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 2yx2_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRVQFKRMKA AEWARSDVIL LESEIGFETD TGFARAGDGH NRFSDLGYIS DATA SEQUENCE PLDYNLLTNK PNIDGLATKV ETAQKLQQKA DKETVYTKAE SKQELDKKLN DATA SEQUENCE LKGGVMTGQL KFKPAATVAY SSSTGGAVNI DLSSTRGAGV VVYSDNDTSD DATA SEQUENCE GPLMSLRTGK ETFNQSALFV DYKGTTNAVN IAMRQPTTPN FSSALNITSG DATA SEQUENCE NENGSAMQLR GSEKALGTLK ITHENPSIGA DYDKNAAALS IDIVKKTNGA DATA SEQUENCE GTAAQGIYIN STSGTTGKLL RIRNLSDDKF YVKSDGGFYA KETSQIDGNL DATA SEQUENCE KLKDPTANDH AATKAYVDKA ISELKKLILK KH 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.845 176.870 -0.041 0.000 1.165 7 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 7 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 8 R N 1.816 122.283 120.500 -0.054 0.000 2.272 8 R HA 0.761 5.099 4.340 -0.002 0.000 0.323 8 R C -0.965 175.269 176.300 -0.109 0.000 1.002 8 R CA -0.570 55.492 56.100 -0.062 0.000 0.900 8 R CB 1.433 31.703 30.300 -0.049 0.000 1.151 8 R HN 0.474 nan 8.270 nan 0.000 0.507 9 V N 4.457 124.280 119.914 -0.151 0.000 2.530 9 V HA 0.170 4.288 4.120 -0.002 0.000 0.282 9 V C 0.211 176.045 176.094 -0.434 0.000 1.048 9 V CA -0.146 61.970 62.300 -0.307 0.000 0.997 9 V CB 1.435 33.032 31.823 -0.378 0.000 0.987 9 V HN 0.714 nan 8.190 nan 0.000 0.477 10 Q N 3.052 122.588 119.800 -0.441 0.000 2.301 10 Q HA 0.641 4.979 4.340 -0.002 0.000 0.267 10 Q C -1.514 174.182 176.000 -0.507 0.000 1.035 10 Q CA -0.524 55.047 55.803 -0.386 0.000 0.856 10 Q CB 2.630 31.280 28.738 -0.146 0.000 1.337 10 Q HN 0.630 nan 8.270 nan 0.000 0.450 11 F N 0.425 120.391 119.950 0.027 0.000 2.492 11 F HA 0.376 4.902 4.527 -0.002 0.000 0.327 11 F C 0.285 176.184 175.800 0.165 0.000 1.079 11 F CA -1.108 56.955 58.000 0.105 0.000 0.967 11 F CB 1.122 40.205 39.000 0.139 0.000 1.169 11 F HN 0.252 nan 8.300 nan 0.000 0.472 12 K N 2.561 123.186 120.400 0.375 0.000 2.513 12 K HA 0.007 4.325 4.320 -0.002 0.000 0.275 12 K C -0.301 176.589 176.600 0.484 0.000 1.025 12 K CA 0.740 57.235 56.287 0.347 0.000 1.125 12 K CB 0.236 32.988 32.500 0.421 0.000 0.843 12 K HN 0.763 nan 8.250 nan 0.000 0.486 13 R N 3.098 123.762 120.500 0.274 0.000 2.692 13 R HA 0.662 5.001 4.340 -0.002 0.000 0.269 13 R C -1.055 175.209 176.300 -0.060 0.000 1.030 13 R CA -1.124 55.174 56.100 0.330 0.000 0.882 13 R CB 1.323 31.892 30.300 0.448 0.000 1.250 13 R HN 0.645 nan 8.270 nan 0.000 0.465 14 M N -0.778 118.740 119.600 -0.137 0.000 3.122 14 M HA 0.370 4.848 4.480 -0.002 0.000 0.267 14 M C -1.746 174.416 176.300 -0.231 0.000 0.971 14 M CA -1.307 53.779 55.300 -0.356 0.000 0.788 14 M CB 1.594 33.737 32.600 -0.761 0.000 1.611 14 M HN 0.443 nan 8.290 nan 0.000 0.560 15 K N 0.945 121.240 120.400 -0.175 0.000 2.380 15 K HA 0.324 4.642 4.320 -0.002 0.000 0.267 15 K C 1.120 177.729 176.600 0.014 0.000 0.990 15 K CA 0.769 57.016 56.287 -0.066 0.000 0.946 15 K CB 1.135 33.599 32.500 -0.060 0.000 0.937 15 K HN 0.789 nan 8.250 nan 0.000 0.491 16 A N 2.790 125.664 122.820 0.090 0.000 1.869 16 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 16 A C 2.220 179.893 177.584 0.149 0.000 1.203 16 A CA 2.648 54.791 52.037 0.177 0.000 0.638 16 A CB -0.895 18.193 19.000 0.148 0.000 0.831 16 A HN 0.844 nan 8.150 nan 0.000 0.450 17 A N -0.463 122.403 122.820 0.078 0.000 2.024 17 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 17 A C 1.867 179.468 177.584 0.029 0.000 1.164 17 A CA 1.792 53.863 52.037 0.058 0.000 0.643 17 A CB -0.560 18.459 19.000 0.031 0.000 0.806 17 A HN 0.732 nan 8.150 nan 0.000 0.451 18 E N -1.548 118.634 120.200 -0.030 0.000 2.076 18 E HA -0.188 4.161 4.350 -0.002 0.000 0.190 18 E C 1.819 178.348 176.600 -0.119 0.000 0.979 18 E CA 0.916 57.248 56.400 -0.114 0.000 0.807 18 E CB -0.284 29.284 29.700 -0.220 0.000 0.761 18 E HN 0.852 nan 8.360 nan 0.000 0.454 19 W N 1.529 122.729 121.300 -0.167 0.000 2.318 19 W HA -0.245 4.413 4.660 -0.002 0.000 0.313 19 W C 2.711 179.197 176.519 -0.056 0.000 1.221 19 W CA 1.073 58.275 57.345 -0.238 0.000 1.266 19 W CB -0.250 28.856 29.460 -0.589 0.000 1.150 19 W HN 0.104 nan 8.180 nan 0.000 0.496 20 A N 0.880 123.855 122.820 0.258 0.000 1.997 20 A HA -0.248 4.070 4.320 -0.002 0.000 0.221 20 A C 1.677 179.342 177.584 0.135 0.000 1.172 20 A CA 2.104 54.253 52.037 0.187 0.000 0.645 20 A CB -0.819 18.260 19.000 0.132 0.000 0.813 20 A HN 0.539 nan 8.150 nan 0.000 0.454 21 R N -1.072 119.486 120.500 0.098 0.000 2.727 21 R HA 0.431 4.770 4.340 -0.002 0.000 0.410 21 R C -0.152 176.181 176.300 0.054 0.000 1.101 21 R CA 0.335 56.475 56.100 0.067 0.000 1.045 21 R CB -0.134 30.188 30.300 0.036 0.000 1.380 21 R HN 0.157 nan 8.270 nan 0.000 0.587 22 S N 1.132 116.890 115.700 0.097 0.000 2.541 22 S HA 0.099 4.568 4.470 -0.002 0.000 0.283 22 S C 0.461 175.137 174.600 0.127 0.000 1.196 22 S CA -0.655 57.593 58.200 0.081 0.000 1.062 22 S CB 1.269 64.515 63.200 0.077 0.000 1.009 22 S HN 0.496 nan 8.310 nan 0.000 0.502 23 D N 3.113 123.567 120.400 0.089 0.000 2.328 23 D HA 0.035 4.674 4.640 -0.002 0.000 0.221 23 D C 0.159 176.527 176.300 0.114 0.000 1.072 23 D CA -0.095 53.959 54.000 0.091 0.000 0.850 23 D CB -0.286 40.549 40.800 0.058 0.000 0.922 23 D HN 0.252 nan 8.370 nan 0.000 0.516 24 V N 2.022 122.031 119.914 0.159 0.000 2.479 24 V HA 0.035 4.153 4.120 -0.002 0.000 0.281 24 V C 0.390 176.614 176.094 0.215 0.000 1.031 24 V CA -0.325 62.090 62.300 0.192 0.000 1.038 24 V CB 0.892 32.872 31.823 0.262 0.000 0.981 24 V HN 0.126 nan 8.190 nan 0.000 0.478 25 I N 6.561 127.221 120.570 0.150 0.000 2.291 25 I HA 0.275 4.443 4.170 -0.002 0.000 0.290 25 I C 0.319 176.506 176.117 0.116 0.000 1.050 25 I CA -0.610 60.760 61.300 0.115 0.000 1.245 25 I CB 0.672 38.721 38.000 0.082 0.000 1.405 25 I HN 0.430 nan 8.210 nan 0.000 0.478 26 L N 6.151 127.443 121.223 0.115 0.000 2.490 26 L HA 0.078 4.417 4.340 -0.002 0.000 0.274 26 L C 0.692 177.588 176.870 0.043 0.000 1.201 26 L CA -0.094 54.803 54.840 0.094 0.000 0.869 26 L CB 0.337 42.428 42.059 0.053 0.000 1.123 26 L HN 0.363 nan 8.230 nan 0.000 0.484 27 L N 2.640 123.899 121.223 0.061 0.000 2.483 27 L HA -0.000 4.338 4.340 -0.002 0.000 0.277 27 L C 0.962 177.840 176.870 0.014 0.000 1.248 27 L CA 0.067 54.932 54.840 0.042 0.000 0.825 27 L CB 0.072 42.164 42.059 0.055 0.000 1.096 27 L HN 0.623 nan 8.230 nan 0.000 0.512 28 E N 0.944 121.149 120.200 0.008 0.000 2.480 28 E HA -0.085 4.263 4.350 -0.002 0.000 0.258 28 E C 0.832 177.431 176.600 -0.002 0.000 0.984 28 E CA 0.773 57.167 56.400 -0.009 0.000 0.930 28 E CB 0.342 30.045 29.700 0.005 0.000 0.936 28 E HN 0.753 nan 8.360 nan 0.000 0.466 29 S N 2.238 117.924 115.700 -0.022 0.000 2.981 29 S HA -0.323 4.145 4.470 -0.002 0.000 0.274 29 S C 0.149 174.759 174.600 0.017 0.000 1.297 29 S CA 1.470 59.663 58.200 -0.011 0.000 1.266 29 S CB -1.432 61.771 63.200 0.005 0.000 1.542 29 S HN 0.742 nan 8.310 nan 0.000 0.674 30 E N 1.071 121.292 120.200 0.035 0.000 2.324 30 E HA 0.441 4.789 4.350 -0.002 0.000 0.271 30 E C 0.053 176.697 176.600 0.073 0.000 1.028 30 E CA -0.348 56.108 56.400 0.093 0.000 0.890 30 E CB 0.340 30.108 29.700 0.114 0.000 1.004 30 E HN 0.623 nan 8.360 nan 0.000 0.431 31 I N 3.589 124.221 120.570 0.103 0.000 2.395 31 I HA 0.251 4.419 4.170 -0.002 0.000 0.289 31 I C 0.722 176.917 176.117 0.131 0.000 1.023 31 I CA -0.133 61.143 61.300 -0.041 0.000 1.350 31 I CB 1.370 39.086 38.000 -0.473 0.000 1.409 31 I HN 0.513 nan 8.210 nan 0.000 0.507 32 G N 5.663 114.544 108.800 0.135 0.000 2.452 32 G HA2 0.580 4.538 3.960 -0.002 0.000 0.324 32 G HA3 0.580 4.538 3.960 -0.002 0.000 0.324 32 G C -1.626 173.499 174.900 0.374 0.000 1.214 32 G CA -0.324 44.971 45.100 0.325 0.000 0.947 32 G HN 0.373 nan 8.290 nan 0.000 0.478 33 F N 1.023 121.169 119.950 0.327 0.000 2.482 33 F HA 0.476 5.002 4.527 -0.002 0.000 0.331 33 F C 0.176 176.208 175.800 0.387 0.000 1.115 33 F CA -1.053 57.114 58.000 0.279 0.000 0.955 33 F CB 2.069 41.211 39.000 0.237 0.000 1.136 33 F HN 0.433 nan 8.300 nan 0.000 0.452 34 E N 4.073 124.034 120.200 -0.399 0.000 1.936 34 E HA 0.085 4.433 4.350 -0.002 0.000 0.267 34 E C 1.056 177.311 176.600 -0.575 0.000 1.076 34 E CA 0.185 56.446 56.400 -0.233 0.000 0.870 34 E CB 0.653 30.321 29.700 -0.054 0.000 1.093 34 E HN 0.843 nan 8.360 nan 0.000 0.411 35 T N 0.244 114.651 114.554 -0.244 0.000 2.751 35 T HA -0.278 4.070 4.350 -0.002 0.000 0.268 35 T C 1.251 175.902 174.700 -0.083 0.000 1.045 35 T CA 1.923 64.002 62.100 -0.035 0.000 1.142 35 T CB -0.146 68.790 68.868 0.113 0.000 0.851 35 T HN 0.465 nan 8.240 nan 0.000 0.474 36 D N 0.993 121.321 120.400 -0.120 0.000 2.346 36 D HA -0.024 4.615 4.640 -0.002 0.000 0.206 36 D C 1.950 178.128 176.300 -0.204 0.000 1.001 36 D CA 1.210 55.144 54.000 -0.111 0.000 0.871 36 D CB -0.515 40.245 40.800 -0.067 0.000 0.943 36 D HN 0.676 nan 8.370 nan 0.000 0.518 37 T N -4.431 109.919 114.554 -0.340 0.000 2.990 37 T HA 0.373 4.722 4.350 -0.002 0.000 0.249 37 T C 1.802 175.974 174.700 -0.881 0.000 1.039 37 T CA 0.623 62.335 62.100 -0.648 0.000 1.036 37 T CB 0.324 68.768 68.868 -0.706 0.000 0.994 37 T HN 0.259 nan 8.240 nan 0.000 0.489 38 G N 1.393 109.825 108.800 -0.614 0.000 2.162 38 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.260 38 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.260 38 G C -0.192 174.585 174.900 -0.205 0.000 0.976 38 G CA 0.057 44.934 45.100 -0.371 0.000 0.655 38 G HN 0.505 nan 8.290 nan 0.000 0.533 39 F N 1.147 120.956 119.950 -0.236 0.000 2.375 39 F HA 0.765 5.291 4.527 -0.002 0.000 0.333 39 F C 0.741 176.535 175.800 -0.009 0.000 1.104 39 F CA -1.186 56.781 58.000 -0.056 0.000 1.149 39 F CB 1.396 40.405 39.000 0.015 0.000 1.190 39 F HN 0.321 nan 8.300 nan 0.000 0.533 40 A N 3.831 126.855 122.820 0.339 0.000 2.330 40 A HA 0.941 5.260 4.320 -0.002 0.000 0.329 40 A C -0.400 177.248 177.584 0.107 0.000 1.135 40 A CA -0.814 51.363 52.037 0.233 0.000 0.817 40 A CB 1.307 20.403 19.000 0.160 0.000 1.269 40 A HN 0.809 nan 8.150 nan 0.000 0.469 41 R N -0.494 119.959 120.500 -0.079 0.000 2.740 41 R HA 0.682 5.021 4.340 -0.002 0.000 0.273 41 R C -0.948 175.177 176.300 -0.291 0.000 0.998 41 R CA -0.635 55.252 56.100 -0.355 0.000 0.900 41 R CB 2.491 32.218 30.300 -0.956 0.000 1.223 41 R HN 0.885 nan 8.270 nan 0.000 0.466 42 A N 0.776 123.432 122.820 -0.273 0.000 2.337 42 A HA 0.739 5.057 4.320 -0.002 0.000 0.329 42 A C 0.069 177.519 177.584 -0.223 0.000 1.146 42 A CA -0.565 51.358 52.037 -0.190 0.000 0.800 42 A CB 1.442 20.367 19.000 -0.126 0.000 1.220 42 A HN 0.754 nan 8.150 nan 0.000 0.472 43 G N 0.084 108.792 108.800 -0.153 0.000 2.594 43 G HA2 0.390 4.349 3.960 -0.002 0.000 0.243 43 G HA3 0.390 4.349 3.960 -0.002 0.000 0.243 43 G C -0.031 174.773 174.900 -0.160 0.000 1.229 43 G CA 0.391 45.397 45.100 -0.157 0.000 0.843 43 G HN 0.821 nan 8.290 nan 0.000 0.578 44 D N -1.992 118.271 120.400 -0.228 0.000 2.479 44 D HA 0.256 4.894 4.640 -0.002 0.000 0.218 44 D C 1.500 177.695 176.300 -0.175 0.000 1.177 44 D CA 0.495 54.353 54.000 -0.235 0.000 0.830 44 D CB 0.081 40.664 40.800 -0.362 0.000 1.014 44 D HN 1.007 nan 8.370 nan 0.000 0.503 45 G N 0.763 109.496 108.800 -0.112 0.000 2.234 45 G HA2 -0.396 3.562 3.960 -0.002 0.000 0.260 45 G HA3 -0.396 3.562 3.960 -0.002 0.000 0.260 45 G C 0.840 175.775 174.900 0.059 0.000 0.987 45 G CA 1.060 46.163 45.100 0.005 0.000 0.625 45 G HN 0.689 nan 8.290 nan 0.000 0.532 46 H N -2.166 116.901 119.070 -0.005 0.000 2.089 46 H HA 0.373 4.928 4.556 -0.002 0.000 0.206 46 H C 0.961 176.288 175.328 -0.001 0.000 0.872 46 H CA -0.022 56.026 56.048 0.000 0.000 0.979 46 H CB -0.283 29.476 29.762 -0.004 0.000 1.266 46 H HN 0.193 nan 8.280 nan 0.000 0.389 47 N N 2.662 121.209 118.700 -0.254 0.000 2.454 47 N HA 0.024 4.762 4.740 -0.002 0.000 0.254 47 N C -0.157 175.316 175.510 -0.063 0.000 1.228 47 N CA 0.054 53.044 53.050 -0.100 0.000 0.900 47 N CB 0.854 39.229 38.487 -0.188 0.000 1.089 47 N HN 0.348 nan 8.380 nan 0.000 0.449 48 R N 1.265 121.770 120.500 0.008 0.000 2.784 48 R HA -0.040 4.299 4.340 -0.002 0.000 0.266 48 R C 1.349 177.663 176.300 0.024 0.000 1.044 48 R CA -0.258 55.881 56.100 0.065 0.000 1.151 48 R CB 0.213 30.574 30.300 0.102 0.000 1.037 48 R HN 0.572 nan 8.270 nan 0.000 0.478 49 F N 1.819 121.736 119.950 -0.055 0.000 2.063 49 F HA -0.321 4.204 4.527 -0.002 0.000 0.298 49 F C 2.165 177.846 175.800 -0.198 0.000 1.105 49 F CA 2.520 60.394 58.000 -0.211 0.000 1.215 49 F CB -0.135 38.696 39.000 -0.282 0.000 0.972 49 F HN 0.510 nan 8.300 nan 0.000 0.483 50 S N -0.793 114.998 115.700 0.151 0.000 2.500 50 S HA -0.168 4.301 4.470 -0.002 0.000 0.239 50 S C 1.092 175.633 174.600 -0.099 0.000 0.989 50 S CA 1.254 59.486 58.200 0.053 0.000 0.951 50 S CB -0.316 62.948 63.200 0.108 0.000 0.759 50 S HN 0.496 nan 8.310 nan 0.000 0.523 51 D N 0.539 120.855 120.400 -0.139 0.000 2.407 51 D HA 0.285 4.924 4.640 -0.002 0.000 0.208 51 D C 0.349 176.506 176.300 -0.238 0.000 1.083 51 D CA -0.009 53.900 54.000 -0.151 0.000 0.844 51 D CB 0.225 40.978 40.800 -0.078 0.000 0.967 51 D HN 0.354 nan 8.370 nan 0.000 0.506 52 L N 0.541 121.541 121.223 -0.372 0.000 2.464 52 L HA 0.396 4.735 4.340 -0.002 0.000 0.264 52 L C 1.328 177.905 176.870 -0.489 0.000 1.199 52 L CA -0.359 54.215 54.840 -0.443 0.000 0.818 52 L CB 0.644 42.338 42.059 -0.608 0.000 1.102 52 L HN -0.136 nan 8.230 nan 0.000 0.473 53 G N -0.699 107.852 108.800 -0.415 0.000 2.521 53 G HA2 0.461 4.419 3.960 -0.002 0.000 0.323 53 G HA3 0.461 4.419 3.960 -0.002 0.000 0.323 53 G C -1.206 173.413 174.900 -0.469 0.000 1.211 53 G CA -0.518 44.321 45.100 -0.435 0.000 0.979 53 G HN 0.300 nan 8.290 nan 0.000 0.490 54 Y N -0.018 120.146 120.300 -0.227 0.000 2.578 54 Y HA 0.078 4.627 4.550 -0.002 0.000 0.339 54 Y C 2.120 177.914 175.900 -0.177 0.000 1.231 54 Y CA 0.080 58.047 58.100 -0.221 0.000 1.461 54 Y CB 0.676 38.985 38.460 -0.252 0.000 1.323 54 Y HN 0.471 nan 8.280 nan 0.000 0.590 55 I N -1.393 119.187 120.570 0.016 0.000 3.010 55 I HA -0.051 4.117 4.170 -0.002 0.000 0.271 55 I C 0.646 176.749 176.117 -0.024 0.000 1.293 55 I CA 0.958 62.239 61.300 -0.032 0.000 1.452 55 I CB -0.132 37.846 38.000 -0.036 0.000 1.082 55 I HN 0.304 nan 8.210 nan 0.000 0.484 56 S N 0.434 116.126 115.700 -0.014 0.000 2.546 56 S HA 0.610 5.079 4.470 -0.002 0.000 0.274 56 S C -2.608 171.968 174.600 -0.038 0.000 1.121 56 S CA -1.187 56.994 58.200 -0.032 0.000 0.887 56 S CB 1.311 64.486 63.200 -0.042 0.000 1.094 56 S HN -0.030 nan 8.310 nan 0.000 0.474 57 P HA 0.204 nan 4.420 nan 0.000 0.264 57 P C -0.774 176.496 177.300 -0.050 0.000 1.183 57 P CA 0.144 63.222 63.100 -0.038 0.000 0.763 57 P CB 0.187 31.865 31.700 -0.037 0.000 0.807 58 L N 2.269 123.472 121.223 -0.033 0.000 3.083 58 L HA 0.263 4.602 4.340 -0.002 0.000 0.286 58 L C 0.045 176.914 176.870 -0.001 0.000 1.307 58 L CA -0.091 54.729 54.840 -0.034 0.000 0.897 58 L CB 0.330 42.372 42.059 -0.029 0.000 1.306 58 L HN 0.320 nan 8.230 nan 0.000 0.569 59 D N -0.807 119.593 120.400 0.000 0.000 2.408 59 D HA 0.033 4.671 4.640 -0.002 0.000 0.243 59 D C 0.605 176.930 176.300 0.041 0.000 1.075 59 D CA -0.476 53.541 54.000 0.028 0.000 0.832 59 D CB 1.470 42.274 40.800 0.007 0.000 1.162 59 D HN 0.166 nan 8.370 nan 0.000 0.515 60 Y N 4.784 125.071 120.300 -0.023 0.000 2.193 60 Y HA -0.216 4.332 4.550 -0.002 0.000 0.285 60 Y C 1.376 177.266 175.900 -0.018 0.000 1.166 60 Y CA 1.766 59.854 58.100 -0.020 0.000 1.181 60 Y CB 0.121 38.571 38.460 -0.017 0.000 0.976 60 Y HN 0.417 nan 8.280 nan 0.000 0.520 61 N N 0.239 118.951 118.700 0.019 0.000 2.515 61 N HA -0.033 4.706 4.740 -0.002 0.000 0.185 61 N C 1.156 176.614 175.510 -0.087 0.000 1.109 61 N CA 0.987 54.014 53.050 -0.039 0.000 0.903 61 N CB -0.030 38.484 38.487 0.045 0.000 0.969 61 N HN 0.469 nan 8.380 nan 0.000 0.450 62 L N 0.159 121.328 121.223 -0.091 0.000 2.640 62 L HA 0.261 4.600 4.340 -0.002 0.000 0.230 62 L C 0.741 177.541 176.870 -0.115 0.000 1.123 62 L CA -0.057 54.733 54.840 -0.084 0.000 0.900 62 L CB -0.021 42.005 42.059 -0.054 0.000 1.146 62 L HN -0.026 nan 8.230 nan 0.000 0.484 63 L N 0.579 121.690 121.223 -0.188 0.000 2.476 63 L HA 0.112 4.450 4.340 -0.002 0.000 0.264 63 L C 0.931 177.704 176.870 -0.163 0.000 1.224 63 L CA 0.247 54.969 54.840 -0.196 0.000 0.821 63 L CB 0.744 42.615 42.059 -0.314 0.000 1.101 63 L HN 0.199 nan 8.230 nan 0.000 0.488 64 T N -2.306 112.176 114.554 -0.120 0.000 2.949 64 T HA 0.339 4.688 4.350 -0.002 0.000 0.287 64 T C 0.140 174.787 174.700 -0.088 0.000 1.034 64 T CA -0.796 61.249 62.100 -0.093 0.000 1.018 64 T CB 1.216 70.048 68.868 -0.061 0.000 1.135 64 T HN 0.604 nan 8.240 nan 0.000 0.532 65 N N 0.325 118.987 118.700 -0.065 0.000 2.714 65 N HA -0.154 4.584 4.740 -0.002 0.000 0.252 65 N C -0.607 174.869 175.510 -0.057 0.000 1.014 65 N CA 0.644 53.666 53.050 -0.048 0.000 0.735 65 N CB -1.184 37.283 38.487 -0.032 0.000 0.924 65 N HN 0.620 nan 8.380 nan 0.000 0.540 66 K N 0.552 120.899 120.400 -0.089 0.000 2.380 66 K HA 0.151 4.470 4.320 -0.002 0.000 0.267 66 K C -1.544 175.056 176.600 -0.000 0.000 0.990 66 K CA -0.827 55.406 56.287 -0.091 0.000 0.946 66 K CB 0.225 32.629 32.500 -0.161 0.000 0.937 66 K HN 0.158 nan 8.250 nan 0.000 0.491 67 P HA 0.030 nan 4.420 nan 0.000 0.276 67 P C -0.673 176.666 177.300 0.065 0.000 1.261 67 P CA -0.462 62.674 63.100 0.061 0.000 0.800 67 P CB 0.395 32.142 31.700 0.078 0.000 1.066 68 N N 0.977 119.703 118.700 0.044 0.000 2.971 68 N HA 0.012 4.751 4.740 -0.002 0.000 0.294 68 N C 0.967 176.502 175.510 0.041 0.000 1.210 68 N CA -0.021 53.052 53.050 0.038 0.000 1.157 68 N CB -0.903 37.598 38.487 0.023 0.000 1.450 68 N HN 0.179 nan 8.380 nan 0.000 0.527 69 I N 0.490 121.096 120.570 0.060 0.000 2.493 69 I HA -0.152 4.016 4.170 -0.002 0.000 0.254 69 I C 0.911 177.043 176.117 0.024 0.000 1.160 69 I CA 0.950 62.275 61.300 0.043 0.000 1.445 69 I CB -0.459 37.572 38.000 0.052 0.000 1.086 69 I HN 0.388 nan 8.210 nan 0.000 0.433 70 D N 0.305 120.721 120.400 0.027 0.000 2.348 70 D HA 0.025 4.664 4.640 -0.002 0.000 0.211 70 D C 2.153 178.460 176.300 0.012 0.000 0.998 70 D CA 0.645 54.655 54.000 0.017 0.000 0.873 70 D CB -0.045 40.766 40.800 0.019 0.000 0.925 70 D HN 0.307 nan 8.370 nan 0.000 0.524 71 G N 0.070 108.878 108.800 0.014 0.000 2.744 71 G HA2 0.037 3.996 3.960 -0.002 0.000 0.211 71 G HA3 0.037 3.996 3.960 -0.002 0.000 0.211 71 G C 0.700 175.605 174.900 0.008 0.000 1.143 71 G CA -0.015 45.091 45.100 0.010 0.000 0.788 71 G HN 0.179 nan 8.290 nan 0.000 0.534 72 L N 0.950 122.177 121.223 0.007 0.000 2.357 72 L HA 0.575 4.914 4.340 -0.002 0.000 0.273 72 L C 0.595 177.465 176.870 0.000 0.000 1.080 72 L CA -0.986 53.856 54.840 0.004 0.000 0.803 72 L CB 1.617 43.678 42.059 0.003 0.000 1.174 72 L HN 0.040 nan 8.230 nan 0.000 0.443 73 A N 1.509 124.328 122.820 -0.001 0.000 2.409 73 A HA 0.460 4.778 4.320 -0.002 0.000 0.262 73 A C 0.351 177.932 177.584 -0.005 0.000 1.113 73 A CA -0.360 51.676 52.037 -0.002 0.000 0.790 73 A CB 0.151 19.150 19.000 -0.002 0.000 1.046 73 A HN 0.733 nan 8.150 nan 0.000 0.496 74 T N 0.570 115.121 114.554 -0.006 0.000 2.909 74 T HA 0.330 4.678 4.350 -0.002 0.000 0.289 74 T C 0.872 175.567 174.700 -0.007 0.000 1.005 74 T CA -0.584 61.511 62.100 -0.008 0.000 1.084 74 T CB 1.095 69.958 68.868 -0.008 0.000 0.975 74 T HN 0.641 nan 8.240 nan 0.000 0.509 75 K N 1.263 121.658 120.400 -0.008 0.000 2.074 75 K HA -0.110 4.208 4.320 -0.002 0.000 0.209 75 K C 2.174 178.770 176.600 -0.007 0.000 1.048 75 K CA 1.299 57.582 56.287 -0.007 0.000 0.926 75 K CB -0.617 31.878 32.500 -0.008 0.000 0.713 75 K HN 0.455 nan 8.250 nan 0.000 0.444 76 V N 1.542 121.452 119.914 -0.007 0.000 2.220 76 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 76 V C 2.225 178.316 176.094 -0.005 0.000 1.049 76 V CA 1.873 64.169 62.300 -0.006 0.000 1.003 76 V CB -0.481 31.338 31.823 -0.007 0.000 0.634 76 V HN 0.360 nan 8.190 nan 0.000 0.444 77 E N -0.293 119.904 120.200 -0.005 0.000 2.065 77 E HA -0.275 4.073 4.350 -0.002 0.000 0.201 77 E C 2.266 178.863 176.600 -0.004 0.000 1.016 77 E CA 2.253 58.650 56.400 -0.004 0.000 0.818 77 E CB -0.252 29.445 29.700 -0.004 0.000 0.749 77 E HN 0.660 nan 8.360 nan 0.000 0.453 78 T N 0.458 115.010 114.554 -0.004 0.000 2.652 78 T HA -0.229 4.120 4.350 -0.002 0.000 0.267 78 T C 1.884 176.582 174.700 -0.004 0.000 1.039 78 T CA 1.504 63.602 62.100 -0.003 0.000 1.153 78 T CB -0.449 68.416 68.868 -0.003 0.000 0.863 78 T HN 0.343 nan 8.240 nan 0.000 0.428 79 A N 1.795 124.612 122.820 -0.004 0.000 1.892 79 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 79 A C 2.331 179.912 177.584 -0.005 0.000 1.188 79 A CA 1.889 53.923 52.037 -0.005 0.000 0.631 79 A CB -0.784 18.213 19.000 -0.005 0.000 0.822 79 A HN 0.591 nan 8.150 nan 0.000 0.447 80 Q N -0.367 119.430 119.800 -0.004 0.000 2.077 80 Q HA -0.250 4.088 4.340 -0.002 0.000 0.206 80 Q C 2.114 178.111 176.000 -0.004 0.000 0.989 80 Q CA 1.986 57.786 55.803 -0.004 0.000 0.853 80 Q CB -0.342 28.394 28.738 -0.004 0.000 0.907 80 Q HN 0.725 nan 8.270 nan 0.000 0.418 81 K N 0.551 120.949 120.400 -0.003 0.000 2.097 81 K HA -0.066 4.253 4.320 -0.002 0.000 0.205 81 K C 2.158 178.756 176.600 -0.003 0.000 1.050 81 K CA 0.785 57.070 56.287 -0.003 0.000 0.938 81 K CB -0.093 32.405 32.500 -0.002 0.000 0.718 81 K HN 0.106 nan 8.250 nan 0.000 0.442 82 L N 0.906 122.127 121.223 -0.004 0.000 2.201 82 L HA -0.171 4.167 4.340 -0.002 0.000 0.212 82 L C 2.537 179.404 176.870 -0.005 0.000 1.105 82 L CA 1.046 55.884 54.840 -0.004 0.000 0.775 82 L CB -0.218 41.839 42.059 -0.004 0.000 0.913 82 L HN 0.243 nan 8.230 nan 0.000 0.440 83 Q N -0.274 119.523 119.800 -0.005 0.000 2.297 83 Q HA -0.190 4.149 4.340 -0.002 0.000 0.204 83 Q C 1.930 177.926 176.000 -0.007 0.000 0.962 83 Q CA 0.961 56.760 55.803 -0.006 0.000 0.879 83 Q CB 0.191 28.926 28.738 -0.006 0.000 0.947 83 Q HN 0.580 nan 8.270 nan 0.000 0.462 84 Q N -0.355 119.442 119.800 -0.006 0.000 2.432 84 Q HA 0.027 4.365 4.340 -0.002 0.000 0.205 84 Q C -0.201 175.796 176.000 -0.006 0.000 0.945 84 Q CA 0.370 56.169 55.803 -0.006 0.000 0.924 84 Q CB 0.455 29.190 28.738 -0.004 0.000 1.016 84 Q HN -0.033 nan 8.270 nan 0.000 0.503 85 K N 1.096 121.492 120.400 -0.006 0.000 2.118 85 K HA 0.448 4.766 4.320 -0.002 0.000 0.267 85 K C -0.503 176.092 176.600 -0.008 0.000 0.991 85 K CA -0.388 55.896 56.287 -0.006 0.000 0.916 85 K CB 1.271 33.769 32.500 -0.004 0.000 1.041 85 K HN -0.007 nan 8.250 nan 0.000 0.455 86 A N 3.204 126.019 122.820 -0.009 0.000 2.409 86 A HA 0.112 4.430 4.320 -0.002 0.000 0.267 86 A C -0.278 177.299 177.584 -0.013 0.000 1.127 86 A CA -0.375 51.654 52.037 -0.014 0.000 0.795 86 A CB -0.074 18.917 19.000 -0.015 0.000 1.061 86 A HN 0.579 nan 8.150 nan 0.000 0.502 87 D N 2.777 123.167 120.400 -0.017 0.000 2.424 87 D HA 0.049 4.688 4.640 -0.002 0.000 0.244 87 D C 1.029 177.319 176.300 -0.016 0.000 1.134 87 D CA 0.136 54.127 54.000 -0.015 0.000 0.881 87 D CB 0.985 41.775 40.800 -0.017 0.000 1.191 87 D HN 0.592 nan 8.370 nan 0.000 0.445 88 K N 1.740 122.135 120.400 -0.008 0.000 2.052 88 K HA -0.279 4.039 4.320 -0.002 0.000 0.215 88 K C 1.773 178.368 176.600 -0.008 0.000 1.053 88 K CA 1.582 57.868 56.287 -0.001 0.000 0.934 88 K CB -0.018 32.486 32.500 0.006 0.000 0.717 88 K HN 0.543 nan 8.250 nan 0.000 0.450 89 E N 0.520 120.713 120.200 -0.011 0.000 2.086 89 E HA -0.227 4.122 4.350 -0.002 0.000 0.200 89 E C 1.373 177.943 176.600 -0.050 0.000 1.012 89 E CA 2.003 58.391 56.400 -0.019 0.000 0.812 89 E CB -0.090 29.601 29.700 -0.016 0.000 0.743 89 E HN 0.429 nan 8.360 nan 0.000 0.453 90 T N -1.585 112.932 114.554 -0.061 0.000 3.324 90 T HA 0.294 4.642 4.350 -0.002 0.000 0.250 90 T C -0.019 174.591 174.700 -0.150 0.000 1.059 90 T CA -0.415 61.626 62.100 -0.098 0.000 0.951 90 T CB 0.326 69.150 68.868 -0.072 0.000 1.030 90 T HN -0.032 nan 8.240 nan 0.000 0.576 91 V N 0.754 120.577 119.914 -0.151 0.000 2.969 91 V HA 0.386 4.504 4.120 -0.002 0.000 0.304 91 V C -1.461 174.582 176.094 -0.085 0.000 1.192 91 V CA -1.418 60.795 62.300 -0.145 0.000 0.962 91 V CB 2.127 33.918 31.823 -0.053 0.000 1.045 91 V HN 0.266 nan 8.190 nan 0.000 0.428 92 Y N 2.097 122.396 120.300 -0.001 0.000 2.299 92 Y HA 0.485 5.034 4.550 -0.002 0.000 0.326 92 Y C 1.233 177.133 175.900 -0.001 0.000 1.164 92 Y CA -0.716 57.384 58.100 -0.001 0.000 1.234 92 Y CB 1.252 39.712 38.460 -0.001 0.000 1.219 92 Y HN 0.802 nan 8.280 nan 0.000 0.497 93 T N -0.991 113.682 114.554 0.198 0.000 2.828 93 T HA 0.200 4.548 4.350 -0.002 0.000 0.290 93 T C 1.236 175.978 174.700 0.069 0.000 1.019 93 T CA -0.745 61.412 62.100 0.095 0.000 1.031 93 T CB 0.920 69.825 68.868 0.062 0.000 1.001 93 T HN 0.663 nan 8.240 nan 0.000 0.531 94 K N 0.636 121.061 120.400 0.042 0.000 2.044 94 K HA -0.149 4.170 4.320 -0.002 0.000 0.210 94 K C 2.578 179.180 176.600 0.003 0.000 1.049 94 K CA 1.583 57.885 56.287 0.024 0.000 0.927 94 K CB -0.691 31.819 32.500 0.016 0.000 0.713 94 K HN 0.747 nan 8.250 nan 0.000 0.443 95 A N 1.335 124.154 122.820 -0.002 0.000 1.873 95 A HA -0.204 4.115 4.320 -0.002 0.000 0.215 95 A C 1.832 179.386 177.584 -0.050 0.000 1.186 95 A CA 1.625 53.651 52.037 -0.019 0.000 0.616 95 A CB -0.467 18.525 19.000 -0.013 0.000 0.823 95 A HN 0.342 nan 8.150 nan 0.000 0.442 96 E N -0.063 120.099 120.200 -0.063 0.000 2.209 96 E HA -0.123 4.225 4.350 -0.002 0.000 0.196 96 E C 2.181 178.635 176.600 -0.243 0.000 0.993 96 E CA 1.178 57.478 56.400 -0.166 0.000 0.819 96 E CB -0.142 29.442 29.700 -0.192 0.000 0.745 96 E HN 0.549 nan 8.360 nan 0.000 0.477 97 S N 0.462 116.086 115.700 -0.127 0.000 2.357 97 S HA -0.095 4.374 4.470 -0.002 0.000 0.221 97 S C 1.728 176.283 174.600 -0.076 0.000 1.031 97 S CA 0.790 58.934 58.200 -0.093 0.000 0.982 97 S CB 0.021 63.225 63.200 0.007 0.000 0.853 97 S HN 0.171 nan 8.310 nan 0.000 0.458 98 K N 0.985 121.354 120.400 -0.052 0.000 2.032 98 K HA -0.137 4.182 4.320 -0.002 0.000 0.209 98 K C 2.415 178.981 176.600 -0.057 0.000 1.048 98 K CA 1.083 57.345 56.287 -0.042 0.000 0.927 98 K CB -0.270 32.212 32.500 -0.029 0.000 0.712 98 K HN 0.240 nan 8.250 nan 0.000 0.441 99 Q N 0.764 120.519 119.800 -0.075 0.000 2.065 99 Q HA -0.253 4.085 4.340 -0.002 0.000 0.213 99 Q C 1.976 177.922 176.000 -0.091 0.000 1.012 99 Q CA 1.814 57.566 55.803 -0.085 0.000 0.876 99 Q CB -0.114 28.556 28.738 -0.113 0.000 0.954 99 Q HN 0.349 nan 8.270 nan 0.000 0.413 100 E N 0.031 120.156 120.200 -0.125 0.000 2.046 100 E HA -0.069 4.279 4.350 -0.002 0.000 0.190 100 E C 2.317 178.879 176.600 -0.064 0.000 0.982 100 E CA 0.474 56.808 56.400 -0.110 0.000 0.800 100 E CB -0.315 29.288 29.700 -0.162 0.000 0.756 100 E HN 0.344 nan 8.360 nan 0.000 0.449 101 L N 1.419 122.610 121.223 -0.053 0.000 2.191 101 L HA -0.173 4.165 4.340 -0.002 0.000 0.212 101 L C 1.698 178.553 176.870 -0.026 0.000 1.103 101 L CA 0.932 55.754 54.840 -0.030 0.000 0.769 101 L CB -0.219 41.828 42.059 -0.020 0.000 0.908 101 L HN -0.052 nan 8.230 nan 0.000 0.438 102 D N -0.029 120.352 120.400 -0.031 0.000 2.348 102 D HA -0.100 4.538 4.640 -0.002 0.000 0.216 102 D C 1.726 178.012 176.300 -0.023 0.000 0.970 102 D CA 0.858 54.844 54.000 -0.024 0.000 0.889 102 D CB 0.082 40.867 40.800 -0.025 0.000 0.912 102 D HN 0.288 nan 8.370 nan 0.000 0.524 103 K N 0.052 120.435 120.400 -0.028 0.000 2.404 103 K HA 0.060 4.379 4.320 -0.002 0.000 0.194 103 K C 0.316 176.903 176.600 -0.021 0.000 1.023 103 K CA 0.180 56.452 56.287 -0.025 0.000 1.094 103 K CB 0.615 33.097 32.500 -0.030 0.000 0.841 103 K HN -0.131 nan 8.250 nan 0.000 0.523 104 K N 1.153 121.541 120.400 -0.019 0.000 2.203 104 K HA 0.248 4.567 4.320 -0.002 0.000 0.251 104 K C -0.692 175.901 176.600 -0.011 0.000 0.944 104 K CA -1.035 55.242 56.287 -0.016 0.000 0.829 104 K CB 1.790 34.281 32.500 -0.014 0.000 1.125 104 K HN -0.090 nan 8.250 nan 0.000 0.430 105 L N 3.078 124.295 121.223 -0.011 0.000 2.313 105 L HA 0.198 4.537 4.340 -0.002 0.000 0.282 105 L C -0.189 176.680 176.870 -0.001 0.000 1.092 105 L CA -0.030 54.806 54.840 -0.005 0.000 0.831 105 L CB 0.185 42.241 42.059 -0.006 0.000 1.159 105 L HN 0.367 nan 8.230 nan 0.000 0.442 106 N N 5.132 123.833 118.700 0.002 0.000 2.458 106 N HA 0.029 4.768 4.740 -0.002 0.000 0.258 106 N C 1.116 176.631 175.510 0.009 0.000 1.219 106 N CA 0.037 53.090 53.050 0.004 0.000 0.902 106 N CB 1.100 39.590 38.487 0.005 0.000 1.076 106 N HN 0.718 nan 8.380 nan 0.000 0.455 107 L N 2.134 123.363 121.223 0.010 0.000 2.127 107 L HA -0.156 4.182 4.340 -0.002 0.000 0.211 107 L C 2.081 178.959 176.870 0.015 0.000 1.089 107 L CA 1.290 56.139 54.840 0.014 0.000 0.757 107 L CB -0.239 41.829 42.059 0.014 0.000 0.899 107 L HN 0.484 nan 8.230 nan 0.000 0.434 108 K N -0.042 120.365 120.400 0.012 0.000 2.362 108 K HA 0.081 4.399 4.320 -0.002 0.000 0.200 108 K C 0.722 177.330 176.600 0.013 0.000 1.046 108 K CA 0.570 56.864 56.287 0.012 0.000 0.952 108 K CB 0.045 32.551 32.500 0.009 0.000 0.753 108 K HN 0.431 nan 8.250 nan 0.000 0.466 109 G N -1.064 107.745 108.800 0.014 0.000 2.326 109 G HA2 0.343 4.301 3.960 -0.002 0.000 0.413 109 G HA3 0.343 4.301 3.960 -0.002 0.000 0.413 109 G C -0.795 174.113 174.900 0.014 0.000 1.444 109 G CA -0.776 44.334 45.100 0.016 0.000 1.002 109 G HN 0.337 nan 8.290 nan 0.000 0.649 110 G N -2.185 106.624 108.800 0.016 0.000 2.320 110 G HA2 0.642 4.601 3.960 -0.002 0.000 0.296 110 G HA3 0.642 4.601 3.960 -0.002 0.000 0.296 110 G C -1.735 173.174 174.900 0.014 0.000 1.306 110 G CA 0.339 45.447 45.100 0.012 0.000 0.836 110 G HN 1.665 nan 8.290 nan 0.000 0.517 111 V N 2.024 121.944 119.914 0.010 0.000 2.350 111 V HA 0.481 4.599 4.120 -0.002 0.000 0.285 111 V C 0.164 176.260 176.094 0.005 0.000 1.014 111 V CA -0.774 61.532 62.300 0.010 0.000 0.831 111 V CB 1.297 33.126 31.823 0.010 0.000 1.000 111 V HN 0.675 nan 8.190 nan 0.000 0.433 112 M N 3.699 123.302 119.600 0.005 0.000 2.233 112 M HA 0.256 4.735 4.480 -0.002 0.000 0.350 112 M C 1.108 177.406 176.300 -0.004 0.000 1.176 112 M CA 0.184 55.484 55.300 -0.001 0.000 1.150 112 M CB 0.990 33.591 32.600 0.002 0.000 1.530 112 M HN 0.816 nan 8.290 nan 0.000 0.459 113 T N -1.792 112.758 114.554 -0.007 0.000 3.003 113 T HA 0.421 4.769 4.350 -0.002 0.000 0.261 113 T C 0.611 175.305 174.700 -0.010 0.000 1.003 113 T CA 0.106 62.201 62.100 -0.009 0.000 0.917 113 T CB 0.298 69.161 68.868 -0.008 0.000 1.084 113 T HN 0.731 nan 8.240 nan 0.000 0.522 114 G N 0.121 108.914 108.800 -0.011 0.000 3.015 114 G HA2 0.564 4.522 3.960 -0.002 0.000 0.281 114 G HA3 0.564 4.522 3.960 -0.002 0.000 0.281 114 G C -1.509 173.385 174.900 -0.010 0.000 1.386 114 G CA -0.917 44.176 45.100 -0.012 0.000 0.959 114 G HN 0.332 nan 8.290 nan 0.000 0.522 115 Q N -0.487 119.307 119.800 -0.009 0.000 2.313 115 Q HA 0.285 4.624 4.340 -0.002 0.000 0.266 115 Q C -0.939 175.053 176.000 -0.013 0.000 0.989 115 Q CA -0.450 55.352 55.803 -0.002 0.000 0.890 115 Q CB 0.937 29.675 28.738 0.000 0.000 1.200 115 Q HN 0.341 nan 8.270 nan 0.000 0.396 116 L N 5.307 126.532 121.223 0.004 0.000 2.270 116 L HA 0.332 4.670 4.340 -0.002 0.000 0.286 116 L C -0.930 175.937 176.870 -0.004 0.000 1.059 116 L CA 0.213 55.029 54.840 -0.041 0.000 0.839 116 L CB 0.627 42.682 42.059 -0.006 0.000 1.221 116 L HN 0.460 nan 8.230 nan 0.000 0.431 117 K N 4.313 124.670 120.400 -0.071 0.000 2.144 117 K HA 0.479 4.798 4.320 -0.002 0.000 0.270 117 K C -1.202 175.349 176.600 -0.082 0.000 1.005 117 K CA -0.295 56.000 56.287 0.013 0.000 0.932 117 K CB 1.032 33.531 32.500 -0.002 0.000 1.021 117 K HN 0.324 nan 8.250 nan 0.000 0.462 118 F N 1.453 121.406 119.950 0.006 0.000 2.495 118 F HA 0.351 4.877 4.527 -0.002 0.000 0.327 118 F C 0.049 175.855 175.800 0.010 0.000 1.103 118 F CA -0.889 57.117 58.000 0.010 0.000 0.949 118 F CB 1.695 40.703 39.000 0.014 0.000 1.142 118 F HN 0.201 nan 8.300 nan 0.000 0.457 119 K N 3.714 124.218 120.400 0.174 0.000 2.756 119 K HA 0.472 4.790 4.320 -0.002 0.000 0.218 119 K C -2.970 173.693 176.600 0.104 0.000 1.057 119 K CA -1.582 54.772 56.287 0.112 0.000 1.056 119 K CB 0.350 32.886 32.500 0.061 0.000 1.235 119 K HN 0.197 nan 8.250 nan 0.000 0.547 120 P HA 0.165 nan 4.420 nan 0.000 0.267 120 P C 0.126 177.467 177.300 0.070 0.000 1.205 120 P CA -0.218 62.945 63.100 0.106 0.000 0.765 120 P CB 1.533 33.296 31.700 0.105 0.000 0.828 121 A N 3.665 126.520 122.820 0.058 0.000 2.014 121 A HA 0.339 4.658 4.320 -0.002 0.000 0.218 121 A C 1.019 178.627 177.584 0.040 0.000 1.163 121 A CA 0.781 52.844 52.037 0.042 0.000 0.652 121 A CB -1.048 17.972 19.000 0.034 0.000 0.808 121 A HN 0.903 nan 8.150 nan 0.000 0.449 122 A N -1.406 121.443 122.820 0.048 0.000 2.089 122 A HA -0.073 4.245 4.320 -0.002 0.000 0.260 122 A C 0.988 178.590 177.584 0.031 0.000 1.378 122 A CA 0.786 52.849 52.037 0.044 0.000 0.714 122 A CB -2.554 16.471 19.000 0.041 0.000 1.180 122 A HN 0.729 nan 8.150 nan 0.000 0.304 123 T N 0.000 114.574 114.554 0.033 0.000 2.624 123 T HA -0.107 4.241 4.350 -0.002 0.000 0.268 123 T C 1.691 176.391 174.700 0.001 0.000 1.041 123 T CA 2.303 64.415 62.100 0.020 0.000 1.159 123 T CB -0.085 68.800 68.868 0.030 0.000 0.863 123 T HN 1.369 nan 8.240 nan 0.000 0.434 124 V N -1.680 118.235 119.914 0.002 0.000 3.195 124 V HA 0.508 4.626 4.120 -0.002 0.000 0.256 124 V C 1.012 177.112 176.094 0.011 0.000 1.735 124 V CA 0.087 62.371 62.300 -0.027 0.000 1.017 124 V CB -0.172 31.586 31.823 -0.108 0.000 0.897 124 V HN 0.519 nan 8.190 nan 0.000 0.387 125 A N -0.703 122.149 122.820 0.053 0.000 2.816 125 A HA -0.315 4.003 4.320 -0.002 0.000 0.270 125 A C 0.501 178.178 177.584 0.155 0.000 1.413 125 A CA 1.646 53.739 52.037 0.094 0.000 0.866 125 A CB -2.206 16.838 19.000 0.074 0.000 1.032 125 A HN 1.387 nan 8.150 nan 0.000 0.642 126 Y N -2.395 117.916 120.300 0.018 0.000 2.896 126 Y HA -0.140 4.409 4.550 -0.002 0.000 0.462 126 Y C 0.712 176.620 175.900 0.012 0.000 1.200 126 Y CA 2.205 60.314 58.100 0.015 0.000 2.460 126 Y CB -1.160 37.309 38.460 0.016 0.000 1.236 126 Y HN 1.861 nan 8.280 nan 0.000 0.637 127 S N -0.241 115.838 115.700 0.632 0.000 2.578 127 S HA 0.574 5.043 4.470 -0.002 0.000 0.272 127 S C -0.517 174.251 174.600 0.279 0.000 1.145 127 S CA 0.145 58.547 58.200 0.338 0.000 0.835 127 S CB 1.264 64.581 63.200 0.194 0.000 1.104 127 S HN 1.485 nan 8.310 nan 0.000 0.458 128 S N 1.253 117.034 115.700 0.134 0.000 3.330 128 S HA -0.198 4.271 4.470 -0.002 0.000 0.630 128 S C 0.809 175.408 174.600 -0.003 0.000 2.776 128 S CA 1.146 59.380 58.200 0.057 0.000 3.494 128 S CB -1.840 61.376 63.200 0.027 0.000 0.291 128 S HN 2.207 nan 8.310 nan 0.000 1.451 129 S N 0.094 115.761 115.700 -0.054 0.000 2.859 129 S HA 0.403 4.872 4.470 -0.002 0.000 0.245 129 S C 0.442 174.964 174.600 -0.131 0.000 1.008 129 S CA 1.020 59.179 58.200 -0.069 0.000 1.089 129 S CB 0.251 63.420 63.200 -0.052 0.000 0.798 129 S HN 0.855 nan 8.310 nan 0.000 0.477 130 T N -0.224 114.206 114.554 -0.205 0.000 3.475 130 T HA 0.463 4.812 4.350 -0.002 0.000 0.310 130 T C 0.513 175.153 174.700 -0.100 0.000 0.963 130 T CA 0.149 62.114 62.100 -0.226 0.000 0.985 130 T CB -0.237 68.388 68.868 -0.405 0.000 1.198 130 T HN 0.564 nan 8.240 nan 0.000 0.508 131 G N -0.368 108.426 108.800 -0.010 0.000 2.753 131 G HA2 0.673 4.631 3.960 -0.002 0.000 0.285 131 G HA3 0.673 4.631 3.960 -0.002 0.000 0.285 131 G C 0.259 175.186 174.900 0.045 0.000 1.344 131 G CA -0.187 44.964 45.100 0.084 0.000 1.050 131 G HN 0.971 nan 8.290 nan 0.000 0.532 132 G N -2.567 106.262 108.800 0.049 0.000 2.879 132 G HA2 0.360 4.318 3.960 -0.002 0.000 0.686 132 G HA3 0.360 4.318 3.960 -0.002 0.000 0.686 132 G C 0.817 175.712 174.900 -0.008 0.000 1.115 132 G CA 0.291 45.396 45.100 0.008 0.000 0.770 132 G HN 1.737 nan 8.290 nan 0.000 0.601 133 A N 0.976 123.760 122.820 -0.060 0.000 1.933 133 A HA 0.387 4.705 4.320 -0.002 0.000 0.218 133 A C 1.411 178.893 177.584 -0.170 0.000 1.175 133 A CA 2.204 54.194 52.037 -0.077 0.000 0.628 133 A CB 0.126 19.022 19.000 -0.173 0.000 0.814 133 A HN 1.750 nan 8.150 nan 0.000 0.444 134 V N 1.548 121.300 119.914 -0.270 0.000 2.409 134 V HA 0.339 4.457 4.120 -0.002 0.000 0.291 134 V C -0.662 175.385 176.094 -0.077 0.000 1.020 134 V CA -0.817 61.372 62.300 -0.185 0.000 0.848 134 V CB 1.412 33.062 31.823 -0.287 0.000 0.990 134 V HN 0.534 nan 8.190 nan 0.000 0.430 135 N N 5.857 124.544 118.700 -0.022 0.000 2.448 135 N HA 0.524 5.263 4.740 -0.002 0.000 0.279 135 N C -1.441 174.066 175.510 -0.005 0.000 1.025 135 N CA -0.344 52.699 53.050 -0.013 0.000 0.898 135 N CB 1.713 40.198 38.487 -0.003 0.000 1.303 135 N HN 0.590 nan 8.380 nan 0.000 0.495 136 I N 1.959 122.524 120.570 -0.009 0.000 2.389 136 I HA 0.222 4.391 4.170 -0.002 0.000 0.288 136 I C -0.614 175.498 176.117 -0.008 0.000 0.999 136 I CA -0.805 60.493 61.300 -0.003 0.000 1.129 136 I CB 1.891 39.891 38.000 -0.000 0.000 1.288 136 I HN 0.361 nan 8.210 nan 0.000 0.444 137 D N 7.551 127.947 120.400 -0.007 0.000 2.425 137 D HA 0.369 5.007 4.640 -0.002 0.000 0.240 137 D C -0.283 176.012 176.300 -0.008 0.000 1.080 137 D CA -0.362 53.631 54.000 -0.012 0.000 0.836 137 D CB 1.461 42.251 40.800 -0.017 0.000 1.125 137 D HN 0.422 nan 8.370 nan 0.000 0.525 138 L N 2.748 123.965 121.223 -0.009 0.000 2.984 138 L HA 0.236 4.574 4.340 -0.002 0.000 0.246 138 L C 1.551 178.414 176.870 -0.012 0.000 1.268 138 L CA -0.304 54.532 54.840 -0.007 0.000 1.054 138 L CB 0.136 42.194 42.059 -0.003 0.000 1.393 138 L HN 0.167 nan 8.230 nan 0.000 0.532 139 S N -0.442 115.249 115.700 -0.015 0.000 2.453 139 S HA -0.062 4.406 4.470 -0.002 0.000 0.231 139 S C 1.541 176.131 174.600 -0.015 0.000 1.005 139 S CA 1.004 59.193 58.200 -0.019 0.000 0.949 139 S CB 0.072 63.259 63.200 -0.022 0.000 0.774 139 S HN 0.501 nan 8.310 nan 0.000 0.510 140 S N 0.830 116.523 115.700 -0.011 0.000 2.601 140 S HA 0.308 4.777 4.470 -0.002 0.000 0.244 140 S C 0.181 174.777 174.600 -0.006 0.000 1.001 140 S CA -0.407 57.788 58.200 -0.009 0.000 0.984 140 S CB 0.669 63.865 63.200 -0.007 0.000 0.842 140 S HN 0.496 nan 8.310 nan 0.000 0.474 141 T N 0.518 115.068 114.554 -0.006 0.000 2.792 141 T HA 0.438 4.786 4.350 -0.002 0.000 0.303 141 T C -0.762 173.936 174.700 -0.003 0.000 1.310 141 T CA -0.768 61.330 62.100 -0.003 0.000 1.007 141 T CB 1.306 70.174 68.868 -0.000 0.000 1.335 141 T HN 0.080 nan 8.240 nan 0.000 0.504 142 R N 0.686 121.185 120.500 -0.001 0.000 2.543 142 R HA 0.332 4.670 4.340 -0.002 0.000 0.323 142 R C 0.965 177.266 176.300 0.001 0.000 1.002 142 R CA -0.403 55.696 56.100 -0.001 0.000 1.106 142 R CB 0.829 31.128 30.300 -0.002 0.000 1.280 142 R HN 0.641 nan 8.270 nan 0.000 0.549 143 G N 0.539 109.341 108.800 0.003 0.000 2.522 143 G HA2 0.567 4.525 3.960 -0.002 0.000 0.304 143 G HA3 0.567 4.525 3.960 -0.002 0.000 0.304 143 G C -0.302 174.604 174.900 0.009 0.000 1.210 143 G CA -0.449 44.654 45.100 0.006 0.000 0.960 143 G HN 0.188 nan 8.290 nan 0.000 0.497 144 A N -0.814 122.013 122.820 0.012 0.000 2.296 144 A HA 0.622 4.940 4.320 -0.002 0.000 0.264 144 A C 1.510 179.106 177.584 0.019 0.000 1.097 144 A CA 0.517 52.564 52.037 0.017 0.000 0.811 144 A CB 0.414 19.427 19.000 0.021 0.000 1.072 144 A HN 1.159 nan 8.150 nan 0.000 0.495 145 G N -0.917 107.895 108.800 0.019 0.000 2.572 145 G HA2 0.318 4.277 3.960 -0.002 0.000 0.214 145 G HA3 0.318 4.277 3.960 -0.002 0.000 0.214 145 G C 0.020 174.935 174.900 0.025 0.000 1.246 145 G CA 0.933 46.044 45.100 0.018 0.000 0.835 145 G HN 0.787 nan 8.290 nan 0.000 0.551 146 V N 1.036 120.966 119.914 0.027 0.000 2.350 146 V HA 0.486 4.605 4.120 -0.002 0.000 0.285 146 V C -0.738 175.387 176.094 0.052 0.000 1.014 146 V CA -0.589 61.731 62.300 0.033 0.000 0.831 146 V CB 1.704 33.538 31.823 0.018 0.000 1.000 146 V HN 0.073 nan 8.190 nan 0.000 0.433 147 V N 6.382 126.344 119.914 0.081 0.000 2.313 147 V HA 0.443 4.562 4.120 -0.002 0.000 0.278 147 V C -0.242 175.965 176.094 0.189 0.000 1.017 147 V CA -0.394 61.990 62.300 0.140 0.000 0.823 147 V CB 1.800 33.718 31.823 0.159 0.000 1.010 147 V HN 0.628 nan 8.190 nan 0.000 0.443 148 V N 7.016 127.025 119.914 0.159 0.000 2.448 148 V HA 0.691 4.810 4.120 -0.002 0.000 0.295 148 V C -0.672 175.506 176.094 0.141 0.000 1.025 148 V CA -0.671 61.664 62.300 0.057 0.000 0.859 148 V CB 1.239 33.066 31.823 0.007 0.000 0.988 148 V HN 0.864 nan 8.190 nan 0.000 0.431 149 Y N 1.562 121.865 120.300 0.005 0.000 2.670 149 Y HA 0.870 5.418 4.550 -0.002 0.000 0.334 149 Y C -0.509 175.394 175.900 0.004 0.000 1.185 149 Y CA -1.404 56.698 58.100 0.003 0.000 1.053 149 Y CB 1.925 40.387 38.460 0.002 0.000 1.298 149 Y HN 0.510 nan 8.280 nan 0.000 0.459 150 S N 0.315 116.103 115.700 0.147 0.000 2.626 150 S HA 0.324 4.793 4.470 -0.002 0.000 0.275 150 S C -1.637 173.030 174.600 0.112 0.000 1.175 150 S CA -0.678 57.558 58.200 0.060 0.000 0.982 150 S CB 0.771 63.970 63.200 -0.003 0.000 1.093 150 S HN 0.756 nan 8.310 nan 0.000 0.472 151 D N 2.915 123.386 120.400 0.119 0.000 2.491 151 D HA 0.129 4.767 4.640 -0.002 0.000 0.228 151 D C 0.105 176.434 176.300 0.049 0.000 1.183 151 D CA -0.168 53.882 54.000 0.083 0.000 0.827 151 D CB 0.165 41.020 40.800 0.091 0.000 0.989 151 D HN 0.424 nan 8.370 nan 0.000 0.494 152 N N 1.191 119.912 118.700 0.036 0.000 2.467 152 N HA -0.016 4.723 4.740 -0.002 0.000 0.262 152 N C 0.837 176.359 175.510 0.020 0.000 1.234 152 N CA 0.046 53.109 53.050 0.021 0.000 0.952 152 N CB 1.233 39.725 38.487 0.009 0.000 1.158 152 N HN -0.129 nan 8.380 nan 0.000 0.463 153 D N -0.665 119.745 120.400 0.016 0.000 2.137 153 D HA -0.031 4.608 4.640 -0.002 0.000 0.202 153 D C 0.204 176.513 176.300 0.015 0.000 0.970 153 D CA 1.301 55.310 54.000 0.016 0.000 0.837 153 D CB 0.306 41.114 40.800 0.014 0.000 0.981 153 D HN 0.712 nan 8.370 nan 0.000 0.475 154 T N -3.348 111.214 114.554 0.012 0.000 2.816 154 T HA 0.557 4.906 4.350 -0.002 0.000 0.299 154 T C -0.620 174.084 174.700 0.007 0.000 1.230 154 T CA -0.797 61.310 62.100 0.011 0.000 1.007 154 T CB 2.881 71.755 68.868 0.011 0.000 1.289 154 T HN -0.063 nan 8.240 nan 0.000 0.508 155 S N -1.296 114.408 115.700 0.006 0.000 2.643 155 S HA 0.513 4.981 4.470 -0.002 0.000 0.270 155 S C -1.021 173.580 174.600 0.001 0.000 1.166 155 S CA -0.571 57.629 58.200 0.001 0.000 0.815 155 S CB 1.744 64.943 63.200 -0.002 0.000 1.139 155 S HN 0.738 nan 8.310 nan 0.000 0.472 156 D N 0.399 120.798 120.400 -0.001 0.000 2.407 156 D HA 0.299 4.937 4.640 -0.002 0.000 0.208 156 D C 0.483 176.782 176.300 -0.002 0.000 1.083 156 D CA 0.564 54.563 54.000 -0.001 0.000 0.844 156 D CB 0.913 41.712 40.800 -0.002 0.000 0.967 156 D HN 0.587 nan 8.370 nan 0.000 0.506 157 G N 1.304 110.102 108.800 -0.004 0.000 2.659 157 G HA2 0.544 4.503 3.960 -0.002 0.000 0.296 157 G HA3 0.544 4.503 3.960 -0.002 0.000 0.296 157 G C -2.661 172.236 174.900 -0.005 0.000 1.369 157 G CA -0.927 44.170 45.100 -0.005 0.000 0.937 157 G HN -0.216 nan 8.290 nan 0.000 0.485 158 P HA 0.284 nan 4.420 nan 0.000 0.275 158 P C 0.481 177.777 177.300 -0.007 0.000 1.266 158 P CA -0.634 62.465 63.100 -0.002 0.000 0.793 158 P CB 1.377 33.076 31.700 -0.001 0.000 1.074 159 L N -1.121 120.099 121.223 -0.005 0.000 2.109 159 L HA 0.165 4.504 4.340 -0.002 0.000 0.207 159 L C 1.551 178.415 176.870 -0.010 0.000 1.086 159 L CA 1.633 56.467 54.840 -0.011 0.000 0.760 159 L CB -0.747 41.312 42.059 0.000 0.000 0.910 159 L HN 0.482 nan 8.230 nan 0.000 0.437 160 M N -1.483 118.114 119.600 -0.004 0.000 2.378 160 M HA 0.437 4.915 4.480 -0.002 0.000 0.289 160 M C -1.137 175.160 176.300 -0.004 0.000 1.136 160 M CA -0.236 55.061 55.300 -0.004 0.000 0.917 160 M CB 2.099 34.699 32.600 -0.000 0.000 1.669 160 M HN -0.137 nan 8.290 nan 0.000 0.461 161 S N 5.855 121.551 115.700 -0.007 0.000 2.614 161 S HA 0.720 5.188 4.470 -0.002 0.000 0.288 161 S C -1.691 172.900 174.600 -0.015 0.000 1.137 161 S CA -0.733 57.461 58.200 -0.010 0.000 0.992 161 S CB 0.984 64.178 63.200 -0.011 0.000 1.026 161 S HN 0.776 nan 8.310 nan 0.000 0.486 162 L N 4.971 126.185 121.223 -0.016 0.000 2.319 162 L HA 0.658 4.997 4.340 -0.002 0.000 0.281 162 L C 0.186 177.030 176.870 -0.044 0.000 1.005 162 L CA -0.688 54.137 54.840 -0.025 0.000 0.828 162 L CB 1.501 43.555 42.059 -0.008 0.000 1.227 162 L HN 0.590 nan 8.230 nan 0.000 0.415 163 R N 2.019 122.475 120.500 -0.073 0.000 2.561 163 R HA 0.658 4.996 4.340 -0.002 0.000 0.297 163 R C -0.985 175.207 176.300 -0.181 0.000 0.969 163 R CA -0.341 55.701 56.100 -0.096 0.000 0.879 163 R CB 2.201 32.457 30.300 -0.073 0.000 1.178 163 R HN 0.732 nan 8.270 nan 0.000 0.445 164 T N 0.230 114.656 114.554 -0.214 0.000 2.824 164 T HA 0.398 4.746 4.350 -0.002 0.000 0.282 164 T C 0.771 175.337 174.700 -0.224 0.000 0.993 164 T CA -0.725 61.147 62.100 -0.380 0.000 0.967 164 T CB 1.929 70.426 68.868 -0.617 0.000 0.960 164 T HN 0.625 nan 8.240 nan 0.000 0.441 165 G N 1.693 110.369 108.800 -0.206 0.000 2.662 165 G HA2 0.162 4.121 3.960 -0.002 0.000 0.212 165 G HA3 0.162 4.121 3.960 -0.002 0.000 0.212 165 G C 0.411 175.285 174.900 -0.044 0.000 1.141 165 G CA -0.141 44.901 45.100 -0.097 0.000 0.797 165 G HN 0.599 nan 8.290 nan 0.000 0.531 166 K N 0.956 121.344 120.400 -0.020 0.000 2.244 166 K HA 0.288 4.606 4.320 -0.002 0.000 0.260 166 K C 0.057 176.713 176.600 0.093 0.000 0.951 166 K CA -0.653 55.663 56.287 0.048 0.000 0.826 166 K CB 2.204 34.754 32.500 0.084 0.000 1.108 166 K HN -0.111 nan 8.250 nan 0.000 0.433 167 E N 1.069 121.308 120.200 0.065 0.000 2.409 167 E HA -0.091 4.258 4.350 -0.002 0.000 0.198 167 E C 1.249 177.895 176.600 0.077 0.000 1.024 167 E CA 1.164 57.603 56.400 0.065 0.000 0.861 167 E CB 0.153 29.876 29.700 0.038 0.000 0.788 167 E HN 0.697 nan 8.360 nan 0.000 0.521 168 T N -1.984 112.621 114.554 0.086 0.000 3.067 168 T HA -0.025 4.323 4.350 -0.002 0.000 0.261 168 T C 0.876 175.628 174.700 0.087 0.000 1.110 168 T CA -0.452 61.688 62.100 0.066 0.000 1.113 168 T CB -0.435 68.462 68.868 0.048 0.000 0.917 168 T HN -0.034 nan 8.240 nan 0.000 0.499 169 F N 5.386 125.333 119.950 -0.005 0.000 2.512 169 F HA 0.034 4.559 4.527 -0.002 0.000 0.406 169 F C 0.936 176.729 175.800 -0.011 0.000 0.990 169 F CA -0.624 57.372 58.000 -0.007 0.000 1.137 169 F CB 0.280 39.278 39.000 -0.003 0.000 0.960 169 F HN 0.283 nan 8.300 nan 0.000 0.533 170 N N 4.540 122.867 118.700 -0.621 0.000 2.328 170 N HA 0.094 4.833 4.740 -0.002 0.000 0.247 170 N C -0.674 174.558 175.510 -0.462 0.000 1.165 170 N CA -0.194 52.622 53.050 -0.390 0.000 0.873 170 N CB 0.217 38.554 38.487 -0.252 0.000 1.125 170 N HN 0.523 nan 8.380 nan 0.000 0.513 171 Q N -0.420 118.973 119.800 -0.678 0.000 2.544 171 Q HA 0.420 4.759 4.340 -0.002 0.000 0.291 171 Q C -0.697 175.303 176.000 0.000 0.000 1.068 171 Q CA -0.610 54.977 55.803 -0.361 0.000 0.785 171 Q CB 1.913 30.406 28.738 -0.408 0.000 1.481 171 Q HN 0.051 nan 8.270 nan 0.000 0.430 172 S N 0.106 115.840 115.700 0.056 0.000 2.632 172 S HA 0.383 4.852 4.470 -0.002 0.000 0.267 172 S C 0.909 175.648 174.600 0.233 0.000 1.276 172 S CA 0.272 58.558 58.200 0.144 0.000 0.998 172 S CB 1.167 64.430 63.200 0.104 0.000 0.953 172 S HN 0.704 nan 8.310 nan 0.000 0.547 173 A N 0.928 123.853 122.820 0.176 0.000 1.874 173 A HA 0.214 4.532 4.320 -0.002 0.000 0.214 173 A C 0.484 178.138 177.584 0.117 0.000 1.189 173 A CA 0.973 53.085 52.037 0.125 0.000 0.615 173 A CB -0.225 18.814 19.000 0.065 0.000 0.830 173 A HN 0.553 nan 8.150 nan 0.000 0.443 174 L N -1.311 119.987 121.223 0.126 0.000 2.406 174 L HA 0.684 5.022 4.340 -0.002 0.000 0.272 174 L C -1.486 175.510 176.870 0.210 0.000 0.980 174 L CA -0.676 54.242 54.840 0.129 0.000 0.831 174 L CB 1.782 43.887 42.059 0.076 0.000 1.253 174 L HN 0.187 nan 8.230 nan 0.000 0.406 175 F N 6.091 126.064 119.950 0.037 0.000 2.426 175 F HA 0.731 5.256 4.527 -0.003 0.000 0.348 175 F C -1.144 174.678 175.800 0.037 0.000 1.124 175 F CA -0.919 57.102 58.000 0.036 0.000 1.008 175 F CB 1.582 40.602 39.000 0.035 0.000 1.139 175 F HN 0.194 nan 8.300 nan 0.000 0.452 176 V N 5.689 125.329 119.914 -0.457 0.000 2.378 176 V HA 0.274 4.393 4.120 -0.002 0.000 0.288 176 V C -1.045 174.647 176.094 -0.669 0.000 1.016 176 V CA -0.679 61.336 62.300 -0.476 0.000 0.840 176 V CB 1.416 33.138 31.823 -0.168 0.000 0.994 176 V HN 0.645 nan 8.190 nan 0.000 0.431 177 D N 3.771 123.768 120.400 -0.673 0.000 2.441 177 D HA 0.279 4.917 4.640 -0.002 0.000 0.231 177 D C -1.285 174.950 176.300 -0.109 0.000 1.073 177 D CA -0.261 53.492 54.000 -0.413 0.000 0.850 177 D CB 0.918 41.452 40.800 -0.444 0.000 1.062 177 D HN 0.471 nan 8.370 nan 0.000 0.524 178 Y N 3.169 123.380 120.300 -0.148 0.000 2.341 178 Y HA 0.427 4.975 4.550 -0.003 0.000 0.338 178 Y C -0.675 175.192 175.900 -0.056 0.000 0.965 178 Y CA -0.642 57.401 58.100 -0.094 0.000 1.108 178 Y CB 1.046 39.458 38.460 -0.079 0.000 1.180 178 Y HN 0.091 nan 8.280 nan 0.000 0.458 179 K N 4.556 124.580 120.400 -0.627 0.000 2.324 179 K HA 0.819 5.138 4.320 -0.002 0.000 0.253 179 K C -0.629 175.400 176.600 -0.952 0.000 0.932 179 K CA -0.773 55.192 56.287 -0.537 0.000 0.799 179 K CB 2.165 34.505 32.500 -0.267 0.000 1.154 179 K HN 0.943 nan 8.250 nan 0.000 0.425 180 G N -0.297 108.181 108.800 -0.536 0.000 2.333 180 G HA2 0.025 3.984 3.960 -0.002 0.000 0.288 180 G HA3 0.025 3.984 3.960 -0.002 0.000 0.288 180 G C 0.046 174.987 174.900 0.068 0.000 1.286 180 G CA -0.105 44.814 45.100 -0.301 0.000 0.865 180 G HN 0.444 nan 8.290 nan 0.000 0.506 181 T N -3.402 111.229 114.554 0.130 0.000 2.959 181 T HA 0.426 4.775 4.350 -0.002 0.000 0.254 181 T C 1.118 175.889 174.700 0.119 0.000 1.003 181 T CA 1.561 63.725 62.100 0.107 0.000 0.950 181 T CB 0.628 69.526 68.868 0.050 0.000 1.090 181 T HN 0.832 nan 8.240 nan 0.000 0.503 182 T N 1.616 116.267 114.554 0.163 0.000 2.864 182 T HA 0.374 4.723 4.350 -0.002 0.000 0.276 182 T C -0.502 174.193 174.700 -0.008 0.000 1.006 182 T CA -0.852 61.293 62.100 0.076 0.000 0.970 182 T CB 0.515 69.416 68.868 0.055 0.000 1.420 182 T HN 0.178 nan 8.240 nan 0.000 0.601 183 N N 1.225 119.856 118.700 -0.115 0.000 2.483 183 N HA 0.197 4.935 4.740 -0.002 0.000 0.264 183 N C 1.041 176.210 175.510 -0.568 0.000 1.197 183 N CA 0.207 53.105 53.050 -0.254 0.000 0.927 183 N CB 1.360 39.754 38.487 -0.155 0.000 1.065 183 N HN 0.687 nan 8.380 nan 0.000 0.461 184 A N 3.135 125.442 122.820 -0.855 0.000 1.865 184 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 184 A C 0.850 178.145 177.584 -0.483 0.000 1.191 184 A CA 1.317 52.678 52.037 -1.128 0.000 0.623 184 A CB 0.034 18.637 19.000 -0.661 0.000 0.826 184 A HN 0.458 nan 8.150 nan 0.000 0.444 185 V N 0.128 119.869 119.914 -0.288 0.000 2.531 185 V HA 0.452 4.571 4.120 -0.002 0.000 0.301 185 V C -1.132 174.891 176.094 -0.119 0.000 1.034 185 V CA -0.707 61.499 62.300 -0.156 0.000 0.865 185 V CB 1.544 33.306 31.823 -0.103 0.000 0.995 185 V HN 0.532 nan 8.190 nan 0.000 0.424 186 N N 4.383 123.031 118.700 -0.087 0.000 2.399 186 N HA 0.607 5.345 4.740 -0.002 0.000 0.284 186 N C -1.325 174.161 175.510 -0.040 0.000 1.025 186 N CA -0.419 52.593 53.050 -0.064 0.000 0.885 186 N CB 1.385 39.834 38.487 -0.063 0.000 1.339 186 N HN 0.614 nan 8.380 nan 0.000 0.487 187 I N 2.160 122.711 120.570 -0.032 0.000 2.382 187 I HA 0.563 4.731 4.170 -0.002 0.000 0.286 187 I C -0.372 175.734 176.117 -0.018 0.000 1.002 187 I CA -1.060 60.228 61.300 -0.021 0.000 1.135 187 I CB 1.716 39.707 38.000 -0.016 0.000 1.288 187 I HN 0.540 nan 8.210 nan 0.000 0.448 188 A N 7.666 130.477 122.820 -0.015 0.000 2.287 188 A HA 0.706 5.025 4.320 -0.002 0.000 0.317 188 A C -0.479 177.098 177.584 -0.012 0.000 1.220 188 A CA -0.540 51.488 52.037 -0.015 0.000 0.835 188 A CB 1.196 20.187 19.000 -0.016 0.000 1.180 188 A HN 0.839 nan 8.150 nan 0.000 0.500 189 M N 4.308 123.900 119.600 -0.013 0.000 2.158 189 M HA 0.331 4.810 4.480 -0.002 0.000 0.326 189 M C -0.136 176.154 176.300 -0.017 0.000 1.014 189 M CA -0.267 55.026 55.300 -0.012 0.000 0.961 189 M CB 0.113 32.707 32.600 -0.011 0.000 1.327 189 M HN 0.823 nan 8.290 nan 0.000 0.393 190 R N 1.173 121.663 120.500 -0.016 0.000 2.637 190 R HA 0.163 4.501 4.340 -0.002 0.000 0.269 190 R C 0.139 176.427 176.300 -0.021 0.000 1.089 190 R CA -0.293 55.795 56.100 -0.020 0.000 1.177 190 R CB 0.637 30.926 30.300 -0.018 0.000 1.091 190 R HN 0.588 nan 8.270 nan 0.000 0.540 191 Q N 2.846 122.631 119.800 -0.025 0.000 2.282 191 Q HA 0.026 4.365 4.340 -0.002 0.000 0.276 191 Q C -1.933 174.053 176.000 -0.024 0.000 1.198 191 Q CA -1.012 54.774 55.803 -0.028 0.000 0.943 191 Q CB 0.223 28.943 28.738 -0.030 0.000 1.275 191 Q HN 0.241 nan 8.270 nan 0.000 0.424 192 P HA -0.088 nan 4.420 nan 0.000 0.264 192 P C 0.335 177.624 177.300 -0.019 0.000 1.173 192 P CA 0.411 63.497 63.100 -0.024 0.000 0.761 192 P CB 0.698 32.374 31.700 -0.040 0.000 0.794 193 T N -2.420 112.128 114.554 -0.010 0.000 3.033 193 T HA 0.044 4.392 4.350 -0.002 0.000 0.248 193 T C 0.757 175.457 174.700 0.001 0.000 1.040 193 T CA 0.595 62.693 62.100 -0.005 0.000 1.133 193 T CB -0.273 68.595 68.868 -0.001 0.000 0.895 193 T HN 0.551 nan 8.240 nan 0.000 0.465 194 T N 2.829 117.386 114.554 0.004 0.000 2.788 194 T HA 0.571 4.920 4.350 -0.002 0.000 0.296 194 T C -3.001 171.702 174.700 0.006 0.000 1.009 194 T CA -1.819 60.290 62.100 0.015 0.000 0.949 194 T CB 1.213 70.096 68.868 0.025 0.000 0.946 194 T HN 0.055 nan 8.240 nan 0.000 0.453 195 P HA 0.299 nan 4.420 nan 0.000 0.280 195 P C -0.675 176.571 177.300 -0.091 0.000 1.244 195 P CA -0.528 62.519 63.100 -0.089 0.000 0.784 195 P CB 0.817 32.420 31.700 -0.162 0.000 0.913 196 N N 1.638 120.266 118.700 -0.121 0.000 2.487 196 N HA 0.139 4.877 4.740 -0.002 0.000 0.292 196 N C -0.932 174.451 175.510 -0.211 0.000 1.108 196 N CA -0.654 52.367 53.050 -0.048 0.000 0.956 196 N CB 0.440 38.927 38.487 -0.000 0.000 1.176 196 N HN 0.204 nan 8.380 nan 0.000 0.484 197 F N 0.616 120.573 119.950 0.010 0.000 2.898 197 F HA 0.346 4.872 4.527 -0.002 0.000 0.290 197 F C 0.298 176.104 175.800 0.009 0.000 1.195 197 F CA -0.131 57.875 58.000 0.010 0.000 1.387 197 F CB 0.048 39.052 39.000 0.007 0.000 0.976 197 F HN 0.295 nan 8.300 nan 0.000 0.510 198 S N -1.536 114.204 115.700 0.067 0.000 2.720 198 S HA 0.633 5.101 4.470 -0.002 0.000 0.287 198 S C -0.490 174.121 174.600 0.018 0.000 1.168 198 S CA -0.853 57.380 58.200 0.055 0.000 0.832 198 S CB 1.741 64.976 63.200 0.059 0.000 1.166 198 S HN -0.038 nan 8.310 nan 0.000 0.493 199 S N 0.522 116.235 115.700 0.021 0.000 2.664 199 S HA 0.648 5.116 4.470 -0.002 0.000 0.304 199 S C 1.203 175.808 174.600 0.008 0.000 1.099 199 S CA -0.300 57.907 58.200 0.012 0.000 1.003 199 S CB 1.514 64.724 63.200 0.017 0.000 1.092 199 S HN 0.836 nan 8.310 nan 0.000 0.525 200 A N 0.459 123.281 122.820 0.004 0.000 1.902 200 A HA 0.126 4.445 4.320 -0.002 0.000 0.217 200 A C 0.506 178.093 177.584 0.005 0.000 1.181 200 A CA 1.402 53.440 52.037 0.002 0.000 0.623 200 A CB -0.343 18.656 19.000 -0.003 0.000 0.818 200 A HN 0.555 nan 8.150 nan 0.000 0.443 201 L N -0.256 120.971 121.223 0.007 0.000 2.438 201 L HA 0.507 4.846 4.340 -0.002 0.000 0.270 201 L C -1.107 175.770 176.870 0.012 0.000 0.972 201 L CA -0.512 54.333 54.840 0.008 0.000 0.831 201 L CB 1.833 43.895 42.059 0.006 0.000 1.273 201 L HN 0.307 nan 8.230 nan 0.000 0.405 202 N N 5.951 124.659 118.700 0.013 0.000 2.352 202 N HA 0.545 5.283 4.740 -0.002 0.000 0.291 202 N C -1.776 173.743 175.510 0.015 0.000 1.040 202 N CA -0.324 52.735 53.050 0.016 0.000 0.864 202 N CB 1.747 40.245 38.487 0.018 0.000 1.440 202 N HN 0.685 nan 8.380 nan 0.000 0.483 203 I N 1.982 122.561 120.570 0.015 0.000 2.533 203 I HA 0.265 4.433 4.170 -0.002 0.000 0.290 203 I C -0.255 175.870 176.117 0.014 0.000 1.056 203 I CA -0.613 60.695 61.300 0.014 0.000 1.057 203 I CB 2.270 40.279 38.000 0.015 0.000 1.240 203 I HN 0.473 nan 8.210 nan 0.000 0.423 204 T N 1.180 115.742 114.554 0.013 0.000 2.841 204 T HA 0.628 4.977 4.350 -0.002 0.000 0.283 204 T C -0.573 174.133 174.700 0.011 0.000 1.000 204 T CA -0.812 61.294 62.100 0.011 0.000 0.977 204 T CB 1.855 70.729 68.868 0.010 0.000 0.979 204 T HN 0.457 nan 8.240 nan 0.000 0.446 205 S N 0.898 116.604 115.700 0.010 0.000 2.532 205 S HA 0.657 5.125 4.470 -0.002 0.000 0.299 205 S C 0.878 175.482 174.600 0.007 0.000 1.105 205 S CA -0.382 57.824 58.200 0.009 0.000 1.018 205 S CB 1.112 64.318 63.200 0.010 0.000 1.021 205 S HN 1.142 nan 8.310 nan 0.000 0.483 206 G N 2.801 111.605 108.800 0.007 0.000 3.434 206 G HA2 0.106 4.065 3.960 -0.002 0.000 0.258 206 G HA3 0.106 4.065 3.960 -0.002 0.000 0.258 206 G C 0.192 175.094 174.900 0.004 0.000 1.128 206 G CA -0.448 44.655 45.100 0.005 0.000 0.792 206 G HN 0.639 nan 8.290 nan 0.000 0.539 207 N N 1.352 120.055 118.700 0.005 0.000 2.415 207 N HA 0.077 4.815 4.740 -0.002 0.000 0.246 207 N C 1.491 177.001 175.510 0.001 0.000 1.078 207 N CA -0.345 52.707 53.050 0.005 0.000 0.942 207 N CB 0.859 39.351 38.487 0.008 0.000 1.140 207 N HN 0.486 nan 8.380 nan 0.000 0.501 208 E N 2.060 122.259 120.200 -0.001 0.000 2.418 208 E HA -0.083 4.266 4.350 -0.002 0.000 0.197 208 E C -0.067 176.528 176.600 -0.008 0.000 1.026 208 E CA 0.726 57.123 56.400 -0.005 0.000 0.862 208 E CB -0.001 29.696 29.700 -0.005 0.000 0.799 208 E HN 0.386 nan 8.360 nan 0.000 0.518 209 N N 0.542 119.239 118.700 -0.006 0.000 2.214 209 N HA 0.200 4.938 4.740 -0.002 0.000 0.214 209 N C -0.488 175.017 175.510 -0.009 0.000 1.132 209 N CA 0.604 53.649 53.050 -0.008 0.000 0.856 209 N CB 1.600 40.084 38.487 -0.006 0.000 1.020 209 N HN 0.252 nan 8.380 nan 0.000 0.509 210 G N -1.028 107.768 108.800 -0.007 0.000 2.746 210 G HA2 0.334 4.293 3.960 -0.002 0.000 0.297 210 G HA3 0.334 4.293 3.960 -0.002 0.000 0.297 210 G C -0.855 174.041 174.900 -0.005 0.000 1.426 210 G CA -0.360 44.736 45.100 -0.006 0.000 0.989 210 G HN -0.053 nan 8.290 nan 0.000 0.520 211 S N 0.280 115.976 115.700 -0.007 0.000 2.549 211 S HA 0.330 4.799 4.470 -0.002 0.000 0.286 211 S C 1.801 176.403 174.600 0.004 0.000 1.314 211 S CA 0.220 58.418 58.200 -0.004 0.000 1.062 211 S CB 1.453 64.650 63.200 -0.004 0.000 0.865 211 S HN 1.205 nan 8.310 nan 0.000 0.498 212 A N 3.404 126.227 122.820 0.005 0.000 1.940 212 A HA -0.024 4.294 4.320 -0.002 0.000 0.219 212 A C 0.851 178.443 177.584 0.014 0.000 1.176 212 A CA 1.327 53.370 52.037 0.010 0.000 0.631 212 A CB -0.213 18.793 19.000 0.009 0.000 0.814 212 A HN 0.782 nan 8.150 nan 0.000 0.446 213 M N -1.054 118.554 119.600 0.013 0.000 2.378 213 M HA 0.474 4.952 4.480 -0.002 0.000 0.289 213 M C -1.592 174.718 176.300 0.016 0.000 1.136 213 M CA -0.461 54.849 55.300 0.017 0.000 0.917 213 M CB 1.986 34.596 32.600 0.017 0.000 1.669 213 M HN 0.277 nan 8.290 nan 0.000 0.461 214 Q N 3.476 123.288 119.800 0.019 0.000 2.365 214 Q HA 0.746 5.084 4.340 -0.002 0.000 0.269 214 Q C -2.203 173.811 176.000 0.024 0.000 1.061 214 Q CA -0.855 54.960 55.803 0.020 0.000 0.816 214 Q CB 2.370 31.119 28.738 0.019 0.000 1.325 214 Q HN 0.756 nan 8.270 nan 0.000 0.446 215 L N 3.402 124.640 121.223 0.024 0.000 2.439 215 L HA 0.603 4.942 4.340 -0.002 0.000 0.270 215 L C -1.811 175.074 176.870 0.026 0.000 0.972 215 L CA -0.164 54.691 54.840 0.025 0.000 0.836 215 L CB 1.912 43.984 42.059 0.023 0.000 1.255 215 L HN 0.734 nan 8.230 nan 0.000 0.404 216 R N 3.211 123.727 120.500 0.028 0.000 2.621 216 R HA 0.893 5.231 4.340 -0.002 0.000 0.292 216 R C -0.920 175.397 176.300 0.027 0.000 0.969 216 R CA -0.348 55.769 56.100 0.028 0.000 0.887 216 R CB 1.984 32.302 30.300 0.029 0.000 1.180 216 R HN 0.884 nan 8.270 nan 0.000 0.450 217 G N 0.007 108.823 108.800 0.025 0.000 2.725 217 G HA2 0.407 4.366 3.960 -0.002 0.000 0.288 217 G HA3 0.407 4.366 3.960 -0.002 0.000 0.288 217 G C -1.262 173.651 174.900 0.023 0.000 1.399 217 G CA -0.670 44.444 45.100 0.024 0.000 0.859 217 G HN 0.525 nan 8.290 nan 0.000 0.479 218 S N -0.090 115.623 115.700 0.021 0.000 2.407 218 S HA 0.400 4.869 4.470 -0.002 0.000 0.166 218 S C -0.807 173.804 174.600 0.017 0.000 1.445 218 S CA -0.677 57.534 58.200 0.019 0.000 1.260 218 S CB 0.917 64.129 63.200 0.019 0.000 1.401 218 S HN 0.441 nan 8.310 nan 0.000 0.379 219 E N 1.950 122.160 120.200 0.016 0.000 2.354 219 E HA 0.294 4.643 4.350 -0.002 0.000 0.269 219 E C 1.009 177.616 176.600 0.011 0.000 1.036 219 E CA -0.426 55.983 56.400 0.014 0.000 0.876 219 E CB 0.962 30.671 29.700 0.014 0.000 1.009 219 E HN 0.498 nan 8.360 nan 0.000 0.416 220 K N 1.893 122.299 120.400 0.010 0.000 2.044 220 K HA 0.022 4.341 4.320 -0.002 0.000 0.204 220 K C 0.515 177.118 176.600 0.005 0.000 1.049 220 K CA 1.301 57.592 56.287 0.007 0.000 0.945 220 K CB 0.154 32.657 32.500 0.006 0.000 0.724 220 K HN 0.456 nan 8.250 nan 0.000 0.440 221 A N 0.911 123.735 122.820 0.006 0.000 2.543 221 A HA 0.364 4.682 4.320 -0.002 0.000 0.279 221 A C -0.462 177.127 177.584 0.007 0.000 0.917 221 A CA -0.603 51.437 52.037 0.005 0.000 1.036 221 A CB 0.328 19.330 19.000 0.003 0.000 1.227 221 A HN 0.147 nan 8.150 nan 0.000 0.503 222 L N -1.250 119.979 121.223 0.010 0.000 2.277 222 L HA 0.736 5.074 4.340 -0.002 0.000 0.254 222 L C 0.675 177.554 176.870 0.014 0.000 1.044 222 L CA -1.240 53.607 54.840 0.012 0.000 0.842 222 L CB 1.839 43.905 42.059 0.011 0.000 1.422 222 L HN 0.299 nan 8.230 nan 0.000 0.422 223 G N -0.723 108.087 108.800 0.016 0.000 2.415 223 G HA2 0.332 4.291 3.960 -0.002 0.000 0.269 223 G HA3 0.332 4.291 3.960 -0.002 0.000 0.269 223 G C 0.587 175.498 174.900 0.018 0.000 1.209 223 G CA -0.146 44.966 45.100 0.019 0.000 0.835 223 G HN 0.651 nan 8.290 nan 0.000 0.534 224 T N 0.906 115.473 114.554 0.021 0.000 2.759 224 T HA -0.142 4.207 4.350 -0.002 0.000 0.269 224 T C 0.722 175.433 174.700 0.018 0.000 1.042 224 T CA 1.108 63.220 62.100 0.020 0.000 1.140 224 T CB -0.209 68.673 68.868 0.023 0.000 0.864 224 T HN 0.292 nan 8.240 nan 0.000 0.455 225 L N 1.056 122.291 121.223 0.020 0.000 2.356 225 L HA 0.700 5.039 4.340 -0.002 0.000 0.277 225 L C -0.909 175.973 176.870 0.020 0.000 0.996 225 L CA -1.091 53.760 54.840 0.019 0.000 0.822 225 L CB 1.743 43.815 42.059 0.021 0.000 1.256 225 L HN -0.275 nan 8.230 nan 0.000 0.413 226 K N 5.522 125.932 120.400 0.017 0.000 2.307 226 K HA 0.685 5.003 4.320 -0.002 0.000 0.263 226 K C -1.528 175.084 176.600 0.021 0.000 0.973 226 K CA -0.240 56.058 56.287 0.019 0.000 0.846 226 K CB 0.744 33.253 32.500 0.015 0.000 1.100 226 K HN 0.689 nan 8.250 nan 0.000 0.438 227 I N 3.237 123.823 120.570 0.028 0.000 2.441 227 I HA 0.378 4.547 4.170 -0.002 0.000 0.295 227 I C -0.506 175.636 176.117 0.042 0.000 0.994 227 I CA -0.754 60.567 61.300 0.034 0.000 1.144 227 I CB 2.446 40.469 38.000 0.039 0.000 1.314 227 I HN 0.539 nan 8.210 nan 0.000 0.445 228 T N 3.661 118.242 114.554 0.044 0.000 2.841 228 T HA 0.264 4.613 4.350 -0.002 0.000 0.285 228 T C -0.759 173.987 174.700 0.076 0.000 0.991 228 T CA -0.473 61.658 62.100 0.051 0.000 0.966 228 T CB 0.844 69.724 68.868 0.022 0.000 0.962 228 T HN 0.440 nan 8.240 nan 0.000 0.438 229 H N 2.643 121.719 119.070 0.010 0.000 2.473 229 H HA 0.417 4.972 4.556 -0.003 0.000 0.327 229 H C -0.672 174.664 175.328 0.012 0.000 1.105 229 H CA -0.254 55.801 56.048 0.011 0.000 1.280 229 H CB 1.224 30.994 29.762 0.012 0.000 1.450 229 H HN 0.688 nan 8.280 nan 0.000 0.492 230 E N 4.961 124.795 120.200 -0.611 0.000 2.165 230 E HA 0.095 4.444 4.350 -0.002 0.000 0.266 230 E C -0.614 175.683 176.600 -0.505 0.000 0.889 230 E CA -0.981 55.192 56.400 -0.379 0.000 0.756 230 E CB 0.840 30.413 29.700 -0.212 0.000 1.131 230 E HN 0.579 nan 8.360 nan 0.000 0.411 231 N N 5.317 123.913 118.700 -0.173 0.000 2.219 231 N HA -0.066 4.673 4.740 -0.002 0.000 0.263 231 N C -1.625 173.846 175.510 -0.065 0.000 1.269 231 N CA -0.865 52.182 53.050 -0.004 0.000 0.831 231 N CB 0.928 39.452 38.487 0.062 0.000 1.059 231 N HN 0.446 nan 8.380 nan 0.000 0.475 232 P HA 0.050 nan 4.420 nan 0.000 0.251 232 P C -0.088 177.130 177.300 -0.136 0.000 1.223 232 P CA 0.252 63.330 63.100 -0.038 0.000 0.796 232 P CB 0.536 32.274 31.700 0.063 0.000 1.068 233 S N -0.090 115.484 115.700 -0.209 0.000 2.599 233 S HA 0.457 4.926 4.470 -0.002 0.000 0.294 233 S C 1.061 175.536 174.600 -0.207 0.000 1.094 233 S CA -0.863 57.096 58.200 -0.400 0.000 0.931 233 S CB 0.873 63.413 63.200 -1.100 0.000 1.093 233 S HN -0.010 nan 8.310 nan 0.000 0.488 234 I N 0.770 121.230 120.570 -0.183 0.000 3.111 234 I HA 0.359 4.527 4.170 -0.002 0.000 0.272 234 I C 1.168 177.244 176.117 -0.067 0.000 1.268 234 I CA 0.043 61.285 61.300 -0.097 0.000 1.467 234 I CB -0.782 37.173 38.000 -0.074 0.000 1.087 234 I HN 0.561 nan 8.210 nan 0.000 0.467 235 G N 1.256 110.000 108.800 -0.093 0.000 2.494 235 G HA2 0.354 4.313 3.960 -0.002 0.000 0.297 235 G HA3 0.354 4.313 3.960 -0.002 0.000 0.297 235 G C 1.235 176.169 174.900 0.057 0.000 0.971 235 G CA 0.285 45.382 45.100 -0.006 0.000 1.378 235 G HN 0.507 nan 8.290 nan 0.000 0.456 236 A N 3.215 126.059 122.820 0.041 0.000 1.962 236 A HA -0.309 4.009 4.320 -0.002 0.000 0.239 236 A C 1.980 179.611 177.584 0.078 0.000 1.810 236 A CA 2.557 54.624 52.037 0.051 0.000 0.738 236 A CB -0.201 18.822 19.000 0.037 0.000 0.839 236 A HN 0.722 nan 8.150 nan 0.000 0.533 237 D N -3.459 116.998 120.400 0.096 0.000 2.571 237 D HA 0.097 4.736 4.640 -0.002 0.000 0.239 237 D C 0.776 177.152 176.300 0.127 0.000 1.267 237 D CA -0.036 54.018 54.000 0.091 0.000 0.823 237 D CB -0.677 40.155 40.800 0.053 0.000 1.056 237 D HN 0.543 nan 8.370 nan 0.000 0.494 238 Y N 2.360 122.672 120.300 0.021 0.000 2.220 238 Y HA -0.116 4.433 4.550 -0.003 0.000 0.291 238 Y C 1.049 176.968 175.900 0.030 0.000 1.129 238 Y CA 1.930 60.044 58.100 0.022 0.000 1.161 238 Y CB 0.095 38.568 38.460 0.022 0.000 0.997 238 Y HN -0.049 nan 8.280 nan 0.000 0.522 239 D N 0.538 121.064 120.400 0.211 0.000 2.400 239 D HA -0.079 4.559 4.640 -0.002 0.000 0.243 239 D C 1.293 177.601 176.300 0.013 0.000 1.184 239 D CA 0.213 54.288 54.000 0.125 0.000 0.853 239 D CB -0.826 40.150 40.800 0.293 0.000 0.944 239 D HN 0.616 nan 8.370 nan 0.000 0.501 240 K N 0.092 120.484 120.400 -0.013 0.000 2.360 240 K HA -0.097 4.221 4.320 -0.002 0.000 0.201 240 K C 0.593 177.161 176.600 -0.054 0.000 1.046 240 K CA 0.656 56.927 56.287 -0.026 0.000 0.945 240 K CB -0.119 32.370 32.500 -0.018 0.000 0.750 240 K HN -0.069 nan 8.250 nan 0.000 0.464 241 N N 0.719 119.377 118.700 -0.070 0.000 2.235 241 N HA 0.147 4.885 4.740 -0.002 0.000 0.209 241 N C -0.190 175.267 175.510 -0.089 0.000 1.122 241 N CA 0.190 53.197 53.050 -0.072 0.000 0.845 241 N CB 0.994 39.441 38.487 -0.067 0.000 1.004 241 N HN 0.313 nan 8.380 nan 0.000 0.499 242 A N 0.520 123.264 122.820 -0.126 0.000 2.240 242 A HA 0.873 5.192 4.320 -0.002 0.000 0.292 242 A C -0.120 177.307 177.584 -0.262 0.000 1.121 242 A CA -0.258 51.654 52.037 -0.208 0.000 0.851 242 A CB 0.849 19.662 19.000 -0.313 0.000 1.167 242 A HN 0.167 nan 8.150 nan 0.000 0.503 243 A N -2.256 120.378 122.820 -0.311 0.000 2.608 243 A HA 0.662 4.980 4.320 -0.002 0.000 0.292 243 A C 0.440 177.921 177.584 -0.171 0.000 1.066 243 A CA 0.190 52.097 52.037 -0.217 0.000 0.676 243 A CB 0.243 19.177 19.000 -0.109 0.000 1.277 243 A HN 2.107 nan 8.150 nan 0.000 0.413 244 A N 0.181 122.952 122.820 -0.082 0.000 1.897 244 A HA 0.382 4.701 4.320 -0.002 0.000 0.215 244 A C 0.724 178.315 177.584 0.012 0.000 1.181 244 A CA 1.994 54.038 52.037 0.012 0.000 0.620 244 A CB -0.304 18.719 19.000 0.039 0.000 0.821 244 A HN 1.767 nan 8.150 nan 0.000 0.443 245 L N -0.777 120.442 121.223 -0.006 0.000 2.381 245 L HA 0.662 5.001 4.340 -0.002 0.000 0.274 245 L C -0.570 176.294 176.870 -0.010 0.000 0.988 245 L CA -0.208 54.632 54.840 0.001 0.000 0.824 245 L CB 2.053 44.118 42.059 0.010 0.000 1.263 245 L HN -0.009 nan 8.230 nan 0.000 0.410 246 S N 5.668 121.365 115.700 -0.005 0.000 2.519 246 S HA 0.760 5.228 4.470 -0.002 0.000 0.309 246 S C -0.798 173.801 174.600 -0.002 0.000 1.100 246 S CA -0.558 57.636 58.200 -0.010 0.000 1.059 246 S CB 0.614 63.806 63.200 -0.013 0.000 1.008 246 S HN 0.571 nan 8.310 nan 0.000 0.478 247 I N 3.562 124.130 120.570 -0.003 0.000 2.433 247 I HA 0.449 4.617 4.170 -0.002 0.000 0.292 247 I C -0.793 175.324 176.117 -0.000 0.000 1.001 247 I CA -0.701 60.601 61.300 0.002 0.000 1.119 247 I CB 2.023 40.027 38.000 0.006 0.000 1.289 247 I HN 0.538 nan 8.210 nan 0.000 0.438 248 D N 6.118 126.519 120.400 0.002 0.000 2.457 248 D HA 0.612 5.251 4.640 -0.002 0.000 0.240 248 D C -1.055 175.247 176.300 0.003 0.000 1.041 248 D CA -0.313 53.687 54.000 0.001 0.000 0.861 248 D CB 2.115 42.916 40.800 0.001 0.000 1.394 248 D HN 0.258 nan 8.370 nan 0.000 0.473 249 I N 2.975 123.547 120.570 0.002 0.000 2.439 249 I HA 0.325 4.494 4.170 -0.002 0.000 0.283 249 I C -0.338 175.780 176.117 0.002 0.000 1.023 249 I CA -0.952 60.350 61.300 0.003 0.000 1.100 249 I CB 1.605 39.608 38.000 0.006 0.000 1.238 249 I HN 0.133 nan 8.210 nan 0.000 0.445 250 V N 2.999 122.914 119.914 0.002 0.000 2.864 250 V HA 0.641 4.760 4.120 -0.002 0.000 0.314 250 V C -0.210 175.884 176.094 0.000 0.000 1.073 250 V CA -0.965 61.335 62.300 0.000 0.000 0.956 250 V CB 1.761 33.584 31.823 0.000 0.000 1.023 250 V HN 0.753 nan 8.190 nan 0.000 0.435 251 K N 1.854 122.254 120.400 -0.000 0.000 2.138 251 K HA 0.394 4.713 4.320 -0.002 0.000 0.251 251 K C -0.145 176.454 176.600 -0.001 0.000 1.015 251 K CA -0.693 55.593 56.287 -0.001 0.000 0.917 251 K CB 1.001 33.500 32.500 -0.001 0.000 1.021 251 K HN 0.775 nan 8.250 nan 0.000 0.485 252 K N 0.930 121.330 120.400 -0.001 0.000 2.355 252 K HA 0.027 4.346 4.320 -0.002 0.000 0.270 252 K C -0.704 175.895 176.600 -0.001 0.000 1.003 252 K CA -0.199 56.087 56.287 -0.001 0.000 0.957 252 K CB 0.550 33.050 32.500 -0.001 0.000 0.939 252 K HN 0.630 nan 8.250 nan 0.000 0.482 253 T N 3.677 118.231 114.554 -0.002 0.000 2.933 253 T HA -0.027 4.321 4.350 -0.002 0.000 0.306 253 T C 0.218 174.917 174.700 -0.002 0.000 1.045 253 T CA 0.549 62.648 62.100 -0.002 0.000 1.143 253 T CB -0.124 68.743 68.868 -0.002 0.000 1.003 253 T HN 0.891 nan 8.240 nan 0.000 0.540 254 N N -0.454 118.244 118.700 -0.002 0.000 2.681 254 N HA -0.164 4.574 4.740 -0.002 0.000 0.250 254 N C 0.523 176.032 175.510 -0.002 0.000 1.133 254 N CA 0.834 53.882 53.050 -0.002 0.000 0.732 254 N CB -0.893 37.593 38.487 -0.002 0.000 1.107 254 N HN 0.895 nan 8.380 nan 0.000 0.559 255 G N -1.288 107.511 108.800 -0.002 0.000 2.504 255 G HA2 0.580 4.538 3.960 -0.002 0.000 0.288 255 G HA3 0.580 4.538 3.960 -0.002 0.000 0.288 255 G C 0.911 175.810 174.900 -0.001 0.000 1.182 255 G CA -0.072 45.027 45.100 -0.001 0.000 0.894 255 G HN 0.234 nan 8.290 nan 0.000 0.521 256 A N -0.523 122.296 122.820 -0.001 0.000 2.119 256 A HA 0.538 4.857 4.320 -0.002 0.000 0.216 256 A C 1.454 179.037 177.584 -0.001 0.000 1.152 256 A CA 1.805 53.841 52.037 -0.001 0.000 0.708 256 A CB -0.542 18.458 19.000 -0.001 0.000 0.805 256 A HN 2.225 nan 8.150 nan 0.000 0.460 257 G N -2.903 105.896 108.800 -0.001 0.000 2.347 257 G HA2 0.417 4.375 3.960 -0.002 0.000 0.224 257 G HA3 0.417 4.375 3.960 -0.002 0.000 0.224 257 G C -0.506 174.395 174.900 0.000 0.000 1.318 257 G CA 0.242 45.342 45.100 -0.000 0.000 1.016 257 G HN 0.951 nan 8.290 nan 0.000 0.469 258 T N -1.636 112.919 114.554 0.001 0.000 2.885 258 T HA 0.699 5.048 4.350 -0.002 0.000 0.322 258 T C 0.014 174.717 174.700 0.004 0.000 1.387 258 T CA 0.798 62.899 62.100 0.002 0.000 1.041 258 T CB 1.306 70.175 68.868 0.002 0.000 1.287 258 T HN 2.095 nan 8.240 nan 0.000 0.491 259 A N 1.948 124.771 122.820 0.005 0.000 2.538 259 A HA 0.783 5.102 4.320 -0.002 0.000 0.269 259 A C 1.052 178.644 177.584 0.014 0.000 1.231 259 A CA 0.402 52.445 52.037 0.009 0.000 0.948 259 A CB -0.267 18.739 19.000 0.010 0.000 1.110 259 A HN 1.278 nan 8.150 nan 0.000 0.529 260 A N 0.402 123.229 122.820 0.011 0.000 2.498 260 A HA 0.412 4.731 4.320 -0.002 0.000 0.239 260 A C 0.381 177.980 177.584 0.025 0.000 1.068 260 A CA 0.111 52.156 52.037 0.013 0.000 0.766 260 A CB -0.015 18.989 19.000 0.007 0.000 1.003 260 A HN 0.637 nan 8.150 nan 0.000 0.497 261 Q N 0.629 120.454 119.800 0.042 0.000 2.382 261 Q HA 0.418 4.756 4.340 -0.002 0.000 0.229 261 Q C 1.413 177.446 176.000 0.054 0.000 1.006 261 Q CA 0.242 56.083 55.803 0.063 0.000 0.916 261 Q CB 0.837 29.649 28.738 0.123 0.000 1.235 261 Q HN 0.851 nan 8.270 nan 0.000 0.512 262 G N 0.805 109.635 108.800 0.051 0.000 2.624 262 G HA2 0.109 4.067 3.960 -0.002 0.000 0.216 262 G HA3 0.109 4.067 3.960 -0.002 0.000 0.216 262 G C 0.177 175.112 174.900 0.059 0.000 1.274 262 G CA -0.064 45.059 45.100 0.039 0.000 0.856 262 G HN 0.496 nan 8.290 nan 0.000 0.555 263 I N 0.074 120.683 120.570 0.064 0.000 2.378 263 I HA 0.337 4.506 4.170 -0.002 0.000 0.291 263 I C -1.513 174.683 176.117 0.132 0.000 0.992 263 I CA -0.806 60.545 61.300 0.085 0.000 1.154 263 I CB 2.005 40.035 38.000 0.051 0.000 1.315 263 I HN 0.197 nan 8.210 nan 0.000 0.448 264 Y N 7.883 128.192 120.300 0.014 0.000 2.328 264 Y HA 0.602 5.151 4.550 -0.002 0.000 0.333 264 Y C -0.909 175.003 175.900 0.020 0.000 0.958 264 Y CA -0.804 57.306 58.100 0.017 0.000 1.167 264 Y CB 1.011 39.480 38.460 0.014 0.000 1.151 264 Y HN 0.339 nan 8.280 nan 0.000 0.470 265 I N 6.370 126.852 120.570 -0.147 0.000 2.406 265 I HA 0.361 4.530 4.170 -0.002 0.000 0.290 265 I C -0.856 175.170 176.117 -0.151 0.000 0.999 265 I CA -0.767 60.505 61.300 -0.047 0.000 1.124 265 I CB 1.792 39.775 38.000 -0.028 0.000 1.289 265 I HN 0.617 nan 8.210 nan 0.000 0.441 266 N N 3.195 121.909 118.700 0.023 0.000 2.357 266 N HA 0.372 5.110 4.740 -0.002 0.000 0.284 266 N C -1.441 174.098 175.510 0.048 0.000 1.236 266 N CA -0.430 52.631 53.050 0.019 0.000 0.774 266 N CB 2.418 40.986 38.487 0.135 0.000 1.534 266 N HN 0.408 nan 8.380 nan 0.000 0.478 267 S N 0.375 116.094 115.700 0.031 0.000 2.520 267 S HA 0.246 4.714 4.470 -0.002 0.000 0.324 267 S C 0.947 175.570 174.600 0.039 0.000 1.069 267 S CA -0.261 57.959 58.200 0.034 0.000 1.121 267 S CB -0.270 62.943 63.200 0.021 0.000 0.971 267 S HN 0.648 nan 8.310 nan 0.000 0.463 268 T N 1.359 115.942 114.554 0.048 0.000 2.915 268 T HA -0.096 4.253 4.350 -0.002 0.000 0.269 268 T C 1.520 176.239 174.700 0.030 0.000 1.071 268 T CA 1.398 63.524 62.100 0.044 0.000 1.132 268 T CB -0.351 68.545 68.868 0.045 0.000 0.878 268 T HN 0.648 nan 8.240 nan 0.000 0.479 269 S N 0.123 115.839 115.700 0.026 0.000 2.539 269 S HA 0.539 5.008 4.470 -0.002 0.000 0.221 269 S C 1.034 175.643 174.600 0.015 0.000 0.987 269 S CA -0.047 58.164 58.200 0.019 0.000 0.929 269 S CB -0.206 63.004 63.200 0.017 0.000 0.832 269 S HN 1.403 nan 8.310 nan 0.000 0.492 270 G N 0.620 109.430 108.800 0.016 0.000 3.307 270 G HA2 0.042 4.001 3.960 -0.002 0.000 0.686 270 G HA3 0.042 4.001 3.960 -0.002 0.000 0.686 270 G C -0.532 174.373 174.900 0.008 0.000 0.983 270 G CA -0.306 44.801 45.100 0.011 0.000 0.804 270 G HN 0.670 nan 8.290 nan 0.000 0.531 271 T N 0.120 114.678 114.554 0.007 0.000 2.912 271 T HA 0.764 5.113 4.350 -0.002 0.000 0.288 271 T C 1.637 176.336 174.700 -0.002 0.000 1.030 271 T CA 0.874 62.976 62.100 0.003 0.000 1.020 271 T CB 1.429 70.300 68.868 0.006 0.000 1.056 271 T HN 1.724 nan 8.240 nan 0.000 0.480 272 T N 0.504 115.054 114.554 -0.008 0.000 3.060 272 T HA 0.348 4.697 4.350 -0.002 0.000 0.249 272 T C 1.083 175.769 174.700 -0.024 0.000 1.079 272 T CA 0.129 62.220 62.100 -0.015 0.000 1.013 272 T CB -0.230 68.628 68.868 -0.017 0.000 0.975 272 T HN 0.718 nan 8.240 nan 0.000 0.518 273 G N 1.172 109.960 108.800 -0.021 0.000 2.569 273 G HA2 0.385 4.343 3.960 -0.002 0.000 0.249 273 G HA3 0.385 4.343 3.960 -0.002 0.000 0.249 273 G C -0.567 174.316 174.900 -0.029 0.000 1.216 273 G CA -0.838 44.244 45.100 -0.030 0.000 0.845 273 G HN 0.426 nan 8.290 nan 0.000 0.568 274 K N 0.452 120.822 120.400 -0.051 0.000 2.451 274 K HA 0.089 4.408 4.320 -0.002 0.000 0.280 274 K C 1.187 177.797 176.600 0.017 0.000 1.020 274 K CA -0.161 56.107 56.287 -0.032 0.000 1.008 274 K CB 0.873 33.318 32.500 -0.091 0.000 0.917 274 K HN 0.344 nan 8.250 nan 0.000 0.478 275 L N 2.995 124.244 121.223 0.044 0.000 2.209 275 L HA 0.014 4.353 4.340 -0.002 0.000 0.207 275 L C 0.362 177.273 176.870 0.069 0.000 1.094 275 L CA 0.431 55.298 54.840 0.046 0.000 0.790 275 L CB 0.028 42.110 42.059 0.039 0.000 0.932 275 L HN 0.451 nan 8.230 nan 0.000 0.447 276 L N -0.251 121.039 121.223 0.110 0.000 2.439 276 L HA 0.485 4.824 4.340 -0.002 0.000 0.270 276 L C -0.711 176.282 176.870 0.206 0.000 0.972 276 L CA -0.327 54.600 54.840 0.146 0.000 0.836 276 L CB 1.592 43.755 42.059 0.173 0.000 1.255 276 L HN -0.037 nan 8.230 nan 0.000 0.404 277 R N 5.717 126.327 120.500 0.183 0.000 2.502 277 R HA 0.694 5.032 4.340 -0.002 0.000 0.300 277 R C -1.827 174.600 176.300 0.210 0.000 0.984 277 R CA -0.536 55.696 56.100 0.220 0.000 0.882 277 R CB 1.234 31.604 30.300 0.116 0.000 1.180 277 R HN 0.793 nan 8.270 nan 0.000 0.444 278 I N 5.055 125.793 120.570 0.281 0.000 2.418 278 I HA 0.472 4.641 4.170 -0.002 0.000 0.287 278 I C -0.273 175.968 176.117 0.206 0.000 1.008 278 I CA -0.740 60.692 61.300 0.219 0.000 1.104 278 I CB 1.794 39.932 38.000 0.231 0.000 1.264 278 I HN 0.509 nan 8.210 nan 0.000 0.438 279 R N 4.139 124.725 120.500 0.143 0.000 2.854 279 R HA 0.576 4.914 4.340 -0.002 0.000 0.271 279 R C -1.007 175.348 176.300 0.091 0.000 0.994 279 R CA -1.145 55.031 56.100 0.126 0.000 0.945 279 R CB 2.022 32.386 30.300 0.107 0.000 1.194 279 R HN 0.384 nan 8.270 nan 0.000 0.476 280 N N 1.453 120.203 118.700 0.084 0.000 2.295 280 N HA 0.286 5.025 4.740 -0.002 0.000 0.293 280 N C -0.229 175.315 175.510 0.057 0.000 1.040 280 N CA -0.607 52.480 53.050 0.063 0.000 0.840 280 N CB 1.341 39.861 38.487 0.055 0.000 1.468 280 N HN 0.713 nan 8.380 nan 0.000 0.478 281 L N 1.899 123.150 121.223 0.047 0.000 3.737 281 L HA -0.338 4.001 4.340 -0.002 0.000 0.418 281 L C -0.057 176.839 176.870 0.044 0.000 1.216 281 L CA 0.695 55.560 54.840 0.041 0.000 0.915 281 L CB -1.947 40.135 42.059 0.038 0.000 1.834 281 L HN 0.766 nan 8.230 nan 0.000 0.943 282 S N -1.765 113.964 115.700 0.048 0.000 3.641 282 S HA -0.206 4.263 4.470 -0.002 0.000 0.346 282 S C 0.108 174.741 174.600 0.056 0.000 1.074 282 S CA 1.327 59.556 58.200 0.048 0.000 1.026 282 S CB -0.886 62.335 63.200 0.035 0.000 0.908 282 S HN 0.779 nan 8.310 nan 0.000 0.479 283 D N 1.046 121.490 120.400 0.073 0.000 2.593 283 D HA 0.439 5.077 4.640 -0.002 0.000 0.251 283 D C -0.690 175.688 176.300 0.130 0.000 1.140 283 D CA -0.552 53.501 54.000 0.088 0.000 0.855 283 D CB 0.896 41.745 40.800 0.082 0.000 1.267 283 D HN -0.014 nan 8.370 nan 0.000 0.532 284 D N 3.178 123.673 120.400 0.159 0.000 2.583 284 D HA -0.006 4.633 4.640 -0.002 0.000 0.232 284 D C 0.767 177.251 176.300 0.306 0.000 1.128 284 D CA 0.458 54.616 54.000 0.263 0.000 0.859 284 D CB 0.935 41.934 40.800 0.332 0.000 1.169 284 D HN 0.360 nan 8.370 nan 0.000 0.481 285 K N 1.258 121.845 120.400 0.312 0.000 2.462 285 K HA 0.164 4.482 4.320 -0.002 0.000 0.201 285 K C 0.074 176.831 176.600 0.262 0.000 1.268 285 K CA -0.067 56.370 56.287 0.250 0.000 0.933 285 K CB 1.047 33.647 32.500 0.166 0.000 1.162 285 K HN 0.443 nan 8.250 nan 0.000 0.527 286 F N 1.132 121.164 119.950 0.136 0.000 2.665 286 F HA 0.452 4.978 4.527 -0.002 0.000 0.308 286 F C -2.046 173.854 175.800 0.166 0.000 1.112 286 F CA -1.178 56.833 58.000 0.018 0.000 0.972 286 F CB 1.391 40.374 39.000 -0.029 0.000 1.295 286 F HN 0.084 nan 8.300 nan 0.000 0.440 287 Y N 1.901 122.031 120.300 -0.282 0.000 2.662 287 Y HA 0.671 5.219 4.550 -0.003 0.000 0.334 287 Y C -2.337 173.463 175.900 -0.167 0.000 1.185 287 Y CA -1.831 56.224 58.100 -0.075 0.000 1.074 287 Y CB 0.583 39.074 38.460 0.053 0.000 1.330 287 Y HN 0.396 nan 8.280 nan 0.000 0.458 288 V N 3.409 123.459 119.914 0.227 0.000 2.384 288 V HA 0.396 4.515 4.120 -0.002 0.000 0.287 288 V C -0.111 176.108 176.094 0.208 0.000 1.020 288 V CA -1.146 61.269 62.300 0.192 0.000 0.850 288 V CB 1.134 33.045 31.823 0.146 0.000 0.987 288 V HN 0.743 nan 8.190 nan 0.000 0.436 289 K N 2.147 122.670 120.400 0.205 0.000 2.180 289 K HA 0.178 4.496 4.320 -0.002 0.000 0.251 289 K C 1.468 178.101 176.600 0.056 0.000 1.014 289 K CA 0.339 56.690 56.287 0.107 0.000 0.913 289 K CB 0.463 33.019 32.500 0.094 0.000 1.008 289 K HN 0.756 nan 8.250 nan 0.000 0.490 290 S N 0.358 116.070 115.700 0.020 0.000 2.440 290 S HA -0.173 4.295 4.470 -0.002 0.000 0.238 290 S C 1.189 175.800 174.600 0.017 0.000 1.010 290 S CA 1.682 59.890 58.200 0.013 0.000 0.972 290 S CB -0.353 62.846 63.200 -0.001 0.000 0.774 290 S HN 0.785 nan 8.310 nan 0.000 0.501 291 D N 0.106 120.519 120.400 0.021 0.000 2.339 291 D HA 0.222 4.861 4.640 -0.002 0.000 0.217 291 D C 1.460 177.778 176.300 0.028 0.000 1.050 291 D CA 0.692 54.703 54.000 0.018 0.000 0.856 291 D CB -0.421 40.385 40.800 0.010 0.000 0.922 291 D HN 0.597 nan 8.370 nan 0.000 0.518 292 G N -0.255 108.573 108.800 0.047 0.000 2.217 292 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.246 292 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.246 292 G C 0.738 175.695 174.900 0.095 0.000 0.990 292 G CA 0.104 45.242 45.100 0.064 0.000 0.627 292 G HN 0.775 nan 8.290 nan 0.000 0.522 293 G N 0.324 109.163 108.800 0.065 0.000 2.614 293 G HA2 0.604 4.563 3.960 -0.002 0.000 0.239 293 G HA3 0.604 4.563 3.960 -0.002 0.000 0.239 293 G C -0.052 174.909 174.900 0.101 0.000 1.240 293 G CA 0.347 45.473 45.100 0.044 0.000 0.842 293 G HN 1.451 nan 8.290 nan 0.000 0.584 294 F N 0.379 120.284 119.950 -0.075 0.000 2.598 294 F HA 0.783 5.309 4.527 -0.001 0.000 0.327 294 F C -1.159 174.487 175.800 -0.256 0.000 1.057 294 F CA -1.985 55.890 58.000 -0.207 0.000 0.957 294 F CB 1.927 40.761 39.000 -0.276 0.000 1.278 294 F HN 0.535 nan 8.300 nan 0.000 0.484 295 Y N 1.767 121.769 120.300 -0.497 0.000 2.462 295 Y HA 0.806 5.355 4.550 -0.003 0.000 0.346 295 Y C -1.609 173.975 175.900 -0.528 0.000 0.976 295 Y CA -1.223 56.462 58.100 -0.692 0.000 1.044 295 Y CB 1.829 39.571 38.460 -1.197 0.000 1.230 295 Y HN 1.087 nan 8.280 nan 0.000 0.455 296 A N 5.613 127.890 122.820 -0.906 0.000 2.455 296 A HA 0.456 4.774 4.320 -0.002 0.000 0.300 296 A C -0.315 176.749 177.584 -0.868 0.000 1.040 296 A CA -0.805 50.838 52.037 -0.656 0.000 0.697 296 A CB 1.777 20.843 19.000 0.111 0.000 1.265 296 A HN 0.917 nan 8.150 nan 0.000 0.407 297 K N 0.674 120.738 120.400 -0.559 0.000 2.305 297 K HA 0.089 4.408 4.320 -0.002 0.000 0.199 297 K C 0.266 176.810 176.600 -0.093 0.000 1.047 297 K CA 1.236 57.358 56.287 -0.274 0.000 0.976 297 K CB 0.175 32.661 32.500 -0.024 0.000 0.765 297 K HN 0.730 nan 8.250 nan 0.000 0.474 298 E N -0.223 119.938 120.200 -0.065 0.000 2.423 298 E HA 0.165 4.513 4.350 -0.002 0.000 0.269 298 E C -0.877 175.712 176.600 -0.017 0.000 0.948 298 E CA -0.722 55.664 56.400 -0.024 0.000 0.802 298 E CB 1.315 31.010 29.700 -0.008 0.000 1.339 298 E HN -0.118 nan 8.360 nan 0.000 0.445 299 T N 1.384 115.934 114.554 -0.007 0.000 2.923 299 T HA 0.125 4.474 4.350 -0.002 0.000 0.304 299 T C 0.026 174.725 174.700 -0.002 0.000 1.044 299 T CA 0.666 62.765 62.100 -0.001 0.000 1.141 299 T CB 0.131 68.999 68.868 -0.000 0.000 1.023 299 T HN 0.243 nan 8.240 nan 0.000 0.533 300 S N 1.977 117.681 115.700 0.007 0.000 2.709 300 S HA 0.630 5.099 4.470 -0.002 0.000 0.302 300 S C -0.759 173.841 174.600 -0.001 0.000 1.127 300 S CA -0.895 57.306 58.200 0.002 0.000 0.905 300 S CB 2.246 65.461 63.200 0.026 0.000 1.151 300 S HN 0.744 nan 8.310 nan 0.000 0.510 301 Q N 0.831 120.622 119.800 -0.014 0.000 2.331 301 Q HA 0.609 4.948 4.340 -0.002 0.000 0.272 301 Q C -1.962 174.027 176.000 -0.020 0.000 1.062 301 Q CA -0.443 55.352 55.803 -0.013 0.000 0.806 301 Q CB 1.356 30.083 28.738 -0.020 0.000 1.312 301 Q HN 0.651 nan 8.270 nan 0.000 0.431 302 I N 2.761 123.325 120.570 -0.010 0.000 2.389 302 I HA 0.231 4.399 4.170 -0.002 0.000 0.288 302 I C -0.637 175.473 176.117 -0.011 0.000 0.999 302 I CA -0.673 60.619 61.300 -0.014 0.000 1.129 302 I CB 1.759 39.757 38.000 -0.002 0.000 1.288 302 I HN 0.505 nan 8.210 nan 0.000 0.444 303 D N 6.648 127.038 120.400 -0.016 0.000 2.801 303 D HA 0.394 5.033 4.640 -0.002 0.000 0.232 303 D C 0.395 176.690 176.300 -0.010 0.000 1.128 303 D CA 0.433 54.426 54.000 -0.013 0.000 1.003 303 D CB 0.659 41.449 40.800 -0.017 0.000 1.110 303 D HN 0.862 nan 8.370 nan 0.000 0.477 304 G N 0.541 109.338 108.800 -0.005 0.000 2.325 304 G HA2 0.102 4.061 3.960 -0.002 0.000 0.295 304 G HA3 0.102 4.061 3.960 -0.002 0.000 0.295 304 G C -1.072 173.830 174.900 0.002 0.000 1.274 304 G CA -0.967 44.132 45.100 -0.003 0.000 0.857 304 G HN 0.231 nan 8.290 nan 0.000 0.499 305 N N -1.322 117.380 118.700 0.005 0.000 2.476 305 N HA 0.684 5.422 4.740 -0.002 0.000 0.276 305 N C -0.929 174.589 175.510 0.013 0.000 1.204 305 N CA -0.541 52.514 53.050 0.009 0.000 0.974 305 N CB 2.000 40.493 38.487 0.010 0.000 1.204 305 N HN 0.483 nan 8.380 nan 0.000 0.543 306 L N 0.497 121.730 121.223 0.017 0.000 2.343 306 L HA 0.398 4.737 4.340 -0.002 0.000 0.278 306 L C -1.141 175.741 176.870 0.019 0.000 0.996 306 L CA -0.559 54.295 54.840 0.023 0.000 0.831 306 L CB 0.876 42.955 42.059 0.033 0.000 1.232 306 L HN 0.387 nan 8.230 nan 0.000 0.413 307 K N 6.151 126.562 120.400 0.019 0.000 2.312 307 K HA 0.606 4.925 4.320 -0.002 0.000 0.287 307 K C -1.068 175.538 176.600 0.010 0.000 1.062 307 K CA -0.443 55.852 56.287 0.014 0.000 0.934 307 K CB 0.695 33.203 32.500 0.013 0.000 1.027 307 K HN 0.460 nan 8.250 nan 0.000 0.478 308 L N -0.756 120.466 121.223 -0.001 0.000 2.502 308 L HA 0.536 4.874 4.340 -0.002 0.000 0.253 308 L C -0.651 176.201 176.870 -0.029 0.000 1.070 308 L CA -1.269 53.559 54.840 -0.020 0.000 0.871 308 L CB 0.251 42.288 42.059 -0.037 0.000 1.487 308 L HN 0.262 nan 8.230 nan 0.000 0.408 309 K N 0.409 120.777 120.400 -0.054 0.000 2.202 309 K HA 0.230 4.549 4.320 -0.002 0.000 0.264 309 K C -0.867 175.696 176.600 -0.061 0.000 1.010 309 K CA -0.666 55.590 56.287 -0.051 0.000 0.940 309 K CB 0.357 32.817 32.500 -0.065 0.000 0.983 309 K HN 0.591 nan 8.250 nan 0.000 0.475 310 D N 3.385 123.772 120.400 -0.023 0.000 2.478 310 D HA 0.013 4.652 4.640 -0.002 0.000 0.234 310 D C -1.947 174.315 176.300 -0.064 0.000 1.154 310 D CA -0.639 53.355 54.000 -0.011 0.000 0.874 310 D CB 0.158 40.996 40.800 0.063 0.000 1.198 310 D HN 0.285 nan 8.370 nan 0.000 0.455 311 P HA 0.116 nan 4.420 nan 0.000 0.276 311 P C 0.224 177.527 177.300 0.005 0.000 1.244 311 P CA -0.212 62.836 63.100 -0.087 0.000 0.801 311 P CB 1.119 32.659 31.700 -0.266 0.000 1.006 312 T N -2.579 112.123 114.554 0.246 0.000 3.010 312 T HA 0.401 4.749 4.350 -0.002 0.000 0.252 312 T C 0.830 175.479 174.700 -0.085 0.000 0.963 312 T CA 0.169 62.312 62.100 0.072 0.000 0.952 312 T CB -0.341 68.587 68.868 0.099 0.000 1.182 312 T HN 0.502 nan 8.240 nan 0.000 0.495 313 A N 1.700 124.292 122.820 -0.380 0.000 2.257 313 A HA 0.638 4.957 4.320 -0.002 0.000 0.289 313 A C 1.052 178.426 177.584 -0.350 0.000 1.095 313 A CA -0.603 51.120 52.037 -0.523 0.000 0.836 313 A CB 0.377 18.832 19.000 -0.909 0.000 1.111 313 A HN 0.218 nan 8.150 nan 0.000 0.497 314 N N 0.641 119.207 118.700 -0.223 0.000 2.244 314 N HA -0.121 4.617 4.740 -0.002 0.000 0.183 314 N C 0.616 176.063 175.510 -0.106 0.000 1.016 314 N CA 1.550 54.524 53.050 -0.127 0.000 0.866 314 N CB -0.048 38.390 38.487 -0.080 0.000 0.980 314 N HN 0.787 nan 8.380 nan 0.000 0.430 315 D N -0.981 119.339 120.400 -0.133 0.000 2.328 315 D HA -0.044 4.594 4.640 -0.002 0.000 0.221 315 D C -0.019 176.303 176.300 0.035 0.000 1.072 315 D CA -0.103 53.867 54.000 -0.050 0.000 0.850 315 D CB -0.910 39.867 40.800 -0.039 0.000 0.922 315 D HN 0.307 nan 8.370 nan 0.000 0.516 316 H N 0.371 119.391 119.070 -0.083 0.000 2.652 316 H HA 0.449 5.005 4.556 -0.000 0.000 0.349 316 H C 0.352 175.618 175.328 -0.104 0.000 1.099 316 H CA -0.748 55.240 56.048 -0.099 0.000 1.417 316 H CB 1.215 30.902 29.762 -0.124 0.000 1.457 316 H HN 0.108 nan 8.280 nan 0.000 0.568 317 A N 2.600 125.431 122.820 0.018 0.000 2.477 317 A HA 0.397 4.716 4.320 -0.002 0.000 0.246 317 A C 0.332 177.882 177.584 -0.055 0.000 1.078 317 A CA -0.178 51.848 52.037 -0.019 0.000 0.770 317 A CB -0.074 18.914 19.000 -0.019 0.000 1.011 317 A HN 0.801 nan 8.150 nan 0.000 0.494 318 A N 2.749 125.535 122.820 -0.056 0.000 2.371 318 A HA 0.571 4.890 4.320 -0.002 0.000 0.257 318 A C 0.979 178.564 177.584 0.001 0.000 1.089 318 A CA 0.338 52.330 52.037 -0.076 0.000 0.794 318 A CB -0.198 18.805 19.000 0.004 0.000 1.029 318 A HN 1.440 nan 8.150 nan 0.000 0.488 319 T N -0.625 113.950 114.554 0.035 0.000 2.862 319 T HA 0.332 4.681 4.350 -0.002 0.000 0.276 319 T C 1.061 175.822 174.700 0.102 0.000 0.974 319 T CA -0.003 62.134 62.100 0.062 0.000 0.966 319 T CB 0.971 69.877 68.868 0.063 0.000 1.072 319 T HN 0.702 nan 8.240 nan 0.000 0.538 320 K N 0.029 120.472 120.400 0.071 0.000 2.062 320 K HA 0.035 4.354 4.320 -0.002 0.000 0.205 320 K C 2.458 179.100 176.600 0.069 0.000 1.051 320 K CA 0.967 57.291 56.287 0.063 0.000 0.941 320 K CB -0.879 31.645 32.500 0.039 0.000 0.719 320 K HN 0.675 nan 8.250 nan 0.000 0.440 321 A N 0.856 123.718 122.820 0.071 0.000 1.903 321 A HA -0.254 4.064 4.320 -0.002 0.000 0.219 321 A C 2.124 179.761 177.584 0.088 0.000 1.191 321 A CA 1.829 53.906 52.037 0.067 0.000 0.638 321 A CB -1.108 17.932 19.000 0.067 0.000 0.823 321 A HN 0.632 nan 8.150 nan 0.000 0.451 322 Y N 0.426 120.730 120.300 0.008 0.000 2.133 322 Y HA -0.155 4.393 4.550 -0.003 0.000 0.287 322 Y C 2.436 178.341 175.900 0.009 0.000 1.134 322 Y CA 1.981 60.087 58.100 0.010 0.000 1.133 322 Y CB -0.359 38.110 38.460 0.015 0.000 0.987 322 Y HN 0.070 nan 8.280 nan 0.000 0.502 323 V N 0.782 120.805 119.914 0.181 0.000 2.250 323 V HA -0.379 3.740 4.120 -0.002 0.000 0.250 323 V C 2.018 178.093 176.094 -0.031 0.000 1.060 323 V CA 2.299 64.637 62.300 0.063 0.000 1.030 323 V CB -0.790 31.084 31.823 0.084 0.000 0.643 323 V HN 0.418 nan 8.190 nan 0.000 0.445 324 D N -0.303 120.090 120.400 -0.011 0.000 2.104 324 D HA -0.182 4.456 4.640 -0.002 0.000 0.194 324 D C 2.197 178.461 176.300 -0.060 0.000 0.994 324 D CA 1.478 55.462 54.000 -0.026 0.000 0.830 324 D CB -0.318 40.477 40.800 -0.007 0.000 0.959 324 D HN 0.414 nan 8.370 nan 0.000 0.452 325 K N 0.427 120.771 120.400 -0.093 0.000 2.097 325 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 325 K C 1.874 178.379 176.600 -0.159 0.000 1.049 325 K CA 1.142 57.358 56.287 -0.119 0.000 0.933 325 K CB 0.015 32.438 32.500 -0.129 0.000 0.717 325 K HN 0.051 nan 8.250 nan 0.000 0.442 326 A N 1.280 123.962 122.820 -0.229 0.000 1.968 326 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 326 A C 1.977 179.496 177.584 -0.109 0.000 1.169 326 A CA 0.699 52.612 52.037 -0.207 0.000 0.638 326 A CB -0.249 18.583 19.000 -0.280 0.000 0.812 326 A HN 0.228 nan 8.150 nan 0.000 0.446 327 I N -0.034 120.488 120.570 -0.081 0.000 2.252 327 I HA -0.155 4.013 4.170 -0.002 0.000 0.245 327 I C 2.760 178.850 176.117 -0.045 0.000 1.102 327 I CA 1.918 63.189 61.300 -0.048 0.000 1.385 327 I CB -1.076 36.905 38.000 -0.031 0.000 1.064 327 I HN 0.457 nan 8.210 nan 0.000 0.414 328 S N 0.272 115.941 115.700 -0.052 0.000 2.368 328 S HA -0.174 4.294 4.470 -0.002 0.000 0.224 328 S C 1.913 176.485 174.600 -0.047 0.000 1.029 328 S CA 1.138 59.311 58.200 -0.045 0.000 0.988 328 S CB -0.126 63.048 63.200 -0.043 0.000 0.838 328 S HN 0.391 nan 8.310 nan 0.000 0.462 329 E N 0.051 120.215 120.200 -0.060 0.000 2.051 329 E HA -0.144 4.204 4.350 -0.002 0.000 0.192 329 E C 2.036 178.609 176.600 -0.045 0.000 0.991 329 E CA 1.306 57.673 56.400 -0.055 0.000 0.799 329 E CB -0.258 29.402 29.700 -0.068 0.000 0.748 329 E HN 0.408 nan 8.360 nan 0.000 0.449 330 L N 1.699 122.895 121.223 -0.044 0.000 2.046 330 L HA -0.196 4.142 4.340 -0.002 0.000 0.208 330 L C 2.234 179.087 176.870 -0.028 0.000 1.077 330 L CA 1.823 56.644 54.840 -0.033 0.000 0.747 330 L CB -0.395 41.646 42.059 -0.029 0.000 0.896 330 L HN -0.057 nan 8.230 nan 0.000 0.432 331 K N -0.731 119.651 120.400 -0.030 0.000 2.026 331 K HA -0.212 4.106 4.320 -0.002 0.000 0.208 331 K C 2.120 178.701 176.600 -0.031 0.000 1.048 331 K CA 1.593 57.864 56.287 -0.027 0.000 0.929 331 K CB 0.004 32.488 32.500 -0.026 0.000 0.713 331 K HN 0.301 nan 8.250 nan 0.000 0.439 332 K N 0.738 121.117 120.400 -0.036 0.000 1.973 332 K HA -0.172 4.146 4.320 -0.002 0.000 0.212 332 K C 2.227 178.802 176.600 -0.043 0.000 1.047 332 K CA 1.625 57.887 56.287 -0.041 0.000 0.937 332 K CB -0.415 32.060 32.500 -0.041 0.000 0.721 332 K HN 0.143 nan 8.250 nan 0.000 0.440 333 L N 1.375 122.577 121.223 -0.035 0.000 2.013 333 L HA -0.228 4.110 4.340 -0.002 0.000 0.212 333 L C 2.280 179.136 176.870 -0.025 0.000 1.073 333 L CA 1.442 56.265 54.840 -0.028 0.000 0.753 333 L CB -0.186 41.860 42.059 -0.022 0.000 0.890 333 L HN 0.227 nan 8.230 nan 0.000 0.432 334 I N -0.769 119.788 120.570 -0.022 0.000 2.567 334 I HA -0.273 3.895 4.170 -0.002 0.000 0.257 334 I C 1.632 177.738 176.117 -0.019 0.000 1.184 334 I CA 0.627 61.918 61.300 -0.015 0.000 1.451 334 I CB 0.095 38.088 38.000 -0.013 0.000 1.089 334 I HN 0.287 nan 8.210 nan 0.000 0.441 335 L N 0.009 121.211 121.223 -0.035 0.000 2.591 335 L HA 0.030 4.369 4.340 -0.002 0.000 0.228 335 L C 1.338 178.153 176.870 -0.092 0.000 1.133 335 L CA 0.926 55.736 54.840 -0.050 0.000 0.880 335 L CB -0.606 41.418 42.059 -0.058 0.000 1.033 335 L HN 0.150 nan 8.230 nan 0.000 0.450 336 K N -1.027 119.325 120.400 -0.080 0.000 3.583 336 K HA -0.275 4.044 4.320 -0.002 0.000 0.287 336 K C 0.450 176.928 176.600 -0.203 0.000 1.269 336 K CA 0.881 57.112 56.287 -0.092 0.000 0.998 336 K CB -0.878 31.610 32.500 -0.020 0.000 1.284 336 K HN 0.171 nan 8.250 nan 0.000 0.472 337 K N 0.782 121.019 120.400 -0.272 0.000 4.814 337 K HA -0.257 4.062 4.320 -0.002 0.000 0.295 337 K C -0.742 175.752 176.600 -0.177 0.000 0.828 337 K CA 1.772 57.924 56.287 -0.226 0.000 0.895 337 K CB -0.967 31.482 32.500 -0.086 0.000 1.810 337 K HN 0.573 nan 8.250 nan 0.000 0.418 338 H N 0.000 119.068 119.070 -0.003 0.000 2.539 338 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 338 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 338 H CB 0.000 29.761 29.762 -0.003 0.000 1.292 338 H HN 0.000 nan 8.280 nan 0.000 0.496