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 1niu_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDFHRDTWAE VDLDAIYDNV ENLRRLLPDD THIMAVVKAN AYGHGDVQVA DATA SEQUENCE RTALEAGASR LAVAFLDEAL ALREKGIEAP ILVLGASRPA DAALAAQQRI DATA SEQUENCE ALTVFRSDWL EEASALYSGP FPIHFHLXMD TGMGRLGVKD EEETKRIVAL DATA SEQUENCE IERHPHFVLE GLYTHFATAD EVNTDYFSYQ YTRFLHMLEW LPSRPPLVHC DATA SEQUENCE ANSAASLRFP DRTFNMVRFG IAMYGLAPSP GIKPLLPYPL KEAFSLHSRL DATA SEQUENCE VHVKKLQPGE KVSYGATYTA QTEEWIGTIP IGYADGWLRR LQHFHVLVDG DATA SEQUENCE QKAPIVGRIC MDQCMIRLPG PLPVGTKVTL IGRQGDEVIS IDDVARHLET DATA SEQUENCE INYEVPCTIS YRVPRIFFRH KRIMEVRNAI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.543 175.510 0.055 0.000 1.280 2 N CA 0.000 53.089 53.050 0.066 0.000 0.885 2 N CB 0.000 38.545 38.487 0.097 0.000 1.341 3 D N -0.982 119.441 120.400 0.040 0.000 2.583 3 D HA 0.657 5.297 4.640 -0.000 0.000 0.248 3 D C -1.205 175.061 176.300 -0.057 0.000 1.209 3 D CA -0.422 53.537 54.000 -0.068 0.000 0.848 3 D CB 1.274 41.932 40.800 -0.236 0.000 1.431 3 D HN 0.338 nan 8.370 nan 0.000 0.436 4 F N -2.413 117.321 119.950 -0.360 0.000 2.603 4 F HA 0.642 5.169 4.527 -0.000 0.000 0.317 4 F C -0.184 175.270 175.800 -0.577 0.000 1.066 4 F CA -1.076 56.714 58.000 -0.350 0.000 0.941 4 F CB 1.537 40.458 39.000 -0.133 0.000 1.291 4 F HN 0.266 nan 8.300 nan 0.000 0.472 5 H N -0.051 119.100 119.070 0.135 0.000 2.481 5 H HA 0.410 4.966 4.556 -0.000 0.000 0.273 5 H C -0.486 174.896 175.328 0.090 0.000 1.145 5 H CA -0.400 55.669 56.048 0.036 0.000 0.964 5 H CB 0.357 30.129 29.762 0.016 0.000 1.722 5 H HN 0.520 nan 8.280 nan 0.000 0.573 6 R N 0.767 121.416 120.500 0.248 0.000 2.584 6 R HA 0.129 4.469 4.340 -0.000 0.000 0.276 6 R C -1.433 175.063 176.300 0.328 0.000 1.046 6 R CA -0.615 55.619 56.100 0.224 0.000 0.906 6 R CB 1.416 31.822 30.300 0.177 0.000 1.215 6 R HN 0.135 nan 8.270 nan 0.000 0.449 7 D N 3.123 123.680 120.400 0.262 0.000 2.934 7 D HA 0.141 4.781 4.640 -0.000 0.000 0.237 7 D C -0.769 175.798 176.300 0.444 0.000 1.158 7 D CA 0.559 54.793 54.000 0.390 0.000 0.971 7 D CB 0.617 41.585 40.800 0.279 0.000 1.123 7 D HN 0.333 nan 8.370 nan 0.000 0.467 8 T N 0.938 115.735 114.554 0.405 0.000 2.937 8 T HA 0.489 4.839 4.350 -0.000 0.000 0.297 8 T C -0.847 173.932 174.700 0.133 0.000 0.991 8 T CA -0.885 61.292 62.100 0.130 0.000 0.990 8 T CB 1.193 70.040 68.868 -0.035 0.000 0.991 8 T HN 0.322 nan 8.240 nan 0.000 0.440 9 W N 1.952 123.125 121.300 -0.212 0.000 3.248 9 W HA 0.829 5.489 4.660 -0.000 0.000 0.311 9 W C -1.584 174.768 176.519 -0.279 0.000 1.258 9 W CA -1.404 55.726 57.345 -0.358 0.000 1.191 9 W CB 0.612 29.775 29.460 -0.496 0.000 1.389 9 W HN 0.760 nan 8.180 nan 0.000 0.561 10 A N 1.681 124.328 122.820 -0.289 0.000 2.306 10 A HA 0.781 5.101 4.320 -0.000 0.000 0.330 10 A C -0.906 176.508 177.584 -0.284 0.000 1.146 10 A CA -0.774 50.957 52.037 -0.510 0.000 0.827 10 A CB 1.196 19.779 19.000 -0.694 0.000 1.178 10 A HN 0.689 nan 8.150 nan 0.000 0.490 11 E N 0.490 120.498 120.200 -0.321 0.000 2.199 11 E HA 0.508 4.858 4.350 -0.000 0.000 0.265 11 E C -1.521 174.978 176.600 -0.168 0.000 0.882 11 E CA -0.621 55.754 56.400 -0.042 0.000 0.759 11 E CB 2.277 32.108 29.700 0.219 0.000 1.148 11 E HN 0.349 nan 8.360 nan 0.000 0.412 12 V N 2.784 122.657 119.914 -0.068 0.000 2.409 12 V HA 0.138 4.258 4.120 -0.000 0.000 0.291 12 V C -0.487 175.784 176.094 0.295 0.000 1.020 12 V CA -0.778 61.583 62.300 0.102 0.000 0.848 12 V CB 1.628 33.508 31.823 0.095 0.000 0.990 12 V HN 0.633 nan 8.190 nan 0.000 0.430 13 D N 4.356 124.916 120.400 0.267 0.000 2.441 13 D HA 0.280 4.919 4.640 -0.000 0.000 0.221 13 D C 0.978 177.423 176.300 0.241 0.000 1.156 13 D CA -0.100 54.042 54.000 0.237 0.000 0.896 13 D CB 1.120 41.995 40.800 0.126 0.000 1.028 13 D HN 0.454 nan 8.370 nan 0.000 0.509 14 L N 2.306 123.685 121.223 0.261 0.000 2.275 14 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 14 L C 1.521 178.466 176.870 0.126 0.000 1.119 14 L CA 0.613 55.570 54.840 0.194 0.000 0.790 14 L CB -0.025 42.135 42.059 0.168 0.000 0.919 14 L HN 0.301 nan 8.230 nan 0.000 0.443 15 D N 0.476 120.929 120.400 0.089 0.000 2.178 15 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 15 D C 2.239 178.607 176.300 0.113 0.000 0.974 15 D CA 1.426 55.455 54.000 0.048 0.000 0.841 15 D CB 0.124 40.933 40.800 0.015 0.000 0.953 15 D HN 0.325 nan 8.370 nan 0.000 0.478 16 A N 0.781 123.669 122.820 0.113 0.000 1.873 16 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 16 A C 2.354 179.999 177.584 0.102 0.000 1.186 16 A CA 0.763 52.866 52.037 0.109 0.000 0.616 16 A CB -0.669 18.399 19.000 0.113 0.000 0.823 16 A HN 0.157 nan 8.150 nan 0.000 0.442 17 I N -1.997 118.631 120.570 0.095 0.000 2.286 17 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 17 I C 2.417 178.567 176.117 0.054 0.000 1.115 17 I CA 1.542 62.858 61.300 0.026 0.000 1.392 17 I CB -0.307 37.696 38.000 0.005 0.000 1.065 17 I HN 0.541 nan 8.210 nan 0.000 0.418 18 Y N 1.885 122.176 120.300 -0.015 0.000 2.145 18 Y HA -0.314 4.236 4.550 -0.000 0.000 0.286 18 Y C 2.165 178.053 175.900 -0.021 0.000 1.145 18 Y CA 1.876 59.963 58.100 -0.023 0.000 1.148 18 Y CB -0.258 38.181 38.460 -0.035 0.000 0.981 18 Y HN 0.183 nan 8.280 nan 0.000 0.507 19 D N -0.181 120.348 120.400 0.216 0.000 2.144 19 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 19 D C 1.723 178.015 176.300 -0.014 0.000 0.984 19 D CA 1.306 55.367 54.000 0.101 0.000 0.834 19 D CB -0.402 40.463 40.800 0.109 0.000 0.955 19 D HN 0.420 nan 8.370 nan 0.000 0.465 20 N N 0.114 118.849 118.700 0.059 0.000 2.244 20 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 20 N C 1.919 177.517 175.510 0.146 0.000 1.016 20 N CA 0.456 53.610 53.050 0.173 0.000 0.866 20 N CB -0.113 38.483 38.487 0.182 0.000 0.980 20 N HN 0.135 nan 8.380 nan 0.000 0.430 21 V N 1.169 121.087 119.914 0.006 0.000 2.446 21 V HA -0.076 4.044 4.120 -0.000 0.000 0.244 21 V C 2.301 178.240 176.094 -0.259 0.000 1.039 21 V CA 1.097 63.347 62.300 -0.084 0.000 1.045 21 V CB -0.389 31.358 31.823 -0.128 0.000 0.681 21 V HN 0.280 nan 8.190 nan 0.000 0.459 22 E N 0.604 120.594 120.200 -0.349 0.000 2.153 22 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 22 E C 1.959 178.374 176.600 -0.308 0.000 0.988 22 E CA 1.452 57.641 56.400 -0.351 0.000 0.811 22 E CB -0.114 29.366 29.700 -0.367 0.000 0.746 22 E HN 0.724 nan 8.360 nan 0.000 0.466 23 N N 0.073 118.526 118.700 -0.411 0.000 2.244 23 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 23 N C 1.891 177.066 175.510 -0.559 0.000 1.016 23 N CA 0.476 53.137 53.050 -0.647 0.000 0.866 23 N CB 0.022 37.707 38.487 -1.336 0.000 0.980 23 N HN 0.091 nan 8.380 nan 0.000 0.430 24 L N 1.340 122.316 121.223 -0.411 0.000 2.109 24 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 24 L C 2.181 178.911 176.870 -0.234 0.000 1.086 24 L CA 1.364 56.051 54.840 -0.255 0.000 0.760 24 L CB -0.281 41.488 42.059 -0.484 0.000 0.910 24 L HN -0.077 nan 8.230 nan 0.000 0.437 25 R N -0.192 120.160 120.500 -0.247 0.000 2.159 25 R HA -0.126 4.213 4.340 -0.000 0.000 0.237 25 R C 2.266 178.475 176.300 -0.151 0.000 1.131 25 R CA 1.570 57.556 56.100 -0.190 0.000 0.982 25 R CB -0.276 29.908 30.300 -0.194 0.000 0.868 25 R HN 0.367 nan 8.270 nan 0.000 0.453 26 R N -0.874 119.528 120.500 -0.162 0.000 2.090 26 R HA 0.100 4.439 4.340 -0.000 0.000 0.219 26 R C 1.946 178.190 176.300 -0.093 0.000 1.100 26 R CA 0.788 56.815 56.100 -0.122 0.000 0.991 26 R CB -0.291 29.928 30.300 -0.136 0.000 0.893 26 R HN 0.198 nan 8.270 nan 0.000 0.443 27 L N 1.314 122.479 121.223 -0.096 0.000 2.376 27 L HA 0.101 4.441 4.340 -0.000 0.000 0.219 27 L C 0.207 177.052 176.870 -0.042 0.000 1.133 27 L CA 1.040 55.853 54.840 -0.045 0.000 0.816 27 L CB 0.004 42.068 42.059 0.009 0.000 0.933 27 L HN 0.099 nan 8.230 nan 0.000 0.449 28 L N 0.694 121.877 121.223 -0.066 0.000 2.352 28 L HA 0.406 4.745 4.340 -0.000 0.000 0.269 28 L C -2.004 174.836 176.870 -0.051 0.000 1.034 28 L CA -1.961 52.847 54.840 -0.054 0.000 0.806 28 L CB 1.125 43.141 42.059 -0.072 0.000 1.244 28 L HN -0.058 nan 8.230 nan 0.000 0.447 29 P HA 0.080 nan 4.420 nan 0.000 0.271 29 P C -0.553 176.715 177.300 -0.053 0.000 1.216 29 P CA -0.220 62.860 63.100 -0.033 0.000 0.776 29 P CB 0.753 32.444 31.700 -0.014 0.000 0.881 30 D N 0.788 121.155 120.400 -0.055 0.000 2.239 30 D HA -0.218 4.422 4.640 -0.000 0.000 0.202 30 D C 1.360 177.601 176.300 -0.100 0.000 0.993 30 D CA 1.600 55.556 54.000 -0.074 0.000 0.874 30 D CB -0.156 40.612 40.800 -0.054 0.000 0.922 30 D HN 0.541 nan 8.370 nan 0.000 0.464 31 D N -0.204 120.154 120.400 -0.070 0.000 2.234 31 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 31 D C 0.368 176.611 176.300 -0.094 0.000 0.962 31 D CA 0.520 54.481 54.000 -0.065 0.000 0.855 31 D CB -0.546 40.252 40.800 -0.004 0.000 0.951 31 D HN 0.034 nan 8.370 nan 0.000 0.500 32 T N 0.995 115.505 114.554 -0.074 0.000 2.761 32 T HA 0.177 4.526 4.350 -0.000 0.000 0.296 32 T C -0.325 174.310 174.700 -0.108 0.000 0.934 32 T CA -0.261 61.820 62.100 -0.032 0.000 1.091 32 T CB 0.631 69.505 68.868 0.010 0.000 0.896 32 T HN 0.105 nan 8.240 nan 0.000 0.515 33 H N 1.502 120.571 119.070 -0.001 0.000 2.547 33 H HA 0.495 5.051 4.556 -0.000 0.000 0.362 33 H C 0.172 175.480 175.328 -0.035 0.000 1.181 33 H CA -0.383 55.650 56.048 -0.025 0.000 1.376 33 H CB 0.655 30.399 29.762 -0.031 0.000 1.488 33 H HN 0.475 nan 8.280 nan 0.000 0.583 34 I N 2.430 123.048 120.570 0.081 0.000 2.389 34 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 34 I C -0.542 175.597 176.117 0.036 0.000 0.999 34 I CA -0.409 60.903 61.300 0.019 0.000 1.129 34 I CB 1.302 39.267 38.000 -0.059 0.000 1.288 34 I HN 0.385 nan 8.210 nan 0.000 0.444 35 M N 6.725 126.347 119.600 0.036 0.000 2.066 35 M HA 0.578 5.058 4.480 -0.000 0.000 0.340 35 M C -0.437 175.892 176.300 0.048 0.000 1.053 35 M CA -0.452 54.849 55.300 0.001 0.000 0.983 35 M CB 1.048 33.610 32.600 -0.064 0.000 1.520 35 M HN 0.683 nan 8.290 nan 0.000 0.428 36 A N 5.202 128.038 122.820 0.028 0.000 2.404 36 A HA 0.489 4.809 4.320 -0.000 0.000 0.273 36 A C -0.394 177.195 177.584 0.008 0.000 1.144 36 A CA -0.528 51.523 52.037 0.023 0.000 0.806 36 A CB 0.067 19.056 19.000 -0.018 0.000 1.080 36 A HN 0.699 nan 8.150 nan 0.000 0.509 37 V N 3.707 123.627 119.914 0.011 0.000 2.427 37 V HA 0.163 4.283 4.120 -0.000 0.000 0.268 37 V C 0.624 176.773 176.094 0.092 0.000 1.046 37 V CA 0.082 62.423 62.300 0.069 0.000 0.970 37 V CB 1.153 33.060 31.823 0.140 0.000 1.001 37 V HN 0.652 nan 8.190 nan 0.000 0.476 38 V N 5.865 125.857 119.914 0.130 0.000 2.991 38 V HA 0.152 4.272 4.120 -0.000 0.000 0.355 38 V C 0.889 177.099 176.094 0.194 0.000 1.384 38 V CA -0.397 62.007 62.300 0.173 0.000 1.171 38 V CB 0.060 31.938 31.823 0.091 0.000 1.190 38 V HN 0.969 nan 8.190 nan 0.000 0.540 39 K N 0.908 121.454 120.400 0.243 0.000 2.149 39 K HA 0.616 4.936 4.320 -0.000 0.000 0.245 39 K C 0.668 177.375 176.600 0.179 0.000 1.024 39 K CA 0.288 56.671 56.287 0.160 0.000 0.899 39 K CB 0.544 33.127 32.500 0.138 0.000 1.038 39 K HN 0.524 nan 8.250 nan 0.000 0.496 40 A N 1.530 124.402 122.820 0.087 0.000 2.610 40 A HA -0.235 4.085 4.320 -0.000 0.000 0.299 40 A C 0.360 178.009 177.584 0.108 0.000 1.487 40 A CA 0.980 53.061 52.037 0.074 0.000 0.743 40 A CB -2.435 16.555 19.000 -0.018 0.000 1.070 40 A HN 1.046 nan 8.150 nan 0.000 0.439 41 N N -2.036 116.729 118.700 0.109 0.000 2.716 41 N HA 0.042 4.782 4.740 -0.000 0.000 0.250 41 N C 0.475 176.108 175.510 0.205 0.000 1.033 41 N CA 2.394 55.528 53.050 0.140 0.000 0.727 41 N CB -1.563 37.010 38.487 0.143 0.000 0.950 41 N HN 2.407 nan 8.380 nan 0.000 0.541 42 A N 0.062 123.024 122.820 0.237 0.000 2.667 42 A HA -0.201 4.119 4.320 -0.000 0.000 0.298 42 A C 0.610 178.316 177.584 0.203 0.000 1.483 42 A CA 1.193 53.419 52.037 0.314 0.000 0.738 42 A CB -2.353 16.856 19.000 0.347 0.000 1.067 42 A HN 1.296 nan 8.150 nan 0.000 0.451 43 Y N -2.901 117.305 120.300 -0.156 0.000 3.589 43 Y HA -0.137 4.413 4.550 -0.000 0.000 0.218 43 Y C 1.984 177.801 175.900 -0.139 0.000 1.234 43 Y CA 1.886 59.817 58.100 -0.281 0.000 1.576 43 Y CB -1.860 36.114 38.460 -0.811 0.000 1.487 43 Y HN 2.424 nan 8.280 nan 0.000 0.616 44 G N -1.678 107.180 108.800 0.097 0.000 2.162 44 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.260 44 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.260 44 G C 0.613 175.602 174.900 0.149 0.000 0.976 44 G CA 0.750 45.882 45.100 0.053 0.000 0.655 44 G HN 0.643 nan 8.290 nan 0.000 0.533 45 H N -0.075 119.107 119.070 0.186 0.000 2.562 45 H HA 0.459 5.015 4.556 -0.000 0.000 0.267 45 H C 1.567 177.161 175.328 0.442 0.000 0.959 45 H CA 1.501 57.771 56.048 0.369 0.000 1.204 45 H CB 0.811 30.812 29.762 0.398 0.000 1.430 45 H HN 1.436 nan 8.280 nan 0.000 0.545 46 G N 1.385 110.464 108.800 0.465 0.000 3.306 46 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.672 46 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.672 46 G C 0.222 175.284 174.900 0.269 0.000 1.212 46 G CA -0.045 45.310 45.100 0.426 0.000 1.150 46 G HN 0.304 nan 8.290 nan 0.000 0.509 47 D N 1.399 121.909 120.400 0.182 0.000 2.087 47 D HA -0.206 4.434 4.640 -0.000 0.000 0.192 47 D C 2.570 178.905 176.300 0.058 0.000 0.993 47 D CA 2.549 56.620 54.000 0.118 0.000 0.828 47 D CB -0.829 40.018 40.800 0.079 0.000 0.968 47 D HN 1.033 nan 8.370 nan 0.000 0.448 48 V N -0.418 119.505 119.914 0.015 0.000 2.307 48 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 48 V C 2.585 178.635 176.094 -0.073 0.000 1.045 48 V CA 1.803 64.085 62.300 -0.031 0.000 1.024 48 V CB -1.432 30.361 31.823 -0.050 0.000 0.651 48 V HN 0.012 nan 8.190 nan 0.000 0.449 49 Q N 0.632 120.332 119.800 -0.167 0.000 2.135 49 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 49 Q C 2.234 178.190 176.000 -0.073 0.000 0.981 49 Q CA 2.156 57.791 55.803 -0.281 0.000 0.856 49 Q CB -0.826 27.405 28.738 -0.845 0.000 0.902 49 Q HN 0.593 nan 8.270 nan 0.000 0.425 50 V N 0.092 120.030 119.914 0.039 0.000 2.407 50 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 50 V C 2.089 178.195 176.094 0.020 0.000 1.041 50 V CA 1.378 63.724 62.300 0.076 0.000 1.040 50 V CB -0.999 30.925 31.823 0.169 0.000 0.671 50 V HN 0.407 nan 8.190 nan 0.000 0.455 51 A N 0.098 122.929 122.820 0.019 0.000 1.883 51 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 51 A C 2.389 179.970 177.584 -0.005 0.000 1.186 51 A CA 2.279 54.316 52.037 0.001 0.000 0.624 51 A CB -0.584 18.417 19.000 0.003 0.000 0.822 51 A HN 0.455 nan 8.150 nan 0.000 0.444 52 R N -1.125 119.370 120.500 -0.009 0.000 2.073 52 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 52 R C 2.264 178.575 176.300 0.018 0.000 1.134 52 R CA 1.985 58.083 56.100 -0.003 0.000 0.952 52 R CB -0.546 29.741 30.300 -0.021 0.000 0.850 52 R HN 0.537 nan 8.270 nan 0.000 0.433 53 T N 0.407 114.975 114.554 0.024 0.000 2.788 53 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 53 T C 1.735 176.465 174.700 0.050 0.000 1.044 53 T CA 1.313 63.456 62.100 0.071 0.000 1.139 53 T CB -0.206 68.708 68.868 0.076 0.000 0.867 53 T HN 0.424 nan 8.240 nan 0.000 0.454 54 A N 1.124 123.939 122.820 -0.008 0.000 1.898 54 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 54 A C 2.275 179.828 177.584 -0.053 0.000 1.181 54 A CA 1.017 53.022 52.037 -0.053 0.000 0.620 54 A CB -0.772 18.194 19.000 -0.056 0.000 0.819 54 A HN 0.463 nan 8.150 nan 0.000 0.442 55 L N -0.626 120.585 121.223 -0.020 0.000 2.083 55 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 55 L C 2.539 179.408 176.870 -0.002 0.000 1.083 55 L CA 1.574 56.407 54.840 -0.012 0.000 0.752 55 L CB -0.518 41.542 42.059 0.001 0.000 0.899 55 L HN 0.460 nan 8.230 nan 0.000 0.433 56 E N -0.082 120.139 120.200 0.036 0.000 2.150 56 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 56 E C 2.139 178.773 176.600 0.057 0.000 0.985 56 E CA 0.994 57.457 56.400 0.106 0.000 0.814 56 E CB -0.062 29.768 29.700 0.217 0.000 0.752 56 E HN 0.501 nan 8.360 nan 0.000 0.466 57 A N -0.232 122.487 122.820 -0.168 0.000 2.169 57 A HA 0.200 4.520 4.320 -0.000 0.000 0.212 57 A C 1.679 179.063 177.584 -0.333 0.000 1.153 57 A CA 1.101 52.783 52.037 -0.591 0.000 0.756 57 A CB 0.224 18.708 19.000 -0.859 0.000 0.813 57 A HN 0.361 nan 8.150 nan 0.000 0.471 58 G N -2.667 106.029 108.800 -0.173 0.000 2.613 58 G HA2 0.275 4.234 3.960 -0.000 0.000 0.199 58 G HA3 0.275 4.234 3.960 -0.000 0.000 0.199 58 G C 0.350 175.195 174.900 -0.091 0.000 0.991 58 G CA 0.011 45.032 45.100 -0.132 0.000 0.756 58 G HN 1.236 nan 8.290 nan 0.000 0.515 59 A N 0.758 123.533 122.820 -0.075 0.000 2.371 59 A HA 0.712 5.032 4.320 -0.000 0.000 0.257 59 A C 1.401 178.985 177.584 -0.001 0.000 1.089 59 A CA 1.090 53.107 52.037 -0.032 0.000 0.794 59 A CB 0.677 19.661 19.000 -0.027 0.000 1.029 59 A HN 1.344 nan 8.150 nan 0.000 0.488 60 S N 1.144 116.869 115.700 0.042 0.000 2.549 60 S HA 0.289 4.758 4.470 -0.000 0.000 0.225 60 S C 0.730 175.339 174.600 0.015 0.000 1.039 60 S CA -0.285 57.956 58.200 0.068 0.000 0.942 60 S CB 0.247 63.585 63.200 0.229 0.000 0.881 60 S HN 0.716 nan 8.310 nan 0.000 0.503 61 R N 0.016 120.509 120.500 -0.012 0.000 2.888 61 R HA 0.739 5.079 4.340 -0.000 0.000 0.264 61 R C -1.562 174.706 176.300 -0.052 0.000 1.045 61 R CA -0.771 55.293 56.100 -0.061 0.000 0.962 61 R CB 1.472 31.698 30.300 -0.123 0.000 1.210 61 R HN 0.137 nan 8.270 nan 0.000 0.479 62 L N 0.309 121.491 121.223 -0.068 0.000 2.354 62 L HA 0.814 5.154 4.340 -0.000 0.000 0.264 62 L C -0.774 176.052 176.870 -0.073 0.000 1.008 62 L CA -1.036 53.773 54.840 -0.051 0.000 0.819 62 L CB 2.229 44.265 42.059 -0.038 0.000 1.339 62 L HN 0.701 nan 8.230 nan 0.000 0.420 63 A N 1.582 124.376 122.820 -0.044 0.000 2.393 63 A HA 0.852 5.172 4.320 -0.000 0.000 0.306 63 A C -1.324 176.256 177.584 -0.007 0.000 1.050 63 A CA -0.483 51.525 52.037 -0.047 0.000 0.724 63 A CB 2.054 21.032 19.000 -0.038 0.000 1.248 63 A HN 0.378 nan 8.150 nan 0.000 0.424 64 V N 0.820 120.719 119.914 -0.025 0.000 3.126 64 V HA 0.676 4.796 4.120 -0.000 0.000 0.314 64 V C 1.142 177.232 176.094 -0.008 0.000 1.138 64 V CA 0.313 62.595 62.300 -0.031 0.000 1.034 64 V CB 2.139 33.908 31.823 -0.090 0.000 1.075 64 V HN 1.325 nan 8.190 nan 0.000 0.442 65 A N 2.270 125.085 122.820 -0.009 0.000 1.903 65 A HA 0.385 4.705 4.320 -0.000 0.000 0.213 65 A C 0.399 178.127 177.584 0.241 0.000 1.185 65 A CA 1.295 53.408 52.037 0.127 0.000 0.628 65 A CB -0.048 19.099 19.000 0.246 0.000 0.830 65 A HN 0.941 nan 8.150 nan 0.000 0.446 66 F N -5.281 114.685 119.950 0.026 0.000 2.664 66 F HA 0.631 5.158 4.527 -0.000 0.000 0.317 66 F C 0.315 176.133 175.800 0.030 0.000 1.108 66 F CA -1.319 56.699 58.000 0.031 0.000 0.957 66 F CB 0.448 39.467 39.000 0.032 0.000 1.365 66 F HN -0.095 nan 8.300 nan 0.000 0.475 67 L N 1.488 122.834 121.223 0.205 0.000 2.043 67 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 67 L C 1.379 178.242 176.870 -0.011 0.000 1.075 67 L CA 2.240 57.128 54.840 0.080 0.000 0.752 67 L CB -1.116 41.019 42.059 0.126 0.000 0.891 67 L HN 0.791 nan 8.230 nan 0.000 0.432 68 D N -0.923 119.496 120.400 0.031 0.000 2.178 68 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 68 D C 2.007 178.178 176.300 -0.215 0.000 0.980 68 D CA 1.383 55.365 54.000 -0.031 0.000 0.842 68 D CB -0.076 40.825 40.800 0.168 0.000 0.948 68 D HN 0.523 nan 8.370 nan 0.000 0.472 69 E N 0.274 120.168 120.200 -0.510 0.000 2.152 69 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 69 E C 2.065 178.546 176.600 -0.198 0.000 0.983 69 E CA 0.819 56.983 56.400 -0.394 0.000 0.818 69 E CB -0.029 29.341 29.700 -0.551 0.000 0.758 69 E HN 0.288 nan 8.360 nan 0.000 0.467 70 A N 1.192 123.912 122.820 -0.167 0.000 1.898 70 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 70 A C 2.173 179.717 177.584 -0.067 0.000 1.183 70 A CA 0.673 52.653 52.037 -0.096 0.000 0.622 70 A CB -0.506 18.448 19.000 -0.078 0.000 0.824 70 A HN 0.100 nan 8.150 nan 0.000 0.444 71 L N -0.530 120.657 121.223 -0.060 0.000 2.131 71 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 71 L C 2.996 179.846 176.870 -0.032 0.000 1.092 71 L CA 0.972 55.789 54.840 -0.038 0.000 0.759 71 L CB -0.502 41.543 42.059 -0.023 0.000 0.903 71 L HN 0.432 nan 8.230 nan 0.000 0.435 72 A N 0.020 122.815 122.820 -0.042 0.000 1.930 72 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 72 A C 2.264 179.835 177.584 -0.021 0.000 1.175 72 A CA 1.209 53.230 52.037 -0.027 0.000 0.627 72 A CB -0.527 18.453 19.000 -0.033 0.000 0.815 72 A HN 0.349 nan 8.150 nan 0.000 0.443 73 L N -1.158 120.047 121.223 -0.032 0.000 2.093 73 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 73 L C 2.842 179.700 176.870 -0.019 0.000 1.085 73 L CA 0.834 55.660 54.840 -0.023 0.000 0.755 73 L CB -0.424 41.618 42.059 -0.028 0.000 0.904 73 L HN 0.280 nan 8.230 nan 0.000 0.435 74 R N 0.121 120.608 120.500 -0.023 0.000 2.096 74 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 74 R C 1.985 178.279 176.300 -0.010 0.000 1.127 74 R CA 1.153 57.242 56.100 -0.018 0.000 0.968 74 R CB -0.398 29.888 30.300 -0.023 0.000 0.861 74 R HN 0.451 nan 8.270 nan 0.000 0.440 75 E N 0.743 120.938 120.200 -0.009 0.000 2.347 75 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 75 E C 0.683 177.283 176.600 0.000 0.000 1.008 75 E CA 0.787 57.185 56.400 -0.002 0.000 0.852 75 E CB 0.222 29.922 29.700 0.000 0.000 0.783 75 E HN 0.174 nan 8.360 nan 0.000 0.505 76 K N -1.087 119.312 120.400 -0.003 0.000 2.410 76 K HA 0.136 4.456 4.320 -0.000 0.000 0.200 76 K C 0.649 177.245 176.600 -0.006 0.000 1.023 76 K CA 0.418 56.703 56.287 -0.003 0.000 1.149 76 K CB 0.976 33.473 32.500 -0.005 0.000 0.859 76 K HN 0.211 nan 8.250 nan 0.000 0.514 77 G N 1.093 109.890 108.800 -0.004 0.000 2.175 77 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 77 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 77 G C 0.073 174.971 174.900 -0.004 0.000 0.982 77 G CA -0.525 44.573 45.100 -0.003 0.000 0.641 77 G HN 0.161 nan 8.290 nan 0.000 0.527 78 I N 1.218 121.783 120.570 -0.008 0.000 2.471 78 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 78 I C 1.065 177.177 176.117 -0.007 0.000 1.079 78 I CA 0.458 61.752 61.300 -0.009 0.000 1.398 78 I CB 1.043 39.035 38.000 -0.014 0.000 1.403 78 I HN 0.262 nan 8.210 nan 0.000 0.530 79 E N 3.752 123.950 120.200 -0.004 0.000 2.583 79 E HA 0.257 4.607 4.350 -0.000 0.000 0.213 79 E C 0.383 176.981 176.600 -0.004 0.000 0.989 79 E CA -0.248 56.152 56.400 -0.000 0.000 0.991 79 E CB 1.002 30.706 29.700 0.008 0.000 1.040 79 E HN 0.759 nan 8.360 nan 0.000 0.481 80 A N 2.125 124.939 122.820 -0.010 0.000 2.313 80 A HA 0.406 4.726 4.320 -0.000 0.000 0.261 80 A C -2.350 175.215 177.584 -0.030 0.000 1.090 80 A CA -1.199 50.828 52.037 -0.017 0.000 0.807 80 A CB -0.018 18.973 19.000 -0.016 0.000 1.055 80 A HN -0.109 nan 8.150 nan 0.000 0.492 81 P HA 0.334 nan 4.420 nan 0.000 0.268 81 P C -0.994 176.259 177.300 -0.078 0.000 1.205 81 P CA 0.521 63.581 63.100 -0.066 0.000 0.771 81 P CB 0.362 32.005 31.700 -0.095 0.000 0.858 82 I N 2.819 123.339 120.570 -0.083 0.000 2.499 82 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 82 I C -0.719 175.326 176.117 -0.120 0.000 1.048 82 I CA -1.004 60.241 61.300 -0.092 0.000 1.062 82 I CB 1.880 39.839 38.000 -0.068 0.000 1.238 82 I HN 0.141 nan 8.210 nan 0.000 0.426 83 L N 7.986 129.111 121.223 -0.163 0.000 2.307 83 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 83 L C -0.737 176.059 176.870 -0.123 0.000 1.023 83 L CA -0.335 54.379 54.840 -0.212 0.000 0.810 83 L CB 1.712 43.530 42.059 -0.401 0.000 1.231 83 L HN 0.324 nan 8.230 nan 0.000 0.423 84 V N 7.277 127.149 119.914 -0.070 0.000 2.389 84 V HA 0.121 4.241 4.120 -0.000 0.000 0.264 84 V C 1.275 177.386 176.094 0.029 0.000 1.049 84 V CA -0.098 62.198 62.300 -0.007 0.000 0.932 84 V CB 0.947 32.789 31.823 0.032 0.000 1.011 84 V HN 0.850 nan 8.190 nan 0.000 0.475 85 L N 4.222 125.470 121.223 0.042 0.000 2.217 85 L HA 0.149 4.489 4.340 -0.000 0.000 0.211 85 L C 1.705 178.640 176.870 0.108 0.000 1.107 85 L CA 1.144 56.043 54.840 0.098 0.000 0.783 85 L CB -0.355 41.746 42.059 0.071 0.000 0.919 85 L HN 0.771 nan 8.230 nan 0.000 0.442 86 G N -0.718 108.141 108.800 0.098 0.000 2.641 86 G HA2 0.603 4.563 3.960 -0.000 0.000 0.239 86 G HA3 0.603 4.563 3.960 -0.000 0.000 0.239 86 G C -0.535 174.444 174.900 0.132 0.000 1.402 86 G CA 0.064 45.213 45.100 0.083 0.000 1.046 86 G HN 0.196 nan 8.290 nan 0.000 0.565 87 A N -1.043 121.869 122.820 0.153 0.000 2.271 87 A HA 0.762 5.082 4.320 -0.000 0.000 0.288 87 A C 0.369 178.067 177.584 0.190 0.000 1.094 87 A CA 0.392 52.561 52.037 0.220 0.000 0.828 87 A CB 0.752 19.925 19.000 0.288 0.000 1.091 87 A HN 1.801 nan 8.150 nan 0.000 0.493 88 S N -0.180 115.651 115.700 0.218 0.000 2.625 88 S HA 0.674 5.144 4.470 -0.000 0.000 0.271 88 S C -0.841 174.024 174.600 0.442 0.000 1.161 88 S CA -1.057 57.312 58.200 0.283 0.000 0.820 88 S CB 1.048 64.411 63.200 0.270 0.000 1.137 88 S HN 0.733 nan 8.310 nan 0.000 0.470 89 R N 0.653 121.340 120.500 0.312 0.000 2.357 89 R HA 0.374 4.714 4.340 -0.000 0.000 0.296 89 R C -2.045 174.313 176.300 0.097 0.000 1.052 89 R CA -1.985 54.242 56.100 0.211 0.000 0.988 89 R CB 0.141 30.497 30.300 0.094 0.000 1.025 89 R HN 0.416 nan 8.270 nan 0.000 0.469 90 P HA -0.194 nan 4.420 nan 0.000 0.218 90 P C 0.755 177.870 177.300 -0.309 0.000 1.148 90 P CA 1.303 63.959 63.100 -0.739 0.000 0.822 90 P CB 0.215 31.396 31.700 -0.864 0.000 0.784 91 A N -0.690 122.040 122.820 -0.149 0.000 2.172 91 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 91 A C 1.472 179.040 177.584 -0.025 0.000 1.154 91 A CA 1.428 53.426 52.037 -0.064 0.000 0.701 91 A CB -0.813 18.166 19.000 -0.034 0.000 0.789 91 A HN 0.082 nan 8.150 nan 0.000 0.465 92 D N -0.667 119.731 120.400 -0.002 0.000 2.369 92 D HA 0.306 4.946 4.640 -0.000 0.000 0.211 92 D C 1.772 178.069 176.300 -0.004 0.000 1.077 92 D CA 0.745 54.757 54.000 0.018 0.000 0.842 92 D CB 0.205 41.044 40.800 0.065 0.000 0.947 92 D HN 0.379 nan 8.370 nan 0.000 0.509 93 A N 0.995 123.795 122.820 -0.033 0.000 1.972 93 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 93 A C 2.266 179.656 177.584 -0.323 0.000 1.169 93 A CA 1.721 53.704 52.037 -0.089 0.000 0.635 93 A CB -0.286 18.665 19.000 -0.081 0.000 0.810 93 A HN 0.232 nan 8.150 nan 0.000 0.446 94 A N -0.550 122.090 122.820 -0.300 0.000 1.930 94 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 94 A C 2.147 179.618 177.584 -0.189 0.000 1.175 94 A CA 1.331 53.197 52.037 -0.286 0.000 0.627 94 A CB -0.438 18.587 19.000 0.041 0.000 0.815 94 A HN 0.501 nan 8.150 nan 0.000 0.443 95 L N -0.806 120.341 121.223 -0.126 0.000 2.072 95 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 95 L C 2.860 179.641 176.870 -0.149 0.000 1.079 95 L CA 1.451 56.223 54.840 -0.113 0.000 0.752 95 L CB -0.597 41.431 42.059 -0.051 0.000 0.906 95 L HN 0.429 nan 8.230 nan 0.000 0.436 96 A N -0.047 122.697 122.820 -0.128 0.000 1.908 96 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 96 A C 2.435 179.913 177.584 -0.177 0.000 1.181 96 A CA 1.769 53.736 52.037 -0.117 0.000 0.627 96 A CB -0.720 18.238 19.000 -0.071 0.000 0.818 96 A HN 0.551 nan 8.150 nan 0.000 0.445 97 A N -0.894 121.775 122.820 -0.251 0.000 1.858 97 A HA -0.236 4.083 4.320 -0.000 0.000 0.216 97 A C 2.225 179.533 177.584 -0.460 0.000 1.190 97 A CA 1.800 53.683 52.037 -0.257 0.000 0.617 97 A CB -0.681 18.178 19.000 -0.235 0.000 0.827 97 A HN 0.637 nan 8.150 nan 0.000 0.443 98 Q N -1.150 118.206 119.800 -0.740 0.000 2.181 98 Q HA -0.196 4.144 4.340 -0.000 0.000 0.205 98 Q C 1.271 176.953 176.000 -0.529 0.000 0.980 98 Q CA 1.463 56.576 55.803 -1.150 0.000 0.862 98 Q CB -0.048 28.281 28.738 -0.682 0.000 0.905 98 Q HN 0.629 nan 8.270 nan 0.000 0.429 99 Q N -0.112 119.514 119.800 -0.289 0.000 2.280 99 Q HA 0.119 4.458 4.340 -0.000 0.000 0.201 99 Q C -0.391 175.557 176.000 -0.087 0.000 0.890 99 Q CA -0.018 55.700 55.803 -0.142 0.000 0.947 99 Q CB 0.625 29.302 28.738 -0.102 0.000 1.081 99 Q HN 0.349 nan 8.270 nan 0.000 0.502 100 R N 0.376 120.823 120.500 -0.088 0.000 3.422 100 R HA -0.165 4.175 4.340 -0.000 0.000 0.267 100 R C -0.619 175.672 176.300 -0.015 0.000 1.074 100 R CA 0.376 56.473 56.100 -0.005 0.000 0.718 100 R CB -2.291 28.030 30.300 0.035 0.000 1.157 100 R HN 0.211 nan 8.270 nan 0.000 0.440 101 I N 0.735 121.277 120.570 -0.046 0.000 2.354 101 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 101 I C 0.897 176.983 176.117 -0.050 0.000 0.989 101 I CA -0.539 60.732 61.300 -0.049 0.000 1.188 101 I CB 1.709 39.675 38.000 -0.055 0.000 1.342 101 I HN 0.196 nan 8.210 nan 0.000 0.457 102 A N 7.715 130.508 122.820 -0.045 0.000 2.354 102 A HA 0.753 5.073 4.320 -0.000 0.000 0.269 102 A C -0.480 177.081 177.584 -0.037 0.000 1.109 102 A CA -0.277 51.741 52.037 -0.033 0.000 0.800 102 A CB 0.428 19.425 19.000 -0.005 0.000 1.045 102 A HN 0.694 nan 8.150 nan 0.000 0.489 103 L N 1.079 122.301 121.223 -0.002 0.000 2.342 103 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 103 L C 0.249 177.227 176.870 0.180 0.000 1.008 103 L CA -0.646 54.240 54.840 0.076 0.000 0.818 103 L CB 2.142 44.271 42.059 0.116 0.000 1.296 103 L HN 0.641 nan 8.230 nan 0.000 0.427 104 T N 1.590 116.216 114.554 0.119 0.000 2.856 104 T HA 0.418 4.768 4.350 -0.000 0.000 0.292 104 T C -0.571 174.119 174.700 -0.017 0.000 0.980 104 T CA -0.200 62.020 62.100 0.200 0.000 1.091 104 T CB 1.780 70.808 68.868 0.266 0.000 0.936 104 T HN 0.300 nan 8.240 nan 0.000 0.503 105 V N 5.067 124.967 119.914 -0.022 0.000 2.735 105 V HA 0.730 4.850 4.120 -0.000 0.000 0.310 105 V C -0.994 175.046 176.094 -0.090 0.000 1.061 105 V CA -0.732 61.336 62.300 -0.387 0.000 0.913 105 V CB 1.521 33.025 31.823 -0.531 0.000 1.005 105 V HN 0.941 nan 8.190 nan 0.000 0.428 106 F N 3.217 123.018 119.950 -0.248 0.000 3.031 106 F HA 0.597 5.124 4.527 -0.000 0.000 0.365 106 F C 0.245 175.996 175.800 -0.082 0.000 1.128 106 F CA -0.721 57.194 58.000 -0.142 0.000 1.068 106 F CB 0.145 39.062 39.000 -0.140 0.000 1.280 106 F HN 0.283 nan 8.300 nan 0.000 0.529 107 R N 0.855 121.118 120.500 -0.394 0.000 2.628 107 R HA 0.424 4.764 4.340 -0.000 0.000 0.288 107 R C 0.940 177.186 176.300 -0.091 0.000 0.980 107 R CA 0.076 56.074 56.100 -0.171 0.000 0.891 107 R CB 2.023 32.214 30.300 -0.182 0.000 1.188 107 R HN 0.173 nan 8.270 nan 0.000 0.450 108 S N 0.690 116.375 115.700 -0.025 0.000 2.402 108 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 108 S C 1.216 175.830 174.600 0.024 0.000 1.021 108 S CA 1.569 59.769 58.200 -0.000 0.000 0.974 108 S CB -0.159 63.045 63.200 0.006 0.000 0.800 108 S HN 0.749 nan 8.310 nan 0.000 0.484 109 D N -0.080 120.335 120.400 0.024 0.000 2.264 109 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 109 D C 1.415 177.734 176.300 0.030 0.000 0.966 109 D CA 0.476 54.490 54.000 0.023 0.000 0.864 109 D CB -0.937 39.873 40.800 0.017 0.000 0.933 109 D HN 0.649 nan 8.370 nan 0.000 0.499 110 W N 1.153 122.360 121.300 -0.155 0.000 2.354 110 W HA -0.008 4.652 4.660 -0.000 0.000 0.315 110 W C 2.032 178.461 176.519 -0.150 0.000 1.206 110 W CA 1.315 58.549 57.345 -0.185 0.000 1.290 110 W CB -0.310 28.956 29.460 -0.324 0.000 1.152 110 W HN -0.078 nan 8.180 nan 0.000 0.489 111 L N 0.278 121.603 121.223 0.169 0.000 2.017 111 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 111 L C 2.435 179.350 176.870 0.076 0.000 1.073 111 L CA 1.889 56.778 54.840 0.082 0.000 0.745 111 L CB -0.973 41.118 42.059 0.053 0.000 0.894 111 L HN 0.030 nan 8.230 nan 0.000 0.432 112 E N -0.315 119.915 120.200 0.050 0.000 2.130 112 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 112 E C 2.120 178.723 176.600 0.005 0.000 0.998 112 E CA 1.469 57.896 56.400 0.045 0.000 0.806 112 E CB 0.011 29.726 29.700 0.024 0.000 0.738 112 E HN 0.454 nan 8.360 nan 0.000 0.459 113 E N -0.330 119.822 120.200 -0.081 0.000 2.076 113 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 113 E C 1.995 178.499 176.600 -0.160 0.000 0.979 113 E CA 0.642 56.960 56.400 -0.137 0.000 0.807 113 E CB 0.024 29.592 29.700 -0.220 0.000 0.761 113 E HN 0.217 nan 8.360 nan 0.000 0.454 114 A N 0.436 123.095 122.820 -0.269 0.000 1.930 114 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 114 A C 2.292 179.987 177.584 0.185 0.000 1.175 114 A CA 1.521 53.445 52.037 -0.189 0.000 0.627 114 A CB -0.399 18.334 19.000 -0.445 0.000 0.815 114 A HN 0.149 nan 8.150 nan 0.000 0.443 115 S N -0.160 115.693 115.700 0.254 0.000 2.370 115 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 115 S C 2.255 176.962 174.600 0.177 0.000 1.033 115 S CA 1.233 59.577 58.200 0.240 0.000 1.011 115 S CB -0.401 62.947 63.200 0.246 0.000 0.852 115 S HN 0.797 nan 8.310 nan 0.000 0.457 116 A N 0.571 123.451 122.820 0.101 0.000 1.969 116 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 116 A C 2.052 179.676 177.584 0.066 0.000 1.169 116 A CA 0.945 53.018 52.037 0.060 0.000 0.635 116 A CB -0.407 18.608 19.000 0.025 0.000 0.810 116 A HN 0.453 nan 8.150 nan 0.000 0.445 117 L N -2.636 118.637 121.223 0.082 0.000 2.249 117 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 117 L C 0.546 177.530 176.870 0.189 0.000 1.090 117 L CA 0.388 55.285 54.840 0.094 0.000 0.802 117 L CB 0.108 42.194 42.059 0.046 0.000 0.947 117 L HN 0.486 nan 8.230 nan 0.000 0.453 118 Y N -0.900 119.451 120.300 0.085 0.000 2.352 118 Y HA 0.224 4.774 4.550 -0.000 0.000 0.339 118 Y C 0.914 176.911 175.900 0.161 0.000 0.992 118 Y CA -1.001 57.169 58.100 0.116 0.000 1.100 118 Y CB 1.506 40.069 38.460 0.171 0.000 1.192 118 Y HN -0.023 nan 8.280 nan 0.000 0.458 119 S N 1.976 117.452 115.700 -0.374 0.000 2.549 119 S HA 0.709 5.178 4.470 -0.000 0.000 0.225 119 S C 0.634 174.919 174.600 -0.525 0.000 1.039 119 S CA 0.170 58.202 58.200 -0.280 0.000 0.942 119 S CB 0.656 63.757 63.200 -0.164 0.000 0.881 119 S HN 1.218 nan 8.310 nan 0.000 0.503 120 G N 1.891 109.996 108.800 -1.157 0.000 2.352 120 G HA2 0.320 4.280 3.960 -0.000 0.000 0.283 120 G HA3 0.320 4.280 3.960 -0.000 0.000 0.283 120 G C -2.835 171.678 174.900 -0.645 0.000 1.308 120 G CA -0.132 44.194 45.100 -1.289 0.000 0.892 120 G HN -0.012 nan 8.290 nan 0.000 0.504 121 P HA 0.311 nan 4.420 nan 0.000 0.259 121 P C 0.036 177.191 177.300 -0.242 0.000 1.233 121 P CA 0.062 62.901 63.100 -0.436 0.000 0.827 121 P CB 0.276 31.812 31.700 -0.273 0.000 1.154 122 F N 3.458 123.412 119.950 0.006 0.000 2.418 122 F HA 0.346 4.873 4.527 -0.000 0.000 0.341 122 F C -1.567 174.379 175.800 0.243 0.000 1.120 122 F CA -2.425 55.663 58.000 0.145 0.000 1.232 122 F CB -0.214 38.875 39.000 0.148 0.000 1.175 122 F HN -0.117 nan 8.300 nan 0.000 0.569 123 P HA 0.389 nan 4.420 nan 0.000 0.284 123 P C -0.865 176.448 177.300 0.022 0.000 1.258 123 P CA -0.219 63.025 63.100 0.241 0.000 0.824 123 P CB 1.647 33.383 31.700 0.060 0.000 1.038 124 I N 2.055 122.575 120.570 -0.083 0.000 2.389 124 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 124 I C 0.124 175.820 176.117 -0.701 0.000 0.999 124 I CA -0.795 60.262 61.300 -0.405 0.000 1.129 124 I CB 0.919 38.594 38.000 -0.543 0.000 1.288 124 I HN 0.324 nan 8.210 nan 0.000 0.444 125 H N 5.751 124.607 119.070 -0.357 0.000 2.604 125 H HA 0.432 4.988 4.556 -0.000 0.000 0.306 125 H C -0.989 174.146 175.328 -0.322 0.000 1.075 125 H CA 0.007 55.916 56.048 -0.231 0.000 1.357 125 H CB 0.688 30.429 29.762 -0.035 0.000 1.426 125 H HN 0.312 nan 8.280 nan 0.000 0.470 126 F N 1.686 121.736 119.950 0.167 0.000 2.458 126 F HA 0.300 4.827 4.527 -0.000 0.000 0.330 126 F C 0.531 176.424 175.800 0.155 0.000 1.082 126 F CA -0.552 57.520 58.000 0.119 0.000 0.995 126 F CB 1.183 40.171 39.000 -0.019 0.000 1.170 126 F HN 0.523 nan 8.300 nan 0.000 0.478 127 H N 3.450 122.703 119.070 0.306 0.000 2.646 127 H HA 0.314 4.870 4.556 -0.000 0.000 0.328 127 H C -0.638 174.872 175.328 0.303 0.000 0.998 127 H CA -0.856 55.373 56.048 0.302 0.000 1.225 127 H CB 2.353 32.289 29.762 0.290 0.000 1.457 127 H HN 0.456 nan 8.280 nan 0.000 0.505 131 D N 1.771 122.115 120.400 -0.093 0.000 2.339 131 D HA 0.302 4.942 4.640 -0.000 0.000 0.241 131 D C 0.497 176.765 176.300 -0.054 0.000 1.183 131 D CA 0.276 54.225 54.000 -0.085 0.000 0.859 131 D CB 1.100 41.877 40.800 -0.039 0.000 1.067 131 D HN 0.688 nan 8.370 nan 0.000 0.484 132 T N 0.469 114.968 114.554 -0.091 0.000 3.176 132 T HA 0.450 4.800 4.350 -0.000 0.000 0.263 132 T C 1.086 175.757 174.700 -0.050 0.000 1.021 132 T CA -0.012 62.020 62.100 -0.113 0.000 0.905 132 T CB 0.313 69.071 68.868 -0.183 0.000 1.057 132 T HN 0.486 nan 8.240 nan 0.000 0.558 133 G N 0.763 109.610 108.800 0.078 0.000 2.174 133 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.140 133 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.140 133 G C 0.534 175.619 174.900 0.308 0.000 1.031 133 G CA 0.147 45.401 45.100 0.257 0.000 0.728 133 G HN 0.264 nan 8.290 nan 0.000 0.496 134 M N 0.537 120.237 119.600 0.166 0.000 2.534 134 M HA 0.277 4.757 4.480 -0.000 0.000 0.263 134 M C 2.031 178.386 176.300 0.093 0.000 1.152 134 M CA 2.077 57.469 55.300 0.153 0.000 1.145 134 M CB -0.489 32.176 32.600 0.108 0.000 1.333 134 M HN 1.320 nan 8.290 nan 0.000 0.477 135 G N 1.210 110.046 108.800 0.059 0.000 2.155 135 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 135 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 135 G C 0.954 175.843 174.900 -0.019 0.000 0.983 135 G CA 1.160 46.276 45.100 0.027 0.000 0.676 135 G HN 0.468 nan 8.290 nan 0.000 0.528 136 R N -0.896 119.574 120.500 -0.050 0.000 1.950 136 R HA 0.641 4.981 4.340 -0.000 0.000 0.197 136 R C 1.019 177.203 176.300 -0.194 0.000 1.471 136 R CA 0.477 56.516 56.100 -0.103 0.000 1.156 136 R CB -0.004 30.236 30.300 -0.100 0.000 0.905 136 R HN 0.334 nan 8.270 nan 0.000 0.489 137 L N -0.779 120.267 121.223 -0.295 0.000 2.286 137 L HA 0.614 4.954 4.340 -0.000 0.000 0.265 137 L C -0.365 176.263 176.870 -0.404 0.000 1.012 137 L CA -0.547 53.969 54.840 -0.540 0.000 0.818 137 L CB 2.147 43.707 42.059 -0.832 0.000 1.337 137 L HN 0.756 nan 8.230 nan 0.000 0.438 138 G N 0.049 108.619 108.800 -0.384 0.000 2.375 138 G HA2 0.067 4.027 3.960 -0.000 0.000 0.663 138 G HA3 0.067 4.027 3.960 -0.000 0.000 0.663 138 G C -1.918 173.005 174.900 0.038 0.000 1.391 138 G CA -0.747 44.276 45.100 -0.130 0.000 0.949 138 G HN 0.422 nan 8.290 nan 0.000 0.646 139 V N 0.894 120.852 119.914 0.074 0.000 2.644 139 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 139 V C 0.957 177.127 176.094 0.126 0.000 1.053 139 V CA 0.328 62.699 62.300 0.118 0.000 0.987 139 V CB 1.563 33.464 31.823 0.129 0.000 1.006 139 V HN 0.862 nan 8.190 nan 0.000 0.472 140 K N 1.998 122.488 120.400 0.149 0.000 2.474 140 K HA 0.209 4.529 4.320 -0.000 0.000 0.202 140 K C -0.262 176.501 176.600 0.272 0.000 1.248 140 K CA -0.137 56.259 56.287 0.182 0.000 0.946 140 K CB 0.386 32.958 32.500 0.119 0.000 1.102 140 K HN 0.847 nan 8.250 nan 0.000 0.541 141 D N 0.478 120.972 120.400 0.157 0.000 2.326 141 D HA 0.008 4.648 4.640 -0.000 0.000 0.251 141 D C 0.613 176.688 176.300 -0.374 0.000 1.023 141 D CA -0.567 53.416 54.000 -0.027 0.000 0.966 141 D CB 1.500 42.259 40.800 -0.069 0.000 1.156 141 D HN -0.004 nan 8.370 nan 0.000 0.494 142 E N -0.354 119.242 120.200 -1.006 0.000 2.047 142 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 142 E C 0.988 177.222 176.600 -0.610 0.000 0.987 142 E CA 0.870 56.361 56.400 -1.515 0.000 0.799 142 E CB 0.161 28.900 29.700 -1.603 0.000 0.752 142 E HN 0.411 nan 8.360 nan 0.000 0.449 143 E N 0.451 120.427 120.200 -0.374 0.000 2.482 143 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 143 E C 1.587 178.120 176.600 -0.112 0.000 1.047 143 E CA 0.341 56.620 56.400 -0.202 0.000 0.869 143 E CB 0.167 29.776 29.700 -0.151 0.000 0.836 143 E HN 0.326 nan 8.360 nan 0.000 0.520 144 E N 0.138 120.282 120.200 -0.092 0.000 2.122 144 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 144 E C 1.752 178.355 176.600 0.006 0.000 0.977 144 E CA 0.697 57.084 56.400 -0.023 0.000 0.820 144 E CB 0.135 29.840 29.700 0.009 0.000 0.770 144 E HN 0.149 nan 8.360 nan 0.000 0.462 145 T N 1.522 116.094 114.554 0.030 0.000 2.674 145 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 145 T C 1.859 176.593 174.700 0.057 0.000 1.039 145 T CA 1.287 63.449 62.100 0.103 0.000 1.150 145 T CB -0.069 68.971 68.868 0.287 0.000 0.864 145 T HN 0.120 nan 8.240 nan 0.000 0.427 146 K N 0.527 120.933 120.400 0.009 0.000 2.103 146 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 146 K C 2.594 179.200 176.600 0.010 0.000 1.048 146 K CA 0.722 57.012 56.287 0.005 0.000 0.930 146 K CB -0.096 32.380 32.500 -0.039 0.000 0.716 146 K HN 0.031 nan 8.250 nan 0.000 0.444 147 R N 1.198 121.697 120.500 -0.001 0.000 2.092 147 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 147 R C 2.088 178.402 176.300 0.023 0.000 1.119 147 R CA 1.056 57.161 56.100 0.008 0.000 0.970 147 R CB -0.300 29.999 30.300 -0.001 0.000 0.864 147 R HN 0.238 nan 8.270 nan 0.000 0.440 148 I N -0.111 120.470 120.570 0.019 0.000 2.193 148 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 148 I C 2.348 178.485 176.117 0.033 0.000 1.084 148 I CA 0.830 62.136 61.300 0.009 0.000 1.365 148 I CB -0.282 37.712 38.000 -0.009 0.000 1.064 148 I HN -0.107 nan 8.210 nan 0.000 0.410 149 V N 1.213 121.154 119.914 0.046 0.000 2.282 149 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 149 V C 2.721 178.861 176.094 0.077 0.000 1.057 149 V CA 2.196 64.535 62.300 0.064 0.000 1.032 149 V CB -1.054 30.805 31.823 0.061 0.000 0.645 149 V HN 0.521 nan 8.190 nan 0.000 0.447 150 A N -0.726 122.131 122.820 0.062 0.000 1.902 150 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 150 A C 2.218 179.858 177.584 0.093 0.000 1.181 150 A CA 1.860 53.935 52.037 0.064 0.000 0.623 150 A CB -0.550 18.475 19.000 0.042 0.000 0.818 150 A HN 0.501 nan 8.150 nan 0.000 0.443 151 L N -0.718 120.568 121.223 0.105 0.000 2.201 151 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 151 L C 2.353 179.388 176.870 0.274 0.000 1.105 151 L CA 0.840 55.776 54.840 0.159 0.000 0.775 151 L CB -0.215 41.927 42.059 0.139 0.000 0.913 151 L HN 0.418 nan 8.230 nan 0.000 0.440 152 I N -1.064 119.654 120.570 0.246 0.000 2.339 152 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 152 I C 2.393 178.693 176.117 0.305 0.000 1.096 152 I CA 0.657 62.172 61.300 0.359 0.000 1.408 152 I CB -0.016 38.127 38.000 0.238 0.000 1.092 152 I HN 0.142 nan 8.210 nan 0.000 0.423 153 E N 1.035 121.349 120.200 0.190 0.000 2.097 153 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 153 E C 2.197 178.866 176.600 0.116 0.000 1.000 153 E CA 1.338 57.820 56.400 0.136 0.000 0.804 153 E CB -0.198 29.557 29.700 0.092 0.000 0.740 153 E HN 0.184 nan 8.360 nan 0.000 0.454 154 R N -0.461 120.108 120.500 0.115 0.000 2.193 154 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 154 R C 0.423 176.746 176.300 0.038 0.000 1.110 154 R CA 0.707 56.848 56.100 0.068 0.000 0.988 154 R CB -0.062 30.280 30.300 0.069 0.000 0.871 154 R HN 0.185 nan 8.270 nan 0.000 0.458 155 H N 1.106 120.166 119.070 -0.016 0.000 2.517 155 H HA 0.147 4.703 4.556 -0.000 0.000 0.317 155 H C -1.709 173.547 175.328 -0.120 0.000 1.080 155 H CA -2.258 53.690 56.048 -0.167 0.000 1.301 155 H CB 2.085 31.533 29.762 -0.525 0.000 1.425 155 H HN 0.026 nan 8.280 nan 0.000 0.471 156 P HA -0.132 nan 4.420 nan 0.000 0.218 156 P C 0.293 177.455 177.300 -0.230 0.000 1.148 156 P CA 1.411 64.362 63.100 -0.249 0.000 0.822 156 P CB 0.418 31.859 31.700 -0.431 0.000 0.784 157 H N -2.838 116.421 119.070 0.315 0.000 2.586 157 H HA 0.226 4.782 4.556 -0.000 0.000 0.273 157 H C 0.155 175.777 175.328 0.491 0.000 0.997 157 H CA -0.359 55.896 56.048 0.345 0.000 1.177 157 H CB -0.163 29.817 29.762 0.362 0.000 1.471 157 H HN 0.014 nan 8.280 nan 0.000 0.538 158 F N 1.589 121.758 119.950 0.364 0.000 2.411 158 F HA 0.367 4.894 4.527 -0.000 0.000 0.350 158 F C 0.170 176.112 175.800 0.237 0.000 1.114 158 F CA -1.474 56.720 58.000 0.323 0.000 1.135 158 F CB 0.853 40.074 39.000 0.368 0.000 1.120 158 F HN -0.261 nan 8.300 nan 0.000 0.495 159 V N 5.164 125.280 119.914 0.337 0.000 2.588 159 V HA 0.321 4.440 4.120 -0.000 0.000 0.304 159 V C -0.713 175.545 176.094 0.274 0.000 1.042 159 V CA -0.906 61.536 62.300 0.237 0.000 0.877 159 V CB 2.339 34.239 31.823 0.129 0.000 0.996 159 V HN 0.459 nan 8.190 nan 0.000 0.425 160 L N 3.644 125.005 121.223 0.231 0.000 2.302 160 L HA 0.415 4.755 4.340 -0.000 0.000 0.285 160 L C 1.156 178.082 176.870 0.093 0.000 1.090 160 L CA 0.662 55.610 54.840 0.179 0.000 0.866 160 L CB 0.539 42.678 42.059 0.134 0.000 1.244 160 L HN 0.858 nan 8.230 nan 0.000 0.435 161 E N 2.819 123.041 120.200 0.038 0.000 2.170 161 E HA 0.202 4.552 4.350 -0.000 0.000 0.191 161 E C 0.550 176.985 176.600 -0.276 0.000 0.981 161 E CA 0.656 57.008 56.400 -0.080 0.000 0.830 161 E CB 0.352 30.025 29.700 -0.046 0.000 0.775 161 E HN 0.787 nan 8.360 nan 0.000 0.470 162 G N 0.161 108.663 108.800 -0.496 0.000 2.663 162 G HA2 0.516 4.476 3.960 -0.000 0.000 0.299 162 G HA3 0.516 4.476 3.960 -0.000 0.000 0.299 162 G C -1.697 173.166 174.900 -0.062 0.000 1.372 162 G CA -0.519 44.383 45.100 -0.330 0.000 0.781 162 G HN 0.229 nan 8.290 nan 0.000 0.491 163 L N -1.386 119.930 121.223 0.155 0.000 2.556 163 L HA 0.927 5.267 4.340 -0.000 0.000 0.257 163 L C -1.437 175.576 176.870 0.237 0.000 0.955 163 L CA -1.154 53.816 54.840 0.216 0.000 0.850 163 L CB 2.258 44.373 42.059 0.093 0.000 1.398 163 L HN 1.190 nan 8.230 nan 0.000 0.412 164 Y N -0.539 119.669 120.300 -0.153 0.000 2.725 164 Y HA 0.908 5.458 4.550 -0.000 0.000 0.333 164 Y C -1.030 174.633 175.900 -0.396 0.000 1.242 164 Y CA -0.699 57.145 58.100 -0.426 0.000 1.059 164 Y CB 1.329 39.135 38.460 -1.091 0.000 1.306 164 Y HN 0.829 nan 8.280 nan 0.000 0.454 165 T N -0.428 113.723 114.554 -0.671 0.000 2.812 165 T HA 0.517 4.867 4.350 -0.000 0.000 0.294 165 T C -2.387 171.988 174.700 -0.542 0.000 1.159 165 T CA -0.484 61.176 62.100 -0.733 0.000 1.008 165 T CB 1.294 69.574 68.868 -0.980 0.000 1.289 165 T HN 0.997 nan 8.240 nan 0.000 0.514 166 H N 0.440 119.168 119.070 -0.570 0.000 2.759 166 H HA 0.608 5.164 4.556 -0.000 0.000 0.354 166 H C -1.500 173.644 175.328 -0.307 0.000 1.074 166 H CA -0.690 55.127 56.048 -0.385 0.000 1.226 166 H CB 0.532 30.204 29.762 -0.149 0.000 1.648 166 H HN 0.364 nan 8.280 nan 0.000 0.529 167 F N 3.345 123.108 119.950 -0.311 0.000 2.410 167 F HA 0.369 4.896 4.527 -0.000 0.000 0.348 167 F C 1.381 177.097 175.800 -0.141 0.000 1.106 167 F CA 0.016 57.952 58.000 -0.107 0.000 1.163 167 F CB 1.259 40.340 39.000 0.134 0.000 1.129 167 F HN 0.781 nan 8.300 nan 0.000 0.516 168 A N 1.784 124.766 122.820 0.269 0.000 2.016 168 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 168 A C 1.485 179.189 177.584 0.200 0.000 1.162 168 A CA 1.516 53.687 52.037 0.223 0.000 0.662 168 A CB -0.669 18.515 19.000 0.306 0.000 0.812 168 A HN 0.748 nan 8.150 nan 0.000 0.450 169 T N -4.692 110.026 114.554 0.272 0.000 3.380 169 T HA 0.569 4.918 4.350 -0.000 0.000 0.289 169 T C 1.049 175.799 174.700 0.083 0.000 1.012 169 T CA 0.525 62.733 62.100 0.181 0.000 0.944 169 T CB 0.359 69.371 68.868 0.240 0.000 1.172 169 T HN 0.386 nan 8.240 nan 0.000 0.502 170 A N 2.426 125.268 122.820 0.036 0.000 2.070 170 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 170 A C 1.994 179.494 177.584 -0.141 0.000 1.159 170 A CA 1.421 53.342 52.037 -0.194 0.000 0.656 170 A CB -0.416 18.531 19.000 -0.089 0.000 0.800 170 A HN 0.709 nan 8.150 nan 0.000 0.453 171 D N -0.167 120.213 120.400 -0.033 0.000 2.349 171 D HA 0.014 4.654 4.640 -0.000 0.000 0.215 171 D C 0.285 176.569 176.300 -0.026 0.000 1.016 171 D CA 0.084 54.071 54.000 -0.021 0.000 0.870 171 D CB -0.356 40.467 40.800 0.039 0.000 0.917 171 D HN 0.514 nan 8.370 nan 0.000 0.524 172 E N 0.587 120.777 120.200 -0.017 0.000 2.259 172 E HA 0.146 4.496 4.350 -0.000 0.000 0.281 172 E C 1.163 177.759 176.600 -0.007 0.000 1.037 172 E CA -0.425 55.975 56.400 -0.000 0.000 0.854 172 E CB 2.222 31.939 29.700 0.029 0.000 1.051 172 E HN -0.194 nan 8.360 nan 0.000 0.409 173 V N 2.908 122.819 119.914 -0.006 0.000 2.317 173 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 173 V C 1.227 177.336 176.094 0.026 0.000 1.065 173 V CA 1.427 63.726 62.300 -0.002 0.000 1.049 173 V CB -0.557 31.265 31.823 -0.002 0.000 0.651 173 V HN 0.683 nan 8.190 nan 0.000 0.450 174 N N 1.652 120.374 118.700 0.036 0.000 2.406 174 N HA -0.030 4.710 4.740 -0.000 0.000 0.265 174 N C 0.930 176.496 175.510 0.093 0.000 1.203 174 N CA 0.868 53.953 53.050 0.059 0.000 0.945 174 N CB 1.160 39.677 38.487 0.051 0.000 1.165 174 N HN 0.547 nan 8.380 nan 0.000 0.485 175 T N -0.128 114.495 114.554 0.116 0.000 3.272 175 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 175 T C 0.556 175.370 174.700 0.190 0.000 1.082 175 T CA -0.103 62.103 62.100 0.177 0.000 0.968 175 T CB -0.041 68.946 68.868 0.199 0.000 1.015 175 T HN 0.242 nan 8.240 nan 0.000 0.563 176 D N 0.307 120.805 120.400 0.162 0.000 2.183 176 D HA -0.007 4.633 4.640 -0.000 0.000 0.203 176 D C 1.219 177.657 176.300 0.230 0.000 0.969 176 D CA 0.795 54.889 54.000 0.157 0.000 0.842 176 D CB -0.215 40.658 40.800 0.121 0.000 0.957 176 D HN 0.451 nan 8.370 nan 0.000 0.484 177 Y N -0.363 120.019 120.300 0.137 0.000 2.420 177 Y HA -0.002 4.548 4.550 -0.000 0.000 0.292 177 Y C 1.733 177.779 175.900 0.245 0.000 1.119 177 Y CA 0.383 58.593 58.100 0.184 0.000 1.229 177 Y CB -0.229 38.319 38.460 0.147 0.000 1.026 177 Y HN -0.071 nan 8.280 nan 0.000 0.554 178 F N 0.268 120.248 119.950 0.050 0.000 2.102 178 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 178 F C 2.363 178.046 175.800 -0.196 0.000 1.105 178 F CA 2.068 59.973 58.000 -0.160 0.000 1.239 178 F CB -0.808 38.057 39.000 -0.224 0.000 0.991 178 F HN -0.097 nan 8.300 nan 0.000 0.474 179 S N -0.842 114.749 115.700 -0.182 0.000 2.423 179 S HA -0.213 4.257 4.470 -0.000 0.000 0.231 179 S C 1.738 176.269 174.600 -0.116 0.000 1.014 179 S CA 1.091 59.148 58.200 -0.238 0.000 0.965 179 S CB -0.834 62.313 63.200 -0.088 0.000 0.785 179 S HN 0.671 nan 8.310 nan 0.000 0.495 180 Y N 2.109 122.305 120.300 -0.173 0.000 2.263 180 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 180 Y C 2.235 178.016 175.900 -0.197 0.000 1.130 180 Y CA 1.310 59.307 58.100 -0.172 0.000 1.179 180 Y CB -0.458 37.880 38.460 -0.203 0.000 0.998 180 Y HN 0.195 nan 8.280 nan 0.000 0.532 181 Q N -1.250 118.289 119.800 -0.435 0.000 2.083 181 Q HA -0.211 4.129 4.340 -0.000 0.000 0.198 181 Q C 2.014 177.949 176.000 -0.109 0.000 0.969 181 Q CA 1.661 57.259 55.803 -0.341 0.000 0.838 181 Q CB -0.494 28.253 28.738 0.015 0.000 0.900 181 Q HN 0.637 nan 8.270 nan 0.000 0.436 182 Y N 1.379 121.503 120.300 -0.293 0.000 2.165 182 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 182 Y C 2.297 178.148 175.900 -0.081 0.000 1.155 182 Y CA 1.830 59.819 58.100 -0.186 0.000 1.164 182 Y CB -0.312 37.791 38.460 -0.596 0.000 0.978 182 Y HN -0.010 nan 8.280 nan 0.000 0.513 183 T N 0.714 115.172 114.554 -0.159 0.000 2.777 183 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 183 T C 2.043 176.601 174.700 -0.236 0.000 1.040 183 T CA 1.110 63.104 62.100 -0.178 0.000 1.141 183 T CB -0.162 68.645 68.868 -0.103 0.000 0.868 183 T HN 0.195 nan 8.240 nan 0.000 0.444 184 R N 0.058 120.344 120.500 -0.357 0.000 2.081 184 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 184 R C 2.185 178.339 176.300 -0.244 0.000 1.131 184 R CA 1.081 56.952 56.100 -0.382 0.000 0.960 184 R CB -0.780 29.177 30.300 -0.573 0.000 0.856 184 R HN 0.385 nan 8.270 nan 0.000 0.436 185 F N 1.502 121.231 119.950 -0.368 0.000 2.051 185 F HA -0.147 4.380 4.527 -0.000 0.000 0.296 185 F C 2.179 177.750 175.800 -0.381 0.000 1.122 185 F CA 1.286 59.067 58.000 -0.364 0.000 1.201 185 F CB -0.721 38.099 39.000 -0.299 0.000 0.978 185 F HN -0.081 nan 8.300 nan 0.000 0.472 186 L N -0.518 120.454 121.223 -0.418 0.000 2.189 186 L HA -0.305 4.035 4.340 -0.000 0.000 0.214 186 L C 2.692 179.328 176.870 -0.390 0.000 1.097 186 L CA 1.706 56.278 54.840 -0.446 0.000 0.764 186 L CB -0.908 40.965 42.059 -0.310 0.000 0.900 186 L HN 0.346 nan 8.230 nan 0.000 0.436 187 H N -0.018 118.790 119.070 -0.438 0.000 2.372 187 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 187 H C 2.260 177.160 175.328 -0.712 0.000 1.065 187 H CA 1.336 57.130 56.048 -0.424 0.000 1.364 187 H CB 0.177 29.751 29.762 -0.313 0.000 1.406 187 H HN 0.282 nan 8.280 nan 0.000 0.521 188 M N 0.279 119.440 119.600 -0.731 0.000 2.296 188 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 188 M C 2.404 178.146 176.300 -0.930 0.000 1.064 188 M CA 0.768 55.275 55.300 -1.322 0.000 1.109 188 M CB -0.034 31.986 32.600 -0.968 0.000 1.396 188 M HN 0.147 nan 8.290 nan 0.000 0.430 189 L N 0.034 120.808 121.223 -0.748 0.000 2.265 189 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 189 L C 2.088 178.729 176.870 -0.382 0.000 1.117 189 L CA 0.719 55.200 54.840 -0.598 0.000 0.782 189 L CB -0.524 41.104 42.059 -0.718 0.000 0.914 189 L HN 0.285 nan 8.230 nan 0.000 0.441 190 E N -0.943 119.016 120.200 -0.402 0.000 2.481 190 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 190 E C 1.493 178.103 176.600 0.018 0.000 1.047 190 E CA 0.408 56.683 56.400 -0.208 0.000 0.867 190 E CB 0.051 29.604 29.700 -0.245 0.000 0.858 190 E HN 0.565 nan 8.360 nan 0.000 0.513 191 W N 0.740 121.969 121.300 -0.119 0.000 3.047 191 W HA 0.179 4.839 4.660 -0.000 0.000 0.250 191 W C 0.590 177.070 176.519 -0.064 0.000 1.314 191 W CA -0.212 57.087 57.345 -0.076 0.000 1.540 191 W CB -0.380 29.049 29.460 -0.051 0.000 1.127 191 W HN -0.098 nan 8.180 nan 0.000 0.679 192 L N 2.898 124.185 121.223 0.107 0.000 2.307 192 L HA 0.218 4.558 4.340 -0.000 0.000 0.282 192 L C -0.349 176.535 176.870 0.024 0.000 1.051 192 L CA -1.697 53.172 54.840 0.049 0.000 0.804 192 L CB 0.964 43.017 42.059 -0.011 0.000 1.197 192 L HN -0.371 nan 8.230 nan 0.000 0.431 193 P HA -0.093 nan 4.420 nan 0.000 0.215 193 P C 0.473 177.776 177.300 0.004 0.000 1.157 193 P CA 0.784 63.894 63.100 0.017 0.000 0.863 193 P CB 0.416 32.130 31.700 0.023 0.000 0.787 194 S N -0.885 114.819 115.700 0.006 0.000 2.521 194 S HA 0.364 4.833 4.470 -0.000 0.000 0.295 194 S C -0.300 174.293 174.600 -0.012 0.000 1.098 194 S CA -0.839 57.361 58.200 -0.000 0.000 0.999 194 S CB 1.135 64.342 63.200 0.013 0.000 1.034 194 S HN -0.107 nan 8.310 nan 0.000 0.483 195 R N 3.443 123.928 120.500 -0.025 0.000 2.351 195 R HA 0.245 4.585 4.340 -0.000 0.000 0.318 195 R C -2.227 174.065 176.300 -0.013 0.000 1.055 195 R CA -1.162 54.913 56.100 -0.041 0.000 0.968 195 R CB 0.120 30.394 30.300 -0.045 0.000 0.974 195 R HN 0.483 nan 8.270 nan 0.000 0.439 196 P HA 0.043 nan 4.420 nan 0.000 0.271 196 P C -1.845 175.462 177.300 0.013 0.000 1.244 196 P CA -0.976 62.126 63.100 0.003 0.000 0.793 196 P CB 0.349 32.045 31.700 -0.007 0.000 0.984 197 P HA -0.062 nan 4.420 nan 0.000 0.220 197 P C -0.169 177.155 177.300 0.039 0.000 1.148 197 P CA 1.450 64.565 63.100 0.025 0.000 0.803 197 P CB 0.331 32.038 31.700 0.012 0.000 0.782 198 L N 0.166 121.405 121.223 0.028 0.000 2.377 198 L HA 0.373 4.713 4.340 -0.000 0.000 0.270 198 L C -0.642 176.349 176.870 0.201 0.000 0.991 198 L CA -0.846 54.044 54.840 0.083 0.000 0.851 198 L CB 2.608 44.681 42.059 0.024 0.000 1.218 198 L HN -0.374 nan 8.230 nan 0.000 0.420 199 V N 2.657 122.719 119.914 0.247 0.000 2.384 199 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 199 V C -0.532 175.833 176.094 0.452 0.000 1.020 199 V CA -0.551 61.906 62.300 0.261 0.000 0.850 199 V CB 1.338 33.169 31.823 0.013 0.000 0.987 199 V HN 0.827 nan 8.190 nan 0.000 0.436 200 H N 1.559 120.783 119.070 0.257 0.000 2.821 200 H HA 0.707 5.263 4.556 -0.000 0.000 0.373 200 H C 0.362 175.809 175.328 0.199 0.000 1.165 200 H CA -0.513 55.701 56.048 0.277 0.000 1.154 200 H CB 1.790 31.657 29.762 0.175 0.000 1.765 200 H HN 0.612 nan 8.280 nan 0.000 0.549 201 C N -0.093 119.354 119.300 0.245 0.000 4.263 201 C HA 0.736 5.196 4.460 -0.000 0.000 0.563 201 C C 1.027 176.052 174.990 0.059 0.000 1.346 201 C CA 0.245 59.189 59.018 -0.122 0.000 2.528 201 C CB -0.471 27.151 27.740 -0.196 0.000 3.692 201 C HN 0.989 nan 8.230 nan 0.000 0.515 202 A N 3.625 126.671 122.820 0.378 0.000 2.409 202 A HA 0.596 4.916 4.320 -0.000 0.000 0.262 202 A C 0.285 178.092 177.584 0.373 0.000 1.113 202 A CA 0.111 52.421 52.037 0.455 0.000 0.790 202 A CB 0.195 19.464 19.000 0.449 0.000 1.046 202 A HN 0.808 nan 8.150 nan 0.000 0.496 203 N N 1.495 120.415 118.700 0.366 0.000 2.593 203 N HA 0.241 4.981 4.740 -0.000 0.000 0.304 203 N C 0.892 176.595 175.510 0.323 0.000 1.296 203 N CA -0.099 53.158 53.050 0.346 0.000 0.950 203 N CB -0.387 38.304 38.487 0.341 0.000 1.127 203 N HN 0.283 nan 8.380 nan 0.000 0.587 204 S N -0.769 115.106 115.700 0.292 0.000 2.370 204 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 204 S C 1.843 176.572 174.600 0.215 0.000 1.033 204 S CA 1.468 59.846 58.200 0.296 0.000 1.011 204 S CB -0.837 62.400 63.200 0.062 0.000 0.852 204 S HN 0.714 nan 8.310 nan 0.000 0.457 205 A N 1.599 124.506 122.820 0.144 0.000 1.845 205 A HA 0.096 4.416 4.320 -0.000 0.000 0.215 205 A C 2.362 179.943 177.584 -0.006 0.000 1.195 205 A CA 1.771 53.832 52.037 0.040 0.000 0.616 205 A CB -1.194 17.819 19.000 0.023 0.000 0.832 205 A HN 0.539 nan 8.150 nan 0.000 0.443 206 A N -0.010 122.866 122.820 0.094 0.000 2.067 206 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 206 A C 2.360 180.077 177.584 0.222 0.000 1.158 206 A CA 2.007 54.151 52.037 0.179 0.000 0.661 206 A CB -0.714 18.517 19.000 0.386 0.000 0.801 206 A HN 0.894 nan 8.150 nan 0.000 0.452 207 S N -0.588 115.227 115.700 0.192 0.000 2.446 207 S HA 0.114 4.584 4.470 -0.000 0.000 0.225 207 S C 1.581 176.208 174.600 0.045 0.000 1.016 207 S CA 0.871 59.161 58.200 0.150 0.000 0.943 207 S CB -0.360 62.941 63.200 0.167 0.000 0.786 207 S HN 0.419 nan 8.310 nan 0.000 0.508 208 L N -0.030 121.196 121.223 0.006 0.000 2.477 208 L HA 0.302 4.642 4.340 -0.000 0.000 0.220 208 L C 2.907 179.657 176.870 -0.199 0.000 1.106 208 L CA 0.203 54.996 54.840 -0.078 0.000 0.851 208 L CB -0.070 41.942 42.059 -0.079 0.000 0.994 208 L HN 0.212 nan 8.230 nan 0.000 0.462 209 R N -0.294 120.009 120.500 -0.328 0.000 2.123 209 R HA 0.124 4.464 4.340 -0.000 0.000 0.209 209 R C -0.034 175.755 176.300 -0.852 0.000 1.078 209 R CA 0.733 56.392 56.100 -0.734 0.000 1.028 209 R CB 0.409 30.000 30.300 -1.181 0.000 0.939 209 R HN 0.149 nan 8.270 nan 0.000 0.463 210 F N 1.202 121.123 119.950 -0.048 0.000 2.564 210 F HA 0.323 4.850 4.527 -0.000 0.000 0.329 210 F C -1.688 174.110 175.800 -0.004 0.000 1.458 210 F CA -2.190 55.793 58.000 -0.029 0.000 1.117 210 F CB 1.238 40.230 39.000 -0.013 0.000 1.383 210 F HN -0.099 nan 8.300 nan 0.000 0.571 211 P HA -0.178 nan 4.420 nan 0.000 0.222 211 P C 0.476 177.812 177.300 0.060 0.000 1.142 211 P CA 1.522 64.663 63.100 0.068 0.000 0.788 211 P CB 0.456 32.168 31.700 0.021 0.000 0.767 212 D N -0.875 119.557 120.400 0.054 0.000 2.305 212 D HA 0.033 4.673 4.640 -0.000 0.000 0.206 212 D C 1.199 177.477 176.300 -0.038 0.000 0.974 212 D CA 0.442 54.449 54.000 0.011 0.000 0.871 212 D CB -0.077 40.726 40.800 0.006 0.000 0.947 212 D HN 0.066 nan 8.370 nan 0.000 0.516 213 R N 0.024 120.512 120.500 -0.019 0.000 3.782 213 R HA 0.171 4.511 4.340 -0.000 0.000 0.291 213 R C 0.227 176.522 176.300 -0.008 0.000 1.539 213 R CA 0.180 56.212 56.100 -0.114 0.000 1.345 213 R CB 0.142 30.300 30.300 -0.237 0.000 1.408 213 R HN 0.072 nan 8.270 nan 0.000 0.654 214 T N -3.337 111.216 114.554 -0.002 0.000 3.200 214 T HA 0.224 4.574 4.350 -0.000 0.000 0.284 214 T C 0.560 175.426 174.700 0.278 0.000 1.009 214 T CA -0.486 61.740 62.100 0.211 0.000 0.907 214 T CB -0.231 68.761 68.868 0.207 0.000 1.120 214 T HN 0.121 nan 8.240 nan 0.000 0.534 215 F N 3.065 123.167 119.950 0.253 0.000 2.697 215 F HA -0.352 4.175 4.527 -0.000 0.000 0.250 215 F C 1.485 177.390 175.800 0.174 0.000 1.066 215 F CA 1.922 60.050 58.000 0.212 0.000 1.366 215 F CB -1.045 38.107 39.000 0.255 0.000 2.184 215 F HN 0.492 nan 8.300 nan 0.000 0.407 216 N N 0.935 119.869 118.700 0.390 0.000 2.234 216 N HA 0.318 5.058 4.740 -0.000 0.000 0.227 216 N C -0.320 175.338 175.510 0.248 0.000 1.151 216 N CA 0.319 53.524 53.050 0.258 0.000 0.865 216 N CB 1.391 40.011 38.487 0.222 0.000 1.066 216 N HN 0.634 nan 8.380 nan 0.000 0.515 217 M N 1.002 120.759 119.600 0.262 0.000 2.325 217 M HA 0.277 4.757 4.480 -0.000 0.000 0.285 217 M C -2.352 174.078 176.300 0.217 0.000 1.119 217 M CA -0.529 54.884 55.300 0.189 0.000 0.959 217 M CB 2.534 35.164 32.600 0.050 0.000 1.737 217 M HN -0.250 nan 8.290 nan 0.000 0.486 218 V N 4.750 124.759 119.914 0.158 0.000 2.435 218 V HA 0.585 4.705 4.120 -0.000 0.000 0.290 218 V C -0.394 175.802 176.094 0.170 0.000 1.030 218 V CA -0.616 61.791 62.300 0.179 0.000 0.881 218 V CB 2.027 33.913 31.823 0.105 0.000 0.983 218 V HN 0.802 nan 8.190 nan 0.000 0.445 219 R N 4.110 124.751 120.500 0.234 0.000 2.198 219 R HA 0.386 4.725 4.340 -0.000 0.000 0.339 219 R C -1.256 175.231 176.300 0.312 0.000 1.020 219 R CA -0.379 55.852 56.100 0.219 0.000 0.864 219 R CB 1.029 31.466 30.300 0.228 0.000 1.105 219 R HN 0.518 nan 8.270 nan 0.000 0.463 220 F N 2.559 122.537 119.950 0.046 0.000 2.361 220 F HA 0.445 4.972 4.527 -0.000 0.000 0.364 220 F C 0.449 176.225 175.800 -0.040 0.000 1.117 220 F CA -0.618 57.388 58.000 0.010 0.000 1.071 220 F CB 1.209 40.190 39.000 -0.032 0.000 1.188 220 F HN 0.585 nan 8.300 nan 0.000 0.464 221 G N 4.751 113.397 108.800 -0.257 0.000 2.694 221 G HA2 0.018 3.978 3.960 -0.000 0.000 0.212 221 G HA3 0.018 3.978 3.960 -0.000 0.000 0.212 221 G C 1.055 175.649 174.900 -0.510 0.000 2.030 221 G CA 0.197 45.111 45.100 -0.309 0.000 0.731 221 G HN 0.551 nan 8.290 nan 0.000 0.795 222 I N 1.992 122.439 120.570 -0.204 0.000 2.181 222 I HA -0.234 3.936 4.170 -0.000 0.000 0.247 222 I C 2.864 178.798 176.117 -0.306 0.000 1.081 222 I CA 2.126 63.313 61.300 -0.188 0.000 1.340 222 I CB -0.236 37.545 38.000 -0.365 0.000 1.036 222 I HN 0.258 nan 8.210 nan 0.000 0.417 223 A N -0.359 122.171 122.820 -0.485 0.000 2.067 223 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 223 A C 2.404 179.644 177.584 -0.574 0.000 1.158 223 A CA 1.716 53.481 52.037 -0.453 0.000 0.661 223 A CB -0.816 18.002 19.000 -0.304 0.000 0.801 223 A HN 0.649 nan 8.150 nan 0.000 0.452 224 M N -1.473 117.495 119.600 -1.053 0.000 2.159 224 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 224 M C 1.243 177.156 176.300 -0.646 0.000 1.063 224 M CA 1.726 56.531 55.300 -0.825 0.000 1.110 224 M CB -0.231 31.739 32.600 -1.051 0.000 1.374 224 M HN 0.438 nan 8.290 nan 0.000 0.411 225 Y N 0.481 120.534 120.300 -0.412 0.000 2.578 225 Y HA 0.265 4.815 4.550 -0.000 0.000 0.297 225 Y C 1.628 177.434 175.900 -0.156 0.000 1.176 225 Y CA 0.632 58.510 58.100 -0.371 0.000 1.315 225 Y CB -0.618 37.519 38.460 -0.538 0.000 1.031 225 Y HN 0.544 nan 8.280 nan 0.000 0.524 226 G N 0.271 109.041 108.800 -0.050 0.000 2.136 226 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 226 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 226 G C -0.264 174.640 174.900 0.007 0.000 0.989 226 G CA -0.036 45.072 45.100 0.013 0.000 0.682 226 G HN 0.280 nan 8.290 nan 0.000 0.522 227 L N 0.356 121.557 121.223 -0.036 0.000 2.329 227 L HA 0.797 5.137 4.340 -0.000 0.000 0.279 227 L C 0.851 177.663 176.870 -0.096 0.000 1.014 227 L CA -0.706 54.100 54.840 -0.056 0.000 0.814 227 L CB 1.898 43.906 42.059 -0.085 0.000 1.257 227 L HN 0.263 nan 8.230 nan 0.000 0.424 228 A N 3.700 126.481 122.820 -0.064 0.000 2.388 228 A HA 0.423 4.743 4.320 -0.000 0.000 0.257 228 A C -1.789 175.773 177.584 -0.037 0.000 1.095 228 A CA -1.114 50.891 52.037 -0.054 0.000 0.791 228 A CB 0.215 19.195 19.000 -0.033 0.000 1.029 228 A HN 0.620 nan 8.150 nan 0.000 0.489 229 P HA -0.064 nan 4.420 nan 0.000 0.219 229 P C 0.222 177.619 177.300 0.162 0.000 1.146 229 P CA 1.910 65.082 63.100 0.119 0.000 0.808 229 P CB 0.156 31.919 31.700 0.104 0.000 0.779 230 S N -5.651 110.093 115.700 0.073 0.000 2.578 230 S HA 0.372 4.842 4.470 -0.000 0.000 0.272 230 S C -2.741 171.873 174.600 0.024 0.000 1.145 230 S CA -1.199 57.038 58.200 0.061 0.000 0.835 230 S CB 1.253 64.481 63.200 0.047 0.000 1.104 230 S HN -0.317 nan 8.310 nan 0.000 0.458 231 P HA 0.136 nan 4.420 nan 0.000 0.221 231 P C 1.601 178.899 177.300 -0.003 0.000 1.150 231 P CA 1.507 64.612 63.100 0.009 0.000 0.800 231 P CB -0.283 31.425 31.700 0.013 0.000 0.787 232 G N -0.562 108.236 108.800 -0.004 0.000 2.448 232 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 232 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 232 G C 1.440 176.322 174.900 -0.030 0.000 1.135 232 G CA 0.114 45.205 45.100 -0.014 0.000 0.784 232 G HN 0.265 nan 8.290 nan 0.000 0.543 233 I N -0.177 120.372 120.570 -0.036 0.000 3.059 233 I HA 0.030 4.200 4.170 -0.000 0.000 0.270 233 I C 2.443 178.517 176.117 -0.071 0.000 1.238 233 I CA 0.343 61.604 61.300 -0.065 0.000 1.478 233 I CB 0.016 37.975 38.000 -0.068 0.000 1.097 233 I HN 0.107 nan 8.210 nan 0.000 0.455 234 K N 1.422 121.791 120.400 -0.051 0.000 2.034 234 K HA -0.174 4.146 4.320 -0.000 0.000 0.214 234 K C -0.916 175.648 176.600 -0.060 0.000 1.051 234 K CA 1.726 57.981 56.287 -0.052 0.000 0.931 234 K CB -1.336 31.146 32.500 -0.031 0.000 0.715 234 K HN 0.371 nan 8.250 nan 0.000 0.446 235 P HA 0.059 nan 4.420 nan 0.000 0.253 235 P C 0.271 177.532 177.300 -0.065 0.000 1.459 235 P CA 0.653 63.723 63.100 -0.050 0.000 0.908 235 P CB 0.051 31.730 31.700 -0.034 0.000 1.470 236 L N -1.682 119.487 121.223 -0.090 0.000 2.817 236 L HA 0.227 4.567 4.340 -0.000 0.000 0.248 236 L C 0.359 177.141 176.870 -0.147 0.000 1.133 236 L CA -0.390 54.380 54.840 -0.116 0.000 0.935 236 L CB 0.041 42.017 42.059 -0.139 0.000 1.266 236 L HN -0.095 nan 8.230 nan 0.000 0.535 237 L N 2.126 123.260 121.223 -0.148 0.000 2.397 237 L HA 0.192 4.532 4.340 -0.000 0.000 0.271 237 L C -0.620 176.144 176.870 -0.176 0.000 1.148 237 L CA -1.398 53.324 54.840 -0.197 0.000 0.825 237 L CB -0.079 41.841 42.059 -0.230 0.000 1.117 237 L HN -0.118 nan 8.230 nan 0.000 0.456 238 P HA -0.112 nan 4.420 nan 0.000 0.220 238 P C -0.584 176.747 177.300 0.051 0.000 1.148 238 P CA 1.297 64.366 63.100 -0.053 0.000 0.803 238 P CB 0.157 31.868 31.700 0.019 0.000 0.782 239 Y N -2.178 118.112 120.300 -0.017 0.000 2.615 239 Y HA 0.771 5.321 4.550 -0.000 0.000 0.341 239 Y C -2.919 172.983 175.900 0.004 0.000 1.089 239 Y CA -3.479 54.617 58.100 -0.007 0.000 1.049 239 Y CB -0.469 37.987 38.460 -0.006 0.000 1.296 239 Y HN -0.323 nan 8.280 nan 0.000 0.470 240 P HA 0.287 nan 4.420 nan 0.000 0.276 240 P C -0.985 176.432 177.300 0.194 0.000 1.235 240 P CA -0.066 63.107 63.100 0.121 0.000 0.772 240 P CB 1.490 33.249 31.700 0.099 0.000 0.871 241 L N 3.027 124.306 121.223 0.094 0.000 2.312 241 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 241 L C 0.776 177.704 176.870 0.098 0.000 1.070 241 L CA -0.759 54.151 54.840 0.116 0.000 0.805 241 L CB 0.578 42.656 42.059 0.031 0.000 1.174 241 L HN 0.204 nan 8.230 nan 0.000 0.434 242 K N 2.037 122.503 120.400 0.109 0.000 2.211 242 K HA 0.243 4.563 4.320 -0.000 0.000 0.275 242 K C -0.461 176.194 176.600 0.092 0.000 1.024 242 K CA -0.371 55.971 56.287 0.091 0.000 0.887 242 K CB 1.183 33.739 32.500 0.092 0.000 1.084 242 K HN 0.364 nan 8.250 nan 0.000 0.463 243 E N 1.812 122.069 120.200 0.094 0.000 2.290 243 E HA 0.170 4.520 4.350 -0.000 0.000 0.277 243 E C 0.069 176.767 176.600 0.164 0.000 1.035 243 E CA -0.159 56.317 56.400 0.126 0.000 0.873 243 E CB 0.893 30.661 29.700 0.114 0.000 1.029 243 E HN 0.714 nan 8.360 nan 0.000 0.419 244 A N 5.259 128.226 122.820 0.246 0.000 2.044 244 A HA 0.078 4.397 4.320 -0.000 0.000 0.213 244 A C 0.260 178.066 177.584 0.370 0.000 1.169 244 A CA 0.062 52.283 52.037 0.307 0.000 0.724 244 A CB 0.174 19.387 19.000 0.353 0.000 0.840 244 A HN 0.616 nan 8.150 nan 0.000 0.463 245 F N 1.544 121.622 119.950 0.215 0.000 2.408 245 F HA 0.521 5.047 4.527 -0.000 0.000 0.344 245 F C 0.381 176.166 175.800 -0.024 0.000 1.112 245 F CA -0.165 57.855 58.000 0.033 0.000 1.096 245 F CB 1.409 40.330 39.000 -0.133 0.000 1.129 245 F HN 0.106 nan 8.300 nan 0.000 0.486 246 S N 6.150 121.673 115.700 -0.295 0.000 2.595 246 S HA 0.810 5.280 4.470 -0.000 0.000 0.281 246 S C -1.817 172.383 174.600 -0.667 0.000 1.117 246 S CA -0.867 57.157 58.200 -0.293 0.000 0.873 246 S CB 2.040 65.172 63.200 -0.113 0.000 1.108 246 S HN 0.748 nan 8.310 nan 0.000 0.477 247 L N 2.185 122.929 121.223 -0.799 0.000 2.410 247 L HA 0.680 5.020 4.340 -0.000 0.000 0.270 247 L C -1.251 174.868 176.870 -1.251 0.000 0.983 247 L CA -0.071 54.253 54.840 -0.860 0.000 0.822 247 L CB 1.665 43.448 42.059 -0.459 0.000 1.285 247 L HN 0.973 nan 8.230 nan 0.000 0.409 248 H N 2.230 120.759 119.070 -0.901 0.000 2.946 248 H HA 0.775 5.331 4.556 -0.000 0.000 0.365 248 H C -1.134 173.574 175.328 -1.034 0.000 1.197 248 H CA -0.757 54.674 56.048 -1.028 0.000 1.131 248 H CB 2.265 31.192 29.762 -1.393 0.000 1.849 248 H HN 0.605 nan 8.280 nan 0.000 0.555 249 S N -0.105 115.264 115.700 -0.552 0.000 2.752 249 S HA 0.623 5.093 4.470 -0.000 0.000 0.284 249 S C -1.361 173.203 174.600 -0.059 0.000 1.189 249 S CA -0.785 57.249 58.200 -0.277 0.000 0.835 249 S CB 1.924 64.977 63.200 -0.246 0.000 1.192 249 S HN 0.615 nan 8.310 nan 0.000 0.506 250 R N 0.729 121.259 120.500 0.050 0.000 2.725 250 R HA 0.495 4.835 4.340 -0.000 0.000 0.277 250 R C -1.171 175.156 176.300 0.045 0.000 0.987 250 R CA -0.834 55.316 56.100 0.083 0.000 0.901 250 R CB 1.304 31.703 30.300 0.164 0.000 1.207 250 R HN 0.538 nan 8.270 nan 0.000 0.463 251 L N 2.584 123.828 121.223 0.035 0.000 2.462 251 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 251 L C 1.419 178.324 176.870 0.058 0.000 1.166 251 L CA -0.067 54.794 54.840 0.034 0.000 0.880 251 L CB 0.786 42.860 42.059 0.024 0.000 1.142 251 L HN 0.613 nan 8.230 nan 0.000 0.473 252 V N -1.123 118.835 119.914 0.073 0.000 3.605 252 V HA 0.291 4.411 4.120 -0.000 0.000 0.284 252 V C -0.021 176.165 176.094 0.153 0.000 1.386 252 V CA 0.071 62.423 62.300 0.087 0.000 1.053 252 V CB -0.193 31.667 31.823 0.062 0.000 0.857 252 V HN 0.847 nan 8.190 nan 0.000 0.436 253 H N -0.817 118.267 119.070 0.023 0.000 3.085 253 H HA 0.772 5.328 4.556 -0.000 0.000 0.356 253 H C -1.792 173.566 175.328 0.050 0.000 1.178 253 H CA -0.468 55.599 56.048 0.033 0.000 1.214 253 H CB 2.193 31.970 29.762 0.025 0.000 1.881 253 H HN -0.004 nan 8.280 nan 0.000 0.538 254 V N 4.978 124.773 119.914 -0.199 0.000 2.808 254 V HA 0.536 4.656 4.120 -0.000 0.000 0.308 254 V C -0.974 174.988 176.094 -0.220 0.000 1.099 254 V CA -0.818 61.416 62.300 -0.111 0.000 0.920 254 V CB 2.003 33.839 31.823 0.021 0.000 1.014 254 V HN 0.883 nan 8.190 nan 0.000 0.425 255 K N 2.327 122.689 120.400 -0.063 0.000 2.575 255 K HA 0.664 4.984 4.320 -0.000 0.000 0.279 255 K C -1.466 175.036 176.600 -0.163 0.000 0.969 255 K CA -1.151 55.084 56.287 -0.087 0.000 0.868 255 K CB 2.846 35.197 32.500 -0.248 0.000 1.457 255 K HN 0.456 nan 8.250 nan 0.000 0.426 256 K N 2.660 122.771 120.400 -0.482 0.000 2.213 256 K HA 0.354 4.674 4.320 -0.000 0.000 0.270 256 K C -0.969 175.362 176.600 -0.448 0.000 1.002 256 K CA -0.692 55.058 56.287 -0.895 0.000 0.868 256 K CB 0.883 32.519 32.500 -1.441 0.000 1.093 256 K HN 0.580 nan 8.250 nan 0.000 0.454 257 L N 3.908 124.926 121.223 -0.342 0.000 2.325 257 L HA 0.307 4.647 4.340 -0.000 0.000 0.279 257 L C 0.120 176.885 176.870 -0.175 0.000 1.054 257 L CA -0.973 53.756 54.840 -0.185 0.000 0.804 257 L CB 1.667 43.675 42.059 -0.085 0.000 1.200 257 L HN 0.638 nan 8.230 nan 0.000 0.436 258 Q N 2.159 121.885 119.800 -0.123 0.000 2.205 258 Q HA 0.430 4.770 4.340 -0.000 0.000 0.249 258 Q C -2.264 173.691 176.000 -0.075 0.000 0.948 258 Q CA -2.073 53.669 55.803 -0.101 0.000 0.895 258 Q CB 1.151 29.839 28.738 -0.083 0.000 1.249 258 Q HN 0.283 nan 8.270 nan 0.000 0.458 259 P HA 0.006 nan 4.420 nan 0.000 0.267 259 P C 0.572 177.835 177.300 -0.060 0.000 1.201 259 P CA 1.202 64.264 63.100 -0.064 0.000 0.775 259 P CB 0.371 32.039 31.700 -0.054 0.000 0.854 260 G N 0.563 109.321 108.800 -0.070 0.000 2.225 260 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 260 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 260 G C 0.042 174.910 174.900 -0.053 0.000 0.988 260 G CA -0.217 44.847 45.100 -0.060 0.000 0.625 260 G HN 0.573 nan 8.290 nan 0.000 0.527 261 E N 1.017 121.186 120.200 -0.052 0.000 2.289 261 E HA 0.435 4.785 4.350 -0.000 0.000 0.278 261 E C 0.220 176.809 176.600 -0.019 0.000 1.032 261 E CA -0.125 56.256 56.400 -0.032 0.000 0.854 261 E CB 0.777 30.459 29.700 -0.030 0.000 1.046 261 E HN 0.344 nan 8.360 nan 0.000 0.409 262 K N 1.187 121.587 120.400 -0.000 0.000 2.095 262 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 262 K C -0.826 175.813 176.600 0.065 0.000 0.977 262 K CA -0.686 55.618 56.287 0.029 0.000 0.900 262 K CB 1.579 34.089 32.500 0.017 0.000 1.060 262 K HN 0.165 nan 8.250 nan 0.000 0.449 263 V N 1.448 121.436 119.914 0.123 0.000 2.588 263 V HA 0.335 4.455 4.120 -0.000 0.000 0.304 263 V C 0.015 176.138 176.094 0.048 0.000 1.042 263 V CA -0.599 61.758 62.300 0.095 0.000 0.877 263 V CB 1.315 33.229 31.823 0.151 0.000 0.996 263 V HN 1.040 nan 8.190 nan 0.000 0.425 264 S N 2.926 118.600 115.700 -0.043 0.000 3.697 264 S HA -0.200 4.270 4.470 -0.000 0.000 0.638 264 S C -0.498 174.032 174.600 -0.115 0.000 2.176 264 S CA 0.071 58.192 58.200 -0.132 0.000 2.349 264 S CB -0.626 62.546 63.200 -0.047 0.000 0.329 264 S HN 0.738 nan 8.310 nan 0.000 1.794 265 Y N 1.639 121.975 120.300 0.060 0.000 2.712 265 Y HA 0.329 4.879 4.550 -0.000 0.000 0.333 265 Y C 1.898 177.832 175.900 0.056 0.000 1.225 265 Y CA 1.249 59.384 58.100 0.058 0.000 1.499 265 Y CB -0.232 38.268 38.460 0.067 0.000 1.288 265 Y HN 1.414 nan 8.280 nan 0.000 0.575 266 G N 1.956 110.892 108.800 0.226 0.000 2.189 266 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.267 266 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.267 266 G C 0.779 175.740 174.900 0.100 0.000 0.975 266 G CA 0.339 45.523 45.100 0.140 0.000 0.644 266 G HN 1.892 nan 8.290 nan 0.000 0.537 267 A N -1.197 121.677 122.820 0.090 0.000 2.704 267 A HA -0.033 4.287 4.320 -0.000 0.000 0.299 267 A C 2.111 179.742 177.584 0.078 0.000 1.507 267 A CA 2.608 54.686 52.037 0.068 0.000 0.776 267 A CB -2.318 16.709 19.000 0.045 0.000 1.027 267 A HN 2.449 nan 8.150 nan 0.000 0.475 268 T N -3.731 110.887 114.554 0.107 0.000 3.160 268 T HA 0.277 4.627 4.350 -0.000 0.000 0.257 268 T C 0.264 175.057 174.700 0.155 0.000 1.147 268 T CA 1.159 63.328 62.100 0.115 0.000 1.064 268 T CB -0.170 68.774 68.868 0.126 0.000 0.949 268 T HN 1.194 nan 8.240 nan 0.000 0.526 269 Y N 1.494 121.812 120.300 0.030 0.000 2.364 269 Y HA 0.543 5.093 4.550 -0.000 0.000 0.340 269 Y C -0.924 174.983 175.900 0.012 0.000 0.975 269 Y CA -0.948 57.167 58.100 0.025 0.000 1.089 269 Y CB 1.971 40.439 38.460 0.014 0.000 1.192 269 Y HN -0.021 nan 8.280 nan 0.000 0.454 270 T N 5.784 119.934 114.554 -0.674 0.000 2.792 270 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 270 T C -0.543 173.734 174.700 -0.706 0.000 0.990 270 T CA -0.563 61.252 62.100 -0.475 0.000 0.960 270 T CB 1.048 69.761 68.868 -0.258 0.000 0.939 270 T HN 0.841 nan 8.240 nan 0.000 0.439 271 A N 2.640 125.244 122.820 -0.360 0.000 2.454 271 A HA 0.328 4.648 4.320 -0.000 0.000 0.260 271 A C 1.053 178.541 177.584 -0.159 0.000 1.106 271 A CA -0.120 51.800 52.037 -0.196 0.000 0.780 271 A CB 0.358 19.338 19.000 -0.033 0.000 1.044 271 A HN 0.795 nan 8.150 nan 0.000 0.498 272 Q N 0.647 120.374 119.800 -0.121 0.000 2.396 272 Q HA 0.125 4.465 4.340 -0.000 0.000 0.220 272 Q C 0.841 176.815 176.000 -0.043 0.000 0.900 272 Q CA 1.654 57.409 55.803 -0.080 0.000 0.925 272 Q CB 0.516 29.214 28.738 -0.067 0.000 1.065 272 Q HN 0.923 nan 8.270 nan 0.000 0.535 273 T N -2.274 112.265 114.554 -0.025 0.000 2.678 273 T HA 0.418 4.768 4.350 -0.000 0.000 0.260 273 T C -0.580 174.096 174.700 -0.039 0.000 0.932 273 T CA -0.888 61.200 62.100 -0.019 0.000 1.043 273 T CB 0.701 69.572 68.868 0.005 0.000 1.413 273 T HN -0.159 nan 8.240 nan 0.000 0.568 274 E N 1.223 121.396 120.200 -0.046 0.000 2.044 274 E HA 0.266 4.616 4.350 -0.000 0.000 0.282 274 E C -0.788 175.742 176.600 -0.117 0.000 1.031 274 E CA -0.088 56.247 56.400 -0.108 0.000 0.824 274 E CB 0.447 30.085 29.700 -0.103 0.000 1.076 274 E HN 0.399 nan 8.360 nan 0.000 0.395 275 E N 2.490 122.598 120.200 -0.154 0.000 2.207 275 E HA 0.290 4.639 4.350 -0.000 0.000 0.270 275 E C -1.189 175.263 176.600 -0.247 0.000 0.927 275 E CA -0.742 55.603 56.400 -0.092 0.000 0.799 275 E CB 1.361 31.078 29.700 0.029 0.000 1.172 275 E HN 0.319 nan 8.360 nan 0.000 0.404 276 W N 3.017 124.316 121.300 -0.002 0.000 2.361 276 W HA 0.353 5.013 4.660 0.000 0.000 0.309 276 W C -0.575 175.922 176.519 -0.036 0.000 1.122 276 W CA -0.473 56.856 57.345 -0.026 0.000 1.208 276 W CB 0.766 30.209 29.460 -0.029 0.000 1.246 276 W HN 0.190 nan 8.180 nan 0.000 0.490 277 I N 3.494 124.136 120.570 0.120 0.000 2.433 277 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 277 I C 0.540 176.675 176.117 0.029 0.000 1.001 277 I CA -0.737 60.588 61.300 0.042 0.000 1.119 277 I CB 0.989 38.983 38.000 -0.010 0.000 1.289 277 I HN 0.519 nan 8.210 nan 0.000 0.438 278 G N 3.825 112.634 108.800 0.015 0.000 2.420 278 G HA2 0.652 4.612 3.960 -0.000 0.000 0.331 278 G HA3 0.652 4.612 3.960 -0.000 0.000 0.331 278 G C -0.886 174.018 174.900 0.007 0.000 1.168 278 G CA -0.279 44.827 45.100 0.011 0.000 0.936 278 G HN 0.480 nan 8.290 nan 0.000 0.479 279 T N 1.696 116.273 114.554 0.039 0.000 2.779 279 T HA 0.531 4.880 4.350 -0.000 0.000 0.280 279 T C 0.253 174.969 174.700 0.026 0.000 0.987 279 T CA -0.182 61.942 62.100 0.041 0.000 0.966 279 T CB 0.997 69.919 68.868 0.092 0.000 0.933 279 T HN 0.609 nan 8.240 nan 0.000 0.442 280 I N 0.935 121.500 120.570 -0.008 0.000 2.603 280 I HA 0.632 4.802 4.170 -0.000 0.000 0.300 280 I C -2.563 173.533 176.117 -0.035 0.000 1.017 280 I CA -3.340 57.942 61.300 -0.030 0.000 1.098 280 I CB 2.559 40.509 38.000 -0.083 0.000 1.279 280 I HN 0.254 nan 8.210 nan 0.000 0.437 281 P HA 0.370 nan 4.420 nan 0.000 0.214 281 P C -0.693 176.571 177.300 -0.060 0.000 1.826 281 P CA 0.247 63.332 63.100 -0.025 0.000 0.977 281 P CB 0.157 31.863 31.700 0.011 0.000 1.930 282 I N 0.078 120.594 120.570 -0.090 0.000 2.722 282 I HA 0.742 4.912 4.170 -0.000 0.000 0.295 282 I C -0.742 175.350 176.117 -0.043 0.000 1.161 282 I CA -0.588 60.644 61.300 -0.113 0.000 1.032 282 I CB 2.398 40.246 38.000 -0.253 0.000 1.244 282 I HN 0.193 nan 8.210 nan 0.000 0.421 283 G N 3.836 112.637 108.800 0.000 0.000 2.870 283 G HA2 0.209 4.169 3.960 -0.000 0.000 0.299 283 G HA3 0.209 4.169 3.960 -0.000 0.000 0.299 283 G C -0.493 174.473 174.900 0.110 0.000 1.324 283 G CA -0.091 45.030 45.100 0.035 0.000 0.808 283 G HN 0.687 nan 8.290 nan 0.000 0.535 284 Y N -1.139 119.233 120.300 0.121 0.000 2.421 284 Y HA 0.313 4.863 4.550 -0.000 0.000 0.292 284 Y C 2.419 178.356 175.900 0.061 0.000 1.136 284 Y CA 1.164 59.314 58.100 0.083 0.000 1.255 284 Y CB -0.738 37.747 38.460 0.042 0.000 0.991 284 Y HN 0.357 nan 8.280 nan 0.000 0.552 285 A N 0.471 123.318 122.820 0.045 0.000 2.168 285 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 285 A C 1.439 179.041 177.584 0.031 0.000 1.152 285 A CA 1.245 53.331 52.037 0.081 0.000 0.716 285 A CB -0.507 18.487 19.000 -0.010 0.000 0.794 285 A HN 0.518 nan 8.150 nan 0.000 0.465 286 D N -1.163 119.254 120.400 0.027 0.000 2.339 286 D HA 0.237 4.876 4.640 -0.000 0.000 0.217 286 D C 1.311 177.659 176.300 0.081 0.000 1.050 286 D CA 0.977 54.978 54.000 0.000 0.000 0.856 286 D CB 0.371 41.160 40.800 -0.018 0.000 0.922 286 D HN 0.553 nan 8.370 nan 0.000 0.518 287 G N 0.909 109.788 108.800 0.132 0.000 2.175 287 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 287 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 287 G C 0.001 175.005 174.900 0.174 0.000 0.982 287 G CA -0.255 44.923 45.100 0.129 0.000 0.641 287 G HN 0.392 nan 8.290 nan 0.000 0.527 288 W N 3.592 124.895 121.300 0.005 0.000 1.912 288 W HA 0.566 5.226 4.660 -0.000 0.000 0.399 288 W C 0.495 177.041 176.519 0.045 0.000 0.800 288 W CA -0.803 56.535 57.345 -0.010 0.000 1.593 288 W CB -0.372 29.073 29.460 -0.026 0.000 1.769 288 W HN 0.075 nan 8.180 nan 0.000 0.281 289 L N 4.165 125.304 121.223 -0.139 0.000 2.529 289 L HA -0.082 4.258 4.340 -0.000 0.000 0.287 289 L C 1.924 178.721 176.870 -0.121 0.000 1.241 289 L CA 0.406 55.187 54.840 -0.100 0.000 0.857 289 L CB 0.275 42.242 42.059 -0.152 0.000 1.113 289 L HN 0.380 nan 8.230 nan 0.000 0.504 290 R N 0.968 121.441 120.500 -0.045 0.000 2.139 290 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 290 R C 2.138 178.411 176.300 -0.046 0.000 1.145 290 R CA 1.469 57.559 56.100 -0.017 0.000 0.976 290 R CB -0.239 30.022 30.300 -0.066 0.000 0.866 290 R HN 0.479 nan 8.270 nan 0.000 0.449 291 R N 0.815 121.267 120.500 -0.079 0.000 2.293 291 R HA -0.072 4.268 4.340 -0.000 0.000 0.219 291 R C 1.200 177.517 176.300 0.028 0.000 1.091 291 R CA 0.808 56.886 56.100 -0.036 0.000 1.004 291 R CB -0.037 30.218 30.300 -0.076 0.000 0.865 291 R HN 0.208 nan 8.270 nan 0.000 0.469 292 L N 0.562 121.705 121.223 -0.132 0.000 2.627 292 L HA 0.032 4.372 4.340 -0.000 0.000 0.232 292 L C 2.096 178.918 176.870 -0.081 0.000 1.150 292 L CA 0.121 54.819 54.840 -0.236 0.000 0.917 292 L CB -0.157 41.439 42.059 -0.772 0.000 1.104 292 L HN 0.328 nan 8.230 nan 0.000 0.445 293 Q N 0.202 119.995 119.800 -0.012 0.000 2.217 293 Q HA -0.256 4.084 4.340 -0.000 0.000 0.209 293 Q C 0.942 176.775 176.000 -0.279 0.000 0.988 293 Q CA 1.814 57.538 55.803 -0.131 0.000 0.878 293 Q CB 0.052 28.669 28.738 -0.203 0.000 0.909 293 Q HN 0.613 nan 8.270 nan 0.000 0.424 294 H N -1.734 117.449 119.070 0.187 0.000 2.520 294 H HA 0.185 4.741 4.556 -0.000 0.000 0.284 294 H C -0.793 174.595 175.328 0.100 0.000 1.037 294 H CA -0.567 55.579 56.048 0.165 0.000 1.168 294 H CB 0.242 30.162 29.762 0.264 0.000 1.497 294 H HN 0.121 nan 8.280 nan 0.000 0.547 295 F N 1.057 120.862 119.950 -0.241 0.000 2.380 295 F HA 0.246 4.773 4.527 -0.000 0.000 0.325 295 F C 0.148 175.882 175.800 -0.111 0.000 1.136 295 F CA -0.608 57.217 58.000 -0.292 0.000 1.171 295 F CB 0.588 39.279 39.000 -0.515 0.000 1.230 295 F HN 0.126 nan 8.300 nan 0.000 0.554 296 H N 2.078 120.713 119.070 -0.725 0.000 2.459 296 H HA 0.525 5.081 4.556 -0.000 0.000 0.332 296 H C -0.441 174.657 175.328 -0.384 0.000 1.094 296 H CA -0.505 55.278 56.048 -0.442 0.000 1.224 296 H CB 1.314 30.841 29.762 -0.390 0.000 1.449 296 H HN 0.475 nan 8.280 nan 0.000 0.484 297 V N 1.307 121.191 119.914 -0.050 0.000 3.177 297 V HA 0.585 4.705 4.120 -0.000 0.000 0.319 297 V C -0.356 175.723 176.094 -0.024 0.000 1.125 297 V CA -1.156 61.144 62.300 -0.000 0.000 1.029 297 V CB 1.650 33.469 31.823 -0.006 0.000 1.119 297 V HN 0.535 nan 8.190 nan 0.000 0.452 298 L N 1.450 122.655 121.223 -0.030 0.000 2.322 298 L HA 0.763 5.103 4.340 -0.000 0.000 0.281 298 L C -1.103 175.752 176.870 -0.025 0.000 1.014 298 L CA -0.730 54.097 54.840 -0.022 0.000 0.815 298 L CB 1.855 43.905 42.059 -0.015 0.000 1.247 298 L HN 0.560 nan 8.230 nan 0.000 0.421 299 V N 0.825 120.728 119.914 -0.018 0.000 2.524 299 V HA 0.256 4.376 4.120 -0.000 0.000 0.297 299 V C -0.281 175.805 176.094 -0.015 0.000 1.035 299 V CA -0.576 61.713 62.300 -0.018 0.000 0.867 299 V CB 1.362 33.172 31.823 -0.022 0.000 1.004 299 V HN 0.882 nan 8.190 nan 0.000 0.426 300 D N 4.079 124.472 120.400 -0.013 0.000 2.716 300 D HA -0.120 4.520 4.640 -0.000 0.000 0.239 300 D C 1.302 177.595 176.300 -0.012 0.000 1.125 300 D CA 2.027 56.018 54.000 -0.014 0.000 0.681 300 D CB -1.090 39.696 40.800 -0.024 0.000 1.070 300 D HN 1.845 nan 8.370 nan 0.000 0.432 301 G N -0.603 108.192 108.800 -0.008 0.000 2.189 301 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.267 301 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.267 301 G C 0.294 175.190 174.900 -0.007 0.000 0.975 301 G CA 0.868 45.964 45.100 -0.007 0.000 0.644 301 G HN 0.673 nan 8.290 nan 0.000 0.537 302 Q N -0.474 119.323 119.800 -0.006 0.000 2.387 302 Q HA 0.631 4.971 4.340 -0.000 0.000 0.273 302 Q C -0.042 175.963 176.000 0.008 0.000 1.089 302 Q CA -0.788 55.014 55.803 -0.000 0.000 0.824 302 Q CB 1.469 30.209 28.738 0.004 0.000 1.367 302 Q HN 0.271 nan 8.270 nan 0.000 0.443 303 K N 0.736 121.149 120.400 0.021 0.000 2.298 303 K HA 0.612 4.932 4.320 -0.000 0.000 0.280 303 K C -1.090 175.584 176.600 0.123 0.000 1.032 303 K CA -0.186 56.141 56.287 0.067 0.000 0.958 303 K CB 0.915 33.438 32.500 0.038 0.000 0.978 303 K HN 0.560 nan 8.250 nan 0.000 0.472 304 A N 4.748 127.613 122.820 0.075 0.000 2.381 304 A HA 0.468 4.788 4.320 -0.000 0.000 0.299 304 A C -2.641 174.812 177.584 -0.218 0.000 1.049 304 A CA -1.656 50.368 52.037 -0.022 0.000 0.715 304 A CB 1.158 20.140 19.000 -0.030 0.000 1.222 304 A HN 0.444 nan 8.150 nan 0.000 0.428 305 P HA 0.354 nan 4.420 nan 0.000 0.278 305 P C -0.544 176.584 177.300 -0.287 0.000 1.238 305 P CA -0.075 62.685 63.100 -0.565 0.000 0.794 305 P CB 0.903 32.289 31.700 -0.523 0.000 0.955 306 I N 2.278 122.715 120.570 -0.222 0.000 2.396 306 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 306 I C 0.511 176.494 176.117 -0.224 0.000 1.056 306 I CA -0.413 60.808 61.300 -0.132 0.000 1.365 306 I CB 1.007 39.009 38.000 0.002 0.000 1.407 306 I HN 0.037 nan 8.210 nan 0.000 0.509 307 V N 6.418 126.159 119.914 -0.290 0.000 2.459 307 V HA 0.799 4.919 4.120 -0.000 0.000 0.295 307 V C 0.485 176.364 176.094 -0.357 0.000 1.029 307 V CA 0.240 62.237 62.300 -0.505 0.000 0.874 307 V CB 1.284 32.602 31.823 -0.843 0.000 0.985 307 V HN 1.079 nan 8.190 nan 0.000 0.438 308 G N 5.806 114.471 108.800 -0.225 0.000 2.828 308 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.463 308 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.463 308 G C -0.367 174.523 174.900 -0.016 0.000 1.394 308 G CA -0.551 44.535 45.100 -0.024 0.000 0.862 308 G HN 0.800 nan 8.290 nan 0.000 0.540 309 R N -0.880 119.657 120.500 0.060 0.000 2.594 309 R HA 0.377 4.717 4.340 -0.000 0.000 0.272 309 R C 0.747 177.128 176.300 0.135 0.000 1.074 309 R CA -0.218 55.946 56.100 0.107 0.000 1.105 309 R CB 0.428 30.846 30.300 0.196 0.000 1.008 309 R HN 0.442 nan 8.270 nan 0.000 0.472 310 I N 2.579 123.245 120.570 0.160 0.000 2.441 310 I HA 0.057 4.227 4.170 -0.000 0.000 0.287 310 I C 0.412 176.717 176.117 0.314 0.000 1.049 310 I CA -0.372 61.052 61.300 0.206 0.000 1.381 310 I CB 0.798 38.929 38.000 0.218 0.000 1.409 310 I HN 0.570 nan 8.210 nan 0.000 0.523 311 C N 5.172 124.602 119.300 0.218 0.000 2.365 311 C HA 0.196 4.656 4.460 -0.000 0.000 0.374 311 C C 1.986 176.784 174.990 -0.319 0.000 1.318 311 C CA -0.527 58.595 59.018 0.174 0.000 2.239 311 C CB 1.249 29.096 27.740 0.178 0.000 2.144 311 C HN 0.904 nan 8.230 nan 0.000 0.581 312 M N 0.981 120.189 119.600 -0.653 0.000 2.117 312 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 312 M C 0.724 176.731 176.300 -0.488 0.000 1.065 312 M CA 2.012 56.632 55.300 -1.133 0.000 1.114 312 M CB -0.112 32.128 32.600 -0.601 0.000 1.361 312 M HN 0.707 nan 8.290 nan 0.000 0.408 313 D N -1.114 119.150 120.400 -0.227 0.000 2.500 313 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 313 D C -0.159 176.102 176.300 -0.065 0.000 1.159 313 D CA 0.141 54.071 54.000 -0.117 0.000 0.828 313 D CB 0.634 41.392 40.800 -0.071 0.000 1.039 313 D HN 0.459 nan 8.370 nan 0.000 0.512 314 Q N 0.111 119.883 119.800 -0.048 0.000 2.511 314 Q HA 0.631 4.971 4.340 -0.000 0.000 0.289 314 Q C -0.836 175.173 176.000 0.015 0.000 1.021 314 Q CA -0.934 54.859 55.803 -0.017 0.000 0.785 314 Q CB 3.078 31.810 28.738 -0.011 0.000 1.472 314 Q HN 0.253 nan 8.270 nan 0.000 0.411 315 C N -1.248 118.060 119.300 0.013 0.000 3.311 315 C HA 0.880 5.340 4.460 -0.000 0.000 0.325 315 C C -1.345 173.643 174.990 -0.003 0.000 1.352 315 C CA -0.822 58.214 59.018 0.031 0.000 1.308 315 C CB 0.875 28.671 27.740 0.094 0.000 1.619 315 C HN 0.828 nan 8.230 nan 0.000 0.469 316 M N 2.185 121.771 119.600 -0.024 0.000 2.578 316 M HA 0.838 5.318 4.480 -0.000 0.000 0.321 316 M C -0.239 176.010 176.300 -0.086 0.000 1.182 316 M CA -0.964 54.305 55.300 -0.052 0.000 0.965 316 M CB 1.594 34.153 32.600 -0.069 0.000 1.694 316 M HN 0.840 nan 8.290 nan 0.000 0.461 317 I N -1.656 118.863 120.570 -0.084 0.000 2.865 317 I HA 0.688 4.858 4.170 -0.000 0.000 0.302 317 I C -0.684 175.377 176.117 -0.093 0.000 1.140 317 I CA -1.125 60.113 61.300 -0.103 0.000 1.021 317 I CB 2.250 40.207 38.000 -0.072 0.000 1.233 317 I HN 0.638 nan 8.210 nan 0.000 0.427 318 R N 4.690 125.125 120.500 -0.109 0.000 2.196 318 R HA 0.567 4.907 4.340 -0.000 0.000 0.340 318 R C -1.098 175.205 176.300 0.006 0.000 1.043 318 R CA -0.483 55.590 56.100 -0.044 0.000 0.883 318 R CB 0.515 30.788 30.300 -0.045 0.000 1.078 318 R HN 0.707 nan 8.270 nan 0.000 0.462 319 L N 6.811 128.067 121.223 0.055 0.000 2.436 319 L HA 0.259 4.599 4.340 -0.000 0.000 0.265 319 L C -0.949 175.966 176.870 0.075 0.000 1.168 319 L CA -1.774 53.102 54.840 0.060 0.000 0.815 319 L CB 0.809 42.915 42.059 0.078 0.000 1.109 319 L HN 0.586 nan 8.230 nan 0.000 0.462 320 P HA -0.016 nan 4.420 nan 0.000 0.219 320 P C 0.476 177.796 177.300 0.034 0.000 1.150 320 P CA 0.881 64.001 63.100 0.033 0.000 0.814 320 P CB 0.449 32.152 31.700 0.005 0.000 0.787 321 G N -0.649 108.132 108.800 -0.031 0.000 2.570 321 G HA2 0.367 4.327 3.960 -0.000 0.000 0.310 321 G HA3 0.367 4.327 3.960 -0.000 0.000 0.310 321 G C -3.225 171.361 174.900 -0.524 0.000 1.266 321 G CA -0.739 44.251 45.100 -0.183 0.000 0.825 321 G HN -0.234 nan 8.290 nan 0.000 0.483 322 P HA 0.376 nan 4.420 nan 0.000 0.274 322 P C -0.460 176.514 177.300 -0.543 0.000 1.470 322 P CA 0.005 62.370 63.100 -1.226 0.000 1.001 322 P CB 0.616 31.180 31.700 -1.894 0.000 1.332 323 L N 6.148 127.181 121.223 -0.316 0.000 2.360 323 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 323 L C -1.612 175.179 176.870 -0.132 0.000 1.057 323 L CA -2.424 52.308 54.840 -0.179 0.000 0.803 323 L CB 1.161 43.157 42.059 -0.107 0.000 1.207 323 L HN 0.195 nan 8.230 nan 0.000 0.445 324 P HA 0.083 nan 4.420 nan 0.000 0.274 324 P C -0.510 176.777 177.300 -0.020 0.000 1.231 324 P CA -0.332 62.736 63.100 -0.054 0.000 0.790 324 P CB 1.178 32.851 31.700 -0.044 0.000 0.951 325 V N 2.085 122.001 119.914 0.003 0.000 2.599 325 V HA 0.282 4.401 4.120 -0.000 0.000 0.300 325 V C 1.669 177.778 176.094 0.025 0.000 1.034 325 V CA 2.134 64.452 62.300 0.029 0.000 1.115 325 V CB -0.175 31.681 31.823 0.054 0.000 0.934 325 V HN 1.101 nan 8.190 nan 0.000 0.485 326 G N 3.603 112.424 108.800 0.035 0.000 2.201 326 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.212 326 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.212 326 G C 0.318 175.244 174.900 0.044 0.000 0.994 326 G CA -0.018 45.106 45.100 0.041 0.000 0.644 326 G HN 0.737 nan 8.290 nan 0.000 0.508 327 T N 1.808 116.378 114.554 0.026 0.000 2.902 327 T HA 0.355 4.705 4.350 -0.000 0.000 0.301 327 T C 0.557 175.279 174.700 0.037 0.000 1.012 327 T CA 0.599 62.710 62.100 0.019 0.000 1.151 327 T CB 1.357 70.222 68.868 -0.005 0.000 0.946 327 T HN 0.498 nan 8.240 nan 0.000 0.542 328 K N 2.948 123.377 120.400 0.049 0.000 2.368 328 K HA 0.304 4.624 4.320 -0.000 0.000 0.282 328 K C -0.976 175.631 176.600 0.011 0.000 1.035 328 K CA -0.391 55.934 56.287 0.063 0.000 0.973 328 K CB 0.371 32.924 32.500 0.089 0.000 0.957 328 K HN 0.317 nan 8.250 nan 0.000 0.474 329 V N 3.879 123.776 119.914 -0.028 0.000 2.448 329 V HA 0.217 4.337 4.120 -0.000 0.000 0.295 329 V C -0.427 175.602 176.094 -0.108 0.000 1.025 329 V CA -0.782 61.476 62.300 -0.070 0.000 0.859 329 V CB 1.871 33.632 31.823 -0.105 0.000 0.988 329 V HN 0.838 nan 8.190 nan 0.000 0.431 330 T N 6.194 120.702 114.554 -0.077 0.000 2.756 330 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 330 T C 0.748 175.331 174.700 -0.195 0.000 0.985 330 T CA -0.227 61.801 62.100 -0.119 0.000 0.955 330 T CB 1.301 70.177 68.868 0.013 0.000 0.930 330 T HN 0.356 nan 8.240 nan 0.000 0.451 331 L N 3.594 124.606 121.223 -0.352 0.000 2.202 331 L HA 0.413 4.752 4.340 -0.000 0.000 0.205 331 L C 0.504 177.357 176.870 -0.029 0.000 1.083 331 L CA 1.138 55.805 54.840 -0.288 0.000 0.790 331 L CB -0.021 41.549 42.059 -0.814 0.000 0.942 331 L HN 0.584 nan 8.230 nan 0.000 0.452 332 I N -0.939 119.540 120.570 -0.152 0.000 2.512 332 I HA 0.621 4.791 4.170 -0.000 0.000 0.287 332 I C 0.121 176.159 176.117 -0.131 0.000 1.069 332 I CA -0.436 60.856 61.300 -0.013 0.000 1.056 332 I CB 1.711 39.755 38.000 0.074 0.000 1.229 332 I HN 0.142 nan 8.210 nan 0.000 0.429 333 G N 5.135 113.919 108.800 -0.025 0.000 2.320 333 G HA2 0.099 4.059 3.960 -0.000 0.000 0.274 333 G HA3 0.099 4.059 3.960 -0.000 0.000 0.274 333 G C -1.806 173.111 174.900 0.029 0.000 1.324 333 G CA -0.961 44.135 45.100 -0.007 0.000 0.957 333 G HN 0.577 nan 8.290 nan 0.000 0.481 334 R N 0.140 120.670 120.500 0.050 0.000 2.562 334 R HA 0.644 4.984 4.340 -0.000 0.000 0.298 334 R C -0.977 175.344 176.300 0.035 0.000 0.961 334 R CA -0.530 55.591 56.100 0.034 0.000 0.881 334 R CB 1.532 31.846 30.300 0.023 0.000 1.159 334 R HN 0.496 nan 8.270 nan 0.000 0.450 335 Q N 2.614 122.426 119.800 0.020 0.000 2.558 335 Q HA 0.234 4.573 4.340 -0.000 0.000 0.252 335 Q C 0.249 176.251 176.000 0.004 0.000 1.015 335 Q CA 0.241 56.052 55.803 0.013 0.000 0.720 335 Q CB 1.751 30.496 28.738 0.011 0.000 1.215 335 Q HN 1.038 nan 8.270 nan 0.000 0.500 336 G N 3.287 112.088 108.800 0.001 0.000 3.024 336 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.339 336 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.339 336 G C 0.656 175.556 174.900 -0.001 0.000 1.200 336 G CA 1.081 46.180 45.100 -0.002 0.000 0.968 336 G HN 0.652 nan 8.290 nan 0.000 0.593 337 D N 0.983 121.382 120.400 -0.002 0.000 2.213 337 D HA 0.175 4.815 4.640 -0.000 0.000 0.205 337 D C 0.995 177.293 176.300 -0.003 0.000 0.961 337 D CA 1.029 55.027 54.000 -0.003 0.000 0.853 337 D CB 0.100 40.897 40.800 -0.006 0.000 0.967 337 D HN 0.437 nan 8.370 nan 0.000 0.496 338 E N 0.143 120.340 120.200 -0.004 0.000 2.248 338 E HA 0.381 4.731 4.350 -0.000 0.000 0.272 338 E C -0.867 175.734 176.600 0.002 0.000 1.008 338 E CA -0.648 55.748 56.400 -0.006 0.000 0.856 338 E CB 2.549 32.241 29.700 -0.014 0.000 1.120 338 E HN -0.087 nan 8.360 nan 0.000 0.397 339 V N 2.505 122.422 119.914 0.005 0.000 2.888 339 V HA 0.515 4.635 4.120 -0.000 0.000 0.309 339 V C -1.389 174.722 176.094 0.029 0.000 1.114 339 V CA -0.629 61.682 62.300 0.019 0.000 0.940 339 V CB 1.696 33.534 31.823 0.025 0.000 1.021 339 V HN 0.567 nan 8.190 nan 0.000 0.426 340 I N 6.030 126.631 120.570 0.052 0.000 2.418 340 I HA 0.553 4.723 4.170 -0.000 0.000 0.287 340 I C 0.203 176.390 176.117 0.117 0.000 1.008 340 I CA -0.293 61.068 61.300 0.100 0.000 1.104 340 I CB 2.248 40.338 38.000 0.149 0.000 1.264 340 I HN 0.822 nan 8.210 nan 0.000 0.438 341 S N 5.301 121.077 115.700 0.125 0.000 2.722 341 S HA 0.544 5.014 4.470 -0.000 0.000 0.292 341 S C 0.929 175.607 174.600 0.129 0.000 1.135 341 S CA -0.797 57.470 58.200 0.111 0.000 1.003 341 S CB 1.851 65.102 63.200 0.084 0.000 1.067 341 S HN 0.574 nan 8.310 nan 0.000 0.546 342 I N 0.662 121.293 120.570 0.102 0.000 2.493 342 I HA -0.141 4.029 4.170 -0.000 0.000 0.254 342 I C 1.442 177.590 176.117 0.051 0.000 1.160 342 I CA 1.053 62.395 61.300 0.071 0.000 1.445 342 I CB -0.298 37.723 38.000 0.035 0.000 1.086 342 I HN 0.648 nan 8.210 nan 0.000 0.433 343 D N 0.768 121.205 120.400 0.060 0.000 2.178 343 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 343 D C 1.678 178.025 176.300 0.080 0.000 0.974 343 D CA 1.073 55.105 54.000 0.054 0.000 0.841 343 D CB -0.154 40.676 40.800 0.049 0.000 0.953 343 D HN 0.311 nan 8.370 nan 0.000 0.478 344 D N -0.138 120.337 120.400 0.126 0.000 2.123 344 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 344 D C 2.330 178.761 176.300 0.218 0.000 0.976 344 D CA 0.413 54.541 54.000 0.213 0.000 0.831 344 D CB -0.176 40.794 40.800 0.284 0.000 0.974 344 D HN 0.067 nan 8.370 nan 0.000 0.469 345 V N 1.569 121.537 119.914 0.090 0.000 2.343 345 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 345 V C 2.551 178.536 176.094 -0.183 0.000 1.051 345 V CA 1.759 63.909 62.300 -0.250 0.000 1.036 345 V CB -0.889 30.801 31.823 -0.222 0.000 0.654 345 V HN 0.164 nan 8.190 nan 0.000 0.451 346 A N 0.006 122.786 122.820 -0.067 0.000 1.933 346 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 346 A C 2.414 179.987 177.584 -0.018 0.000 1.175 346 A CA 2.049 54.057 52.037 -0.048 0.000 0.628 346 A CB -0.576 18.418 19.000 -0.010 0.000 0.814 346 A HN 0.493 nan 8.150 nan 0.000 0.444 347 R N -1.462 119.057 120.500 0.031 0.000 2.083 347 R HA -0.232 4.108 4.340 -0.000 0.000 0.237 347 R C 2.172 178.501 176.300 0.049 0.000 1.137 347 R CA 2.097 58.228 56.100 0.053 0.000 0.951 347 R CB -0.472 29.889 30.300 0.102 0.000 0.851 347 R HN 0.727 nan 8.270 nan 0.000 0.434 348 H N -0.218 118.839 119.070 -0.022 0.000 2.389 348 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 348 H C 1.645 176.906 175.328 -0.112 0.000 1.081 348 H CA 1.589 57.614 56.048 -0.038 0.000 1.345 348 H CB 0.088 29.811 29.762 -0.065 0.000 1.393 348 H HN 0.166 nan 8.280 nan 0.000 0.520 349 L N 0.202 121.382 121.223 -0.071 0.000 2.599 349 L HA 0.021 4.361 4.340 -0.000 0.000 0.230 349 L C 0.158 176.967 176.870 -0.102 0.000 1.141 349 L CA 0.481 55.249 54.840 -0.119 0.000 0.877 349 L CB -0.011 41.950 42.059 -0.162 0.000 1.009 349 L HN 0.355 nan 8.230 nan 0.000 0.447 350 E N 0.719 120.869 120.200 -0.083 0.000 2.320 350 E HA -0.179 4.171 4.350 -0.000 0.000 0.234 350 E C -0.111 176.456 176.600 -0.054 0.000 1.183 350 E CA 0.549 56.909 56.400 -0.067 0.000 0.713 350 E CB -1.544 28.109 29.700 -0.078 0.000 1.226 350 E HN 0.607 nan 8.360 nan 0.000 0.382 351 T N -2.066 112.461 114.554 -0.045 0.000 2.626 351 T HA 0.764 5.114 4.350 -0.000 0.000 0.279 351 T C 0.400 175.097 174.700 -0.005 0.000 0.983 351 T CA -0.897 61.183 62.100 -0.034 0.000 1.059 351 T CB 1.321 70.162 68.868 -0.044 0.000 1.396 351 T HN 0.288 nan 8.240 nan 0.000 0.519 352 I N -0.015 120.567 120.570 0.020 0.000 2.525 352 I HA 0.514 4.684 4.170 -0.000 0.000 0.301 352 I C 1.058 177.241 176.117 0.110 0.000 0.992 352 I CA -1.213 60.138 61.300 0.085 0.000 1.162 352 I CB 1.426 39.503 38.000 0.129 0.000 1.332 352 I HN 0.695 nan 8.210 nan 0.000 0.458 353 N N 3.468 122.230 118.700 0.105 0.000 2.184 353 N HA -0.322 4.418 4.740 -0.000 0.000 0.190 353 N C 1.236 176.767 175.510 0.033 0.000 1.011 353 N CA 1.866 54.938 53.050 0.035 0.000 0.867 353 N CB -1.062 37.419 38.487 -0.011 0.000 0.993 353 N HN 0.798 nan 8.380 nan 0.000 0.433 354 Y N 0.579 120.861 120.300 -0.030 0.000 2.181 354 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 354 Y C 2.614 178.431 175.900 -0.138 0.000 1.179 354 Y CA 1.654 59.713 58.100 -0.069 0.000 1.179 354 Y CB -0.546 37.864 38.460 -0.084 0.000 0.973 354 Y HN 0.311 nan 8.280 nan 0.000 0.519 355 E N -0.196 120.044 120.200 0.066 0.000 2.208 355 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 355 E C 2.045 178.599 176.600 -0.078 0.000 0.988 355 E CA 0.812 57.194 56.400 -0.030 0.000 0.828 355 E CB 0.021 29.698 29.700 -0.037 0.000 0.763 355 E HN 0.258 nan 8.360 nan 0.000 0.478 356 V N 2.144 122.005 119.914 -0.089 0.000 2.223 356 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 356 V C -0.729 175.241 176.094 -0.208 0.000 1.045 356 V CA 2.175 64.398 62.300 -0.129 0.000 1.000 356 V CB -1.557 30.198 31.823 -0.113 0.000 0.635 356 V HN 0.362 nan 8.190 nan 0.000 0.445 357 P HA -0.121 nan 4.420 nan 0.000 0.222 357 P C 1.717 178.804 177.300 -0.354 0.000 1.147 357 P CA 1.345 64.038 63.100 -0.678 0.000 0.790 357 P CB -0.292 30.750 31.700 -1.096 0.000 0.780 358 C N -0.415 118.758 119.300 -0.210 0.000 2.422 358 C HA -0.053 4.407 4.460 -0.000 0.000 0.279 358 C C 2.696 177.650 174.990 -0.060 0.000 1.305 358 C CA 1.675 60.621 59.018 -0.120 0.000 1.757 358 C CB -1.902 25.762 27.740 -0.126 0.000 1.962 358 C HN 0.320 nan 8.230 nan 0.000 0.499 359 T N 0.421 114.936 114.554 -0.066 0.000 3.054 359 T HA 0.162 4.511 4.350 -0.000 0.000 0.259 359 T C 0.622 175.336 174.700 0.023 0.000 1.092 359 T CA 0.366 62.457 62.100 -0.016 0.000 1.121 359 T CB -0.064 68.785 68.868 -0.031 0.000 0.912 359 T HN 0.167 nan 8.240 nan 0.000 0.489 360 I N 4.118 124.699 120.570 0.018 0.000 2.581 360 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 360 I C 1.223 177.376 176.117 0.060 0.000 1.129 360 I CA -0.318 61.026 61.300 0.073 0.000 1.397 360 I CB -0.460 37.627 38.000 0.146 0.000 1.399 360 I HN 0.234 nan 8.210 nan 0.000 0.537 361 S N 7.082 122.801 115.700 0.032 0.000 2.617 361 S HA 0.067 4.537 4.470 -0.000 0.000 0.259 361 S C 1.336 175.902 174.600 -0.056 0.000 1.301 361 S CA -0.277 57.930 58.200 0.011 0.000 0.984 361 S CB 0.379 63.552 63.200 -0.045 0.000 0.954 361 S HN 0.568 nan 8.310 nan 0.000 0.572 362 Y N -0.214 120.120 120.300 0.057 0.000 2.384 362 Y HA -0.006 4.544 4.550 -0.000 0.000 0.289 362 Y C 2.291 178.219 175.900 0.046 0.000 1.152 362 Y CA 1.266 59.400 58.100 0.056 0.000 1.258 362 Y CB -0.567 37.928 38.460 0.059 0.000 0.979 362 Y HN 0.605 nan 8.280 nan 0.000 0.549 363 R N 0.608 120.518 120.500 -0.984 0.000 2.189 363 R HA 0.077 4.417 4.340 -0.000 0.000 0.218 363 R C -0.302 175.837 176.300 -0.268 0.000 1.074 363 R CA 0.508 56.209 56.100 -0.665 0.000 0.991 363 R CB 0.011 29.898 30.300 -0.687 0.000 0.883 363 R HN 0.222 nan 8.270 nan 0.000 0.457 364 V N 3.248 123.037 119.914 -0.208 0.000 2.385 364 V HA 0.224 4.344 4.120 -0.000 0.000 0.269 364 V C -2.158 173.844 176.094 -0.154 0.000 1.043 364 V CA -2.016 60.189 62.300 -0.158 0.000 0.906 364 V CB 1.242 32.989 31.823 -0.127 0.000 0.995 364 V HN 0.066 nan 8.190 nan 0.000 0.467 365 P HA 0.342 nan 4.420 nan 0.000 0.272 365 P C -0.626 176.514 177.300 -0.267 0.000 1.223 365 P CA -0.491 62.445 63.100 -0.273 0.000 0.784 365 P CB 0.594 31.934 31.700 -0.601 0.000 0.923 366 R N 1.883 122.243 120.500 -0.233 0.000 2.387 366 R HA 0.544 4.884 4.340 -0.000 0.000 0.314 366 R C -0.545 175.458 176.300 -0.495 0.000 0.958 366 R CA -0.374 55.483 56.100 -0.404 0.000 0.846 366 R CB 0.537 30.560 30.300 -0.463 0.000 1.147 366 R HN 0.454 nan 8.270 nan 0.000 0.447 367 I N 4.512 124.828 120.570 -0.423 0.000 2.354 367 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 367 I C -0.640 175.257 176.117 -0.366 0.000 0.989 367 I CA -0.634 60.506 61.300 -0.266 0.000 1.188 367 I CB 1.000 38.973 38.000 -0.045 0.000 1.342 367 I HN 0.377 nan 8.210 nan 0.000 0.457 368 F N 5.703 125.629 119.950 -0.040 0.000 2.421 368 F HA 0.498 5.025 4.527 -0.000 0.000 0.337 368 F C -0.273 175.442 175.800 -0.141 0.000 1.105 368 F CA -0.470 57.541 58.000 0.018 0.000 1.049 368 F CB 1.035 40.052 39.000 0.028 0.000 1.139 368 F HN 0.163 nan 8.300 nan 0.000 0.479 369 F N 1.992 122.067 119.950 0.208 0.000 2.495 369 F HA 0.728 5.255 4.527 -0.000 0.000 0.327 369 F C -0.158 175.697 175.800 0.092 0.000 1.103 369 F CA -0.864 57.209 58.000 0.122 0.000 0.949 369 F CB 2.105 41.154 39.000 0.081 0.000 1.142 369 F HN 0.292 nan 8.300 nan 0.000 0.457 370 R N 0.719 121.328 120.500 0.182 0.000 2.548 370 R HA 0.409 4.749 4.340 -0.000 0.000 0.280 370 R C -0.993 175.316 176.300 0.014 0.000 1.061 370 R CA -0.877 55.225 56.100 0.003 0.000 0.915 370 R CB 0.426 30.694 30.300 -0.053 0.000 1.210 370 R HN 0.748 nan 8.270 nan 0.000 0.442 371 H N 3.728 122.826 119.070 0.047 0.000 2.791 371 H HA -0.193 4.363 4.556 -0.000 0.000 0.302 371 H C -0.425 174.938 175.328 0.058 0.000 1.198 371 H CA 1.255 57.314 56.048 0.017 0.000 1.145 371 H CB -0.642 29.114 29.762 -0.011 0.000 1.385 371 H HN 0.727 nan 8.280 nan 0.000 0.409 372 K N -1.864 118.637 120.400 0.168 0.000 3.209 372 K HA -0.247 4.073 4.320 -0.000 0.000 0.289 372 K C -0.074 176.673 176.600 0.245 0.000 1.191 372 K CA 1.545 57.943 56.287 0.185 0.000 0.851 372 K CB -0.822 31.748 32.500 0.117 0.000 1.242 372 K HN 0.576 nan 8.250 nan 0.000 0.480 373 R N -0.022 120.624 120.500 0.244 0.000 2.837 373 R HA 0.521 4.861 4.340 -0.000 0.000 0.271 373 R C 0.194 176.501 176.300 0.011 0.000 0.993 373 R CA -1.077 55.120 56.100 0.160 0.000 0.931 373 R CB 1.316 31.668 30.300 0.086 0.000 1.206 373 R HN -0.027 nan 8.270 nan 0.000 0.474 374 I N 2.598 123.052 120.570 -0.193 0.000 2.517 374 I HA -0.057 4.113 4.170 -0.000 0.000 0.285 374 I C 1.180 177.171 176.117 -0.210 0.000 1.106 374 I CA 0.527 61.529 61.300 -0.496 0.000 1.402 374 I CB 0.833 38.563 38.000 -0.449 0.000 1.399 374 I HN 0.658 nan 8.210 nan 0.000 0.535 375 M N 5.059 124.562 119.600 -0.163 0.000 2.718 375 M HA 0.188 4.668 4.480 -0.000 0.000 0.259 375 M C 0.491 176.786 176.300 -0.009 0.000 1.240 375 M CA 1.154 56.431 55.300 -0.039 0.000 1.210 375 M CB 0.849 33.458 32.600 0.015 0.000 1.281 375 M HN 0.634 nan 8.290 nan 0.000 0.515 376 E N -0.246 119.987 120.200 0.055 0.000 2.407 376 E HA 0.405 4.755 4.350 -0.000 0.000 0.279 376 E C -1.867 174.877 176.600 0.239 0.000 1.012 376 E CA -0.611 55.865 56.400 0.128 0.000 0.800 376 E CB 2.837 32.597 29.700 0.100 0.000 1.276 376 E HN 0.017 nan 8.360 nan 0.000 0.452 377 V N 2.867 122.890 119.914 0.182 0.000 2.487 377 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 377 V C -0.436 175.782 176.094 0.206 0.000 1.028 377 V CA -0.607 61.792 62.300 0.164 0.000 0.860 377 V CB 1.689 33.593 31.823 0.135 0.000 0.991 377 V HN 0.559 nan 8.190 nan 0.000 0.427 378 R N 4.295 124.927 120.500 0.221 0.000 2.371 378 R HA 0.406 4.746 4.340 -0.000 0.000 0.312 378 R C -0.574 175.796 176.300 0.117 0.000 0.980 378 R CA -0.270 55.964 56.100 0.223 0.000 0.867 378 R CB 0.700 31.242 30.300 0.403 0.000 1.163 378 R HN 0.857 nan 8.270 nan 0.000 0.492 379 N N 2.945 121.712 118.700 0.112 0.000 2.511 379 N HA 0.181 4.921 4.740 -0.000 0.000 0.249 379 N C 0.617 176.198 175.510 0.119 0.000 0.971 379 N CA -0.148 52.957 53.050 0.092 0.000 0.938 379 N CB 1.574 40.134 38.487 0.122 0.000 1.131 379 N HN 0.687 nan 8.380 nan 0.000 0.505 380 A N 4.336 127.235 122.820 0.133 0.000 2.024 380 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 380 A C 1.020 178.718 177.584 0.190 0.000 1.164 380 A CA 0.986 53.129 52.037 0.176 0.000 0.643 380 A CB -0.567 18.582 19.000 0.248 0.000 0.806 380 A HN 0.766 nan 8.150 nan 0.000 0.451 381 I N 0.000 120.687 120.570 0.195 0.000 2.984 381 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 381 I CA 0.000 61.412 61.300 0.187 0.000 1.566 381 I CB 0.000 38.145 38.000 0.241 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494