176.027 175.900 -0.077 0.000 1.038 186 Y CA -1.766 56.297 58.100 -0.062 0.000 1.089 186 Y CB 1.011 39.445 38.460 -0.042 0.000 1.241 186 Y HN 0.662 nan 8.280 nan 0.000 0.468 187 A N 4.081 126.898 122.820 -0.005 0.000 2.425 187 A HA 0.474 4.793 4.320 -0.001 0.000 0.249 187 A C -0.196 177.362 177.584 -0.043 0.000 1.084 187 A CA -0.632 51.361 52.037 -0.073 0.000 0.781 187 A CB -0.150 18.843 19.000 -0.012 0.000 1.019 187 A HN 0.850 nan 8.150 nan 0.000 0.490 188 L N 1.713 122.836 121.223 -0.168 0.000 2.466 188 L HA 0.359 4.698 4.340 -0.001 0.000 0.257 188 L C 1.106 177.927 176.870 -0.081 0.000 1.189 188 L CA -0.327 54.407 54.840 -0.176 0.000 0.813 188 L CB 1.054 42.902 42.059 -0.351 0.000 1.118 188 L HN 0.920 nan 8.230 nan 0.000 0.471 189 S N -0.201 115.455 115.700 -0.073 0.000 2.722 189 S HA 0.328 4.797 4.470 -0.001 0.000 0.292 189 S C 0.761 175.304 174.600 -0.095 0.000 1.135 189 S CA -0.896 57.273 58.200 -0.053 0.000 1.003 189 S CB 1.442 64.629 63.200 -0.021 0.000 1.067 189 S HN 0.721 nan 8.310 nan 0.000 0.546 190 R N 0.061 120.509 120.500 -0.087 0.000 2.200 190 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 190 R C 1.565 177.775 176.300 -0.150 0.000 1.127 190 R CA 1.763 57.788 56.100 -0.124 0.000 0.989 190 R CB -0.381 29.869 30.300 -0.083 0.000 0.869 190 R HN 0.819 nan 8.270 nan 0.000 0.459 191 E N 0.458 120.604 120.200 -0.090 0.000 2.190 191 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 191 E C 0.903 177.482 176.600 -0.035 0.000 0.978 191 E CA 0.574 56.938 56.400 -0.060 0.000 0.839 191 E CB 0.207 29.898 29.700 -0.016 0.000 0.787 191 E HN 0.351 nan 8.360 nan 0.000 0.473 192 D N 1.055 121.428 120.400 -0.044 0.000 2.097 192 D HA -0.173 4.467 4.640 -0.001 0.000 0.195 192 D C 2.140 178.432 176.300 -0.013 0.000 0.989 192 D CA 1.402 55.387 54.000 -0.024 0.000 0.827 192 D CB -0.286 40.326 40.800 -0.313 0.000 0.966 192 D HN 0.452 nan 8.370 nan 0.000 0.456 193 I N -1.082 119.395 120.570 -0.156 0.000 2.614 193 I HA -0.110 4.059 4.170 -0.001 0.000 0.258 193 I C 2.111 178.029 176.117 -0.331 0.000 1.189 193 I CA 1.168 62.383 61.300 -0.141 0.000 1.462 193 I CB -0.144 37.777 38.000 -0.131 0.000 1.092 193 I HN -0.172 nan 8.210 nan 0.000 0.442 194 K N 1.444 121.558 120.400 -0.478 0.000 2.228 194 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 194 K C 0.889 177.499 176.600 0.016 0.000 1.051 194 K CA 0.053 56.107 56.287 -0.390 0.000 0.960 194 K CB 0.031 32.357 32.500 -0.289 0.000 0.743 194 K HN 0.287 nan 8.250 nan 0.000 0.458 195 N N 1.661 120.415 118.700 0.089 0.000 2.440 195 N HA -0.011 4.728 4.740 -0.001 0.000 0.265 195 N C -2.143 173.474 175.510 0.179 0.000 1.239 195 N CA -1.467 51.673 53.050 0.150 0.000 0.909 195 N CB 1.361 39.993 38.487 0.242 0.000 1.066 195 N HN -0.057 nan 8.380 nan 0.000 0.474 196 P HA -0.200 nan 4.420 nan 0.000 0.218 196 P C 1.187 178.558 177.300 0.117 0.000 1.146 196 P CA 1.251 64.446 63.100 0.158 0.000 0.813 196 P CB 0.267 31.939 31.700 -0.047 0.000 0.778 197 K N -0.976 119.413 120.400 -0.019 0.000 2.057 197 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 197 K C 1.757 178.205 176.600 -0.252 0.000 1.049 197 K CA 1.458 57.626 56.287 -0.198 0.000 0.931 197 K CB -0.456 31.824 32.500 -0.366 0.000 0.714 197 K HN 0.150 nan 8.250 nan 0.000 0.440 198 F N 1.182 121.161 119.950 0.048 0.000 2.317 198 F HA 0.007 4.533 4.527 -0.001 0.000 0.293 198 F C 2.577 178.446 175.800 0.115 0.000 1.085 198 F CA 0.291 58.324 58.000 0.055 0.000 1.390 198 F CB -0.037 38.998 39.000 0.058 0.000 1.077 198 F HN 0.026 nan 8.300 nan 0.000 0.517 199 Q N 0.814 120.843 119.800 0.382 0.000 2.118 199 Q HA -0.343 3.997 4.340 -0.001 0.000 0.211 199 Q C 2.166 178.226 176.000 0.099 0.000 0.998 199 Q CA 2.214 58.290 55.803 0.456 0.000 0.872 199 Q CB -0.397 28.690 28.738 0.581 0.000 0.925 199 Q HN 0.404 nan 8.270 nan 0.000 0.414 200 K N 0.812 121.147 120.400 -0.109 0.000 2.009 200 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 200 K C 2.010 178.469 176.600 -0.235 0.000 1.049 200 K CA 1.324 57.332 56.287 -0.465 0.000 0.929 200 K CB -0.114 32.013 32.500 -0.622 0.000 0.714 200 K HN 0.160 nan 8.250 nan 0.000 0.440 201 L N 0.583 121.746 121.223 -0.099 0.000 2.156 201 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 201 L C 2.329 179.178 176.870 -0.035 0.000 1.095 201 L CA 0.626 55.434 54.840 -0.055 0.000 0.770 201 L CB -0.232 41.837 42.059 0.017 0.000 0.914 201 L HN 0.228 nan 8.230 nan 0.000 0.439 202 I N -0.032 120.574 120.570 0.059 0.000 2.235 202 I HA -0.192 3.977 4.170 -0.001 0.000 0.241 202 I C 2.855 179.010 176.117 0.063 0.000 1.085 202 I CA 0.989 62.383 61.300 0.157 0.000 1.378 202 I CB -0.496 37.710 38.000 0.343 0.000 1.076 202 I HN 0.141 nan 8.210 nan 0.000 0.415 203 A N 1.046 123.689 122.820 -0.295 0.000 1.917 203 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 203 A C 2.304 179.793 177.584 -0.158 0.000 1.182 203 A CA 1.934 53.635 52.037 -0.561 0.000 0.633 203 A CB -0.542 17.823 19.000 -1.058 0.000 0.819 203 A HN 0.358 nan 8.150 nan 0.000 0.448 204 K N -1.198 119.109 120.400 -0.155 0.000 2.155 204 K HA -0.099 4.221 4.320 -0.001 0.000 0.203 204 K C 1.858 178.379 176.600 -0.133 0.000 1.052 204 K CA 1.246 57.453 56.287 -0.135 0.000 0.948 204 K CB -0.151 32.279 32.500 -0.117 0.000 0.728 204 K HN 0.480 nan 8.250 nan 0.000 0.448 205 N N 0.941 119.551 118.700 -0.151 0.000 2.376 205 N HA -0.087 4.653 4.740 -0.001 0.000 0.177 205 N C 1.549 177.024 175.510 -0.059 0.000 1.024 205 N CA 0.397 53.295 53.050 -0.253 0.000 0.893 205 N CB 0.078 38.197 38.487 -0.613 0.000 0.980 205 N HN -0.016 nan 8.380 nan 0.000 0.439 206 L N 0.889 122.199 121.223 0.145 0.000 2.056 206 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 206 L C 2.112 178.965 176.870 -0.030 0.000 1.078 206 L CA 1.667 56.619 54.840 0.187 0.000 0.749 206 L CB -0.735 41.415 42.059 0.152 0.000 0.901 206 L HN 0.028 nan 8.230 nan 0.000 0.433 207 K N -0.274 120.062 120.400 -0.105 0.000 2.032 207 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 207 K C 2.006 178.536 176.600 -0.117 0.000 1.048 207 K CA 1.864 57.954 56.287 -0.329 0.000 0.927 207 K CB -0.627 31.557 32.500 -0.527 0.000 0.712 207 K HN 0.384 nan 8.250 nan 0.000 0.441 208 L N 0.254 121.429 121.223 -0.079 0.000 2.042 208 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 208 L C 2.384 179.280 176.870 0.043 0.000 1.076 208 L CA 1.030 55.851 54.840 -0.032 0.000 0.749 208 L CB -0.565 41.460 42.059 -0.056 0.000 0.893 208 L HN 0.246 nan 8.230 nan 0.000 0.432 209 L N -0.845 120.443 121.223 0.108 0.000 2.027 209 L HA -0.233 4.107 4.340 -0.001 0.000 0.206 209 L C 2.476 179.512 176.870 0.276 0.000 1.074 209 L CA 1.829 56.798 54.840 0.215 0.000 0.745 209 L CB -0.651 41.624 42.059 0.360 0.000 0.898 209 L HN 0.229 nan 8.230 nan 0.000 0.433 210 H N -1.170 117.979 119.070 0.133 0.000 2.457 210 H HA -0.127 4.428 4.556 -0.001 0.000 0.297 210 H C 0.827 176.188 175.328 0.055 0.000 1.092 210 H CA 0.896 57.013 56.048 0.114 0.000 1.309 210 H CB 0.203 30.086 29.762 0.202 0.000 1.382 210 H HN 0.442 nan 8.280 nan 0.000 0.535 211 D N 0.524 121.005 120.400 0.135 0.000 2.340 211 D HA 0.065 4.704 4.640 -0.001 0.000 0.220 211 D C 0.334 176.663 176.300 0.049 0.000 1.039 211 D CA 0.136 54.172 54.000 0.060 0.000 0.866 211 D CB 0.145 40.949 40.800 0.008 0.000 0.913 211 D HN 0.291 nan 8.370 nan 0.000 0.523 212 I N 2.139 122.746 120.570 0.061 0.000 2.662 212 I HA -0.096 4.073 4.170 -0.001 0.000 0.285 212 I C 0.758 176.897 176.117 0.036 0.000 1.161 212 I CA 0.252 61.576 61.300 0.040 0.000 1.415 212 I CB 0.405 38.428 38.000 0.038 0.000 1.385 212 I HN -0.423 nan 8.210 nan 0.000 0.552 213 K N 8.186 128.605 120.400 0.032 0.000 2.297 213 K HA 0.375 4.694 4.320 -0.001 0.000 0.286 213 K C -0.660 175.965 176.600 0.041 0.000 1.053 213 K CA -0.278 56.033 56.287 0.041 0.000 0.940 213 K CB 0.902 33.423 32.500 0.036 0.000 1.019 213 K HN 0.490 nan 8.250 nan 0.000 0.475 214 L N 3.766 125.031 121.223 0.069 0.000 2.277 214 L HA 0.246 4.586 4.340 -0.001 0.000 0.284 214 L C 0.212 177.173 176.870 0.153 0.000 1.028 214 L CA -0.995 53.892 54.840 0.079 0.000 0.835 214 L CB 0.614 42.698 42.059 0.042 0.000 1.215 214 L HN 0.412 nan 8.230 nan 0.000 0.425 215 N N 1.377 120.140 118.700 0.103 0.000 2.305 215 N HA -0.108 4.632 4.740 -0.001 0.000 0.232 215 N C 1.045 176.652 175.510 0.162 0.000 1.274 215 N CA 0.077 53.189 53.050 0.104 0.000 0.870 215 N CB 0.620 39.146 38.487 0.066 0.000 1.105 215 N HN 0.512 nan 8.380 nan 0.000 0.436 216 E N 0.633 120.899 120.200 0.109 0.000 2.150 216 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 216 E C 0.623 177.294 176.600 0.119 0.000 0.985 216 E CA 1.308 57.768 56.400 0.101 0.000 0.814 216 E CB -0.022 29.699 29.700 0.034 0.000 0.752 216 E HN 0.480 nan 8.360 nan 0.000 0.466 217 N N -0.330 118.422 118.700 0.088 0.000 2.216 217 N HA -0.092 4.647 4.740 -0.001 0.000 0.183 217 N C 1.645 177.203 175.510 0.080 0.000 1.017 217 N CA 1.318 54.411 53.050 0.072 0.000 0.861 217 N CB -0.279 38.236 38.487 0.046 0.000 0.986 217 N HN 0.319 nan 8.380 nan 0.000 0.428 218 L N -2.027 119.245 121.223 0.083 0.000 2.209 218 L HA 0.180 4.520 4.340 -0.001 0.000 0.207 218 L C 1.949 178.858 176.870 0.065 0.000 1.094 218 L CA 1.212 56.081 54.840 0.049 0.000 0.790 218 L CB -1.125 40.941 42.059 0.013 0.000 0.932 218 L HN 0.024 nan 8.230 nan 0.000 0.447 219 Y N 0.815 121.132 120.300 0.028 0.000 2.224 219 Y HA -0.142 4.407 4.550 -0.002 0.000 0.289 219 Y C 2.355 178.316 175.900 0.100 0.000 1.146 219 Y CA 1.696 59.831 58.100 0.057 0.000 1.182 219 Y CB 0.135 38.630 38.460 0.059 0.000 0.983 219 Y HN 0.191 nan 8.280 nan 0.000 0.524 220 K N -0.037 120.528 120.400 0.275 0.000 2.243 220 K HA -0.126 4.194 4.320 -0.001 0.000 0.201 220 K C 1.786 178.469 176.600 0.140 0.000 1.051 220 K CA 1.278 57.683 56.287 0.196 0.000 0.970 220 K CB -0.067 32.505 32.500 0.121 0.000 0.755 220 K HN 0.573 nan 8.250 nan 0.000 0.465 221 E N 1.215 121.478 120.200 0.105 0.000 2.274 221 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 221 E C 1.816 178.460 176.600 0.075 0.000 0.996 221 E CA 0.564 57.004 56.400 0.067 0.000 0.840 221 E CB -0.191 29.530 29.700 0.036 0.000 0.772 221 E HN 0.194 nan 8.360 nan 0.000 0.491 222 L N 0.496 121.780 121.223 0.100 0.000 2.131 222 L HA -0.072 4.267 4.340 -0.001 0.000 0.206 222 L C 2.756 179.846 176.870 0.366 0.000 1.087 222 L CA 0.950 55.872 54.840 0.138 0.000 0.767 222 L CB -0.342 41.687 42.059 -0.050 0.000 0.917 222 L HN 0.139 nan 8.230 nan 0.000 0.441 223 Q N -0.173 119.859 119.800 0.386 0.000 2.084 223 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 223 Q C 2.347 178.387 176.000 0.066 0.000 0.978 223 Q CA 2.065 58.002 55.803 0.224 0.000 0.844 223 Q CB -0.168 28.690 28.738 0.199 0.000 0.898 223 Q HN 0.585 nan 8.270 nan 0.000 0.426 224 V N -1.446 118.516 119.914 0.080 0.000 2.548 224 V HA -0.183 3.936 4.120 -0.001 0.000 0.249 224 V C 2.346 178.460 176.094 0.034 0.000 1.055 224 V CA 1.844 64.167 62.300 0.038 0.000 1.065 224 V CB -1.566 30.277 31.823 0.035 0.000 0.681 224 V HN 0.421 nan 8.190 nan 0.000 0.462 225 T N -2.089 112.501 114.554 0.060 0.000 2.720 225 T HA -0.311 4.038 4.350 -0.001 0.000 0.268 225 T C 1.883 176.612 174.700 0.049 0.000 1.037 225 T CA 2.074 64.205 62.100 0.051 0.000 1.144 225 T CB -0.513 68.388 68.868 0.055 0.000 0.864 225 T HN 0.575 nan 8.240 nan 0.000 0.444 226 Q N 0.650 120.488 119.800 0.062 0.000 2.219 226 Q HA 0.221 4.560 4.340 -0.001 0.000 0.209 226 Q C 0.742 176.688 176.000 -0.091 0.000 0.854 226 Q CA 0.539 56.344 55.803 0.004 0.000 0.960 226 Q CB 0.110 28.885 28.738 0.061 0.000 1.116 226 Q HN 0.753 nan 8.270 nan 0.000 0.500 227 K N -0.674 119.679 120.400 -0.079 0.000 3.035 227 K HA -0.136 4.183 4.320 -0.001 0.000 0.262 227 K C -0.460 176.047 176.600 -0.155 0.000 1.024 227 K CA 1.132 57.366 56.287 -0.089 0.000 0.748 227 K CB -3.012 29.458 32.500 -0.050 0.000 1.247 227 K HN 0.151 nan 8.250 nan 0.000 0.482 228 V N 0.951 120.687 119.914 -0.296 0.000 2.408 228 V HA 0.468 4.587 4.120 -0.001 0.000 0.267 228 V C -1.568 174.410 176.094 -0.194 0.000 1.047 228 V CA -1.370 60.713 62.300 -0.362 0.000 0.937 228 V CB 1.155 32.465 31.823 -0.855 0.000 0.999 228 V HN 0.571 nan 8.190 nan 0.000 0.472 229 P HA 0.743 nan 4.420 nan 0.000 0.283 229 P C 0.238 177.519 177.300 -0.030 0.000 1.278 229 P CA 0.199 63.266 63.100 -0.055 0.000 0.834 229 P CB 1.479 33.152 31.700 -0.046 0.000 1.150 230 G N -1.147 107.641 108.800 -0.019 0.000 2.549 230 G HA2 0.067 4.026 3.960 -0.001 0.000 0.404 230 G HA3 0.067 4.026 3.960 -0.001 0.000 0.404 230 G C -1.105 173.780 174.900 -0.024 0.000 1.292 230 G CA -0.237 44.855 45.100 -0.014 0.000 0.935 230 G HN 0.751 nan 8.290 nan 0.000 0.512 231 T N -0.999 113.529 114.554 -0.045 0.000 2.812 231 T HA 0.602 4.951 4.350 -0.001 0.000 0.282 231 T C 0.585 175.181 174.700 -0.173 0.000 0.990 231 T CA 0.583 62.622 62.100 -0.103 0.000 0.960 231 T CB 0.853 69.671 68.868 -0.083 0.000 0.948 231 T HN 1.610 nan 8.240 nan 0.000 0.438 232 R N 2.176 122.423 120.500 -0.422 0.000 3.333 232 R HA -0.090 4.249 4.340 -0.001 0.000 0.256 232 R C -2.560 173.670 176.300 -0.116 0.000 1.010 232 R CA 0.677 56.394 56.100 -0.638 0.000 0.680 232 R CB -1.559 28.529 30.300 -0.354 0.000 1.102 232 R HN 0.534 nan 8.270 nan 0.000 0.440 233 P HA 0.208 nan 4.420 nan 0.000 0.282 233 P C -0.477 177.079 177.300 0.427 0.000 1.259 233 P CA -0.522 62.718 63.100 0.233 0.000 0.826 233 P CB 1.666 33.459 31.700 0.155 0.000 1.064 234 S N 0.866 116.765 115.700 0.332 0.000 2.548 234 S HA 0.226 4.695 4.470 -0.001 0.000 0.277 234 S C 0.650 175.449 174.600 0.332 0.000 1.315 234 S CA -0.480 57.902 58.200 0.303 0.000 1.050 234 S CB -0.687 62.653 63.200 0.233 0.000 0.918 234 S HN 0.313 nan 8.310 nan 0.000 0.497 235 F N 3.494 123.407 119.950 -0.063 0.000 2.780 235 F HA 0.059 4.585 4.527 -0.001 0.000 0.299 235 F C 1.699 177.351 175.800 -0.247 0.000 1.146 235 F CA -0.325 57.613 58.000 -0.104 0.000 1.428 235 F CB 0.101 39.036 39.000 -0.108 0.000 1.115 235 F HN 0.533 nan 8.300 nan 0.000 0.583 236 L N -0.040 121.016 121.223 -0.278 0.000 1.994 236 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 236 L C 1.761 178.205 176.870 -0.709 0.000 1.071 236 L CA 2.109 56.509 54.840 -0.733 0.000 0.745 236 L CB -0.903 40.440 42.059 -1.194 0.000 0.892 236 L HN 0.169 nan 8.230 nan 0.000 0.431 237 W N -0.239 121.006 121.300 -0.091 0.000 2.436 237 W HA -0.071 4.588 4.660 -0.002 0.000 0.284 237 W C 2.595 179.150 176.519 0.060 0.000 1.225 237 W CA 0.802 58.121 57.345 -0.043 0.000 1.271 237 W CB -0.776 28.728 29.460 0.073 0.000 1.114 237 W HN 0.291 nan 8.180 nan 0.000 0.559 238 N N 0.247 119.063 118.700 0.193 0.000 2.166 238 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 238 N C 1.359 176.866 175.510 -0.005 0.000 1.019 238 N CA 2.065 55.182 53.050 0.112 0.000 0.856 238 N CB -0.167 38.303 38.487 -0.028 0.000 0.993 238 N HN 0.089 nan 8.380 nan 0.000 0.426 239 T N 1.479 115.926 114.554 -0.177 0.000 2.770 239 T HA 0.038 4.387 4.350 -0.001 0.000 0.263 239 T C 2.092 176.412 174.700 -0.634 0.000 1.039 239 T CA 0.713 62.559 62.100 -0.423 0.000 1.142 239 T CB -0.039 68.548 68.868 -0.468 0.000 0.868 239 T HN 0.192 nan 8.240 nan 0.000 0.435 240 I N -0.526 119.772 120.570 -0.453 0.000 2.163 240 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 240 I C 2.225 178.225 176.117 -0.195 0.000 1.085 240 I CA 1.559 62.643 61.300 -0.360 0.000 1.347 240 I CB -0.362 37.408 38.000 -0.383 0.000 1.044 240 I HN 0.349 nan 8.210 nan 0.000 0.408 241 W N 1.123 122.433 121.300 0.018 0.000 2.402 241 W HA -0.144 4.516 4.660 -0.001 0.000 0.286 241 W C 2.687 179.341 176.519 0.225 0.000 1.221 241 W CA 0.638 58.059 57.345 0.127 0.000 1.257 241 W CB -0.121 29.437 29.460 0.163 0.000 1.120 241 W HN 0.015 nan 8.180 nan 0.000 0.551 242 K N -0.102 120.470 120.400 0.286 0.000 2.026 242 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 242 K C 1.818 178.610 176.600 0.320 0.000 1.048 242 K CA 1.499 57.932 56.287 0.244 0.000 0.929 242 K CB -0.690 31.853 32.500 0.072 0.000 0.713 242 K HN 0.097 nan 8.250 nan 0.000 0.439 243 Y N 0.277 120.686 120.300 0.182 0.000 2.151 243 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 243 Y C 2.245 178.257 175.900 0.186 0.000 1.166 243 Y CA 1.044 59.234 58.100 0.150 0.000 1.163 243 Y CB -1.240 37.285 38.460 0.108 0.000 0.974 243 Y HN 0.148 nan 8.280 nan 0.000 0.511 244 F N 0.315 120.396 119.950 0.219 0.000 2.102 244 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 244 F C 2.562 178.466 175.800 0.173 0.000 1.105 244 F CA 1.986 60.068 58.000 0.136 0.000 1.239 244 F CB -0.459 38.527 39.000 -0.023 0.000 0.991 244 F HN 0.092 nan 8.300 nan 0.000 0.474 245 H N 0.225 119.536 119.070 0.401 0.000 2.428 245 H HA -0.015 4.540 4.556 -0.001 0.000 0.296 245 H C 2.470 177.842 175.328 0.074 0.000 1.062 245 H CA 1.569 57.738 56.048 0.202 0.000 1.350 245 H CB -0.524 29.410 29.762 0.286 0.000 1.403 245 H HN 0.349 nan 8.280 nan 0.000 0.533 246 L N 0.227 121.581 121.223 0.218 0.000 2.046 246 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 246 L C 2.523 179.415 176.870 0.036 0.000 1.077 246 L CA 0.878 55.791 54.840 0.121 0.000 0.747 246 L CB -0.340 41.808 42.059 0.148 0.000 0.896 246 L HN 0.166 nan 8.230 nan 0.000 0.432 247 L N -0.686 120.558 121.223 0.036 0.000 2.068 247 L HA -0.164 4.175 4.340 -0.001 0.000 0.204 247 L C 2.317 179.046 176.870 -0.236 0.000 1.076 247 L CA 0.877 55.709 54.840 -0.014 0.000 0.753 247 L CB -0.498 41.656 42.059 0.158 0.000 0.910 247 L HN 0.291 nan 8.230 nan 0.000 0.439 248 N N 0.147 118.637 118.700 -0.349 0.000 2.272 248 N HA -0.239 4.500 4.740 -0.001 0.000 0.185 248 N C 1.719 177.031 175.510 -0.330 0.000 1.014 248 N CA 1.243 53.930 53.050 -0.605 0.000 0.870 248 N CB 0.120 38.303 38.487 -0.506 0.000 0.975 248 N HN 0.197 nan 8.380 nan 0.000 0.433 249 E N 0.403 120.507 120.200 -0.159 0.000 2.072 249 E HA -0.037 4.312 4.350 -0.001 0.000 0.190 249 E C 1.640 178.172 176.600 -0.113 0.000 0.982 249 E CA 0.814 57.158 56.400 -0.092 0.000 0.803 249 E CB -0.125 29.561 29.700 -0.023 0.000 0.755 249 E HN 0.245 nan 8.360 nan 0.000 0.453 250 E N 0.296 120.425 120.200 -0.119 0.000 2.085 250 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 250 E C 2.108 178.619 176.600 -0.148 0.000 0.994 250 E CA 0.807 57.141 56.400 -0.109 0.000 0.801 250 E CB -0.211 29.437 29.700 -0.086 0.000 0.743 250 E HN 0.199 nan 8.360 nan 0.000 0.453 251 R N 1.057 121.406 120.500 -0.253 0.000 2.120 251 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 251 R C 1.835 178.010 176.300 -0.208 0.000 1.123 251 R CA 1.322 57.239 56.100 -0.305 0.000 0.975 251 R CB 0.087 30.000 30.300 -0.646 0.000 0.866 251 R HN 0.010 nan 8.270 nan 0.000 0.446 252 K N 0.123 120.416 120.400 -0.178 0.000 2.365 252 K HA 0.023 4.343 4.320 -0.001 0.000 0.197 252 K C 0.231 176.787 176.600 -0.072 0.000 1.042 252 K CA 0.405 56.625 56.287 -0.112 0.000 0.987 252 K CB 0.240 32.685 32.500 -0.093 0.000 0.779 252 K HN 0.065 nan 8.250 nan 0.000 0.484 253 K N 1.418 121.776 120.400 -0.071 0.000 2.382 253 K HA 0.068 4.387 4.320 -0.001 0.000 0.275 253 K C -0.168 176.411 176.600 -0.035 0.000 1.009 253 K CA -0.234 56.025 56.287 -0.047 0.000 0.970 253 K CB 0.554 33.026 32.500 -0.046 0.000 0.934 253 K HN -0.102 nan 8.250 nan 0.000 0.479 254 I N 2.347 122.904 120.570 -0.022 0.000 2.598 254 I HA -0.095 4.074 4.170 -0.001 0.000 0.284 254 I C 0.342 176.456 176.117 -0.004 0.000 1.140 254 I CA 0.369 61.663 61.300 -0.009 0.000 1.420 254 I CB 0.266 38.264 38.000 -0.003 0.000 1.387 254 I HN 0.509 nan 8.210 nan 0.000 0.553 255 C N 6.104 125.407 119.300 0.004 0.000 2.563 255 C HA 0.691 5.151 4.460 -0.001 0.000 0.314 255 C C 0.411 175.421 174.990 0.033 0.000 1.199 255 C CA -0.554 58.469 59.018 0.008 0.000 1.564 255 C CB 0.908 28.644 27.740 -0.007 0.000 2.173 255 C HN 0.910 nan 8.230 nan 0.000 0.485 256 S N 3.829 119.553 115.700 0.039 0.000 2.576 256 S HA 0.220 4.689 4.470 -0.001 0.000 0.276 256 S C 0.739 175.399 174.600 0.100 0.000 1.339 256 S CA -0.220 58.026 58.200 0.076 0.000 1.039 256 S CB 0.306 63.546 63.200 0.066 0.000 0.902 256 S HN 0.931 nan 8.310 nan 0.000 0.516 257 F N 2.181 122.132 119.950 0.003 0.000 2.225 257 F HA -0.162 4.364 4.527 -0.001 0.000 0.302 257 F C 1.593 177.397 175.800 0.007 0.000 1.068 257 F CA 2.195 60.198 58.000 0.005 0.000 1.327 257 F CB -0.057 38.945 39.000 0.004 0.000 1.043 257 F HN 0.811 nan 8.300 nan 0.000 0.506 258 D N -0.609 119.790 120.400 -0.002 0.000 2.538 258 D HA 0.255 4.895 4.640 -0.001 0.000 0.231 258 D C 0.396 176.668 176.300 -0.045 0.000 1.229 258 D CA 0.157 54.109 54.000 -0.080 0.000 0.828 258 D CB -0.598 40.218 40.800 0.026 0.000 1.035 258 D HN 0.220 nan 8.370 nan 0.000 0.495 259 A N 0.865 123.664 122.820 -0.036 0.000 2.287 259 A HA 0.290 4.609 4.320 -0.001 0.000 0.273 259 A C 1.188 178.756 177.584 -0.027 0.000 1.091 259 A CA -0.513 51.514 52.037 -0.016 0.000 0.817 259 A CB 0.800 19.799 19.000 -0.002 0.000 1.069 259 A HN 0.031 nan 8.150 nan 0.000 0.492 260 K N 0.799 121.195 120.400 -0.007 0.000 2.209 260 K HA -0.111 4.209 4.320 -0.001 0.000 0.204 260 K C 1.702 178.299 176.600 -0.005 0.000 1.048 260 K CA 1.443 57.729 56.287 -0.001 0.000 0.940 260 K CB -0.191 32.319 32.500 0.016 0.000 0.729 260 K HN 0.696 nan 8.250 nan 0.000 0.451 261 A N 1.013 123.825 122.820 -0.013 0.000 2.206 261 A HA -0.062 4.257 4.320 -0.001 0.000 0.211 261 A C 1.384 178.952 177.584 -0.027 0.000 1.158 261 A CA 0.859 52.883 52.037 -0.021 0.000 0.761 261 A CB -0.450 18.530 19.000 -0.032 0.000 0.801 261 A HN 0.315 nan 8.150 nan 0.000 0.473 262 N N -0.451 118.227 118.700 -0.037 0.000 2.381 262 N HA -0.101 4.638 4.740 -0.001 0.000 0.182 262 N C 1.473 176.970 175.510 -0.023 0.000 1.025 262 N CA 0.894 53.915 53.050 -0.048 0.000 0.888 262 N CB -0.194 38.233 38.487 -0.099 0.000 0.965 262 N HN 0.467 nan 8.380 nan 0.000 0.438 263 I N 1.092 121.660 120.570 -0.005 0.000 2.286 263 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 263 I C 1.461 177.621 176.117 0.072 0.000 1.115 263 I CA 1.185 62.503 61.300 0.030 0.000 1.392 263 I CB -0.152 37.871 38.000 0.040 0.000 1.065 263 I HN 0.157 nan 8.210 nan 0.000 0.418 264 L N -0.148 121.118 121.223 0.070 0.000 2.131 264 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 264 L C 2.359 179.286 176.870 0.096 0.000 1.092 264 L CA 1.251 56.166 54.840 0.125 0.000 0.759 264 L CB -0.840 41.217 42.059 -0.002 0.000 0.903 264 L HN 0.182 nan 8.230 nan 0.000 0.435 265 K N -0.116 120.297 120.400 0.023 0.000 2.217 265 K HA -0.125 4.194 4.320 -0.001 0.000 0.202 265 K C 1.964 178.604 176.600 0.066 0.000 1.051 265 K CA 0.794 57.090 56.287 0.015 0.000 0.952 265 K CB -0.090 32.404 32.500 -0.009 0.000 0.736 265 K HN 0.104 nan 8.250 nan 0.000 0.453 266 L N 1.452 122.720 121.223 0.074 0.000 2.313 266 L HA 0.067 4.406 4.340 -0.001 0.000 0.214 266 L C 0.505 177.441 176.870 0.109 0.000 1.119 266 L CA 0.932 55.816 54.840 0.075 0.000 0.809 266 L CB 0.013 42.103 42.059 0.051 0.000 0.933 266 L HN 0.007 nan 8.230 nan 0.000 0.449 267 I N 0.982 121.654 120.570 0.170 0.000 2.452 267 I HA 0.000 4.170 4.170 -0.001 0.000 0.287 267 I C 0.080 176.366 176.117 0.283 0.000 1.079 267 I CA -0.136 61.282 61.300 0.197 0.000 1.387 267 I CB 0.078 38.212 38.000 0.224 0.000 1.404 267 I HN 0.006 nan 8.210 nan 0.000 0.522 268 D N 6.223 126.724 120.400 0.169 0.000 2.349 268 D HA -0.011 4.629 4.640 -0.001 0.000 0.266 268 D C 0.584 177.007 176.300 0.205 0.000 1.293 268 D CA 0.364 54.475 54.000 0.184 0.000 0.926 268 D CB 0.397 41.262 40.800 0.108 0.000 1.090 268 D HN 0.294 nan 8.370 nan 0.000 0.502 269 F N 1.606 121.618 119.950 0.104 0.000 2.615 269 F HA -0.020 4.506 4.527 -0.001 0.000 0.297 269 F C 1.982 177.950 175.800 0.279 0.000 1.124 269 F CA 0.280 58.390 58.000 0.184 0.000 1.451 269 F CB 0.267 39.313 39.000 0.076 0.000 1.103 269 F HN 0.348 nan 8.300 nan 0.000 0.569 270 D N -0.409 120.183 120.400 0.319 0.000 2.149 270 D HA -0.094 4.545 4.640 -0.001 0.000 0.201 270 D C 2.483 178.870 176.300 0.145 0.000 0.972 270 D CA 1.081 55.218 54.000 0.228 0.000 0.835 270 D CB -0.297 40.601 40.800 0.163 0.000 0.966 270 D HN 0.126 nan 8.370 nan 0.000 0.476 271 V N 1.333 121.312 119.914 0.109 0.000 2.453 271 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 271 V C 2.407 178.512 176.094 0.018 0.000 1.048 271 V CA 0.713 63.044 62.300 0.053 0.000 1.049 271 V CB -0.285 31.562 31.823 0.040 0.000 0.672 271 V HN 0.100 nan 8.190 nan 0.000 0.457 272 L N 0.481 121.712 121.223 0.013 0.000 2.083 272 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 272 L C 2.495 179.310 176.870 -0.092 0.000 1.083 272 L CA 2.063 56.869 54.840 -0.056 0.000 0.752 272 L CB -0.659 41.295 42.059 -0.176 0.000 0.899 272 L HN 0.221 nan 8.230 nan 0.000 0.433 273 R N -0.633 119.849 120.500 -0.031 0.000 2.066 273 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 273 R C 1.888 178.159 176.300 -0.048 0.000 1.131 273 R CA 1.742 57.734 56.100 -0.179 0.000 0.955 273 R CB -0.284 30.025 30.300 0.014 0.000 0.851 273 R HN 0.380 nan 8.270 nan 0.000 0.432 274 D N -0.122 120.278 120.400 -0.000 0.000 2.178 274 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 274 D C 1.845 178.125 176.300 -0.032 0.000 0.980 274 D CA 1.277 55.277 54.000 -0.001 0.000 0.842 274 D CB -0.082 40.724 40.800 0.009 0.000 0.948 274 D HN 0.197 nan 8.370 nan 0.000 0.472 275 S N 0.362 116.028 115.700 -0.058 0.000 2.357 275 S HA -0.027 4.442 4.470 -0.001 0.000 0.221 275 S C 2.218 176.749 174.600 -0.116 0.000 1.031 275 S CA 0.292 58.448 58.200 -0.074 0.000 0.982 275 S CB -0.045 63.113 63.200 -0.070 0.000 0.853 275 S HN 0.244 nan 8.310 nan 0.000 0.458 276 I N 1.370 121.818 120.570 -0.202 0.000 2.208 276 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 276 I C 2.189 178.198 176.117 -0.180 0.000 1.097 276 I CA 0.897 62.009 61.300 -0.313 0.000 1.363 276 I CB -0.584 36.952 38.000 -0.773 0.000 1.051 276 I HN 0.129 nan 8.210 nan 0.000 0.413 277 V N 0.641 120.530 119.914 -0.043 0.000 2.287 277 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 277 V C 2.511 178.563 176.094 -0.070 0.000 1.053 277 V CA 2.296 64.608 62.300 0.021 0.000 1.027 277 V CB -0.648 31.207 31.823 0.054 0.000 0.646 277 V HN 0.489 nan 8.190 nan 0.000 0.447 278 E N -0.221 119.938 120.200 -0.067 0.000 2.077 278 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 278 E C 2.170 178.711 176.600 -0.098 0.000 0.989 278 E CA 1.491 57.848 56.400 -0.072 0.000 0.800 278 E CB 0.022 29.692 29.700 -0.050 0.000 0.746 278 E HN 0.426 nan 8.360 nan 0.000 0.452 279 V N 1.067 120.919 119.914 -0.103 0.000 2.379 279 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 279 V C 2.357 178.340 176.094 -0.184 0.000 1.044 279 V CA 2.076 64.313 62.300 -0.105 0.000 1.036 279 V CB -0.523 31.266 31.823 -0.056 0.000 0.664 279 V HN 0.364 nan 8.190 nan 0.000 0.453 280 E N -0.021 120.003 120.200 -0.292 0.000 2.097 280 E HA -0.270 4.079 4.350 -0.001 0.000 0.196 280 E C 2.394 178.638 176.600 -0.593 0.000 1.000 280 E CA 1.684 57.618 56.400 -0.777 0.000 0.804 280 E CB -0.201 29.029 29.700 -0.782 0.000 0.740 280 E HN 0.516 nan 8.360 nan 0.000 0.454 281 S N -0.235 115.266 115.700 -0.331 0.000 2.355 281 S HA -0.081 4.388 4.470 -0.001 0.000 0.222 281 S C 1.967 176.466 174.600 -0.167 0.000 1.031 281 S CA 0.936 59.004 58.200 -0.221 0.000 0.993 281 S CB -0.220 62.894 63.200 -0.143 0.000 0.859 281 S HN 0.325 nan 8.310 nan 0.000 0.453 282 L N 0.608 121.742 121.223 -0.148 0.000 2.131 282 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 282 L C 2.584 179.382 176.870 -0.119 0.000 1.092 282 L CA 0.851 55.629 54.840 -0.103 0.000 0.759 282 L CB -0.532 41.478 42.059 -0.081 0.000 0.903 282 L HN 0.469 nan 8.230 nan 0.000 0.435 283 C N -0.576 118.588 119.300 -0.227 0.000 2.505 283 C HA -0.065 4.394 4.460 -0.001 0.000 0.279 283 C C 2.723 177.724 174.990 0.020 0.000 1.316 283 C CA 0.198 59.011 59.018 -0.341 0.000 1.720 283 C CB -0.426 26.913 27.740 -0.668 0.000 2.050 283 C HN 0.411 nan 8.230 nan 0.000 0.493 284 K N 0.761 121.129 120.400 -0.053 0.000 2.147 284 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 284 K C 2.276 178.897 176.600 0.035 0.000 1.049 284 K CA 0.980 57.270 56.287 0.005 0.000 0.936 284 K CB -0.254 32.154 32.500 -0.152 0.000 0.722 284 K HN 0.438 nan 8.250 nan 0.000 0.446 285 R N 1.198 121.701 120.500 0.006 0.000 2.152 285 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 285 R C 1.182 177.527 176.300 0.075 0.000 1.117 285 R CA 1.222 57.338 56.100 0.026 0.000 0.981 285 R CB 0.150 30.453 30.300 0.005 0.000 0.870 285 R HN 0.094 nan 8.270 nan 0.000 0.451 286 E N 0.581 120.858 120.200 0.129 0.000 2.427 286 E HA -0.107 4.242 4.350 -0.001 0.000 0.196 286 E C 0.132 176.835 176.600 0.171 0.000 1.028 286 E CA 0.223 56.730 56.400 0.179 0.000 0.864 286 E CB -0.356 29.526 29.700 0.303 0.000 0.813 286 E HN 0.280 nan 8.360 nan 0.000 0.514 287 N N 1.017 119.817 118.700 0.166 0.000 2.725 287 N HA -0.184 4.555 4.740 -0.001 0.000 0.251 287 N C -0.924 174.668 175.510 0.137 0.000 1.031 287 N CA 0.780 53.912 53.050 0.136 0.000 0.720 287 N CB -1.176 37.366 38.487 0.091 0.000 0.930 287 N HN -0.004 nan 8.380 nan 0.000 0.543 288 S N 0.819 116.627 115.700 0.180 0.000 2.481 288 S HA 0.371 4.840 4.470 -0.001 0.000 0.276 288 S C -2.178 172.466 174.600 0.072 0.000 1.247 288 S CA -1.181 57.075 58.200 0.093 0.000 1.053 288 S CB 0.609 63.808 63.200 -0.001 0.000 0.925 288 S HN 0.245 nan 8.310 nan 0.000 0.491 289 P HA 0.085 nan 4.420 nan 0.000 0.265 289 P C -0.443 176.869 177.300 0.019 0.000 1.193 289 P CA -0.278 62.849 63.100 0.045 0.000 0.765 289 P CB 0.169 31.896 31.700 0.045 0.000 0.823 290 I N 3.781 124.382 120.570 0.052 0.000 2.416 290 I HA 0.216 4.386 4.170 -0.001 0.000 0.288 290 I C 0.984 177.115 176.117 0.024 0.000 1.051 290 I CA -0.436 60.895 61.300 0.051 0.000 1.375 290 I CB 0.453 38.539 38.000 0.144 0.000 1.407 290 I HN 0.200 nan 8.210 nan 0.000 0.516 291 V N 4.504 124.374 119.914 -0.073 0.000 3.167 291 V HA 0.548 4.667 4.120 -0.001 0.000 0.310 291 V C -0.593 175.422 176.094 -0.132 0.000 1.207 291 V CA -1.272 60.969 62.300 -0.099 0.000 1.059 291 V CB 2.134 33.838 31.823 -0.199 0.000 1.079 291 V HN 0.449 nan 8.190 nan 0.000 0.446 292 L N 2.134 123.310 121.223 -0.078 0.000 2.456 292 L HA 0.515 4.854 4.340 -0.001 0.000 0.277 292 L C -0.067 176.834 176.870 0.052 0.000 1.124 292 L CA 0.478 55.285 54.840 -0.055 0.000 0.880 292 L CB -0.631 41.426 42.059 -0.003 0.000 1.192 292 L HN 0.914 nan 8.230 nan 0.000 0.463 293 C N 4.261 123.567 119.300 0.010 0.000 2.358 293 C HA 0.281 4.740 4.460 -0.001 0.000 0.354 293 C C 1.764 176.853 174.990 0.166 0.000 1.183 293 C CA -0.587 58.506 59.018 0.125 0.000 2.150 293 C CB 1.149 28.915 27.740 0.043 0.000 2.361 293 C HN 0.900 nan 8.230 nan 0.000 0.535 294 H N -0.194 118.909 119.070 0.055 0.000 2.384 294 H HA -0.040 4.516 4.556 -0.001 0.000 0.300 294 H C 1.432 176.707 175.328 -0.089 0.000 1.057 294 H CA 2.247 58.202 56.048 -0.154 0.000 1.370 294 H CB 0.293 29.754 29.762 -0.501 0.000 1.417 294 H HN 0.893 nan 8.280 nan 0.000 0.527 295 C N -0.270 119.089 119.300 0.099 0.000 5.766 295 C HA -0.188 4.271 4.460 -0.001 0.000 0.260 295 C C 0.430 175.575 174.990 0.258 0.000 1.803 295 C CA 1.008 60.139 59.018 0.187 0.000 1.580 295 C CB -1.713 26.114 27.740 0.145 0.000 2.585 295 C HN 0.726 nan 8.230 nan 0.000 0.541 296 D N 0.138 120.684 120.400 0.244 0.000 2.879 296 D HA 0.409 5.049 4.640 -0.001 0.000 0.351 296 D C -0.073 176.245 176.300 0.029 0.000 1.239 296 D CA -0.199 53.883 54.000 0.136 0.000 0.771 296 D CB -0.123 40.759 40.800 0.138 0.000 1.176 296 D HN 0.481 nan 8.370 nan 0.000 0.496 297 L N 2.338 123.487 121.223 -0.123 0.000 2.583 297 L HA 0.258 4.597 4.340 -0.001 0.000 0.239 297 L C -0.136 176.640 176.870 -0.157 0.000 1.347 297 L CA -0.529 54.105 54.840 -0.344 0.000 1.246 297 L CB -0.589 41.157 42.059 -0.521 0.000 1.496 297 L HN 0.209 nan 8.230 nan 0.000 0.413 298 L N -1.958 119.137 121.223 -0.214 0.000 2.456 298 L HA 0.355 4.695 4.340 -0.001 0.000 0.257 298 L C 1.610 178.397 176.870 -0.138 0.000 1.162 298 L CA 0.064 54.778 54.840 -0.211 0.000 0.808 298 L CB 0.161 41.997 42.059 -0.371 0.000 1.136 298 L HN 0.256 nan 8.230 nan 0.000 0.466 299 S N -0.346 115.283 115.700 -0.118 0.000 2.400 299 S HA -0.210 4.259 4.470 -0.001 0.000 0.232 299 S C 1.639 176.186 174.600 -0.087 0.000 1.025 299 S CA 1.098 59.245 58.200 -0.088 0.000 0.993 299 S CB -1.100 62.038 63.200 -0.102 0.000 0.808 299 S HN 0.904 nan 8.310 nan 0.000 0.478 300 S N 1.411 117.071 115.700 -0.067 0.000 2.603 300 S HA 0.109 4.578 4.470 -0.001 0.000 0.229 300 S C 1.100 175.677 174.600 -0.038 0.000 0.972 300 S CA 0.463 58.644 58.200 -0.032 0.000 0.935 300 S CB -0.803 62.411 63.200 0.023 0.000 0.769 300 S HN 0.713 nan 8.310 nan 0.000 0.536 301 N N 0.333 118.988 118.700 -0.075 0.000 2.280 301 N HA 0.351 5.090 4.740 -0.001 0.000 0.192 301 N C -0.698 174.766 175.510 -0.077 0.000 1.109 301 N CA -0.014 52.988 53.050 -0.080 0.000 0.855 301 N CB 0.304 38.708 38.487 -0.138 0.000 0.974 301 N HN 0.428 nan 8.380 nan 0.000 0.482 302 I N 1.665 122.196 120.570 -0.065 0.000 2.362 302 I HA 0.350 4.519 4.170 -0.001 0.000 0.289 302 I C -0.674 175.380 176.117 -0.104 0.000 0.994 302 I CA -0.475 60.831 61.300 0.009 0.000 1.158 302 I CB 1.791 39.807 38.000 0.026 0.000 1.315 302 I HN -0.161 nan 8.210 nan 0.000 0.451 303 I N 5.369 125.872 120.570 -0.112 0.000 2.406 303 I HA 0.277 4.447 4.170 -0.001 0.000 0.290 303 I C -0.411 175.537 176.117 -0.282 0.000 0.999 303 I CA -0.627 60.544 61.300 -0.215 0.000 1.124 303 I CB 1.840 39.755 38.000 -0.143 0.000 1.289 303 I HN 0.512 nan 8.210 nan 0.000 0.441 304 N N 4.435 122.835 118.700 -0.499 0.000 2.485 304 N HA 0.252 4.991 4.740 -0.001 0.000 0.243 304 N C -0.978 174.365 175.510 -0.279 0.000 0.987 304 N CA -0.154 52.643 53.050 -0.422 0.000 0.940 304 N CB 0.927 39.041 38.487 -0.622 0.000 1.122 304 N HN 0.432 nan 8.380 nan 0.000 0.509 305 T N 2.925 117.407 114.554 -0.120 0.000 2.781 305 T HA 0.203 4.552 4.350 -0.001 0.000 0.305 305 T C 0.160 174.865 174.700 0.008 0.000 1.001 305 T CA -0.580 61.494 62.100 -0.042 0.000 0.950 305 T CB 0.439 69.276 68.868 -0.050 0.000 0.955 305 T HN 0.171 nan 8.240 nan 0.000 0.471 306 V N 4.267 124.217 119.914 0.061 0.000 2.390 306 V HA 0.520 4.639 4.120 -0.001 0.000 0.260 306 V C 1.215 177.332 176.094 0.040 0.000 1.043 306 V CA 0.435 62.778 62.300 0.072 0.000 1.047 306 V CB -1.047 30.843 31.823 0.113 0.000 1.066 306 V HN 1.255 nan 8.190 nan 0.000 0.481 344 G N 0.998 109.801 108.800 0.004 0.000 2.372 344 G HA2 0.424 4.383 3.960 -0.001 0.000 0.283 344 G HA3 0.424 4.383 3.960 -0.001 0.000 0.283 344 G C -0.493 174.412 174.900 0.008 0.000 1.177 344 G CA -0.274 44.823 45.100 -0.005 0.000 0.842 344 G HN 0.226 nan 8.290 nan 0.000 0.503 345 D N 0.384 120.785 120.400 0.002 0.000 2.425 345 D HA 0.266 4.905 4.640 -0.001 0.000 0.247 345 D C 0.008 176.316 176.300 0.012 0.000 1.147 345 D CA 0.737 54.759 54.000 0.037 0.000 0.879 345 D CB 1.678 42.491 40.800 0.022 0.000 1.179 345 D HN 0.217 nan 8.370 nan 0.000 0.456 346 S N 2.833 118.539 115.700 0.011 0.000 2.707 346 S HA 0.378 4.847 4.470 -0.001 0.000 0.303 346 S C -0.685 173.882 174.600 -0.056 0.000 1.132 346 S CA -0.874 57.308 58.200 -0.031 0.000 1.046 346 S CB 0.314 63.489 63.200 -0.042 0.000 1.004 346 S HN 0.215 nan 8.310 nan 0.000 0.483 347 I N 3.685 124.208 120.570 -0.078 0.000 2.396 347 I HA 0.496 4.665 4.170 -0.001 0.000 0.292 347 I C 0.496 176.465 176.117 -0.247 0.000 0.999 347 I CA -0.086 61.137 61.300 -0.128 0.000 1.310 347 I CB 1.414 39.365 38.000 -0.081 0.000 1.404 347 I HN 0.634 nan 8.210 nan 0.000 0.496 348 S N 5.830 121.385 115.700 -0.241 0.000 2.564 348 S HA 0.704 5.173 4.470 -0.001 0.000 0.274 348 S C -1.075 173.447 174.600 -0.130 0.000 1.124 348 S CA -0.445 57.589 58.200 -0.276 0.000 0.869 348 S CB 1.026 64.138 63.200 -0.148 0.000 1.105 348 S HN 0.189 nan 8.310 nan 0.000 0.472 349 F N 3.465 123.417 119.950 0.004 0.000 2.422 349 F HA 0.667 5.194 4.527 -0.001 0.000 0.333 349 F C 0.554 176.469 175.800 0.192 0.000 1.095 349 F CA -1.465 56.530 58.000 -0.009 0.000 1.038 349 F CB 1.024 39.990 39.000 -0.056 0.000 1.156 349 F HN 0.590 nan 8.300 nan 0.000 0.483 350 I N -1.743 119.010 120.570 0.305 0.000 3.145 350 I HA 0.684 4.854 4.170 -0.001 0.000 0.313 350 I C -1.322 174.982 176.117 0.311 0.000 1.122 350 I CA -1.185 60.309 61.300 0.323 0.000 0.987 350 I CB 2.216 40.306 38.000 0.150 0.000 1.236 350 I HN 0.426 nan 8.210 nan 0.000 0.453 351 D N 2.353 122.959 120.400 0.343 0.000 3.729 351 D HA -0.200 4.439 4.640 -0.001 0.000 0.242 351 D C -0.791 175.561 176.300 0.087 0.000 1.091 351 D CA 0.990 55.124 54.000 0.224 0.000 1.096 351 D CB -1.087 39.803 40.800 0.150 0.000 0.901 351 D HN 0.554 nan 8.370 nan 0.000 0.416 352 F N 0.543 120.489 119.950 -0.005 0.000 2.898 352 F HA 0.181 4.708 4.527 -0.001 0.000 0.290 352 F C 1.791 177.478 175.800 -0.188 0.000 1.195 352 F CA -0.318 57.581 58.000 -0.169 0.000 1.387 352 F CB 0.365 39.341 39.000 -0.040 0.000 0.976 352 F HN 0.005 nan 8.300 nan 0.000 0.510 353 E N -0.748 119.366 120.200 -0.143 0.000 2.153 353 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 353 E C 0.940 177.196 176.600 -0.574 0.000 0.988 353 E CA 1.561 57.728 56.400 -0.388 0.000 0.811 353 E CB -0.213 29.114 29.700 -0.622 0.000 0.746 353 E HN 0.569 nan 8.360 nan 0.000 0.466 354 Y N -0.773 119.482 120.300 -0.074 0.000 2.458 354 Y HA 0.265 4.814 4.550 -0.001 0.000 0.256 354 Y C 0.884 176.718 175.900 -0.111 0.000 1.159 354 Y CA -0.322 57.732 58.100 -0.078 0.000 1.261 354 Y CB 0.524 38.945 38.460 -0.065 0.000 1.119 354 Y HN -0.187 nan 8.280 nan 0.000 0.524 355 S N 1.448 117.124 115.700 -0.041 0.000 2.546 355 S HA 0.329 4.799 4.470 -0.001 0.000 0.290 355 S C -0.189 174.369 174.600 -0.069 0.000 1.290 355 S CA -0.194 57.997 58.200 -0.015 0.000 1.069 355 S CB -0.404 62.914 63.200 0.197 0.000 0.846 355 S HN 0.477 nan 8.310 nan 0.000 0.495 356 C N 3.156 122.371 119.300 -0.141 0.000 3.253 356 C HA 0.628 5.087 4.460 -0.001 0.000 0.342 356 C C -3.342 171.394 174.990 -0.423 0.000 1.306 356 C CA -1.937 56.854 59.018 -0.377 0.000 1.207 356 C CB 0.450 27.961 27.740 -0.381 0.000 1.479 356 C HN 0.566 nan 8.230 nan 0.000 0.469 357 P HA 0.372 nan 4.420 nan 0.000 0.266 357 P C -0.485 176.700 177.300 -0.191 0.000 1.215 357 P CA 0.903 63.739 63.100 -0.441 0.000 0.763 357 P CB 0.170 31.519 31.700 -0.585 0.000 0.806 358 M N 1.179 120.701 119.600 -0.130 0.000 2.755 358 M HA 0.264 4.743 4.480 -0.001 0.000 0.273 358 M C -0.328 175.917 176.300 -0.092 0.000 1.278 358 M CA -1.081 54.152 55.300 -0.112 0.000 0.819 358 M CB 1.898 34.378 32.600 -0.201 0.000 1.694 358 M HN 0.071 nan 8.290 nan 0.000 0.460 359 E N 1.192 121.356 120.200 -0.061 0.000 2.465 359 E HA -0.040 4.309 4.350 -0.001 0.000 0.260 359 E C 0.799 177.263 176.600 -0.227 0.000 0.980 359 E CA 0.275 56.626 56.400 -0.081 0.000 0.927 359 E CB 0.377 30.084 29.700 0.011 0.000 0.934 359 E HN 0.466 nan 8.360 nan 0.000 0.459 360 R N 2.950 123.293 120.500 -0.261 0.000 2.159 360 R HA -0.171 4.168 4.340 -0.001 0.000 0.237 360 R C 1.478 177.599 176.300 -0.298 0.000 1.131 360 R CA 1.532 57.434 56.100 -0.329 0.000 0.982 360 R CB -0.248 29.935 30.300 -0.196 0.000 0.868 360 R HN 0.416 nan 8.270 nan 0.000 0.453 361 A N 0.344 122.853 122.820 -0.519 0.000 2.067 361 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 361 A C 1.826 178.923 177.584 -0.812 0.000 1.156 361 A CA 0.492 52.095 52.037 -0.723 0.000 0.683 361 A CB -0.572 17.876 19.000 -0.921 0.000 0.808 361 A HN 0.538 nan 8.150 nan 0.000 0.455 362 Y N 0.759 120.548 120.300 -0.851 0.000 2.163 362 Y HA -0.189 4.361 4.550 -0.001 0.000 0.288 362 Y C 2.008 177.730 175.900 -0.297 0.000 1.136 362 Y CA 1.991 59.861 58.100 -0.383 0.000 1.147 362 Y CB -0.184 38.164 38.460 -0.186 0.000 0.987 362 Y HN 0.346 nan 8.280 nan 0.000 0.509 363 D N 0.152 120.437 120.400 -0.193 0.000 2.149 363 D HA -0.197 4.443 4.640 -0.001 0.000 0.198 363 D C 2.095 178.154 176.300 -0.402 0.000 0.990 363 D CA 1.848 55.734 54.000 -0.190 0.000 0.839 363 D CB -0.240 40.626 40.800 0.109 0.000 0.948 363 D HN 0.511 nan 8.370 nan 0.000 0.460 364 I N 0.091 120.359 120.570 -0.504 0.000 2.233 364 I HA -0.150 4.020 4.170 -0.001 0.000 0.243 364 I C 2.430 177.863 176.117 -1.141 0.000 1.093 364 I CA 0.929 61.728 61.300 -0.836 0.000 1.380 364 I CB -0.275 37.276 38.000 -0.749 0.000 1.067 364 I HN -0.060 nan 8.210 nan 0.000 0.413 365 A N 0.877 123.188 122.820 -0.849 0.000 1.969 365 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 365 A C 2.040 179.123 177.584 -0.835 0.000 1.169 365 A CA 2.112 53.592 52.037 -0.928 0.000 0.635 365 A CB -0.851 17.680 19.000 -0.782 0.000 0.810 365 A HN 0.474 nan 8.150 nan 0.000 0.445 366 N N -0.789 117.454 118.700 -0.762 0.000 2.106 366 N HA -0.222 4.517 4.740 -0.001 0.000 0.188 366 N C 1.709 176.980 175.510 -0.399 0.000 1.029 366 N CA 1.907 54.588 53.050 -0.616 0.000 0.848 366 N CB -0.383 37.661 38.487 -0.738 0.000 1.007 366 N HN 0.626 nan 8.380 nan 0.000 0.423 367 H N -0.874 117.878 119.070 -0.530 0.000 2.387 367 H HA -0.064 4.492 4.556 -0.001 0.000 0.299 367 H C 1.269 176.467 175.328 -0.218 0.000 1.099 367 H CA 1.740 57.550 56.048 -0.397 0.000 1.315 367 H CB -0.403 29.059 29.762 -0.500 0.000 1.380 367 H HN 0.214 nan 8.280 nan 0.000 0.513 368 F N 0.299 119.893 119.950 -0.594 0.000 2.234 368 F HA -0.099 4.427 4.527 -0.001 0.000 0.299 368 F C 2.256 177.831 175.800 -0.375 0.000 1.087 368 F CA 0.806 58.345 58.000 -0.769 0.000 1.340 368 F CB -0.768 37.859 39.000 -0.622 0.000 1.031 368 F HN 0.266 nan 8.300 nan 0.000 0.500 369 N N 0.282 118.956 118.700 -0.043 0.000 2.244 369 N HA -0.126 4.613 4.740 -0.001 0.000 0.183 369 N C 1.521 177.149 175.510 0.197 0.000 1.016 369 N CA 0.801 53.924 53.050 0.123 0.000 0.866 369 N CB -0.230 38.188 38.487 -0.115 0.000 0.980 369 N HN 0.237 nan 8.380 nan 0.000 0.430 370 E N -0.234 119.979 120.200 0.022 0.000 2.511 370 E HA -0.060 4.289 4.350 -0.001 0.000 0.196 370 E C 1.017 177.662 176.600 0.075 0.000 1.066 370 E CA 0.061 56.443 56.400 -0.030 0.000 0.871 370 E CB -0.195 29.407 29.700 -0.164 0.000 0.863 370 E HN 0.440 nan 8.360 nan 0.000 0.520 371 Y N 1.072 121.318 120.300 -0.090 0.000 2.315 371 Y HA -0.156 4.393 4.550 -0.001 0.000 0.288 371 Y C 2.340 178.239 175.900 -0.001 0.000 1.154 371 Y CA 0.704 58.776 58.100 -0.047 0.000 1.229 371 Y CB -0.726 37.731 38.460 -0.005 0.000 0.980 371 Y HN 0.058 nan 8.280 nan 0.000 0.540 372 A N -0.389 122.560 122.820 0.216 0.000 2.014 372 A HA 0.331 4.651 4.320 -0.001 0.000 0.218 372 A C 1.750 179.309 177.584 -0.042 0.000 1.163 372 A CA 1.106 53.198 52.037 0.090 0.000 0.652 372 A CB -1.080 17.987 19.000 0.111 0.000 0.808 372 A HN 0.553 nan 8.150 nan 0.000 0.449 373 G N -2.303 106.458 108.800 -0.065 0.000 2.782 373 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.228 373 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.228 373 G C 0.158 174.973 174.900 -0.142 0.000 1.372 373 G CA -0.060 44.960 45.100 -0.133 0.000 0.862 373 G HN 0.364 nan 8.290 nan 0.000 0.547 374 F N 0.489 120.450 119.950 0.019 0.000 2.451 374 F HA 0.027 4.553 4.527 -0.001 0.000 0.299 374 F C 2.461 178.298 175.800 0.062 0.000 1.101 374 F CA 1.360 59.409 58.000 0.083 0.000 1.436 374 F CB -0.235 38.765 39.000 -0.001 0.000 1.074 374 F HN 0.443 nan 8.300 nan 0.000 0.553 375 N N -0.555 118.215 118.700 0.117 0.000 2.453 375 N HA -0.130 4.610 4.740 -0.001 0.000 0.183 375 N C 0.432 175.839 175.510 -0.172 0.000 1.041 375 N CA 0.718 53.760 53.050 -0.013 0.000 0.900 375 N CB -0.208 38.255 38.487 -0.039 0.000 0.961 375 N HN 0.156 nan 8.380 nan 0.000 0.443 376 C N 1.219 120.328 119.300 -0.318 0.000 4.454 376 C HA -0.147 4.312 4.460 -0.001 0.000 0.301 376 C C -0.886 173.468 174.990 -1.060 0.000 1.366 376 C CA -0.507 57.938 59.018 -0.956 0.000 2.016 376 C CB -2.463 24.724 27.740 -0.922 0.000 1.253 376 C HN 0.409 nan 8.230 nan 0.000 0.770 377 D N -0.162 119.932 120.400 -0.510 0.000 2.470 377 D HA 0.093 4.732 4.640 -0.001 0.000 0.226 377 D C 1.009 177.254 176.300 -0.091 0.000 1.196 377 D CA -0.069 53.763 54.000 -0.279 0.000 0.979 377 D CB 0.186 40.916 40.800 -0.116 0.000 1.059 377 D HN 0.741 nan 8.370 nan 0.000 0.515 378 W N 1.115 122.480 121.300 0.109 0.000 2.468 378 W HA -0.135 4.524 4.660 -0.001 0.000 0.262 378 W C 1.968 178.511 176.519 0.040 0.000 1.241 378 W CA -0.113 57.321 57.345 0.149 0.000 1.232 378 W CB 0.143 29.715 29.460 0.186 0.000 1.124 378 W HN 0.333 nan 8.180 nan 0.000 0.597 379 D N 0.641 121.157 120.400 0.194 0.000 2.310 379 D HA -0.145 4.494 4.640 -0.001 0.000 0.212 379 D C 1.665 178.018 176.300 0.089 0.000 0.965 379 D CA 0.929 54.983 54.000 0.089 0.000 0.879 379 D CB -0.705 40.123 40.800 0.046 0.000 0.921 379 D HN 0.299 nan 8.370 nan 0.000 0.510 380 L N 1.121 122.425 121.223 0.135 0.000 2.509 380 L HA 0.055 4.394 4.340 -0.001 0.000 0.222 380 L C 1.046 178.052 176.870 0.226 0.000 1.123 380 L CA 0.133 55.062 54.840 0.150 0.000 0.856 380 L CB -0.223 41.911 42.059 0.124 0.000 0.985 380 L HN 0.032 nan 8.230 nan 0.000 0.456 381 T N -1.329 113.361 114.554 0.227 0.000 2.932 381 T HA 0.157 4.506 4.350 -0.001 0.000 0.312 381 T C -2.401 172.284 174.700 -0.026 0.000 1.071 381 T CA -1.372 60.817 62.100 0.148 0.000 1.128 381 T CB 0.237 69.262 68.868 0.262 0.000 0.984 381 T HN -0.138 nan 8.240 nan 0.000 0.549 382 P HA 0.186 nan 4.420 nan 0.000 0.268 382 P C 0.267 177.447 177.300 -0.200 0.000 1.204 382 P CA -0.402 62.524 63.100 -0.291 0.000 0.768 382 P CB 0.411 31.656 31.700 -0.758 0.000 0.842 383 S N 2.200 117.833 115.700 -0.112 0.000 2.617 383 S HA 0.121 4.591 4.470 -0.001 0.000 0.259 383 S C 1.395 175.953 174.600 -0.070 0.000 1.301 383 S CA -0.418 57.730 58.200 -0.086 0.000 0.984 383 S CB 0.512 63.685 63.200 -0.046 0.000 0.954 383 S HN 0.456 nan 8.310 nan 0.000 0.572 384 K N 0.382 120.762 120.400 -0.033 0.000 2.113 384 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 384 K C 1.696 178.346 176.600 0.084 0.000 1.047 384 K CA 1.884 58.187 56.287 0.026 0.000 0.928 384 K CB -0.288 32.229 32.500 0.029 0.000 0.716 384 K HN 0.669 nan 8.250 nan 0.000 0.446 385 E N 0.522 120.751 120.200 0.047 0.000 2.150 385 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 385 E C 1.578 178.268 176.600 0.150 0.000 0.985 385 E CA 1.364 57.807 56.400 0.071 0.000 0.814 385 E CB 0.111 29.815 29.700 0.006 0.000 0.752 385 E HN 0.438 nan 8.360 nan 0.000 0.466 386 E N 0.303 120.555 120.200 0.087 0.000 2.170 386 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 386 E C 1.796 178.456 176.600 0.100 0.000 0.981 386 E CA 0.462 56.933 56.400 0.118 0.000 0.830 386 E CB 0.010 29.742 29.700 0.054 0.000 0.775 386 E HN 0.306 nan 8.360 nan 0.000 0.470 387 E N 0.441 120.607 120.200 -0.057 0.000 2.085 387 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 387 E C 1.750 178.514 176.600 0.274 0.000 0.994 387 E CA 1.019 57.389 56.400 -0.050 0.000 0.801 387 E CB -0.155 29.524 29.700 -0.036 0.000 0.743 387 E HN 0.299 nan 8.360 nan 0.000 0.453 388 Y N 0.335 120.733 120.300 0.163 0.000 2.181 388 Y HA -0.294 4.255 4.550 -0.001 0.000 0.288 388 Y C 2.465 178.509 175.900 0.239 0.000 1.146 388 Y CA 2.200 60.411 58.100 0.184 0.000 1.164 388 Y CB -0.085 38.457 38.460 0.137 0.000 0.982 388 Y HN 0.129 nan 8.280 nan 0.000 0.515 389 H N -1.100 118.229 119.070 0.432 0.000 2.395 389 H HA -0.177 4.378 4.556 -0.001 0.000 0.299 389 H C 1.953 177.558 175.328 0.462 0.000 1.070 389 H CA 1.957 58.246 56.048 0.403 0.000 1.356 389 H CB -0.586 29.384 29.762 0.346 0.000 1.401 389 H HN 0.441 nan 8.280 nan 0.000 0.524 390 F N 0.212 120.375 119.950 0.354 0.000 2.084 390 F HA -0.108 4.418 4.527 -0.001 0.000 0.296 390 F C 2.115 178.074 175.800 0.266 0.000 1.111 390 F CA 1.531 59.749 58.000 0.364 0.000 1.224 390 F CB -0.303 39.020 39.000 0.539 0.000 0.991 390 F HN 0.134 nan 8.300 nan 0.000 0.471 391 I N 0.136 121.006 120.570 0.501 0.000 2.361 391 I HA -0.343 3.826 4.170 -0.001 0.000 0.251 391 I C 2.596 178.752 176.117 0.065 0.000 1.133 391 I CA 1.478 62.948 61.300 0.283 0.000 1.413 391 I CB -0.418 37.702 38.000 0.199 0.000 1.073 391 I HN 0.338 nan 8.210 nan 0.000 0.424 392 M N 0.129 119.677 119.600 -0.086 0.000 2.108 392 M HA -0.287 4.193 4.480 -0.001 0.000 0.261 392 M C 2.110 178.230 176.300 -0.300 0.000 1.066 392 M CA 2.125 57.280 55.300 -0.241 0.000 1.107 392 M CB -0.304 32.111 32.600 -0.308 0.000 1.356 392 M HN 0.262 nan 8.290 nan 0.000 0.406 393 H N -2.038 116.939 119.070 -0.155 0.000 2.482 393 H HA -0.087 4.468 4.556 -0.001 0.000 0.286 393 H C 1.576 176.806 175.328 -0.164 0.000 1.017 393 H CA 1.673 57.613 56.048 -0.181 0.000 1.322 393 H CB -0.130 29.485 29.762 -0.244 0.000 1.426 393 H HN 0.523 nan 8.280 nan 0.000 0.546 394 Y N 1.094 121.288 120.300 -0.177 0.000 2.133 394 Y HA -0.164 4.385 4.550 -0.001 0.000 0.287 394 Y C 1.845 177.694 175.900 -0.084 0.000 1.134 394 Y CA 1.367 59.367 58.100 -0.167 0.000 1.133 394 Y CB -0.329 38.064 38.460 -0.112 0.000 0.987 394 Y HN 0.072 nan 8.280 nan 0.000 0.502 395 L N -0.224 121.001 121.223 0.002 0.000 2.141 395 L HA 0.023 4.363 4.340 -0.001 0.000 0.209 395 L C 1.694 178.492 176.870 -0.119 0.000 1.094 395 L CA 1.015 55.808 54.840 -0.078 0.000 0.763 395 L CB -0.944 41.121 42.059 0.010 0.000 0.908 395 L HN 0.564 nan 8.230 nan 0.000 0.437 396 G N 0.523 109.253 108.800 -0.117 0.000 2.212 396 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.255 396 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.255 396 G C 0.153 174.998 174.900 -0.092 0.000 1.062 396 G CA 0.459 45.494 45.100 -0.108 0.000 0.815 396 G HN 0.357 nan 8.290 nan 0.000 0.497 397 T N -1.537 112.956 114.554 -0.102 0.000 2.894 397 T HA 0.535 4.884 4.350 -0.001 0.000 0.309 397 T C 0.577 175.227 174.700 -0.084 0.000 1.208 397 T CA 0.504 62.559 62.100 -0.074 0.000 1.016 397 T CB 1.188 70.026 68.868 -0.050 0.000 1.192 397 T HN 0.239 nan 8.240 nan 0.000 0.491 398 D N 0.700 121.074 120.400 -0.044 0.000 2.349 398 D HA 0.129 4.768 4.640 -0.001 0.000 0.214 398 D C 0.351 176.666 176.300 0.025 0.000 1.063 398 D CA -0.293 53.703 54.000 -0.006 0.000 0.847 398 D CB 0.135 40.941 40.800 0.011 0.000 0.933 398 D HN 0.423 nan 8.370 nan 0.000 0.513 399 D N 1.718 122.119 120.400 0.002 0.000 2.389 399 D HA -0.092 4.547 4.640 -0.001 0.000 0.263 399 D C 0.933 177.248 176.300 0.027 0.000 1.255 399 D CA 0.228 54.239 54.000 0.018 0.000 0.914 399 D CB 0.823 41.627 40.800 0.006 0.000 1.116 399 D HN 0.318 nan 8.370 nan 0.000 0.502 400 E N 3.246 123.495 120.200 0.083 0.000 2.110 400 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 400 E C 0.979 177.634 176.600 0.092 0.000 0.988 400 E CA 0.909 57.399 56.400 0.149 0.000 0.804 400 E CB 0.333 30.145 29.700 0.187 0.000 0.745 400 E HN 0.496 nan 8.360 nan 0.000 0.458 401 E N 0.498 120.736 120.200 0.063 0.000 2.150 401 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 401 E C 2.327 178.948 176.600 0.034 0.000 0.985 401 E CA 0.619 57.050 56.400 0.052 0.000 0.814 401 E CB -0.130 29.597 29.700 0.044 0.000 0.752 401 E HN 0.410 nan 8.360 nan 0.000 0.466 402 L N 0.509 121.742 121.223 0.016 0.000 2.072 402 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 402 L C 2.526 179.389 176.870 -0.010 0.000 1.079 402 L CA 0.660 55.506 54.840 0.009 0.000 0.752 402 L CB -0.327 41.734 42.059 0.003 0.000 0.906 402 L HN 0.059 nan 8.230 nan 0.000 0.436 403 I N -0.036 120.489 120.570 -0.075 0.000 2.142 403 I HA -0.308 3.862 4.170 -0.001 0.000 0.240 403 I C 2.164 178.229 176.117 -0.087 0.000 1.078 403 I CA 1.240 62.431 61.300 -0.182 0.000 1.343 403 I CB -0.518 37.148 38.000 -0.558 0.000 1.046 403 I HN 0.321 nan 8.210 nan 0.000 0.405 404 N N 0.573 119.269 118.700 -0.007 0.000 2.223 404 N HA -0.226 4.513 4.740 -0.001 0.000 0.185 404 N C 1.813 177.365 175.510 0.070 0.000 1.016 404 N CA 1.001 54.096 53.050 0.075 0.000 0.863 404 N CB -0.419 38.138 38.487 0.116 0.000 0.983 404 N HN 0.472 nan 8.380 nan 0.000 0.429 405 Q N 0.562 120.395 119.800 0.055 0.000 2.084 405 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 405 Q C 1.850 177.892 176.000 0.069 0.000 0.978 405 Q CA 0.990 56.830 55.803 0.062 0.000 0.844 405 Q CB -0.236 28.534 28.738 0.053 0.000 0.898 405 Q HN 0.257 nan 8.270 nan 0.000 0.426 406 L N 0.837 122.096 121.223 0.061 0.000 2.156 406 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 406 L C 2.213 179.132 176.870 0.081 0.000 1.095 406 L CA 1.155 56.034 54.840 0.064 0.000 0.770 406 L CB -0.490 41.609 42.059 0.068 0.000 0.914 406 L HN 0.221 nan 8.230 nan 0.000 0.439 407 I N -0.818 119.809 120.570 0.095 0.000 2.226 407 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 407 I C 2.649 178.853 176.117 0.145 0.000 1.100 407 I CA 1.261 62.643 61.300 0.137 0.000 1.374 407 I CB -0.283 37.801 38.000 0.140 0.000 1.057 407 I HN 0.229 nan 8.210 nan 0.000 0.413 408 R N 0.708 121.281 120.500 0.122 0.000 2.092 408 R HA -0.186 4.153 4.340 -0.001 0.000 0.231 408 R C 2.289 178.680 176.300 0.152 0.000 1.119 408 R CA 1.393 57.567 56.100 0.125 0.000 0.970 408 R CB -0.122 30.238 30.300 0.100 0.000 0.864 408 R HN 0.337 nan 8.270 nan 0.000 0.440 409 E N 0.581 120.866 120.200 0.141 0.000 2.077 409 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 409 E C 1.872 178.615 176.600 0.237 0.000 0.989 409 E CA 1.655 58.154 56.400 0.165 0.000 0.800 409 E CB -0.142 29.613 29.700 0.093 0.000 0.746 409 E HN 0.562 nan 8.360 nan 0.000 0.452 410 I N -0.990 119.677 120.570 0.161 0.000 2.830 410 I HA -0.163 4.006 4.170 -0.001 0.000 0.263 410 I C 1.839 178.180 176.117 0.373 0.000 1.230 410 I CA 0.410 61.805 61.300 0.159 0.000 1.480 410 I CB -0.158 37.854 38.000 0.020 0.000 1.095 410 I HN -0.010 nan 8.210 nan 0.000 0.455 411 Q N 2.130 122.153 119.800 0.371 0.000 2.062 411 Q HA -0.137 4.202 4.340 -0.001 0.000 0.209 411 Q C -0.160 176.077 176.000 0.394 0.000 0.996 411 Q CA 2.320 58.361 55.803 0.397 0.000 0.859 411 Q CB -2.069 26.807 28.738 0.230 0.000 0.920 411 Q HN 0.518 nan 8.270 nan 0.000 0.415 412 P HA -0.062 nan 4.420 nan 0.000 0.237 412 P C 0.737 178.067 177.300 0.050 0.000 1.178 412 P CA 0.796 63.957 63.100 0.102 0.000 0.766 412 P CB -0.286 31.386 31.700 -0.047 0.000 0.876 413 F N -2.333 117.692 119.950 0.125 0.000 2.780 413 F HA 0.053 4.579 4.527 -0.002 0.000 0.299 413 F C 2.189 177.917 175.800 -0.120 0.000 1.146 413 F CA 0.446 58.468 58.000 0.038 0.000 1.428 413 F CB -0.905 38.090 39.000 -0.010 0.000 1.115 413 F HN -0.173 nan 8.300 nan 0.000 0.583 414 Y N 0.318 120.641 120.300 0.038 0.000 2.097 414 Y HA -0.254 4.296 4.550 -0.001 0.000 0.282 414 Y C 2.367 178.048 175.900 -0.366 0.000 1.152 414 Y CA 1.769 59.759 58.100 -0.182 0.000 1.136 414 Y CB -0.676 37.799 38.460 0.024 0.000 0.975 414 Y HN -0.021 nan 8.280 nan 0.000 0.498 415 I N -1.458 119.148 120.570 0.061 0.000 2.226 415 I HA -0.346 3.823 4.170 -0.001 0.000 0.245 415 I C 2.705 178.822 176.117 -0.000 0.000 1.100 415 I CA 1.205 62.534 61.300 0.048 0.000 1.374 415 I CB -0.673 37.369 38.000 0.070 0.000 1.057 415 I HN 0.363 nan 8.210 nan 0.000 0.413 416 C N 0.096 119.402 119.300 0.010 0.000 2.413 416 C HA -0.202 4.257 4.460 -0.001 0.000 0.277 416 C C 3.330 178.381 174.990 0.102 0.000 1.265 416 C CA 1.774 60.822 59.018 0.050 0.000 1.752 416 C CB -0.932 26.853 27.740 0.074 0.000 1.998 416 C HN 0.586 nan 8.230 nan 0.000 0.489 417 S N -1.092 114.615 115.700 0.013 0.000 2.383 417 S HA -0.157 4.312 4.470 -0.001 0.000 0.227 417 S C 1.872 176.470 174.600 -0.002 0.000 1.026 417 S CA 1.419 59.586 58.200 -0.055 0.000 0.981 417 S CB -0.597 62.364 63.200 -0.399 0.000 0.818 417 S HN 0.815 nan 8.310 nan 0.000 0.472 418 H N 1.155 120.201 119.070 -0.041 0.000 2.326 418 H HA 0.039 4.595 4.556 -0.001 0.000 0.301 418 H C 2.241 177.582 175.328 0.021 0.000 1.081 418 H CA 1.654 57.665 56.048 -0.063 0.000 1.334 418 H CB -0.728 28.880 29.762 -0.256 0.000 1.385 418 H HN 0.431 nan 8.280 nan 0.000 0.504 419 I N 0.955 121.595 120.570 0.117 0.000 2.208 419 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 419 I C 2.659 178.821 176.117 0.076 0.000 1.097 419 I CA 1.158 62.493 61.300 0.059 0.000 1.363 419 I CB -0.322 37.669 38.000 -0.016 0.000 1.051 419 I HN 0.267 nan 8.210 nan 0.000 0.413 420 N N 0.642 119.362 118.700 0.034 0.000 2.043 420 N HA -0.224 4.515 4.740 -0.001 0.000 0.193 420 N C 1.898 177.406 175.510 -0.003 0.000 1.037 420 N CA 1.934 54.963 53.050 -0.036 0.000 0.851 420 N CB -0.228 38.115 38.487 -0.239 0.000 1.027 420 N HN 0.379 nan 8.380 nan 0.000 0.422 421 W N 0.844 122.250 121.300 0.176 0.000 2.518 421 W HA 0.172 4.832 4.660 -0.001 0.000 0.273 421 W C 2.567 179.280 176.519 0.324 0.000 1.247 421 W CA 0.477 57.961 57.345 0.232 0.000 1.288 421 W CB -0.632 28.937 29.460 0.182 0.000 1.107 421 W HN 0.148 nan 8.180 nan 0.000 0.586 422 G N 0.948 109.979 108.800 0.385 0.000 2.459 422 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 422 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 422 G C 1.439 176.477 174.900 0.229 0.000 1.183 422 G CA 1.141 46.397 45.100 0.261 0.000 0.776 422 G HN 0.178 nan 8.290 nan 0.000 0.552 423 L N -1.410 119.922 121.223 0.180 0.000 2.093 423 L HA 0.002 4.341 4.340 -0.001 0.000 0.208 423 L C 2.613 179.473 176.870 -0.016 0.000 1.085 423 L CA 1.163 56.076 54.840 0.122 0.000 0.755 423 L CB -0.392 41.785 42.059 0.196 0.000 0.904 423 L HN 0.489 nan 8.230 nan 0.000 0.435 424 W N 0.396 121.508 121.300 -0.314 0.000 2.355 424 W HA -0.232 4.427 4.660 -0.002 0.000 0.309 424 W C 2.893 179.327 176.519 -0.142 0.000 1.206 424 W CA 1.816 58.831 57.345 -0.550 0.000 1.284 424 W CB -0.186 28.970 29.460 -0.506 0.000 1.145 424 W HN -0.031 nan 8.180 nan 0.000 0.502 425 S N 0.317 116.227 115.700 0.350 0.000 2.356 425 S HA -0.205 4.264 4.470 -0.001 0.000 0.223 425 S C 1.998 176.648 174.600 0.083 0.000 1.032 425 S CA 1.758 60.146 58.200 0.313 0.000 1.005 425 S CB -0.680 63.043 63.200 0.873 0.000 0.867 425 S HN 0.334 nan 8.310 nan 0.000 0.449 426 L N 0.928 122.220 121.223 0.116 0.000 2.043 426 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 426 L C 2.449 179.272 176.870 -0.079 0.000 1.075 426 L CA 1.203 56.076 54.840 0.055 0.000 0.752 426 L CB -0.535 41.581 42.059 0.095 0.000 0.891 426 L HN 0.348 nan 8.230 nan 0.000 0.432 427 L N -0.883 120.222 121.223 -0.198 0.000 2.046 427 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 427 L C 2.885 179.509 176.870 -0.409 0.000 1.077 427 L CA 1.065 55.741 54.840 -0.274 0.000 0.747 427 L CB -0.384 41.475 42.059 -0.334 0.000 0.896 427 L HN 0.355 nan 8.230 nan 0.000 0.432 428 Q N -0.519 118.844 119.800 -0.729 0.000 2.124 428 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 428 Q C 2.205 177.796 176.000 -0.683 0.000 0.977 428 Q CA 1.575 56.757 55.803 -1.035 0.000 0.850 428 Q CB -0.695 26.785 28.738 -2.096 0.000 0.901 428 Q HN 0.557 nan 8.270 nan 0.000 0.429 429 G N -0.003 108.600 108.800 -0.330 0.000 2.559 429 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.216 429 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.216 429 G C 1.285 176.180 174.900 -0.009 0.000 1.126 429 G CA 0.327 45.435 45.100 0.014 0.000 0.778 429 G HN 0.160 nan 8.290 nan 0.000 0.543 430 M N -0.654 118.909 119.600 -0.061 0.000 2.435 430 M HA 0.159 4.638 4.480 -0.001 0.000 0.265 430 M C 0.520 176.861 176.300 0.069 0.000 1.104 430 M CA 0.759 56.059 55.300 0.000 0.000 1.140 430 M CB -0.194 32.399 32.600 -0.012 0.000 1.372 430 M HN 0.235 nan 8.290 nan 0.000 0.456 431 H N 0.624 119.635 119.070 -0.098 0.000 2.734 431 H HA 0.347 4.902 4.556 -0.001 0.000 0.247 431 H C -1.137 174.140 175.328 -0.084 0.000 1.415 431 H CA -0.065 55.941 56.048 -0.071 0.000 1.514 431 H CB 0.451 30.175 29.762 -0.064 0.000 1.841 431 H HN 0.251 nan 8.280 nan 0.000 0.609 437 D N 5.554 125.493 120.400 -0.767 0.000 2.483 437 D HA 0.196 4.835 4.640 -0.001 0.000 0.220 437 D C 0.820 176.975 176.300 -0.242 0.000 1.173 437 D CA 0.267 54.025 54.000 -0.404 0.000 0.964 437 D CB 0.033 40.638 40.800 -0.325 0.000 1.046 437 D HN 0.465 nan 8.370 nan 0.000 0.517 438 F N 1.678 121.758 119.950 0.217 0.000 2.186 438 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 438 F C 2.222 178.165 175.800 0.239 0.000 1.090 438 F CA 0.441 58.645 58.000 0.339 0.000 1.307 438 F CB 0.014 39.122 39.000 0.180 0.000 1.019 438 F HN 0.354 nan 8.300 nan 0.000 0.489 439 I N -0.156 120.596 120.570 0.303 0.000 2.252 439 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 439 I C 2.179 178.397 176.117 0.168 0.000 1.102 439 I CA 1.085 62.504 61.300 0.197 0.000 1.385 439 I CB -0.478 37.593 38.000 0.120 0.000 1.064 439 I HN 0.140 nan 8.210 nan 0.000 0.414 440 N N 0.017 118.793 118.700 0.126 0.000 2.171 440 N HA -0.206 4.533 4.740 -0.001 0.000 0.184 440 N C 1.891 177.491 175.510 0.149 0.000 1.021 440 N CA 1.249 54.354 53.050 0.092 0.000 0.854 440 N CB -0.231 38.270 38.487 0.023 0.000 0.994 440 N HN 0.343 nan 8.380 nan 0.000 0.426 441 Y N 1.464 121.823 120.300 0.098 0.000 2.181 441 Y HA -0.095 4.454 4.550 -0.001 0.000 0.288 441 Y C 2.360 178.434 175.900 0.291 0.000 1.146 441 Y CA 1.904 60.128 58.100 0.208 0.000 1.164 441 Y CB -0.703 37.952 38.460 0.325 0.000 0.982 441 Y HN 0.011 nan 8.280 nan 0.000 0.515 442 G N 0.074 109.093 108.800 0.366 0.000 2.440 442 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.218 442 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.218 442 G C 1.494 176.472 174.900 0.129 0.000 1.154 442 G CA 1.306 46.560 45.100 0.258 0.000 0.767 442 G HN 0.334 nan 8.290 nan 0.000 0.552 443 M N 0.697 120.362 119.600 0.109 0.000 2.288 443 M HA 0.020 4.500 4.480 -0.001 0.000 0.266 443 M C 2.639 178.967 176.300 0.047 0.000 1.072 443 M CA 1.091 56.434 55.300 0.070 0.000 1.132 443 M CB -1.266 31.375 32.600 0.068 0.000 1.386 443 M HN 0.145 nan 8.290 nan 0.000 0.432 444 T N 0.388 114.963 114.554 0.034 0.000 2.821 444 T HA -0.064 4.285 4.350 -0.001 0.000 0.267 444 T C 2.013 176.755 174.700 0.069 0.000 1.046 444 T CA 0.879 63.006 62.100 0.045 0.000 1.139 444 T CB -0.028 68.840 68.868 0.000 0.000 0.871 444 T HN 0.212 nan 8.240 nan 0.000 0.454 445 R N 1.166 121.656 120.500 -0.017 0.000 2.062 445 R HA 0.141 4.481 4.340 -0.001 0.000 0.231 445 R C 2.501 178.782 176.300 -0.032 0.000 1.136 445 R CA 0.908 57.016 56.100 0.015 0.000 0.948 445 R CB -1.268 29.066 30.300 0.056 0.000 0.845 445 R HN 0.393 nan 8.270 nan 0.000 0.430 446 L N 0.538 121.768 121.223 0.012 0.000 2.127 446 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 446 L C 2.299 179.145 176.870 -0.040 0.000 1.089 446 L CA 1.474 56.308 54.840 -0.010 0.000 0.757 446 L CB -0.746 41.317 42.059 0.007 0.000 0.899 446 L HN 0.219 nan 8.230 nan 0.000 0.434 447 T N -0.076 114.466 114.554 -0.021 0.000 2.708 447 T HA -0.176 4.173 4.350 -0.001 0.000 0.266 447 T C 2.041 176.698 174.700 -0.072 0.000 1.037 447 T CA 1.350 63.443 62.100 -0.011 0.000 1.146 447 T CB -0.234 68.660 68.868 0.044 0.000 0.865 447 T HN 0.465 nan 8.240 nan 0.000 0.435 448 A N 1.955 124.659 122.820 -0.195 0.000 1.940 448 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 448 A C 2.544 179.801 177.584 -0.545 0.000 1.176 448 A CA 2.196 53.902 52.037 -0.551 0.000 0.631 448 A CB -0.984 17.198 19.000 -1.363 0.000 0.814 448 A HN 0.620 nan 8.150 nan 0.000 0.446 449 S N -1.505 113.965 115.700 -0.384 0.000 2.465 449 S HA -0.167 4.303 4.470 -0.001 0.000 0.241 449 S C 1.461 176.034 174.600 -0.044 0.000 1.000 449 S CA 1.432 59.561 58.200 -0.119 0.000 0.964 449 S CB -1.012 62.167 63.200 -0.035 0.000 0.763 449 S HN 0.566 nan 8.310 nan 0.000 0.512 450 C N 0.745 120.015 119.300 -0.049 0.000 3.038 450 C HA 0.518 4.977 4.460 -0.001 0.000 0.279 450 C C 0.739 175.728 174.990 -0.001 0.000 1.276 450 C CA -0.933 58.075 59.018 -0.016 0.000 1.697 450 C CB -1.192 26.540 27.740 -0.014 0.000 2.032 450 C HN 0.527 nan 8.230 nan 0.000 0.636 451 L N 2.272 123.499 121.223 0.007 0.000 2.349 451 L HA 0.207 4.546 4.340 -0.001 0.000 0.275 451 L C -1.244 175.625 176.870 -0.002 0.000 1.115 451 L CA -1.227 53.621 54.840 0.014 0.000 0.820 451 L CB 0.949 43.029 42.059 0.034 0.000 1.135 451 L HN -0.050 nan 8.230 nan 0.000 0.445 452 P HA -0.210 nan 4.420 nan 0.000 0.216 452 P C 1.555 178.784 177.300 -0.118 0.000 1.150 452 P CA 1.410 64.477 63.100 -0.054 0.000 0.843 452 P CB 0.035 31.703 31.700 -0.053 0.000 0.787 453 I N -6.028 114.417 120.570 -0.208 0.000 2.567 453 I HA -0.182 3.987 4.170 -0.001 0.000 0.257 453 I C 1.704 177.470 176.117 -0.585 0.000 1.184 453 I CA 1.736 62.794 61.300 -0.404 0.000 1.451 453 I CB -0.977 36.708 38.000 -0.525 0.000 1.089 453 I HN -0.160 nan 8.210 nan 0.000 0.441 454 F N 0.842 120.688 119.950 -0.174 0.000 2.437 454 F HA 0.215 4.741 4.527 -0.001 0.000 0.288 454 F C 2.547 178.285 175.800 -0.104 0.000 1.085 454 F CA 0.149 58.047 58.000 -0.170 0.000 1.430 454 F CB -0.180 38.742 39.000 -0.130 0.000 1.120 454 F HN -0.226 nan 8.300 nan 0.000 0.556 455 R N 0.287 120.830 120.500 0.072 0.000 2.148 455 R HA -0.052 4.287 4.340 -0.001 0.000 0.223 455 R C 2.085 178.386 176.300 0.002 0.000 1.088 455 R CA 1.338 57.461 56.100 0.038 0.000 0.985 455 R CB -1.068 29.243 30.300 0.019 0.000 0.880 455 R HN 0.334 nan 8.270 nan 0.000 0.451 456 S N 0.083 115.762 115.700 -0.036 0.000 2.562 456 S HA 0.050 4.520 4.470 -0.001 0.000 0.221 456 S C 1.590 176.162 174.600 -0.046 0.000 0.975 456 S CA 0.269 58.442 58.200 -0.046 0.000 0.918 456 S CB 0.163 63.323 63.200 -0.068 0.000 0.772 456 S HN 0.180 nan 8.310 nan 0.000 0.531 457 K N 0.772 121.141 120.400 -0.051 0.000 2.155 457 K HA 0.145 4.464 4.320 -0.001 0.000 0.203 457 K C 0.647 177.258 176.600 0.020 0.000 1.052 457 K CA 0.403 56.664 56.287 -0.043 0.000 0.948 457 K CB -0.184 32.267 32.500 -0.082 0.000 0.728 457 K HN 0.248 nan 8.250 nan 0.000 0.448 458 V N 0.000 119.934 119.914 0.033 0.000 2.409 458 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 458 V CA 0.000 62.328 62.300 0.046 0.000 1.235 458 V CB 0.000 31.845 31.823 0.036 0.000 1.184 458 V HN 0.000 nan 8.190 nan 0.000 0.556