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 2x0n_1_O DATA FIRST_RESID 1 DATA SEQUENCE TIKVGINGFG RIGRMVFQAL CDDGLLGNEI DVVAVVDMNT DARYFAYQMK DATA SEQUENCE YDSVHGKFKH SVSTTKSKPS VAKDDTLVVN GHRILCVKAQ RNPADLPWGK DATA SEQUENCE LGVEYVIEST GLFTVKSAAE GHLRGGARKV VISAPASGGA KTFVMGVNHN DATA SEQUENCE NYNPREQHVV SNASCTTNCL APLVHVLVKE GFGISTGLMT TVHSYTATQK DATA SEQUENCE TVDGVSVKDW RGGRAAALNI IPSTTGAAKA VGMVIPSTQG KLTGMAFRVP DATA SEQUENCE TADVSVVDLT FIATRDTSIK EIDAALKRAS KTYMKNILGY TDEELVSADF DATA SEQUENCE ISDSRSSIYD SKATLQNNLP NERRFFKIVS WYDNEWGYSH RVVDLVRHMA DATA SEQUENCE ARDRAAKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.680 174.700 -0.034 0.000 1.109 1 T CA 0.000 61.961 62.100 -0.232 0.000 1.349 1 T CB 0.000 68.603 68.868 -0.441 0.000 0.612 2 I N 1.109 121.661 120.570 -0.030 0.000 4.896 2 I HA -0.279 3.891 4.170 -0.001 0.000 0.038 2 I C -0.581 175.562 176.117 0.044 0.000 0.635 2 I CA 2.081 63.391 61.300 0.016 0.000 0.268 2 I CB -0.450 37.572 38.000 0.036 0.000 0.352 2 I HN 0.231 nan 8.210 nan 0.000 0.150 3 K N 1.950 122.405 120.400 0.092 0.000 2.110 3 K HA 0.470 4.790 4.320 -0.001 0.000 0.260 3 K C -1.260 175.379 176.600 0.065 0.000 1.126 3 K CA 0.167 56.498 56.287 0.074 0.000 1.005 3 K CB -0.014 32.520 32.500 0.055 0.000 1.336 3 K HN 0.251 nan 8.250 nan 0.000 0.369 4 V N 1.296 121.229 119.914 0.032 0.000 2.581 4 V HA 0.736 4.856 4.120 -0.001 0.000 0.303 4 V C 0.640 176.707 176.094 -0.045 0.000 1.041 4 V CA -1.000 61.294 62.300 -0.008 0.000 0.907 4 V CB 2.020 33.839 31.823 -0.007 0.000 0.994 4 V HN 0.695 nan 8.190 nan 0.000 0.442 5 G N 3.423 112.117 108.800 -0.177 0.000 2.524 5 G HA2 0.791 4.750 3.960 -0.001 0.000 0.310 5 G HA3 0.791 4.750 3.960 -0.001 0.000 0.310 5 G C -1.312 173.513 174.900 -0.125 0.000 1.279 5 G CA -0.583 44.406 45.100 -0.184 0.000 0.974 5 G HN 0.569 nan 8.290 nan 0.000 0.484 6 I N 1.661 122.287 120.570 0.094 0.000 2.436 6 I HA 0.273 4.443 4.170 -0.001 0.000 0.289 6 I C -0.856 175.411 176.117 0.250 0.000 1.010 6 I CA -0.922 60.464 61.300 0.143 0.000 1.098 6 I CB 2.283 40.414 38.000 0.218 0.000 1.266 6 I HN 0.322 nan 8.210 nan 0.000 0.434 7 N N 5.499 124.321 118.700 0.204 0.000 2.621 7 N HA 0.444 5.183 4.740 -0.001 0.000 0.237 7 N C -0.380 175.265 175.510 0.225 0.000 0.997 7 N CA 0.063 53.273 53.050 0.267 0.000 0.918 7 N CB 1.489 40.158 38.487 0.302 0.000 1.122 7 N HN 0.930 nan 8.380 nan 0.000 0.510 8 G N 2.886 111.835 108.800 0.248 0.000 3.373 8 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.685 8 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.685 8 G C -0.984 174.051 174.900 0.225 0.000 1.166 8 G CA -0.843 44.389 45.100 0.220 0.000 1.063 8 G HN 0.466 nan 8.290 nan 0.000 0.481 9 F N 3.259 123.244 119.950 0.059 0.000 2.611 9 F HA 0.585 5.111 4.527 -0.001 0.000 0.321 9 F C 0.863 176.608 175.800 -0.092 0.000 1.208 9 F CA 0.194 58.193 58.000 -0.002 0.000 1.249 9 F CB 0.560 39.587 39.000 0.044 0.000 1.514 9 F HN 0.765 nan 8.300 nan 0.000 0.561 10 G N 1.954 110.666 108.800 -0.146 0.000 2.701 10 G HA2 0.419 4.378 3.960 -0.001 0.000 0.300 10 G HA3 0.419 4.378 3.960 -0.001 0.000 0.300 10 G C -0.035 174.789 174.900 -0.126 0.000 1.410 10 G CA -0.676 44.336 45.100 -0.147 0.000 1.014 10 G HN 0.281 nan 8.290 nan 0.000 0.509 11 R N 0.304 120.730 120.500 -0.123 0.000 1.369 11 R HA -0.305 4.035 4.340 -0.001 0.000 0.056 11 R C 1.780 178.043 176.300 -0.062 0.000 0.958 11 R CA 2.314 58.383 56.100 -0.052 0.000 1.206 11 R CB -1.411 28.901 30.300 0.021 0.000 0.475 11 R HN 0.510 nan 8.270 nan 0.000 0.479 12 I N 0.148 120.699 120.570 -0.031 0.000 2.110 12 I HA -0.113 4.057 4.170 -0.001 0.000 0.236 12 I C 2.720 178.786 176.117 -0.085 0.000 1.068 12 I CA 2.103 63.398 61.300 -0.008 0.000 1.333 12 I CB -1.948 36.090 38.000 0.063 0.000 1.054 12 I HN 0.578 nan 8.210 nan 0.000 0.402 13 G N 0.772 109.509 108.800 -0.105 0.000 2.503 13 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.221 13 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.221 13 G C 1.929 176.588 174.900 -0.402 0.000 1.131 13 G CA 0.548 45.546 45.100 -0.171 0.000 0.756 13 G HN 0.312 nan 8.290 nan 0.000 0.572 14 R N -0.888 119.297 120.500 -0.525 0.000 2.057 14 R HA 0.042 4.382 4.340 -0.001 0.000 0.229 14 R C 2.668 178.787 176.300 -0.302 0.000 1.136 14 R CA 1.200 56.935 56.100 -0.607 0.000 0.952 14 R CB -0.333 29.662 30.300 -0.510 0.000 0.848 14 R HN 0.272 nan 8.270 nan 0.000 0.430 15 M N 0.337 119.804 119.600 -0.223 0.000 2.358 15 M HA -0.097 4.382 4.480 -0.001 0.000 0.264 15 M C 2.170 178.275 176.300 -0.325 0.000 1.064 15 M CA 1.162 56.307 55.300 -0.258 0.000 1.093 15 M CB -0.593 31.892 32.600 -0.193 0.000 1.401 15 M HN -0.033 nan 8.290 nan 0.000 0.440 16 V N -0.848 118.932 119.914 -0.224 0.000 2.535 16 V HA -0.186 3.934 4.120 -0.001 0.000 0.246 16 V C 2.115 178.104 176.094 -0.176 0.000 1.045 16 V CA 0.996 63.164 62.300 -0.219 0.000 1.058 16 V CB -0.798 30.948 31.823 -0.128 0.000 0.689 16 V HN 0.273 nan 8.190 nan 0.000 0.461 17 F N 1.312 121.127 119.950 -0.226 0.000 2.060 17 F HA -0.229 4.298 4.527 -0.001 0.000 0.295 17 F C 2.644 178.337 175.800 -0.178 0.000 1.120 17 F CA 2.412 60.324 58.000 -0.146 0.000 1.205 17 F CB -0.392 38.583 39.000 -0.042 0.000 0.986 17 F HN 0.141 nan 8.300 nan 0.000 0.470 18 Q N 0.672 120.414 119.800 -0.096 0.000 2.077 18 Q HA -0.258 4.082 4.340 -0.001 0.000 0.206 18 Q C 2.244 178.073 176.000 -0.286 0.000 0.989 18 Q CA 2.273 57.998 55.803 -0.131 0.000 0.853 18 Q CB -0.589 28.110 28.738 -0.065 0.000 0.907 18 Q HN 0.529 nan 8.270 nan 0.000 0.418 19 A N 0.988 123.514 122.820 -0.491 0.000 1.859 19 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 19 A C 2.073 179.374 177.584 -0.471 0.000 1.209 19 A CA 2.284 53.901 52.037 -0.699 0.000 0.639 19 A CB -1.321 17.053 19.000 -1.043 0.000 0.835 19 A HN 0.647 nan 8.150 nan 0.000 0.450 20 L N -1.521 119.437 121.223 -0.442 0.000 2.191 20 L HA -0.097 4.242 4.340 -0.001 0.000 0.212 20 L C 2.385 179.035 176.870 -0.366 0.000 1.103 20 L CA 1.832 56.452 54.840 -0.367 0.000 0.769 20 L CB -1.839 40.014 42.059 -0.344 0.000 0.908 20 L HN 0.431 nan 8.230 nan 0.000 0.438 21 C N 0.386 119.419 119.300 -0.444 0.000 2.508 21 C HA -0.104 4.356 4.460 -0.001 0.000 0.280 21 C C 2.573 177.434 174.990 -0.215 0.000 1.262 21 C CA 1.094 59.860 59.018 -0.421 0.000 1.706 21 C CB -0.819 26.616 27.740 -0.508 0.000 2.078 21 C HN 0.674 nan 8.230 nan 0.000 0.480 22 D N 0.651 121.001 120.400 -0.082 0.000 2.133 22 D HA -0.131 4.509 4.640 -0.001 0.000 0.195 22 D C 1.414 177.735 176.300 0.034 0.000 0.997 22 D CA 1.594 55.644 54.000 0.084 0.000 0.840 22 D CB -0.609 40.287 40.800 0.161 0.000 0.947 22 D HN 0.552 nan 8.370 nan 0.000 0.452 23 D N -0.342 120.037 120.400 -0.036 0.000 2.378 23 D HA 0.099 4.739 4.640 -0.001 0.000 0.227 23 D C 0.771 177.040 176.300 -0.051 0.000 1.012 23 D CA 0.602 54.585 54.000 -0.028 0.000 0.905 23 D CB -0.120 40.647 40.800 -0.056 0.000 0.895 23 D HN 0.238 nan 8.370 nan 0.000 0.532 24 G N 0.785 109.540 108.800 -0.074 0.000 2.415 24 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.283 24 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.283 24 G C 0.401 175.240 174.900 -0.101 0.000 1.014 24 G CA 0.016 45.071 45.100 -0.076 0.000 1.323 24 G HN 0.363 nan 8.290 nan 0.000 0.502 25 L N 0.112 121.242 121.223 -0.155 0.000 3.327 25 L HA 0.369 4.709 4.340 -0.001 0.000 0.299 25 L C 0.891 177.654 176.870 -0.179 0.000 1.201 25 L CA -0.320 54.431 54.840 -0.147 0.000 1.059 25 L CB 0.450 42.416 42.059 -0.154 0.000 1.488 25 L HN 0.399 nan 8.230 nan 0.000 0.609 26 L N 1.821 122.887 121.223 -0.263 0.000 2.385 26 L HA 0.526 4.866 4.340 -0.001 0.000 0.281 26 L C 1.179 177.826 176.870 -0.372 0.000 1.106 26 L CA 0.819 55.448 54.840 -0.352 0.000 0.856 26 L CB 0.030 41.784 42.059 -0.509 0.000 1.186 26 L HN 0.331 nan 8.230 nan 0.000 0.453 27 G N 3.412 112.129 108.800 -0.138 0.000 2.136 27 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.242 27 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.242 27 G C 0.505 175.474 174.900 0.115 0.000 0.989 27 G CA 0.529 45.712 45.100 0.138 0.000 0.682 27 G HN 0.701 nan 8.290 nan 0.000 0.522 28 N N -0.713 117.996 118.700 0.016 0.000 2.325 28 N HA 0.234 4.973 4.740 -0.001 0.000 0.220 28 N C 1.370 176.874 175.510 -0.009 0.000 1.176 28 N CA 0.873 53.930 53.050 0.012 0.000 0.861 28 N CB 0.293 38.778 38.487 -0.003 0.000 1.230 28 N HN 0.472 nan 8.380 nan 0.000 0.479 29 E N -0.204 119.976 120.200 -0.032 0.000 3.293 29 E HA 0.328 4.677 4.350 -0.001 0.000 0.218 29 E C -0.256 176.310 176.600 -0.057 0.000 1.112 29 E CA 0.098 56.470 56.400 -0.047 0.000 1.642 29 E CB 1.450 31.111 29.700 -0.066 0.000 1.630 29 E HN 0.037 nan 8.360 nan 0.000 0.820 30 I N 1.842 122.365 120.570 -0.078 0.000 2.493 30 I HA 0.329 4.499 4.170 -0.001 0.000 0.298 30 I C -0.837 175.250 176.117 -0.050 0.000 0.998 30 I CA -0.725 60.528 61.300 -0.079 0.000 1.137 30 I CB 1.573 39.500 38.000 -0.122 0.000 1.310 30 I HN -0.093 nan 8.210 nan 0.000 0.445 31 D N 4.965 125.359 120.400 -0.009 0.000 2.440 31 D HA 0.282 4.921 4.640 -0.001 0.000 0.252 31 D C -0.860 175.471 176.300 0.051 0.000 1.180 31 D CA -0.308 53.713 54.000 0.035 0.000 0.894 31 D CB 1.647 42.479 40.800 0.053 0.000 1.111 31 D HN 0.079 nan 8.370 nan 0.000 0.544 32 V N 4.629 124.588 119.914 0.075 0.000 2.415 32 V HA 0.081 4.200 4.120 -0.001 0.000 0.267 32 V C 1.484 177.660 176.094 0.137 0.000 1.042 32 V CA -0.211 62.170 62.300 0.135 0.000 1.000 32 V CB 1.103 33.091 31.823 0.274 0.000 1.015 32 V HN 0.435 nan 8.190 nan 0.000 0.478 33 V N 4.429 124.410 119.914 0.111 0.000 2.326 33 V HA 0.310 4.429 4.120 -0.001 0.000 0.238 33 V C 0.951 177.105 176.094 0.100 0.000 1.038 33 V CA 1.579 63.941 62.300 0.103 0.000 1.032 33 V CB 0.237 32.122 31.823 0.103 0.000 0.675 33 V HN 0.894 nan 8.190 nan 0.000 0.467 34 A N -0.412 122.486 122.820 0.130 0.000 2.469 34 A HA 0.748 5.068 4.320 -0.001 0.000 0.299 34 A C -0.821 176.841 177.584 0.131 0.000 1.098 34 A CA -0.098 52.004 52.037 0.109 0.000 0.737 34 A CB 1.976 21.069 19.000 0.155 0.000 1.312 34 A HN 0.488 nan 8.150 nan 0.000 0.414 35 V N -1.297 118.638 119.914 0.035 0.000 3.204 35 V HA 0.963 5.083 4.120 -0.001 0.000 0.316 35 V C -0.212 175.941 176.094 0.099 0.000 1.160 35 V CA -0.383 61.974 62.300 0.095 0.000 1.044 35 V CB 1.250 33.031 31.823 -0.070 0.000 1.136 35 V HN 2.183 nan 8.190 nan 0.000 0.455 36 V N 0.072 120.105 119.914 0.198 0.000 2.852 36 V HA 0.864 4.984 4.120 -0.001 0.000 0.300 36 V C -1.566 174.680 176.094 0.254 0.000 1.205 36 V CA 0.156 62.558 62.300 0.170 0.000 0.940 36 V CB 1.395 33.289 31.823 0.119 0.000 1.047 36 V HN 1.334 nan 8.190 nan 0.000 0.429 37 D N 3.489 124.052 120.400 0.272 0.000 2.921 37 D HA 0.487 5.127 4.640 -0.001 0.000 0.329 37 D C 0.246 176.676 176.300 0.216 0.000 1.293 37 D CA -0.587 53.572 54.000 0.266 0.000 0.964 37 D CB 1.538 42.511 40.800 0.287 0.000 1.435 37 D HN 0.595 nan 8.370 nan 0.000 0.548 38 M N 1.783 121.492 119.600 0.182 0.000 3.201 38 M HA 0.181 4.660 4.480 -0.001 0.000 0.194 38 M C -0.222 176.179 176.300 0.169 0.000 1.313 38 M CA 0.390 55.779 55.300 0.148 0.000 1.332 38 M CB -1.933 30.741 32.600 0.123 0.000 1.542 38 M HN 0.368 nan 8.290 nan 0.000 0.428 39 N N -0.445 118.380 118.700 0.209 0.000 3.501 39 N HA 0.042 4.782 4.740 -0.001 0.000 0.275 39 N C -0.575 175.056 175.510 0.201 0.000 1.320 39 N CA -0.146 53.027 53.050 0.206 0.000 0.776 39 N CB 0.339 38.974 38.487 0.247 0.000 1.623 39 N HN -0.020 nan 8.380 nan 0.000 0.377 40 T N -3.632 110.998 114.554 0.127 0.000 3.407 40 T HA 0.176 4.525 4.350 -0.001 0.000 0.308 40 T C -0.684 173.988 174.700 -0.048 0.000 0.919 40 T CA -0.220 61.853 62.100 -0.045 0.000 0.960 40 T CB 0.077 68.910 68.868 -0.058 0.000 1.193 40 T HN 0.490 nan 8.240 nan 0.000 0.568 41 D N 2.356 122.820 120.400 0.108 0.000 2.348 41 D HA 0.480 5.120 4.640 -0.001 0.000 0.259 41 D C 1.343 177.739 176.300 0.160 0.000 1.296 41 D CA -0.109 53.968 54.000 0.127 0.000 0.931 41 D CB 0.966 41.876 40.800 0.182 0.000 1.067 41 D HN 0.342 nan 8.370 nan 0.000 0.503 42 A N 5.318 128.128 122.820 -0.016 0.000 2.172 42 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 42 A C 1.999 179.659 177.584 0.126 0.000 1.154 42 A CA 0.714 52.691 52.037 -0.099 0.000 0.701 42 A CB -0.064 18.842 19.000 -0.157 0.000 0.789 42 A HN 0.555 nan 8.150 nan 0.000 0.465 43 R N -1.953 118.659 120.500 0.187 0.000 2.100 43 R HA -0.043 4.297 4.340 -0.001 0.000 0.220 43 R C 1.929 178.442 176.300 0.355 0.000 1.091 43 R CA 1.150 57.383 56.100 0.222 0.000 0.986 43 R CB -0.752 29.642 30.300 0.157 0.000 0.888 43 R HN 0.559 nan 8.270 nan 0.000 0.444 44 Y N 1.470 121.916 120.300 0.244 0.000 2.224 44 Y HA -0.145 4.404 4.550 -0.001 0.000 0.289 44 Y C 1.875 177.956 175.900 0.301 0.000 1.146 44 Y CA 0.621 58.882 58.100 0.267 0.000 1.182 44 Y CB -0.515 38.064 38.460 0.198 0.000 0.983 44 Y HN -0.158 nan 8.280 nan 0.000 0.524 45 F N -0.304 119.693 119.950 0.079 0.000 2.134 45 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 45 F C 2.620 178.426 175.800 0.009 0.000 1.097 45 F CA 1.574 59.545 58.000 -0.049 0.000 1.264 45 F CB -1.046 37.847 39.000 -0.178 0.000 1.001 45 F HN 0.092 nan 8.300 nan 0.000 0.479 46 A N -1.159 121.823 122.820 0.269 0.000 1.930 46 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 46 A C 2.046 179.765 177.584 0.226 0.000 1.175 46 A CA 1.447 53.608 52.037 0.205 0.000 0.627 46 A CB -1.350 17.773 19.000 0.205 0.000 0.815 46 A HN 0.490 nan 8.150 nan 0.000 0.443 47 Y N 0.661 121.066 120.300 0.175 0.000 2.114 47 Y HA -0.225 4.325 4.550 -0.001 0.000 0.284 47 Y C 2.468 178.457 175.900 0.148 0.000 1.143 47 Y CA 2.211 60.446 58.100 0.226 0.000 1.135 47 Y CB -0.587 38.044 38.460 0.285 0.000 0.980 47 Y HN 0.421 nan 8.280 nan 0.000 0.499 48 Q N -0.555 119.170 119.800 -0.126 0.000 2.197 48 Q HA -0.260 4.079 4.340 -0.001 0.000 0.207 48 Q C 2.380 178.266 176.000 -0.190 0.000 0.984 48 Q CA 1.956 57.597 55.803 -0.269 0.000 0.869 48 Q CB -0.218 28.331 28.738 -0.314 0.000 0.906 48 Q HN 0.588 nan 8.270 nan 0.000 0.426 49 M N -0.134 119.395 119.600 -0.118 0.000 2.334 49 M HA -0.077 4.403 4.480 -0.001 0.000 0.266 49 M C 1.494 177.646 176.300 -0.247 0.000 1.082 49 M CA 1.104 56.277 55.300 -0.211 0.000 1.141 49 M CB 0.320 32.808 32.600 -0.186 0.000 1.380 49 M HN -0.028 nan 8.290 nan 0.000 0.440 50 K N -0.875 119.439 120.400 -0.144 0.000 2.186 50 K HA -0.011 4.309 4.320 -0.001 0.000 0.202 50 K C -0.496 175.827 176.600 -0.462 0.000 1.052 50 K CA 0.717 56.870 56.287 -0.224 0.000 0.965 50 K CB 0.349 32.670 32.500 -0.298 0.000 0.746 50 K HN 0.206 nan 8.250 nan 0.000 0.457 51 Y N 0.365 120.612 120.300 -0.087 0.000 2.350 51 Y HA 0.283 4.832 4.550 -0.001 0.000 0.338 51 Y C -0.584 175.255 175.900 -0.101 0.000 0.961 51 Y CA -1.315 56.739 58.100 -0.078 0.000 1.100 51 Y CB 1.612 40.000 38.460 -0.120 0.000 1.179 51 Y HN -0.113 nan 8.280 nan 0.000 0.454 52 D N 1.166 121.633 120.400 0.113 0.000 2.757 52 D HA 0.206 4.845 4.640 -0.001 0.000 0.249 52 D C 0.050 176.396 176.300 0.077 0.000 1.168 52 D CA -0.183 53.866 54.000 0.082 0.000 0.870 52 D CB 2.257 43.131 40.800 0.123 0.000 1.411 52 D HN 0.558 nan 8.370 nan 0.000 0.525 53 S N 1.718 117.449 115.700 0.051 0.000 2.383 53 S HA -0.104 4.366 4.470 -0.001 0.000 0.229 53 S C 1.716 176.310 174.600 -0.011 0.000 1.030 53 S CA 0.819 59.038 58.200 0.031 0.000 1.002 53 S CB 0.304 63.525 63.200 0.034 0.000 0.829 53 S HN 0.457 nan 8.310 nan 0.000 0.467 54 V N 0.296 120.180 119.914 -0.051 0.000 2.490 54 V HA 0.025 4.145 4.120 -0.001 0.000 0.238 54 V C 1.902 177.835 176.094 -0.269 0.000 1.056 54 V CA 0.887 63.067 62.300 -0.199 0.000 1.075 54 V CB -0.408 31.216 31.823 -0.331 0.000 0.746 54 V HN 0.482 nan 8.190 nan 0.000 0.479 55 H N 0.148 119.204 119.070 -0.024 0.000 2.482 55 H HA 0.331 4.887 4.556 -0.000 0.000 0.286 55 H C 1.217 176.512 175.328 -0.055 0.000 1.017 55 H CA 1.196 57.190 56.048 -0.091 0.000 1.322 55 H CB 0.371 30.094 29.762 -0.065 0.000 1.426 55 H HN 0.529 nan 8.280 nan 0.000 0.546 56 G N 0.654 109.516 108.800 0.103 0.000 2.409 56 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.421 56 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.421 56 G C -1.112 173.861 174.900 0.122 0.000 1.259 56 G CA -0.858 44.295 45.100 0.089 0.000 1.011 56 G HN 0.140 nan 8.290 nan 0.000 0.497 57 K N -0.259 120.201 120.400 0.100 0.000 2.234 57 K HA 0.464 4.784 4.320 -0.001 0.000 0.282 57 K C -0.133 176.557 176.600 0.149 0.000 1.039 57 K CA -0.531 55.799 56.287 0.072 0.000 0.928 57 K CB 1.144 33.666 32.500 0.037 0.000 1.039 57 K HN 0.354 nan 8.250 nan 0.000 0.470 58 F N 3.099 123.025 119.950 -0.039 0.000 2.608 58 F HA -0.067 4.459 4.527 -0.001 0.000 0.380 58 F C 0.827 176.650 175.800 0.037 0.000 1.083 58 F CA 0.050 58.078 58.000 0.047 0.000 1.266 58 F CB 0.503 39.534 39.000 0.052 0.000 1.076 58 F HN 0.317 nan 8.300 nan 0.000 0.574 59 K N 6.096 126.330 120.400 -0.275 0.000 2.827 59 K HA 0.150 4.470 4.320 -0.001 0.000 0.222 59 K C -0.452 175.633 176.600 -0.858 0.000 1.114 59 K CA 0.128 56.155 56.287 -0.432 0.000 1.206 59 K CB -0.495 31.808 32.500 -0.328 0.000 1.035 59 K HN 0.627 nan 8.250 nan 0.000 0.464 60 H N -1.198 117.430 119.070 -0.737 0.000 2.990 60 H HA 0.205 4.761 4.556 -0.000 0.000 0.343 60 H C -0.410 174.788 175.328 -0.217 0.000 1.270 60 H CA -0.795 54.936 56.048 -0.529 0.000 1.118 60 H CB 1.801 31.122 29.762 -0.736 0.000 1.861 60 H HN 0.021 nan 8.280 nan 0.000 0.544 61 S N 0.928 116.675 115.700 0.078 0.000 2.489 61 S HA 0.419 4.889 4.470 -0.001 0.000 0.277 61 S C 0.034 174.758 174.600 0.207 0.000 1.230 61 S CA -0.753 57.520 58.200 0.121 0.000 1.053 61 S CB 0.577 63.831 63.200 0.090 0.000 0.955 61 S HN 0.330 nan 8.310 nan 0.000 0.488 62 V N 2.487 122.533 119.914 0.221 0.000 2.384 62 V HA 0.718 4.837 4.120 -0.001 0.000 0.287 62 V C 0.236 176.426 176.094 0.161 0.000 1.020 62 V CA -0.569 61.869 62.300 0.230 0.000 0.850 62 V CB 1.022 33.001 31.823 0.260 0.000 0.987 62 V HN 0.952 nan 8.190 nan 0.000 0.436 63 S N 2.953 118.734 115.700 0.135 0.000 2.671 63 S HA 0.914 5.384 4.470 -0.001 0.000 0.299 63 S C -0.232 174.415 174.600 0.078 0.000 1.116 63 S CA -0.126 58.135 58.200 0.101 0.000 0.912 63 S CB 2.217 65.468 63.200 0.085 0.000 1.130 63 S HN 1.048 nan 8.310 nan 0.000 0.501 64 T N -0.311 114.280 114.554 0.061 0.000 2.906 64 T HA 0.878 5.228 4.350 -0.001 0.000 0.295 64 T C -0.732 173.982 174.700 0.023 0.000 1.075 64 T CA -0.552 61.569 62.100 0.036 0.000 1.005 64 T CB 1.526 70.420 68.868 0.043 0.000 1.136 64 T HN 0.597 nan 8.240 nan 0.000 0.498 65 T N 0.519 115.075 114.554 0.003 0.000 2.700 65 T HA 0.521 4.870 4.350 -0.001 0.000 0.307 65 T C -1.696 172.995 174.700 -0.015 0.000 1.580 65 T CA -1.286 60.814 62.100 0.000 0.000 0.992 65 T CB 1.551 70.422 68.868 0.005 0.000 1.577 65 T HN 1.001 nan 8.240 nan 0.000 0.496 66 K N 0.223 120.615 120.400 -0.012 0.000 2.244 66 K HA 0.707 5.027 4.320 -0.001 0.000 0.260 66 K C 1.286 177.875 176.600 -0.019 0.000 0.951 66 K CA -0.636 55.639 56.287 -0.020 0.000 0.826 66 K CB 1.695 34.187 32.500 -0.014 0.000 1.108 66 K HN 0.547 nan 8.250 nan 0.000 0.433 67 S N 3.288 118.973 115.700 -0.026 0.000 2.444 67 S HA -0.276 4.194 4.470 -0.001 0.000 0.225 67 S C 0.425 175.016 174.600 -0.015 0.000 1.042 67 S CA 1.125 59.313 58.200 -0.021 0.000 1.132 67 S CB -0.728 62.456 63.200 -0.027 0.000 1.099 67 S HN 0.803 nan 8.310 nan 0.000 0.417 68 K N 1.168 121.559 120.400 -0.016 0.000 2.208 68 K HA 0.584 4.904 4.320 -0.001 0.000 0.247 68 K C -3.034 173.559 176.600 -0.011 0.000 0.953 68 K CA -2.316 53.964 56.287 -0.012 0.000 0.837 68 K CB 1.664 34.157 32.500 -0.012 0.000 1.131 68 K HN 0.016 nan 8.250 nan 0.000 0.431 69 P HA 0.015 nan 4.420 nan 0.000 0.255 69 P C -0.577 176.719 177.300 -0.006 0.000 1.427 69 P CA -0.073 63.023 63.100 -0.006 0.000 0.863 69 P CB -0.069 31.628 31.700 -0.004 0.000 1.444 70 S N -2.109 113.587 115.700 -0.008 0.000 2.422 70 S HA 0.290 4.759 4.470 -0.001 0.000 0.226 70 S C 0.570 175.165 174.600 -0.009 0.000 1.242 70 S CA -0.408 57.787 58.200 -0.008 0.000 1.231 70 S CB -0.221 62.974 63.200 -0.007 0.000 1.067 70 S HN -0.112 nan 8.310 nan 0.000 0.462 71 V N 0.091 119.999 119.914 -0.010 0.000 3.307 71 V HA 0.534 4.654 4.120 -0.001 0.000 0.244 71 V C 1.692 177.779 176.094 -0.011 0.000 1.196 71 V CA 1.198 63.490 62.300 -0.013 0.000 1.132 71 V CB 0.333 32.146 31.823 -0.017 0.000 0.875 71 V HN 0.951 nan 8.190 nan 0.000 0.468 72 A N 0.434 123.249 122.820 -0.007 0.000 1.392 72 A HA -0.210 4.110 4.320 -0.001 0.000 0.209 72 A C 0.508 178.090 177.584 -0.003 0.000 0.559 72 A CA 0.922 52.956 52.037 -0.005 0.000 1.129 72 A CB -1.172 17.826 19.000 -0.005 0.000 1.456 72 A HN 0.519 nan 8.150 nan 0.000 0.719 73 K N 1.184 121.581 120.400 -0.004 0.000 2.471 73 K HA 0.549 4.869 4.320 -0.001 0.000 0.252 73 K C -1.616 174.979 176.600 -0.009 0.000 0.938 73 K CA -0.841 55.445 56.287 -0.001 0.000 0.796 73 K CB 1.693 34.197 32.500 0.007 0.000 1.161 73 K HN 0.262 nan 8.250 nan 0.000 0.425 74 D N 3.085 123.482 120.400 -0.005 0.000 3.041 74 D HA -0.164 4.476 4.640 -0.001 0.000 0.207 74 D C 0.323 176.597 176.300 -0.044 0.000 1.077 74 D CA 1.405 55.395 54.000 -0.016 0.000 0.782 74 D CB 0.303 41.103 40.800 -0.000 0.000 1.169 74 D HN 0.784 nan 8.370 nan 0.000 0.517 75 D N -1.230 119.130 120.400 -0.066 0.000 2.594 75 D HA 0.006 4.646 4.640 -0.001 0.000 0.256 75 D C -0.456 175.757 176.300 -0.145 0.000 1.393 75 D CA -0.376 53.554 54.000 -0.116 0.000 0.797 75 D CB -0.237 40.506 40.800 -0.095 0.000 1.110 75 D HN 0.257 nan 8.370 nan 0.000 0.495 76 T N -0.983 113.504 114.554 -0.111 0.000 2.841 76 T HA 0.509 4.858 4.350 -0.001 0.000 0.285 76 T C -0.248 174.395 174.700 -0.094 0.000 0.991 76 T CA -0.895 61.142 62.100 -0.105 0.000 0.966 76 T CB 1.709 70.545 68.868 -0.054 0.000 0.962 76 T HN -0.086 nan 8.240 nan 0.000 0.438 77 L N 3.218 124.364 121.223 -0.128 0.000 2.452 77 L HA 0.502 4.841 4.340 -0.001 0.000 0.267 77 L C -0.010 176.865 176.870 0.009 0.000 1.188 77 L CA -0.321 54.476 54.840 -0.072 0.000 0.821 77 L CB 1.293 43.274 42.059 -0.130 0.000 1.102 77 L HN 0.725 nan 8.230 nan 0.000 0.470 78 V N 3.678 123.629 119.914 0.062 0.000 2.538 78 V HA 0.215 4.334 4.120 -0.001 0.000 0.265 78 V C -0.272 175.918 176.094 0.160 0.000 0.977 78 V CA -0.716 61.645 62.300 0.102 0.000 0.852 78 V CB 1.523 33.390 31.823 0.073 0.000 1.058 78 V HN 0.413 nan 8.190 nan 0.000 0.462 79 V N 3.626 123.675 119.914 0.225 0.000 2.385 79 V HA 0.358 4.478 4.120 -0.001 0.000 0.269 79 V C 1.292 177.546 176.094 0.267 0.000 1.043 79 V CA -0.323 62.152 62.300 0.292 0.000 0.906 79 V CB 0.966 33.051 31.823 0.437 0.000 0.995 79 V HN 0.994 nan 8.190 nan 0.000 0.467 80 N N 3.812 122.648 118.700 0.225 0.000 2.708 80 N HA -0.262 4.477 4.740 -0.001 0.000 0.251 80 N C 1.152 176.816 175.510 0.256 0.000 1.017 80 N CA 1.287 54.462 53.050 0.207 0.000 0.742 80 N CB -0.781 37.813 38.487 0.179 0.000 0.943 80 N HN 1.446 nan 8.380 nan 0.000 0.539 81 G N -1.200 107.711 108.800 0.185 0.000 2.234 81 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.235 81 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.235 81 G C -0.098 174.804 174.900 0.003 0.000 0.997 81 G CA 0.561 45.710 45.100 0.081 0.000 0.623 81 G HN 0.717 nan 8.290 nan 0.000 0.514 82 H N 0.307 119.419 119.070 0.069 0.000 2.467 82 H HA 0.717 5.272 4.556 -0.001 0.000 0.331 82 H C 0.597 175.970 175.328 0.074 0.000 1.120 82 H CA -0.320 55.770 56.048 0.069 0.000 1.270 82 H CB 0.774 30.582 29.762 0.077 0.000 1.466 82 H HN 0.224 nan 8.280 nan 0.000 0.504 83 R N 2.917 123.500 120.500 0.138 0.000 2.233 83 R HA 0.329 4.668 4.340 -0.001 0.000 0.334 83 R C -0.671 175.676 176.300 0.079 0.000 1.037 83 R CA -0.464 55.686 56.100 0.082 0.000 0.920 83 R CB 0.295 30.617 30.300 0.036 0.000 1.137 83 R HN 0.471 nan 8.270 nan 0.000 0.492 84 I N 3.399 124.005 120.570 0.059 0.000 2.385 84 I HA 0.186 4.356 4.170 -0.001 0.000 0.294 84 I C -0.220 175.860 176.117 -0.061 0.000 0.988 84 I CA -0.832 60.479 61.300 0.018 0.000 1.265 84 I CB 1.256 39.249 38.000 -0.011 0.000 1.388 84 I HN 0.319 nan 8.210 nan 0.000 0.480 85 L N 7.154 128.346 121.223 -0.053 0.000 2.257 85 L HA 0.421 4.761 4.340 -0.001 0.000 0.290 85 L C -0.441 176.332 176.870 -0.160 0.000 1.044 85 L CA -0.027 54.760 54.840 -0.089 0.000 0.810 85 L CB 0.385 42.422 42.059 -0.037 0.000 1.193 85 L HN 0.681 nan 8.230 nan 0.000 0.425 86 C N 4.914 124.051 119.300 -0.272 0.000 2.648 86 C HA 0.403 4.863 4.460 -0.001 0.000 0.415 86 C C 0.603 175.459 174.990 -0.223 0.000 1.366 86 C CA -0.666 58.115 59.018 -0.394 0.000 1.756 86 C CB -0.836 26.533 27.740 -0.618 0.000 2.549 86 C HN 0.630 nan 8.230 nan 0.000 0.597 87 V N 3.419 123.237 119.914 -0.159 0.000 2.960 87 V HA 0.499 4.618 4.120 -0.001 0.000 0.315 87 V C -0.159 175.902 176.094 -0.056 0.000 1.087 87 V CA -0.847 61.396 62.300 -0.094 0.000 0.982 87 V CB 2.183 33.957 31.823 -0.081 0.000 1.039 87 V HN 0.709 nan 8.190 nan 0.000 0.437 88 K N 2.646 123.013 120.400 -0.054 0.000 2.227 88 K HA 0.648 4.967 4.320 -0.001 0.000 0.280 88 K C 0.062 176.655 176.600 -0.011 0.000 1.041 88 K CA 0.012 56.288 56.287 -0.018 0.000 0.905 88 K CB 0.808 33.294 32.500 -0.024 0.000 1.068 88 K HN 0.903 nan 8.250 nan 0.000 0.470 89 A N 4.544 127.387 122.820 0.038 0.000 2.587 89 A HA 0.063 4.383 4.320 -0.001 0.000 0.233 89 A C -0.322 177.275 177.584 0.022 0.000 1.049 89 A CA 0.383 52.452 52.037 0.052 0.000 0.754 89 A CB 0.012 19.069 19.000 0.094 0.000 0.977 89 A HN 0.712 nan 8.150 nan 0.000 0.509 90 Q N 0.641 120.449 119.800 0.014 0.000 2.348 90 Q HA 0.359 4.699 4.340 -0.001 0.000 0.271 90 Q C 0.507 176.552 176.000 0.075 0.000 1.067 90 Q CA -0.700 55.105 55.803 0.004 0.000 0.839 90 Q CB 1.821 30.515 28.738 -0.072 0.000 1.354 90 Q HN 0.829 nan 8.270 nan 0.000 0.447 91 R N 0.373 120.921 120.500 0.079 0.000 2.240 91 R HA 0.101 4.440 4.340 -0.001 0.000 0.203 91 R C 0.492 176.911 176.300 0.198 0.000 1.011 91 R CA 0.375 56.555 56.100 0.133 0.000 1.007 91 R CB 0.424 30.771 30.300 0.078 0.000 0.911 91 R HN 0.412 nan 8.270 nan 0.000 0.468 92 N N -0.100 118.671 118.700 0.118 0.000 2.397 92 N HA 0.132 4.872 4.740 -0.001 0.000 0.291 92 N C -2.590 172.877 175.510 -0.073 0.000 1.065 92 N CA -1.706 51.409 53.050 0.108 0.000 0.884 92 N CB 2.441 40.968 38.487 0.066 0.000 1.551 92 N HN -0.284 nan 8.380 nan 0.000 0.487 93 P HA 0.141 nan 4.420 nan 0.000 0.236 93 P C 0.864 177.945 177.300 -0.366 0.000 1.177 93 P CA 0.364 63.155 63.100 -0.515 0.000 0.773 93 P CB 0.242 31.360 31.700 -0.969 0.000 0.878 94 A N 0.127 122.835 122.820 -0.187 0.000 2.067 94 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 94 A C 1.599 179.104 177.584 -0.131 0.000 1.158 94 A CA 1.325 53.295 52.037 -0.112 0.000 0.661 94 A CB -0.963 18.008 19.000 -0.048 0.000 0.801 94 A HN 0.066 nan 8.150 nan 0.000 0.452 95 D N -0.056 120.247 120.400 -0.162 0.000 2.336 95 D HA 0.150 4.790 4.640 -0.001 0.000 0.228 95 D C -0.069 176.078 176.300 -0.254 0.000 1.120 95 D CA 0.095 53.999 54.000 -0.160 0.000 0.839 95 D CB 0.164 40.897 40.800 -0.112 0.000 0.932 95 D HN 0.228 nan 8.370 nan 0.000 0.509 96 L N 2.076 123.060 121.223 -0.398 0.000 2.350 96 L HA 0.192 4.532 4.340 -0.001 0.000 0.275 96 L C -1.552 174.957 176.870 -0.601 0.000 1.099 96 L CA -1.270 53.149 54.840 -0.703 0.000 0.808 96 L CB 1.235 42.499 42.059 -1.324 0.000 1.149 96 L HN -0.226 nan 8.230 nan 0.000 0.442 97 P HA -0.047 nan 4.420 nan 0.000 0.269 97 P C 0.933 178.197 177.300 -0.060 0.000 1.601 97 P CA 0.262 63.219 63.100 -0.239 0.000 0.831 97 P CB -0.164 31.425 31.700 -0.185 0.000 1.688 98 W N 0.898 122.203 121.300 0.009 0.000 2.332 98 W HA -0.137 4.523 4.660 -0.001 0.000 0.321 98 W C 2.615 179.137 176.519 0.005 0.000 1.219 98 W CA 0.861 58.217 57.345 0.018 0.000 1.277 98 W CB -1.186 28.296 29.460 0.037 0.000 1.161 98 W HN 0.111 nan 8.180 nan 0.000 0.476 99 G N 0.325 109.277 108.800 0.255 0.000 2.440 99 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.218 99 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.218 99 G C 1.408 176.368 174.900 0.100 0.000 1.154 99 G CA 1.332 46.514 45.100 0.136 0.000 0.767 99 G HN 0.185 nan 8.290 nan 0.000 0.552 100 K N -0.372 120.078 120.400 0.082 0.000 2.001 100 K HA -0.009 4.311 4.320 -0.001 0.000 0.208 100 K C 2.423 179.061 176.600 0.063 0.000 1.048 100 K CA 0.801 57.119 56.287 0.051 0.000 0.932 100 K CB -0.301 32.212 32.500 0.021 0.000 0.715 100 K HN 0.153 nan 8.250 nan 0.000 0.437 101 L N 0.409 121.687 121.223 0.091 0.000 2.081 101 L HA -0.120 4.220 4.340 -0.001 0.000 0.212 101 L C 1.561 178.494 176.870 0.105 0.000 1.080 101 L CA 2.455 57.359 54.840 0.107 0.000 0.754 101 L CB -0.997 41.167 42.059 0.175 0.000 0.893 101 L HN 0.737 nan 8.230 nan 0.000 0.433 102 G N -2.173 106.697 108.800 0.116 0.000 2.143 102 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.175 102 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.175 102 G C 0.105 175.044 174.900 0.064 0.000 1.004 102 G CA 0.032 45.178 45.100 0.077 0.000 0.671 102 G HN 0.130 nan 8.290 nan 0.000 0.512 103 V N 1.156 121.125 119.914 0.093 0.000 2.649 103 V HA 0.498 4.618 4.120 -0.001 0.000 0.292 103 V C 1.291 177.324 176.094 -0.101 0.000 1.055 103 V CA 0.834 63.130 62.300 -0.007 0.000 1.023 103 V CB 1.551 33.339 31.823 -0.059 0.000 0.992 103 V HN 0.649 nan 8.190 nan 0.000 0.480 104 E N 3.007 123.110 120.200 -0.162 0.000 2.444 104 E HA 0.085 4.435 4.350 -0.001 0.000 0.203 104 E C -0.479 175.843 176.600 -0.464 0.000 0.847 104 E CA -0.134 56.089 56.400 -0.295 0.000 1.142 104 E CB 0.227 29.742 29.700 -0.309 0.000 1.125 104 E HN 0.559 nan 8.360 nan 0.000 0.521 105 Y N 2.406 122.603 120.300 -0.172 0.000 2.367 105 Y HA 0.423 4.973 4.550 -0.000 0.000 0.342 105 Y C -0.046 175.674 175.900 -0.301 0.000 0.979 105 Y CA -0.976 57.008 58.100 -0.194 0.000 1.161 105 Y CB 1.959 40.332 38.460 -0.145 0.000 1.155 105 Y HN -0.019 nan 8.280 nan 0.000 0.503 106 V N 5.427 125.180 119.914 -0.269 0.000 2.581 106 V HA 0.649 4.769 4.120 -0.001 0.000 0.303 106 V C -0.721 175.205 176.094 -0.280 0.000 1.041 106 V CA -0.855 61.182 62.300 -0.439 0.000 0.907 106 V CB 1.357 32.668 31.823 -0.852 0.000 0.994 106 V HN 0.691 nan 8.190 nan 0.000 0.442 107 I N 4.889 125.332 120.570 -0.213 0.000 2.378 107 I HA 0.507 4.676 4.170 -0.001 0.000 0.291 107 I C -0.137 175.928 176.117 -0.086 0.000 0.992 107 I CA -0.501 60.730 61.300 -0.115 0.000 1.154 107 I CB 1.705 39.669 38.000 -0.059 0.000 1.315 107 I HN 0.575 nan 8.210 nan 0.000 0.448 108 E N 4.381 124.551 120.200 -0.049 0.000 2.081 108 E HA 0.318 4.667 4.350 -0.001 0.000 0.281 108 E C -0.256 176.405 176.600 0.100 0.000 0.986 108 E CA -0.002 56.415 56.400 0.028 0.000 0.796 108 E CB 1.584 31.320 29.700 0.059 0.000 1.085 108 E HN 0.554 nan 8.360 nan 0.000 0.398 109 S N 1.077 116.853 115.700 0.127 0.000 2.733 109 S HA -0.027 4.443 4.470 -0.001 0.000 0.247 109 S C 1.609 176.295 174.600 0.144 0.000 1.043 109 S CA 0.164 58.438 58.200 0.123 0.000 1.066 109 S CB 0.558 63.810 63.200 0.087 0.000 1.045 109 S HN 0.587 nan 8.310 nan 0.000 0.586 110 T N 0.580 115.254 114.554 0.200 0.000 2.614 110 T HA 0.157 4.507 4.350 -0.001 0.000 0.263 110 T C 1.779 176.592 174.700 0.187 0.000 1.055 110 T CA 1.509 63.745 62.100 0.228 0.000 1.162 110 T CB -0.837 68.251 68.868 0.367 0.000 0.863 110 T HN 0.789 nan 8.240 nan 0.000 0.414 111 G N 0.211 109.139 108.800 0.212 0.000 2.148 111 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.157 111 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.157 111 G C 0.264 175.213 174.900 0.081 0.000 1.012 111 G CA 0.005 45.185 45.100 0.132 0.000 0.677 111 G HN 0.473 nan 8.290 nan 0.000 0.506 112 L N -0.553 120.730 121.223 0.099 0.000 3.135 112 L HA 0.585 4.925 4.340 -0.001 0.000 0.279 112 L C 0.212 176.679 176.870 -0.672 0.000 1.200 112 L CA 0.020 54.703 54.840 -0.260 0.000 1.016 112 L CB 0.164 42.009 42.059 -0.357 0.000 1.391 112 L HN 0.206 nan 8.230 nan 0.000 0.588 113 F N -1.898 118.110 119.950 0.097 0.000 2.576 113 F HA 0.262 4.789 4.527 -0.001 0.000 0.365 113 F C 1.486 177.348 175.800 0.102 0.000 1.506 113 F CA -0.083 57.982 58.000 0.109 0.000 1.113 113 F CB 0.381 39.477 39.000 0.159 0.000 1.293 113 F HN -0.299 nan 8.300 nan 0.000 0.540 114 T N 0.103 114.747 114.554 0.150 0.000 2.942 114 T HA 0.009 4.359 4.350 -0.001 0.000 0.265 114 T C 0.957 175.719 174.700 0.104 0.000 1.062 114 T CA 0.709 62.880 62.100 0.118 0.000 1.139 114 T CB 0.063 68.971 68.868 0.067 0.000 0.883 114 T HN 0.096 nan 8.240 nan 0.000 0.468 115 V N 2.375 122.341 119.914 0.087 0.000 2.529 115 V HA 0.243 4.363 4.120 -0.001 0.000 0.292 115 V C 1.522 177.682 176.094 0.111 0.000 1.028 115 V CA -0.600 61.747 62.300 0.078 0.000 1.074 115 V CB 0.780 32.635 31.823 0.053 0.000 0.958 115 V HN 0.262 nan 8.190 nan 0.000 0.481 116 K N 3.513 123.971 120.400 0.096 0.000 2.059 116 K HA -0.229 4.091 4.320 -0.001 0.000 0.212 116 K C 2.125 178.797 176.600 0.120 0.000 1.050 116 K CA 2.363 58.715 56.287 0.108 0.000 0.927 116 K CB -0.229 32.323 32.500 0.086 0.000 0.714 116 K HN 0.966 nan 8.250 nan 0.000 0.447 117 S N 0.914 116.675 115.700 0.101 0.000 2.351 117 S HA -0.182 4.287 4.470 -0.001 0.000 0.220 117 S C 2.292 176.971 174.600 0.131 0.000 1.035 117 S CA 1.175 59.435 58.200 0.099 0.000 1.031 117 S CB -0.884 62.361 63.200 0.075 0.000 0.928 117 S HN 0.482 nan 8.310 nan 0.000 0.433 118 A N 2.575 125.487 122.820 0.154 0.000 1.915 118 A HA -0.039 4.281 4.320 -0.001 0.000 0.220 118 A C 2.498 180.262 177.584 0.299 0.000 1.198 118 A CA 2.469 54.651 52.037 0.240 0.000 0.647 118 A CB -1.569 17.585 19.000 0.256 0.000 0.825 118 A HN 0.936 nan 8.150 nan 0.000 0.456 119 A N -1.248 121.748 122.820 0.294 0.000 2.121 119 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 119 A C 1.854 179.600 177.584 0.270 0.000 1.154 119 A CA 1.464 53.692 52.037 0.318 0.000 0.679 119 A CB -0.427 18.738 19.000 0.275 0.000 0.795 119 A HN 0.676 nan 8.150 nan 0.000 0.458 120 E N -0.514 119.798 120.200 0.188 0.000 2.274 120 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 120 E C 1.979 178.656 176.600 0.127 0.000 0.996 120 E CA 0.511 57.000 56.400 0.148 0.000 0.840 120 E CB -0.230 29.536 29.700 0.110 0.000 0.772 120 E HN 0.606 nan 8.360 nan 0.000 0.491 121 G N 0.225 109.082 108.800 0.095 0.000 2.432 121 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 121 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 121 G C 1.206 176.138 174.900 0.053 0.000 1.135 121 G CA 0.678 45.798 45.100 0.033 0.000 0.767 121 G HN 0.349 nan 8.290 nan 0.000 0.550 122 H N 0.525 119.672 119.070 0.128 0.000 2.353 122 H HA -0.066 4.489 4.556 -0.000 0.000 0.298 122 H C 2.718 178.170 175.328 0.207 0.000 1.103 122 H CA 1.398 57.604 56.048 0.263 0.000 1.293 122 H CB -0.261 29.608 29.762 0.178 0.000 1.372 122 H HN 0.294 nan 8.280 nan 0.000 0.501 123 L N 0.110 121.466 121.223 0.221 0.000 2.079 123 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 123 L C 2.759 179.687 176.870 0.097 0.000 1.081 123 L CA 1.266 56.173 54.840 0.113 0.000 0.752 123 L CB -0.362 41.734 42.059 0.062 0.000 0.896 123 L HN 0.115 nan 8.230 nan 0.000 0.433 124 R N 0.274 120.828 120.500 0.090 0.000 2.189 124 R HA -0.066 4.273 4.340 -0.001 0.000 0.218 124 R C 1.916 178.253 176.300 0.062 0.000 1.074 124 R CA 0.934 57.067 56.100 0.055 0.000 0.991 124 R CB -0.157 30.163 30.300 0.033 0.000 0.883 124 R HN 0.339 nan 8.270 nan 0.000 0.457 125 G N -1.587 107.284 108.800 0.118 0.000 3.088 125 G HA2 0.205 4.164 3.960 -0.001 0.000 0.212 125 G HA3 0.205 4.164 3.960 -0.001 0.000 0.212 125 G C 0.745 175.755 174.900 0.183 0.000 1.173 125 G CA 0.295 45.461 45.100 0.110 0.000 0.779 125 G HN 0.484 nan 8.290 nan 0.000 0.540 126 G N -1.401 107.497 108.800 0.163 0.000 2.179 126 G HA2 0.118 4.077 3.960 -0.001 0.000 0.220 126 G HA3 0.118 4.077 3.960 -0.001 0.000 0.220 126 G C 0.580 175.559 174.900 0.131 0.000 0.990 126 G CA 0.125 45.305 45.100 0.132 0.000 0.646 126 G HN 1.276 nan 8.290 nan 0.000 0.517 127 A N -0.003 122.924 122.820 0.179 0.000 2.407 127 A HA 0.757 5.077 4.320 -0.001 0.000 0.248 127 A C 1.221 178.772 177.584 -0.055 0.000 1.082 127 A CA 0.948 52.978 52.037 -0.010 0.000 0.785 127 A CB 0.537 19.445 19.000 -0.153 0.000 1.020 127 A HN 0.465 nan 8.150 nan 0.000 0.489 128 R N -0.295 120.110 120.500 -0.159 0.000 2.250 128 R HA 0.127 4.467 4.340 -0.001 0.000 0.194 128 R C -0.505 175.716 176.300 -0.132 0.000 0.927 128 R CA 0.618 56.625 56.100 -0.155 0.000 1.052 128 R CB 0.193 30.357 30.300 -0.227 0.000 1.055 128 R HN 0.639 nan 8.270 nan 0.000 0.537 129 K N 0.696 120.982 120.400 -0.189 0.000 2.525 129 K HA 0.308 4.627 4.320 -0.001 0.000 0.254 129 K C -1.597 174.980 176.600 -0.037 0.000 0.934 129 K CA -0.641 55.616 56.287 -0.050 0.000 0.802 129 K CB 2.793 35.263 32.500 -0.050 0.000 1.295 129 K HN -0.172 nan 8.250 nan 0.000 0.433 130 V N 2.433 122.364 119.914 0.027 0.000 2.448 130 V HA 0.379 4.499 4.120 -0.001 0.000 0.295 130 V C -0.585 175.525 176.094 0.027 0.000 1.025 130 V CA -0.886 61.404 62.300 -0.018 0.000 0.859 130 V CB 2.056 33.881 31.823 0.004 0.000 0.988 130 V HN 0.443 nan 8.190 nan 0.000 0.431 131 V N 6.817 126.726 119.914 -0.009 0.000 2.357 131 V HA 0.456 4.576 4.120 -0.001 0.000 0.284 131 V C 0.026 176.133 176.094 0.022 0.000 1.018 131 V CA -0.410 61.899 62.300 0.015 0.000 0.841 131 V CB 1.571 33.383 31.823 -0.018 0.000 0.991 131 V HN 0.659 nan 8.190 nan 0.000 0.437 132 I N 4.438 125.048 120.570 0.066 0.000 2.337 132 I HA 0.138 4.308 4.170 -0.001 0.000 0.291 132 I C 1.262 177.450 176.117 0.118 0.000 1.046 132 I CA 0.118 61.475 61.300 0.094 0.000 1.324 132 I CB 1.607 39.676 38.000 0.116 0.000 1.409 132 I HN 0.729 nan 8.210 nan 0.000 0.494 133 S N 5.430 121.211 115.700 0.136 0.000 2.967 133 S HA 0.544 5.013 4.470 -0.001 0.000 0.254 133 S C 0.166 174.931 174.600 0.275 0.000 1.089 133 S CA -0.132 58.202 58.200 0.223 0.000 1.183 133 S CB -0.372 62.952 63.200 0.207 0.000 0.848 133 S HN 0.780 nan 8.310 nan 0.000 0.477 134 A N 0.699 123.643 122.820 0.206 0.000 2.549 134 A HA 0.637 4.956 4.320 -0.001 0.000 0.291 134 A C -3.386 174.262 177.584 0.107 0.000 1.034 134 A CA -1.405 50.710 52.037 0.131 0.000 0.655 134 A CB -0.080 18.965 19.000 0.075 0.000 1.299 134 A HN 0.252 nan 8.150 nan 0.000 0.427 135 P HA 0.397 nan 4.420 nan 0.000 0.262 135 P C -0.057 177.275 177.300 0.053 0.000 1.199 135 P CA 0.751 63.884 63.100 0.055 0.000 0.763 135 P CB 0.767 32.485 31.700 0.029 0.000 0.790 136 A N 3.187 126.041 122.820 0.056 0.000 2.248 136 A HA 0.715 5.035 4.320 -0.001 0.000 0.316 136 A C 0.022 177.631 177.584 0.042 0.000 1.101 136 A CA -0.321 51.752 52.037 0.060 0.000 0.875 136 A CB 0.853 19.897 19.000 0.074 0.000 1.207 136 A HN 0.436 nan 8.150 nan 0.000 0.504 137 S N -1.484 114.244 115.700 0.046 0.000 2.548 137 S HA 0.590 5.060 4.470 -0.001 0.000 0.286 137 S C 0.228 174.851 174.600 0.038 0.000 1.098 137 S CA 0.612 58.831 58.200 0.033 0.000 0.930 137 S CB 1.194 64.411 63.200 0.028 0.000 1.070 137 S HN 2.635 nan 8.310 nan 0.000 0.480 138 G N 1.657 110.474 108.800 0.028 0.000 2.140 138 G HA2 0.212 4.171 3.960 -0.001 0.000 0.211 138 G HA3 0.212 4.171 3.960 -0.001 0.000 0.211 138 G C 1.122 176.041 174.900 0.032 0.000 1.013 138 G CA 0.479 45.597 45.100 0.031 0.000 0.705 138 G HN 2.218 nan 8.290 nan 0.000 0.508 139 G N -1.854 106.961 108.800 0.024 0.000 2.130 139 G HA2 0.289 4.248 3.960 -0.001 0.000 0.216 139 G HA3 0.289 4.248 3.960 -0.001 0.000 0.216 139 G C 0.650 175.565 174.900 0.026 0.000 0.999 139 G CA 0.973 46.086 45.100 0.020 0.000 0.686 139 G HN 2.265 nan 8.290 nan 0.000 0.515 140 A N -0.143 122.696 122.820 0.031 0.000 2.401 140 A HA 0.704 5.024 4.320 -0.001 0.000 0.259 140 A C 0.574 178.152 177.584 -0.011 0.000 1.103 140 A CA 0.526 52.585 52.037 0.037 0.000 0.789 140 A CB 0.569 19.605 19.000 0.059 0.000 1.035 140 A HN 0.931 nan 8.150 nan 0.000 0.491 141 K N 1.548 121.929 120.400 -0.033 0.000 2.350 141 K HA 0.340 4.660 4.320 -0.001 0.000 0.279 141 K C -0.474 175.948 176.600 -0.296 0.000 1.027 141 K CA 0.477 56.659 56.287 -0.175 0.000 0.969 141 K CB 0.420 32.811 32.500 -0.182 0.000 0.954 141 K HN 0.553 nan 8.250 nan 0.000 0.474 142 T N 5.055 119.370 114.554 -0.398 0.000 2.779 142 T HA 0.481 4.831 4.350 -0.001 0.000 0.280 142 T C -1.019 173.395 174.700 -0.476 0.000 0.987 142 T CA -0.349 61.572 62.100 -0.299 0.000 0.966 142 T CB 0.091 68.879 68.868 -0.133 0.000 0.933 142 T HN 0.321 nan 8.240 nan 0.000 0.442 143 F N 1.658 121.622 119.950 0.023 0.000 2.508 143 F HA 0.621 5.148 4.527 -0.001 0.000 0.325 143 F C -0.117 175.668 175.800 -0.025 0.000 1.090 143 F CA -1.146 56.859 58.000 0.008 0.000 0.945 143 F CB 1.717 40.718 39.000 0.001 0.000 1.156 143 F HN 0.163 nan 8.300 nan 0.000 0.463 144 V N 4.835 124.845 119.914 0.159 0.000 2.376 144 V HA 0.269 4.389 4.120 -0.001 0.000 0.287 144 V C 0.027 176.077 176.094 -0.073 0.000 1.015 144 V CA -0.910 61.406 62.300 0.026 0.000 0.834 144 V CB 1.321 33.141 31.823 -0.005 0.000 1.001 144 V HN 0.615 nan 8.190 nan 0.000 0.428 145 M N 3.367 122.858 119.600 -0.182 0.000 2.260 145 M HA 0.175 4.655 4.480 -0.001 0.000 0.348 145 M C 1.427 177.411 176.300 -0.526 0.000 1.342 145 M CA 1.419 56.449 55.300 -0.451 0.000 1.040 145 M CB -0.374 31.996 32.600 -0.382 0.000 1.810 145 M HN 1.064 nan 8.290 nan 0.000 0.453 146 G N 2.858 111.113 108.800 -0.908 0.000 2.159 146 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.256 146 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.256 146 G C 0.471 175.157 174.900 -0.357 0.000 0.977 146 G CA 0.282 45.073 45.100 -0.515 0.000 0.652 146 G HN 0.566 nan 8.290 nan 0.000 0.531 147 V N -0.041 119.706 119.914 -0.279 0.000 3.058 147 V HA 0.254 4.374 4.120 -0.001 0.000 0.233 147 V C 1.346 177.437 176.094 -0.006 0.000 1.255 147 V CA 1.561 63.698 62.300 -0.272 0.000 1.267 147 V CB 0.557 32.294 31.823 -0.144 0.000 1.049 147 V HN 0.737 nan 8.190 nan 0.000 0.486 148 N N -0.130 118.648 118.700 0.129 0.000 2.261 148 N HA -0.042 4.698 4.740 -0.001 0.000 0.241 148 N C 1.042 176.788 175.510 0.394 0.000 1.374 148 N CA 0.197 53.395 53.050 0.246 0.000 0.802 148 N CB -0.586 38.019 38.487 0.196 0.000 1.339 148 N HN 0.578 nan 8.380 nan 0.000 0.498 149 H N -0.375 118.706 119.070 0.018 0.000 2.543 149 H HA 0.175 4.731 4.556 -0.000 0.000 0.286 149 H C 0.541 175.782 175.328 -0.146 0.000 1.037 149 H CA 0.614 56.544 56.048 -0.197 0.000 1.250 149 H CB -0.420 29.010 29.762 -0.554 0.000 1.373 149 H HN 0.116 nan 8.280 nan 0.000 0.580 150 N N 0.900 119.511 118.700 -0.149 0.000 2.515 150 N HA -0.076 4.664 4.740 -0.001 0.000 0.185 150 N C 0.698 176.279 175.510 0.120 0.000 1.109 150 N CA 0.171 53.169 53.050 -0.086 0.000 0.903 150 N CB -0.096 38.311 38.487 -0.132 0.000 0.969 150 N HN 0.346 nan 8.380 nan 0.000 0.450 151 N N 0.064 118.924 118.700 0.267 0.000 2.550 151 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 151 N C 0.005 175.747 175.510 0.387 0.000 1.110 151 N CA 0.139 53.376 53.050 0.312 0.000 0.912 151 N CB -0.375 38.317 38.487 0.341 0.000 0.968 151 N HN 0.312 nan 8.380 nan 0.000 0.448 152 Y N 2.075 122.511 120.300 0.226 0.000 2.632 152 Y HA 0.096 4.646 4.550 -0.000 0.000 0.329 152 Y C 0.072 176.010 175.900 0.063 0.000 1.174 152 Y CA -0.555 57.613 58.100 0.115 0.000 1.469 152 Y CB -0.015 38.302 38.460 -0.238 0.000 1.242 152 Y HN -0.101 nan 8.280 nan 0.000 0.540 153 N N 8.644 126.954 118.700 -0.649 0.000 2.564 153 N HA 0.335 5.075 4.740 -0.001 0.000 0.248 153 N C -2.420 172.590 175.510 -0.833 0.000 0.986 153 N CA -2.592 50.094 53.050 -0.607 0.000 0.921 153 N CB 1.777 40.129 38.487 -0.225 0.000 1.136 153 N HN 0.300 nan 8.380 nan 0.000 0.509 154 P HA -0.062 nan 4.420 nan 0.000 0.220 154 P C 0.938 178.094 177.300 -0.240 0.000 1.144 154 P CA 1.133 63.957 63.100 -0.460 0.000 0.800 154 P CB 0.426 31.992 31.700 -0.223 0.000 0.772 155 R N -1.355 119.017 120.500 -0.213 0.000 2.173 155 R HA 0.004 4.344 4.340 -0.001 0.000 0.208 155 R C 1.776 178.030 176.300 -0.078 0.000 1.035 155 R CA 0.765 56.817 56.100 -0.079 0.000 1.004 155 R CB 0.061 30.332 30.300 -0.047 0.000 0.917 155 R HN 0.051 nan 8.270 nan 0.000 0.462 156 E N 0.149 120.236 120.200 -0.189 0.000 2.175 156 E HA 0.027 4.377 4.350 -0.001 0.000 0.195 156 E C -0.123 176.356 176.600 -0.201 0.000 0.934 156 E CA 0.655 56.992 56.400 -0.106 0.000 0.870 156 E CB 0.369 30.032 29.700 -0.062 0.000 0.838 156 E HN 0.153 nan 8.360 nan 0.000 0.474 157 Q N 0.881 120.539 119.800 -0.237 0.000 2.274 157 Q HA 0.238 4.577 4.340 -0.001 0.000 0.256 157 Q C 0.143 175.972 176.000 -0.286 0.000 0.927 157 Q CA 0.088 55.852 55.803 -0.065 0.000 0.939 157 Q CB 1.200 30.130 28.738 0.320 0.000 1.201 157 Q HN 0.348 nan 8.270 nan 0.000 0.426 158 H N 0.318 119.495 119.070 0.179 0.000 2.916 158 H HA 0.209 4.764 4.556 -0.000 0.000 0.229 158 H C -0.174 175.225 175.328 0.119 0.000 0.917 158 H CA 0.240 56.369 56.048 0.136 0.000 1.048 158 H CB 1.402 31.215 29.762 0.086 0.000 1.417 158 H HN 0.257 nan 8.280 nan 0.000 0.445 159 V N 4.340 124.391 119.914 0.228 0.000 2.313 159 V HA 0.276 4.395 4.120 -0.001 0.000 0.278 159 V C 0.307 176.489 176.094 0.146 0.000 1.017 159 V CA -0.610 61.789 62.300 0.165 0.000 0.823 159 V CB 1.410 33.324 31.823 0.151 0.000 1.010 159 V HN 0.153 nan 8.190 nan 0.000 0.443 160 V N 2.330 122.332 119.914 0.148 0.000 3.103 160 V HA 0.958 5.078 4.120 -0.001 0.000 0.318 160 V C -0.111 176.057 176.094 0.123 0.000 1.114 160 V CA -0.662 61.733 62.300 0.158 0.000 1.020 160 V CB 2.276 34.278 31.823 0.299 0.000 1.085 160 V HN 0.779 nan 8.190 nan 0.000 0.446 161 S N 0.883 116.650 115.700 0.111 0.000 2.647 161 S HA 0.369 4.839 4.470 -0.001 0.000 0.300 161 S C 0.059 174.728 174.600 0.114 0.000 1.129 161 S CA -0.441 57.819 58.200 0.100 0.000 1.029 161 S CB 1.071 64.316 63.200 0.075 0.000 1.007 161 S HN 0.987 nan 8.310 nan 0.000 0.484 162 N N 3.825 122.590 118.700 0.108 0.000 2.535 162 N HA 0.314 5.054 4.740 -0.001 0.000 0.203 162 N C 0.729 176.330 175.510 0.151 0.000 1.301 162 N CA 0.964 54.057 53.050 0.071 0.000 0.859 162 N CB -0.824 37.605 38.487 -0.097 0.000 1.055 162 N HN 1.192 nan 8.380 nan 0.000 0.457 163 A N -1.172 121.742 122.820 0.158 0.000 6.641 163 A HA -0.165 4.155 4.320 -0.001 0.000 0.244 163 A C 0.630 178.365 177.584 0.252 0.000 2.164 163 A CA 0.567 52.697 52.037 0.156 0.000 0.704 163 A CB -1.991 17.076 19.000 0.112 0.000 0.982 163 A HN 0.816 nan 8.150 nan 0.000 0.376 164 S N -1.574 114.204 115.700 0.131 0.000 2.666 164 S HA 0.485 4.955 4.470 -0.001 0.000 0.279 164 S C 1.518 176.122 174.600 0.006 0.000 1.149 164 S CA 0.311 58.517 58.200 0.010 0.000 1.020 164 S CB 0.734 63.917 63.200 -0.029 0.000 1.127 164 S HN 2.426 nan 8.310 nan 0.000 0.537 165 C N -1.438 117.772 119.300 -0.151 0.000 2.512 165 C HA 0.203 4.663 4.460 -0.001 0.000 0.276 165 C C 2.372 177.333 174.990 -0.049 0.000 1.368 165 C CA 0.607 59.614 59.018 -0.019 0.000 1.755 165 C CB -1.860 25.878 27.740 -0.004 0.000 2.008 165 C HN 0.845 nan 8.230 nan 0.000 0.511 166 T N 1.589 116.129 114.554 -0.024 0.000 2.896 166 T HA -0.062 4.288 4.350 -0.001 0.000 0.263 166 T C 1.844 176.453 174.700 -0.152 0.000 1.050 166 T CA 2.164 64.186 62.100 -0.129 0.000 1.140 166 T CB -0.519 68.382 68.868 0.055 0.000 0.877 166 T HN 0.653 nan 8.240 nan 0.000 0.457 167 T N 2.505 117.021 114.554 -0.065 0.000 2.867 167 T HA -0.044 4.306 4.350 -0.001 0.000 0.268 167 T C 1.952 176.621 174.700 -0.052 0.000 1.057 167 T CA 0.664 62.738 62.100 -0.043 0.000 1.136 167 T CB -0.220 68.647 68.868 -0.003 0.000 0.874 167 T HN 0.320 nan 8.240 nan 0.000 0.466 168 N N 0.595 119.273 118.700 -0.037 0.000 2.331 168 N HA -0.052 4.687 4.740 -0.001 0.000 0.180 168 N C 2.085 177.517 175.510 -0.130 0.000 1.019 168 N CA 0.630 53.658 53.050 -0.037 0.000 0.881 168 N CB -0.391 38.141 38.487 0.076 0.000 0.972 168 N HN 0.398 nan 8.380 nan 0.000 0.435 169 C N 0.257 119.387 119.300 -0.283 0.000 2.486 169 C HA 0.120 4.580 4.460 -0.001 0.000 0.279 169 C C 2.603 177.472 174.990 -0.202 0.000 1.302 169 C CA 0.026 58.834 59.018 -0.350 0.000 1.720 169 C CB -1.062 26.175 27.740 -0.840 0.000 2.030 169 C HN 0.292 nan 8.230 nan 0.000 0.490 170 L N 2.326 123.444 121.223 -0.174 0.000 1.988 170 L HA 0.145 4.485 4.340 -0.001 0.000 0.207 170 L C 2.763 179.589 176.870 -0.075 0.000 1.071 170 L CA 2.615 57.392 54.840 -0.105 0.000 0.744 170 L CB -1.329 40.682 42.059 -0.080 0.000 0.893 170 L HN 0.374 nan 8.230 nan 0.000 0.433 171 A N 0.132 122.916 122.820 -0.060 0.000 1.896 171 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 171 A C 0.131 177.709 177.584 -0.011 0.000 1.206 171 A CA 2.536 54.556 52.037 -0.029 0.000 0.647 171 A CB -2.267 16.718 19.000 -0.025 0.000 0.828 171 A HN 0.460 nan 8.150 nan 0.000 0.455 172 P HA -0.105 nan 4.420 nan 0.000 0.218 172 P C 1.435 178.727 177.300 -0.013 0.000 1.149 172 P CA 0.591 63.671 63.100 -0.033 0.000 0.817 172 P CB -0.044 31.613 31.700 -0.072 0.000 0.785 173 L N -0.780 120.415 121.223 -0.047 0.000 2.012 173 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 173 L C 2.309 179.126 176.870 -0.088 0.000 1.073 173 L CA 1.860 56.653 54.840 -0.079 0.000 0.748 173 L CB -1.492 40.512 42.059 -0.093 0.000 0.891 173 L HN -0.129 nan 8.230 nan 0.000 0.431 174 V N -1.624 118.244 119.914 -0.075 0.000 2.809 174 V HA -0.240 3.880 4.120 -0.001 0.000 0.256 174 V C 2.376 178.459 176.094 -0.018 0.000 1.080 174 V CA 1.290 63.532 62.300 -0.096 0.000 1.102 174 V CB -0.670 31.106 31.823 -0.078 0.000 0.705 174 V HN 0.566 nan 8.190 nan 0.000 0.475 175 H N 0.194 119.241 119.070 -0.039 0.000 2.276 175 H HA -0.145 4.410 4.556 -0.001 0.000 0.301 175 H C 2.177 177.534 175.328 0.048 0.000 1.073 175 H CA 2.412 58.467 56.048 0.010 0.000 1.311 175 H CB -0.242 29.538 29.762 0.029 0.000 1.379 175 H HN 0.109 nan 8.280 nan 0.000 0.494 176 V N 1.036 121.051 119.914 0.170 0.000 2.250 176 V HA -0.350 3.770 4.120 -0.001 0.000 0.250 176 V C 2.767 178.919 176.094 0.095 0.000 1.060 176 V CA 2.163 64.554 62.300 0.151 0.000 1.030 176 V CB -0.835 31.039 31.823 0.085 0.000 0.643 176 V HN 0.446 nan 8.190 nan 0.000 0.445 177 L N -0.658 120.591 121.223 0.044 0.000 2.013 177 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 177 L C 2.432 179.357 176.870 0.092 0.000 1.073 177 L CA 1.565 56.465 54.840 0.101 0.000 0.753 177 L CB -0.631 41.333 42.059 -0.158 0.000 0.890 177 L HN 0.242 nan 8.230 nan 0.000 0.432 178 V N -0.658 119.234 119.914 -0.036 0.000 2.488 178 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 178 V C 2.486 178.505 176.094 -0.125 0.000 1.046 178 V CA 1.419 63.676 62.300 -0.070 0.000 1.053 178 V CB -0.266 31.497 31.823 -0.100 0.000 0.679 178 V HN 0.377 nan 8.190 nan 0.000 0.458 179 K N -0.089 120.199 120.400 -0.186 0.000 2.021 179 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 179 K C 1.969 178.465 176.600 -0.173 0.000 1.047 179 K CA 1.010 57.169 56.287 -0.212 0.000 0.943 179 K CB -0.022 32.305 32.500 -0.288 0.000 0.725 179 K HN 0.333 nan 8.250 nan 0.000 0.439 180 E N -0.204 119.915 120.200 -0.135 0.000 2.515 180 E HA -0.072 4.278 4.350 -0.001 0.000 0.201 180 E C 0.692 177.002 176.600 -0.483 0.000 1.071 180 E CA 0.883 57.132 56.400 -0.252 0.000 0.880 180 E CB -0.005 29.592 29.700 -0.171 0.000 0.828 180 E HN 0.612 nan 8.360 nan 0.000 0.540 181 G N 0.838 109.433 108.800 -0.342 0.000 2.212 181 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.255 181 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.255 181 G C 0.382 175.087 174.900 -0.324 0.000 1.062 181 G CA 0.325 45.248 45.100 -0.294 0.000 0.815 181 G HN 0.249 nan 8.290 nan 0.000 0.497 182 F N 0.522 120.482 119.950 0.016 0.000 2.317 182 F HA 0.466 4.992 4.527 -0.000 0.000 0.290 182 F C 1.918 177.787 175.800 0.116 0.000 1.075 182 F CA 1.267 59.311 58.000 0.073 0.000 1.380 182 F CB -0.173 38.885 39.000 0.095 0.000 1.093 182 F HN 1.126 nan 8.300 nan 0.000 0.524 183 G N 1.186 110.145 108.800 0.265 0.000 2.675 183 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.686 183 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.686 183 G C -1.043 173.993 174.900 0.226 0.000 1.215 183 G CA -0.842 44.365 45.100 0.179 0.000 0.777 183 G HN 0.127 nan 8.290 nan 0.000 0.638 184 I N 2.240 122.893 120.570 0.138 0.000 2.420 184 I HA 0.300 4.470 4.170 -0.001 0.000 0.282 184 I C 1.458 177.667 176.117 0.154 0.000 1.019 184 I CA -0.096 61.310 61.300 0.177 0.000 1.130 184 I CB 0.996 39.025 38.000 0.047 0.000 1.262 184 I HN 0.831 nan 8.210 nan 0.000 0.454 185 S N 4.519 120.332 115.700 0.189 0.000 2.335 185 S HA 0.009 4.479 4.470 -0.001 0.000 0.217 185 S C 0.894 175.564 174.600 0.117 0.000 1.032 185 S CA 1.125 59.401 58.200 0.128 0.000 0.985 185 S CB 0.017 63.288 63.200 0.118 0.000 0.896 185 S HN 0.778 nan 8.310 nan 0.000 0.445 186 T N -2.887 111.758 114.554 0.152 0.000 2.853 186 T HA 0.725 5.075 4.350 -0.001 0.000 0.311 186 T C -0.437 174.377 174.700 0.190 0.000 1.307 186 T CA -0.345 61.835 62.100 0.134 0.000 1.019 186 T CB 1.357 70.285 68.868 0.099 0.000 1.264 186 T HN 0.789 nan 8.240 nan 0.000 0.497 187 G N 0.268 109.160 108.800 0.153 0.000 2.690 187 G HA2 0.710 4.670 3.960 -0.001 0.000 0.291 187 G HA3 0.710 4.670 3.960 -0.001 0.000 0.291 187 G C -2.033 172.937 174.900 0.117 0.000 1.403 187 G CA -1.027 44.178 45.100 0.176 0.000 0.864 187 G HN 0.896 nan 8.290 nan 0.000 0.480 188 L N 0.473 121.764 121.223 0.114 0.000 2.464 188 L HA 0.665 5.005 4.340 -0.001 0.000 0.266 188 L C -0.545 176.366 176.870 0.068 0.000 0.965 188 L CA -0.862 54.026 54.840 0.080 0.000 0.833 188 L CB 2.439 44.550 42.059 0.087 0.000 1.296 188 L HN 0.833 nan 8.230 nan 0.000 0.405 189 M N 1.379 121.007 119.600 0.047 0.000 2.457 189 M HA 0.740 5.220 4.480 -0.001 0.000 0.300 189 M C -1.204 175.119 176.300 0.039 0.000 1.141 189 M CA -0.018 55.307 55.300 0.041 0.000 0.901 189 M CB 2.398 35.014 32.600 0.027 0.000 1.687 189 M HN 0.274 nan 8.290 nan 0.000 0.449 190 T N 1.312 115.898 114.554 0.055 0.000 2.887 190 T HA 0.716 5.066 4.350 -0.001 0.000 0.288 190 T C -1.103 173.648 174.700 0.086 0.000 1.021 190 T CA -0.574 61.573 62.100 0.079 0.000 1.000 190 T CB 1.848 70.806 68.868 0.151 0.000 1.034 190 T HN 0.818 nan 8.240 nan 0.000 0.467 191 T N 1.607 116.226 114.554 0.109 0.000 2.848 191 T HA 0.584 4.933 4.350 -0.001 0.000 0.285 191 T C -0.945 173.864 174.700 0.181 0.000 0.995 191 T CA -0.508 61.676 62.100 0.140 0.000 0.970 191 T CB 0.801 69.789 68.868 0.201 0.000 0.976 191 T HN 0.306 nan 8.240 nan 0.000 0.441 192 V N 6.708 126.697 119.914 0.125 0.000 2.407 192 V HA 0.440 4.560 4.120 -0.001 0.000 0.278 192 V C 0.084 176.233 176.094 0.091 0.000 1.037 192 V CA -0.607 61.772 62.300 0.131 0.000 0.900 192 V CB 0.938 32.778 31.823 0.029 0.000 0.983 192 V HN 0.838 nan 8.190 nan 0.000 0.459 193 H N 2.398 121.489 119.070 0.034 0.000 2.690 193 H HA 0.493 5.049 4.556 -0.000 0.000 0.368 193 H C -0.463 174.846 175.328 -0.033 0.000 1.150 193 H CA -0.499 55.539 56.048 -0.016 0.000 1.174 193 H CB 2.427 32.203 29.762 0.024 0.000 1.684 193 H HN 0.613 nan 8.280 nan 0.000 0.538 194 S N 2.443 117.997 115.700 -0.243 0.000 2.601 194 S HA 0.135 4.605 4.470 -0.001 0.000 0.271 194 S C -0.464 174.175 174.600 0.064 0.000 1.305 194 S CA -0.618 57.468 58.200 -0.189 0.000 1.022 194 S CB 0.195 63.195 63.200 -0.332 0.000 0.940 194 S HN 0.429 nan 8.310 nan 0.000 0.525 195 Y N 0.361 120.728 120.300 0.112 0.000 2.296 195 Y HA 0.602 5.152 4.550 -0.001 0.000 0.343 195 Y C 0.727 176.692 175.900 0.108 0.000 1.292 195 Y CA -1.011 57.157 58.100 0.114 0.000 1.490 195 Y CB -0.582 37.922 38.460 0.073 0.000 1.359 195 Y HN 0.649 nan 8.280 nan 0.000 0.599 196 T N -3.597 111.186 114.554 0.381 0.000 2.778 196 T HA 0.653 5.002 4.350 -0.001 0.000 0.293 196 T C 0.658 175.457 174.700 0.165 0.000 1.144 196 T CA -0.636 61.611 62.100 0.245 0.000 1.010 196 T CB 1.201 70.168 68.868 0.165 0.000 1.325 196 T HN 0.950 nan 8.240 nan 0.000 0.515 197 A N 0.377 123.269 122.820 0.120 0.000 2.225 197 A HA 0.099 4.419 4.320 -0.001 0.000 0.215 197 A C 1.970 179.587 177.584 0.055 0.000 1.164 197 A CA 1.696 53.780 52.037 0.079 0.000 0.710 197 A CB -1.405 17.636 19.000 0.069 0.000 0.780 197 A HN 1.102 nan 8.150 nan 0.000 0.473 198 T N -3.580 111.007 114.554 0.056 0.000 3.069 198 T HA 0.260 4.610 4.350 -0.001 0.000 0.252 198 T C 0.702 175.422 174.700 0.033 0.000 1.053 198 T CA -0.117 62.006 62.100 0.039 0.000 0.964 198 T CB 0.005 68.893 68.868 0.033 0.000 1.005 198 T HN 0.430 nan 8.240 nan 0.000 0.532 199 Q N 1.244 121.067 119.800 0.037 0.000 2.382 199 Q HA 0.368 4.707 4.340 -0.001 0.000 0.229 199 Q C -0.356 175.629 176.000 -0.025 0.000 1.006 199 Q CA -0.237 55.574 55.803 0.013 0.000 0.916 199 Q CB 0.684 29.435 28.738 0.022 0.000 1.235 199 Q HN 0.180 nan 8.270 nan 0.000 0.512 200 K N 1.120 121.500 120.400 -0.034 0.000 2.274 200 K HA 0.154 4.473 4.320 -0.001 0.000 0.262 200 K C 0.734 177.290 176.600 -0.074 0.000 0.961 200 K CA -0.122 56.139 56.287 -0.042 0.000 0.833 200 K CB 1.605 34.093 32.500 -0.021 0.000 1.102 200 K HN 0.877 nan 8.250 nan 0.000 0.436 201 T N -1.053 113.449 114.554 -0.087 0.000 2.685 201 T HA -0.152 4.198 4.350 -0.001 0.000 0.268 201 T C 1.208 175.870 174.700 -0.064 0.000 1.034 201 T CA 1.480 63.521 62.100 -0.099 0.000 1.149 201 T CB -0.481 68.342 68.868 -0.075 0.000 0.860 201 T HN 0.456 nan 8.240 nan 0.000 0.449 202 V N -1.622 118.267 119.914 -0.042 0.000 3.019 202 V HA 0.551 4.671 4.120 -0.001 0.000 0.317 202 V C -0.861 175.220 176.094 -0.023 0.000 1.094 202 V CA -1.527 60.756 62.300 -0.028 0.000 1.000 202 V CB 1.551 33.360 31.823 -0.022 0.000 1.060 202 V HN 0.074 nan 8.190 nan 0.000 0.443 203 D N 2.312 122.702 120.400 -0.017 0.000 2.662 203 D HA 0.370 5.010 4.640 -0.001 0.000 0.237 203 D C 0.440 176.727 176.300 -0.021 0.000 1.154 203 D CA 1.653 55.643 54.000 -0.016 0.000 0.861 203 D CB 0.779 41.568 40.800 -0.018 0.000 1.146 203 D HN 1.065 nan 8.370 nan 0.000 0.518 204 G N 0.711 109.499 108.800 -0.019 0.000 3.209 204 G HA2 0.521 4.481 3.960 -0.001 0.000 0.236 204 G HA3 0.521 4.481 3.960 -0.001 0.000 0.236 204 G C -0.870 174.015 174.900 -0.025 0.000 1.329 204 G CA -0.483 44.605 45.100 -0.020 0.000 1.015 204 G HN 0.315 nan 8.290 nan 0.000 0.571 205 V N 0.769 120.672 119.914 -0.019 0.000 2.383 205 V HA 0.583 4.702 4.120 -0.001 0.000 0.275 205 V C 0.027 176.127 176.094 0.010 0.000 1.036 205 V CA -0.268 62.020 62.300 -0.021 0.000 0.889 205 V CB 1.083 32.892 31.823 -0.023 0.000 0.985 205 V HN 0.566 nan 8.190 nan 0.000 0.459 206 S N 3.571 119.290 115.700 0.033 0.000 2.383 206 S HA 0.228 4.698 4.470 -0.001 0.000 0.196 206 S C 0.316 175.020 174.600 0.174 0.000 1.364 206 S CA -0.280 57.971 58.200 0.085 0.000 1.212 206 S CB 1.468 64.722 63.200 0.091 0.000 1.171 206 S HN 0.557 nan 8.310 nan 0.000 0.456 207 V N 5.148 125.154 119.914 0.154 0.000 3.380 207 V HA 0.133 4.253 4.120 -0.001 0.000 0.268 207 V C 1.640 177.918 176.094 0.307 0.000 1.168 207 V CA 1.328 63.781 62.300 0.255 0.000 1.156 207 V CB -0.245 31.667 31.823 0.148 0.000 0.785 207 V HN 0.637 nan 8.190 nan 0.000 0.487 208 K N -0.295 120.212 120.400 0.178 0.000 2.214 208 K HA 0.117 4.436 4.320 -0.001 0.000 0.201 208 K C 0.377 177.001 176.600 0.040 0.000 1.049 208 K CA 0.381 56.715 56.287 0.079 0.000 0.978 208 K CB 0.151 32.675 32.500 0.040 0.000 0.842 208 K HN 0.336 nan 8.250 nan 0.000 0.474 209 D N -0.179 120.279 120.400 0.096 0.000 2.472 209 D HA 0.054 4.694 4.640 -0.001 0.000 0.234 209 D C 0.337 176.772 176.300 0.225 0.000 1.088 209 D CA -0.492 53.556 54.000 0.080 0.000 0.882 209 D CB 0.337 41.164 40.800 0.045 0.000 1.037 209 D HN -0.065 nan 8.370 nan 0.000 0.520 210 W N 2.722 124.018 121.300 -0.006 0.000 2.388 210 W HA 0.050 4.709 4.660 -0.001 0.000 0.294 210 W C 1.971 178.491 176.519 0.001 0.000 1.212 210 W CA 0.180 57.523 57.345 -0.002 0.000 1.271 210 W CB -0.509 28.951 29.460 -0.001 0.000 1.126 210 W HN 0.439 nan 8.180 nan 0.000 0.535 211 R N -0.372 120.265 120.500 0.227 0.000 2.235 211 R HA -0.025 4.315 4.340 -0.001 0.000 0.213 211 R C 2.265 178.625 176.300 0.100 0.000 1.059 211 R CA 1.095 57.276 56.100 0.136 0.000 0.997 211 R CB -0.674 29.680 30.300 0.090 0.000 0.884 211 R HN 0.163 nan 8.270 nan 0.000 0.462 212 G N -1.010 107.849 108.800 0.098 0.000 2.712 212 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.212 212 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.212 212 G C 1.168 176.105 174.900 0.062 0.000 1.142 212 G CA 0.432 45.574 45.100 0.069 0.000 0.789 212 G HN 0.395 nan 8.290 nan 0.000 0.535 213 G N 0.149 108.991 108.800 0.070 0.000 2.777 213 G HA2 0.077 4.037 3.960 -0.001 0.000 0.211 213 G HA3 0.077 4.037 3.960 -0.001 0.000 0.211 213 G C 0.937 175.851 174.900 0.024 0.000 1.149 213 G CA -0.474 44.650 45.100 0.040 0.000 0.785 213 G HN 0.119 nan 8.290 nan 0.000 0.536 214 R N 0.744 121.266 120.500 0.037 0.000 2.784 214 R HA 0.291 4.631 4.340 -0.001 0.000 0.266 214 R C 0.626 176.936 176.300 0.017 0.000 1.044 214 R CA -0.162 55.955 56.100 0.028 0.000 1.151 214 R CB -0.095 30.232 30.300 0.045 0.000 1.037 214 R HN 0.105 nan 8.270 nan 0.000 0.478 215 A N 1.878 124.702 122.820 0.008 0.000 2.558 215 A HA 0.118 4.438 4.320 -0.001 0.000 0.262 215 A C 1.467 179.050 177.584 -0.002 0.000 1.049 215 A CA 0.816 52.850 52.037 -0.006 0.000 0.804 215 A CB -0.285 18.714 19.000 -0.002 0.000 0.957 215 A HN 0.812 nan 8.150 nan 0.000 0.520 216 A N 3.352 126.150 122.820 -0.037 0.000 1.902 216 A HA 0.157 4.477 4.320 -0.001 0.000 0.217 216 A C 2.063 179.647 177.584 -0.001 0.000 1.181 216 A CA 1.867 53.880 52.037 -0.040 0.000 0.623 216 A CB -0.449 18.452 19.000 -0.165 0.000 0.818 216 A HN 1.809 nan 8.150 nan 0.000 0.443 217 A N -1.465 121.321 122.820 -0.056 0.000 2.370 217 A HA 0.556 4.876 4.320 -0.001 0.000 0.238 217 A C 1.307 178.932 177.584 0.068 0.000 1.289 217 A CA 0.064 52.130 52.037 0.049 0.000 0.885 217 A CB -0.228 18.775 19.000 0.006 0.000 0.961 217 A HN 0.410 nan 8.150 nan 0.000 0.499 218 L N -1.087 120.167 121.223 0.050 0.000 2.966 218 L HA 0.280 4.620 4.340 -0.001 0.000 0.262 218 L C -0.333 176.569 176.870 0.053 0.000 1.165 218 L CA 0.163 55.029 54.840 0.044 0.000 0.978 218 L CB 0.205 42.279 42.059 0.025 0.000 1.337 218 L HN 0.332 nan 8.230 nan 0.000 0.563 219 N N -0.009 118.733 118.700 0.072 0.000 2.284 219 N HA 0.479 5.219 4.740 -0.001 0.000 0.289 219 N C -1.036 174.534 175.510 0.100 0.000 1.179 219 N CA -0.498 52.598 53.050 0.077 0.000 0.774 219 N CB 3.108 41.639 38.487 0.074 0.000 1.548 219 N HN -0.119 nan 8.380 nan 0.000 0.473 220 I N 1.931 122.561 120.570 0.100 0.000 2.331 220 I HA 0.383 4.553 4.170 -0.001 0.000 0.292 220 I C -0.140 176.090 176.117 0.187 0.000 0.998 220 I CA -0.274 61.110 61.300 0.139 0.000 1.267 220 I CB 0.832 38.884 38.000 0.087 0.000 1.386 220 I HN 0.280 nan 8.210 nan 0.000 0.476 221 I N 8.485 129.188 120.570 0.222 0.000 2.521 221 I HA 0.291 4.460 4.170 -0.001 0.000 0.277 221 I C -2.388 173.800 176.117 0.119 0.000 1.054 221 I CA -1.910 59.486 61.300 0.160 0.000 1.117 221 I CB 1.353 39.423 38.000 0.117 0.000 1.217 221 I HN 0.234 nan 8.210 nan 0.000 0.469 222 P HA 0.051 nan 4.420 nan 0.000 0.264 222 P C -0.256 176.958 177.300 -0.143 0.000 1.183 222 P CA 0.501 63.495 63.100 -0.176 0.000 0.763 222 P CB 0.899 32.530 31.700 -0.114 0.000 0.807 223 S N 0.642 116.212 115.700 -0.217 0.000 2.776 223 S HA 0.763 5.233 4.470 -0.001 0.000 0.292 223 S C -0.847 173.663 174.600 -0.150 0.000 1.187 223 S CA -0.411 57.710 58.200 -0.133 0.000 0.834 223 S CB 0.998 64.145 63.200 -0.088 0.000 1.199 223 S HN 0.520 nan 8.310 nan 0.000 0.514 224 T N -0.935 113.555 114.554 -0.107 0.000 2.940 224 T HA 0.802 5.152 4.350 -0.001 0.000 0.288 224 T C -0.564 174.087 174.700 -0.082 0.000 1.045 224 T CA -0.630 61.413 62.100 -0.094 0.000 1.018 224 T CB 1.461 70.284 68.868 -0.076 0.000 1.151 224 T HN 0.724 nan 8.240 nan 0.000 0.529 225 T N -0.981 113.533 114.554 -0.066 0.000 3.291 225 T HA 0.540 4.890 4.350 -0.001 0.000 0.344 225 T C 0.760 175.437 174.700 -0.039 0.000 1.293 225 T CA -0.040 62.027 62.100 -0.055 0.000 1.108 225 T CB 0.913 69.749 68.868 -0.054 0.000 1.231 225 T HN 1.050 nan 8.240 nan 0.000 0.474 226 G N 1.846 110.626 108.800 -0.033 0.000 3.042 226 G HA2 0.403 4.362 3.960 -0.001 0.000 0.212 226 G HA3 0.403 4.362 3.960 -0.001 0.000 0.212 226 G C 1.556 176.445 174.900 -0.018 0.000 1.166 226 G CA 0.697 45.783 45.100 -0.023 0.000 0.767 226 G HN 1.072 nan 8.290 nan 0.000 0.546 227 A N 1.671 124.479 122.820 -0.020 0.000 1.881 227 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 227 A C 2.812 180.386 177.584 -0.016 0.000 1.215 227 A CA 2.655 54.681 52.037 -0.017 0.000 0.648 227 A CB -1.004 17.986 19.000 -0.017 0.000 0.832 227 A HN 0.851 nan 8.150 nan 0.000 0.455 228 A N -0.849 121.963 122.820 -0.014 0.000 1.902 228 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 228 A C 2.117 179.697 177.584 -0.007 0.000 1.181 228 A CA 1.916 53.947 52.037 -0.010 0.000 0.623 228 A CB -0.466 18.532 19.000 -0.004 0.000 0.818 228 A HN 0.592 nan 8.150 nan 0.000 0.443 229 K N -0.445 119.950 120.400 -0.008 0.000 1.978 229 K HA -0.138 4.182 4.320 -0.001 0.000 0.214 229 K C 2.306 178.902 176.600 -0.006 0.000 1.049 229 K CA 1.247 57.530 56.287 -0.006 0.000 0.939 229 K CB -0.515 31.980 32.500 -0.008 0.000 0.721 229 K HN 0.414 nan 8.250 nan 0.000 0.441 230 A N 1.271 124.086 122.820 -0.008 0.000 2.038 230 A HA -0.236 4.084 4.320 -0.001 0.000 0.224 230 A C 2.366 179.947 177.584 -0.006 0.000 1.190 230 A CA 2.117 54.150 52.037 -0.007 0.000 0.668 230 A CB -1.060 17.938 19.000 -0.004 0.000 0.820 230 A HN 0.146 nan 8.150 nan 0.000 0.474 231 V N -0.361 119.549 119.914 -0.006 0.000 2.237 231 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 231 V C 2.841 178.936 176.094 0.002 0.000 1.046 231 V CA 2.097 64.396 62.300 -0.002 0.000 1.007 231 V CB -1.581 30.238 31.823 -0.006 0.000 0.638 231 V HN 0.644 nan 8.190 nan 0.000 0.445 232 G N -1.122 107.678 108.800 0.001 0.000 2.549 232 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.222 232 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.222 232 G C 1.546 176.446 174.900 -0.001 0.000 1.100 232 G CA 1.174 46.276 45.100 0.003 0.000 0.739 232 G HN 0.433 nan 8.290 nan 0.000 0.577 233 M N -0.628 118.968 119.600 -0.007 0.000 2.160 233 M HA 0.037 4.517 4.480 -0.001 0.000 0.264 233 M C 2.590 178.880 176.300 -0.017 0.000 1.073 233 M CA 0.835 56.125 55.300 -0.017 0.000 1.142 233 M CB -0.017 32.567 32.600 -0.027 0.000 1.358 233 M HN 0.125 nan 8.290 nan 0.000 0.422 234 V N 0.102 120.012 119.914 -0.007 0.000 2.719 234 V HA -0.028 4.091 4.120 -0.001 0.000 0.252 234 V C 0.995 177.112 176.094 0.037 0.000 1.065 234 V CA 1.074 63.379 62.300 0.008 0.000 1.086 234 V CB 0.128 31.959 31.823 0.013 0.000 0.700 234 V HN 0.310 nan 8.190 nan 0.000 0.467 235 I N 0.575 121.165 120.570 0.033 0.000 2.668 235 I HA 0.223 4.393 4.170 -0.001 0.000 0.276 235 I C -1.912 174.219 176.117 0.023 0.000 1.139 235 I CA -1.400 59.926 61.300 0.043 0.000 1.133 235 I CB 1.824 39.856 38.000 0.053 0.000 1.327 235 I HN 0.123 nan 8.210 nan 0.000 0.520 236 P HA -0.213 nan 4.420 nan 0.000 0.217 236 P C 1.797 179.102 177.300 0.010 0.000 1.148 236 P CA 1.141 64.247 63.100 0.011 0.000 0.828 236 P CB 0.247 31.953 31.700 0.010 0.000 0.783 237 S N -0.623 115.083 115.700 0.010 0.000 2.444 237 S HA -0.201 4.269 4.470 -0.001 0.000 0.244 237 S C 1.548 176.153 174.600 0.009 0.000 1.025 237 S CA 2.127 60.331 58.200 0.006 0.000 0.995 237 S CB -1.317 61.883 63.200 -0.001 0.000 0.781 237 S HN 0.368 nan 8.310 nan 0.000 0.496 238 T N -1.833 112.726 114.554 0.010 0.000 3.182 238 T HA 0.354 4.704 4.350 -0.001 0.000 0.277 238 T C 0.153 174.860 174.700 0.012 0.000 1.013 238 T CA -0.489 61.618 62.100 0.012 0.000 0.900 238 T CB -0.108 68.763 68.868 0.006 0.000 1.098 238 T HN 0.369 nan 8.240 nan 0.000 0.543 239 Q N 1.084 120.890 119.800 0.010 0.000 2.255 239 Q HA 0.412 4.752 4.340 -0.001 0.000 0.280 239 Q C 1.266 177.272 176.000 0.011 0.000 1.068 239 Q CA 1.217 57.025 55.803 0.008 0.000 0.911 239 Q CB 0.009 28.750 28.738 0.006 0.000 1.157 239 Q HN 0.737 nan 8.270 nan 0.000 0.380 240 G N 3.275 112.081 108.800 0.010 0.000 2.160 240 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.251 240 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.251 240 G C 0.477 175.387 174.900 0.018 0.000 1.008 240 G CA 0.547 45.654 45.100 0.011 0.000 0.724 240 G HN 0.672 nan 8.290 nan 0.000 0.514 241 K N -1.230 119.184 120.400 0.023 0.000 2.367 241 K HA 0.410 4.730 4.320 -0.001 0.000 0.195 241 K C 0.946 177.571 176.600 0.042 0.000 1.060 241 K CA 0.059 56.368 56.287 0.036 0.000 1.022 241 K CB 0.755 33.280 32.500 0.042 0.000 0.894 241 K HN 0.380 nan 8.250 nan 0.000 0.540 242 L N 0.099 121.340 121.223 0.031 0.000 2.322 242 L HA 0.438 4.778 4.340 -0.001 0.000 0.269 242 L C -0.020 176.862 176.870 0.021 0.000 1.012 242 L CA -0.436 54.422 54.840 0.031 0.000 0.815 242 L CB 2.184 44.255 42.059 0.019 0.000 1.295 242 L HN -0.120 nan 8.230 nan 0.000 0.438 243 T N -0.114 114.454 114.554 0.023 0.000 2.658 243 T HA 0.745 5.094 4.350 -0.001 0.000 0.305 243 T C -1.246 173.460 174.700 0.010 0.000 1.551 243 T CA 0.121 62.227 62.100 0.011 0.000 0.985 243 T CB 1.631 70.503 68.868 0.007 0.000 1.731 243 T HN 1.006 nan 8.240 nan 0.000 0.486 244 G N 0.538 109.336 108.800 -0.004 0.000 2.313 244 G HA2 0.544 4.504 3.960 -0.001 0.000 0.296 244 G HA3 0.544 4.504 3.960 -0.001 0.000 0.296 244 G C -1.579 173.298 174.900 -0.038 0.000 1.356 244 G CA -0.089 45.005 45.100 -0.009 0.000 0.833 244 G HN 1.094 nan 8.290 nan 0.000 0.552 245 M N -1.185 118.382 119.600 -0.055 0.000 2.664 245 M HA 0.937 5.417 4.480 -0.001 0.000 0.279 245 M C -0.510 175.707 176.300 -0.139 0.000 1.275 245 M CA -1.087 54.141 55.300 -0.121 0.000 0.829 245 M CB 2.089 34.576 32.600 -0.189 0.000 1.727 245 M HN 1.709 nan 8.290 nan 0.000 0.459 246 A N 0.860 123.551 122.820 -0.215 0.000 2.374 246 A HA 0.904 5.224 4.320 -0.001 0.000 0.317 246 A C -1.902 175.505 177.584 -0.297 0.000 1.094 246 A CA -0.526 51.423 52.037 -0.148 0.000 0.765 246 A CB 1.053 20.003 19.000 -0.084 0.000 1.268 246 A HN 0.695 nan 8.150 nan 0.000 0.438 247 F N 1.742 121.720 119.950 0.046 0.000 2.467 247 F HA 0.490 5.017 4.527 -0.000 0.000 0.336 247 F C 0.646 176.489 175.800 0.072 0.000 1.123 247 F CA -0.429 57.599 58.000 0.047 0.000 0.964 247 F CB 1.884 40.905 39.000 0.036 0.000 1.136 247 F HN 0.431 nan 8.300 nan 0.000 0.447 248 R N 3.129 123.775 120.500 0.243 0.000 2.229 248 R HA 0.617 4.956 4.340 -0.001 0.000 0.328 248 R C -0.841 175.581 176.300 0.202 0.000 1.009 248 R CA -0.540 55.686 56.100 0.209 0.000 0.864 248 R CB 1.555 31.956 30.300 0.169 0.000 1.085 248 R HN 0.543 nan 8.270 nan 0.000 0.453 249 V N 0.450 120.462 119.914 0.163 0.000 2.914 249 V HA 0.528 4.647 4.120 -0.001 0.000 0.314 249 V C -2.485 173.670 176.094 0.102 0.000 1.084 249 V CA -2.852 59.520 62.300 0.120 0.000 0.963 249 V CB 2.301 34.165 31.823 0.069 0.000 1.025 249 V HN 0.459 nan 8.190 nan 0.000 0.432 250 P HA 0.182 nan 4.420 nan 0.000 0.238 250 P C -0.166 177.140 177.300 0.009 0.000 1.679 250 P CA 0.710 63.935 63.100 0.208 0.000 1.080 250 P CB -0.874 30.932 31.700 0.177 0.000 1.961 251 T N -3.207 111.159 114.554 -0.312 0.000 2.912 251 T HA 0.629 4.979 4.350 -0.001 0.000 0.299 251 T C 0.852 175.090 174.700 -0.772 0.000 1.052 251 T CA -0.730 61.143 62.100 -0.378 0.000 0.996 251 T CB 2.084 70.830 68.868 -0.204 0.000 1.070 251 T HN -0.062 nan 8.240 nan 0.000 0.465 252 A N 1.243 123.758 122.820 -0.509 0.000 2.072 252 A HA 0.404 4.724 4.320 -0.001 0.000 0.216 252 A C 0.647 178.066 177.584 -0.275 0.000 1.156 252 A CA 0.877 52.649 52.037 -0.442 0.000 0.701 252 A CB -0.532 18.401 19.000 -0.112 0.000 0.816 252 A HN 0.913 nan 8.150 nan 0.000 0.458 253 D N -3.402 116.853 120.400 -0.242 0.000 2.653 253 D HA 0.432 5.072 4.640 -0.001 0.000 0.258 253 D C -1.132 175.066 176.300 -0.169 0.000 1.252 253 D CA 0.491 54.387 54.000 -0.173 0.000 0.777 253 D CB 1.489 42.212 40.800 -0.128 0.000 1.339 253 D HN 0.524 nan 8.370 nan 0.000 0.422 254 V N 0.044 119.856 119.914 -0.170 0.000 3.417 254 V HA 0.131 4.251 4.120 -0.001 0.000 0.490 254 V C -0.365 175.520 176.094 -0.348 0.000 0.682 254 V CA 0.195 62.387 62.300 -0.179 0.000 2.037 254 V CB -1.158 30.660 31.823 -0.009 0.000 2.479 254 V HN 0.727 nan 8.190 nan 0.000 0.504 255 S N 0.730 116.091 115.700 -0.566 0.000 2.776 255 S HA 0.954 5.424 4.470 -0.001 0.000 0.292 255 S C -0.614 173.685 174.600 -0.502 0.000 1.187 255 S CA -0.197 57.606 58.200 -0.661 0.000 0.834 255 S CB 2.362 64.906 63.200 -1.094 0.000 1.199 255 S HN 2.177 nan 8.310 nan 0.000 0.514 256 V N 0.705 120.419 119.914 -0.333 0.000 2.969 256 V HA 0.722 4.842 4.120 -0.001 0.000 0.304 256 V C -1.727 174.309 176.094 -0.097 0.000 1.192 256 V CA -0.420 61.681 62.300 -0.331 0.000 0.962 256 V CB 1.823 33.078 31.823 -0.946 0.000 1.045 256 V HN 0.711 nan 8.190 nan 0.000 0.428 257 V N 4.261 124.144 119.914 -0.051 0.000 2.532 257 V HA 0.615 4.734 4.120 -0.001 0.000 0.295 257 V C -0.748 175.301 176.094 -0.075 0.000 1.041 257 V CA -0.236 62.063 62.300 -0.003 0.000 0.926 257 V CB 1.894 33.728 31.823 0.018 0.000 0.992 257 V HN 0.991 nan 8.190 nan 0.000 0.457 258 D N 3.482 123.865 120.400 -0.028 0.000 2.378 258 D HA 0.350 4.989 4.640 -0.001 0.000 0.265 258 D C -1.072 175.235 176.300 0.013 0.000 1.229 258 D CA -0.320 53.665 54.000 -0.025 0.000 0.914 258 D CB 1.181 41.970 40.800 -0.018 0.000 1.140 258 D HN 0.320 nan 8.370 nan 0.000 0.516 259 L N 2.532 123.770 121.223 0.024 0.000 2.307 259 L HA 0.673 5.013 4.340 -0.001 0.000 0.282 259 L C -0.658 176.272 176.870 0.101 0.000 1.051 259 L CA 0.146 55.021 54.840 0.059 0.000 0.804 259 L CB 1.812 43.898 42.059 0.046 0.000 1.197 259 L HN 0.216 nan 8.230 nan 0.000 0.431 260 T N 6.525 121.144 114.554 0.108 0.000 2.906 260 T HA 0.588 4.937 4.350 -0.001 0.000 0.302 260 T C -0.916 173.869 174.700 0.141 0.000 1.002 260 T CA -0.158 61.960 62.100 0.031 0.000 0.988 260 T CB 0.357 69.183 68.868 -0.069 0.000 0.972 260 T HN 0.463 nan 8.240 nan 0.000 0.447 261 F N 1.435 121.348 119.950 -0.063 0.000 2.675 261 F HA 0.864 5.391 4.527 -0.001 0.000 0.324 261 F C -1.659 174.206 175.800 0.107 0.000 1.106 261 F CA -1.944 56.084 58.000 0.047 0.000 0.970 261 F CB 1.062 40.100 39.000 0.063 0.000 1.385 261 F HN 0.318 nan 8.300 nan 0.000 0.489 262 I N 2.357 123.020 120.570 0.154 0.000 2.382 262 I HA 0.593 4.763 4.170 -0.001 0.000 0.286 262 I C 0.122 176.359 176.117 0.201 0.000 1.002 262 I CA -0.877 60.463 61.300 0.067 0.000 1.135 262 I CB 1.370 39.451 38.000 0.134 0.000 1.288 262 I HN 0.977 nan 8.210 nan 0.000 0.448 263 A N 4.176 127.077 122.820 0.134 0.000 2.296 263 A HA 0.330 4.650 4.320 -0.001 0.000 0.264 263 A C 1.001 178.733 177.584 0.247 0.000 1.097 263 A CA -0.041 52.217 52.037 0.370 0.000 0.811 263 A CB 0.523 19.808 19.000 0.475 0.000 1.072 263 A HN 0.696 nan 8.150 nan 0.000 0.495 264 T N -0.751 113.953 114.554 0.250 0.000 3.057 264 T HA 0.159 4.509 4.350 -0.001 0.000 0.254 264 T C 0.721 175.499 174.700 0.131 0.000 1.094 264 T CA 0.961 63.158 62.100 0.162 0.000 1.088 264 T CB -0.291 68.661 68.868 0.139 0.000 0.934 264 T HN 0.811 nan 8.240 nan 0.000 0.497 265 R N 0.057 120.656 120.500 0.165 0.000 2.781 265 R HA 0.562 4.902 4.340 -0.001 0.000 0.269 265 R C -1.949 174.457 176.300 0.176 0.000 1.025 265 R CA -0.929 55.251 56.100 0.133 0.000 0.914 265 R CB 0.575 30.936 30.300 0.102 0.000 1.236 265 R HN -0.198 nan 8.270 nan 0.000 0.465 266 D N 1.127 121.612 120.400 0.141 0.000 2.414 266 D HA 0.311 4.951 4.640 -0.001 0.000 0.242 266 D C -0.249 176.182 176.300 0.218 0.000 1.129 266 D CA 0.703 54.800 54.000 0.162 0.000 0.885 266 D CB 1.279 42.145 40.800 0.111 0.000 1.198 266 D HN 0.656 nan 8.370 nan 0.000 0.437 267 T N -1.544 113.179 114.554 0.282 0.000 2.618 267 T HA 0.730 5.080 4.350 -0.001 0.000 0.293 267 T C -0.777 174.048 174.700 0.208 0.000 1.093 267 T CA -0.953 61.281 62.100 0.223 0.000 1.061 267 T CB 1.002 69.956 68.868 0.143 0.000 1.498 267 T HN 0.303 nan 8.240 nan 0.000 0.494 268 S N -0.731 114.987 115.700 0.030 0.000 2.569 268 S HA 0.614 5.084 4.470 -0.001 0.000 0.280 268 S C 0.506 174.976 174.600 -0.217 0.000 1.111 268 S CA -0.764 57.450 58.200 0.023 0.000 0.887 268 S CB 1.753 64.979 63.200 0.044 0.000 1.095 268 S HN 0.591 nan 8.310 nan 0.000 0.476 269 I N 1.520 122.003 120.570 -0.145 0.000 2.315 269 I HA -0.055 4.114 4.170 -0.001 0.000 0.248 269 I C 2.064 178.091 176.117 -0.150 0.000 1.117 269 I CA 1.542 62.700 61.300 -0.237 0.000 1.404 269 I CB -0.402 37.573 38.000 -0.042 0.000 1.071 269 I HN 0.622 nan 8.210 nan 0.000 0.419 270 K N 0.673 121.034 120.400 -0.065 0.000 2.127 270 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 270 K C 1.898 178.468 176.600 -0.050 0.000 1.047 270 K CA 1.861 58.127 56.287 -0.034 0.000 0.927 270 K CB -0.358 32.140 32.500 -0.003 0.000 0.716 270 K HN 0.579 nan 8.250 nan 0.000 0.450 271 E N -0.219 119.938 120.200 -0.072 0.000 2.190 271 E HA 0.038 4.388 4.350 -0.001 0.000 0.191 271 E C 2.159 178.693 176.600 -0.109 0.000 0.978 271 E CA 0.276 56.659 56.400 -0.029 0.000 0.839 271 E CB -0.022 29.715 29.700 0.062 0.000 0.787 271 E HN 0.211 nan 8.360 nan 0.000 0.473 272 I N 1.670 122.028 120.570 -0.354 0.000 2.202 272 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 272 I C 2.285 178.204 176.117 -0.330 0.000 1.091 272 I CA 1.332 62.293 61.300 -0.566 0.000 1.368 272 I CB -0.245 37.304 38.000 -0.753 0.000 1.058 272 I HN 0.050 nan 8.210 nan 0.000 0.410 273 D N 1.193 121.469 120.400 -0.206 0.000 2.126 273 D HA -0.261 4.379 4.640 -0.001 0.000 0.190 273 D C 2.172 178.394 176.300 -0.130 0.000 1.001 273 D CA 2.045 55.995 54.000 -0.083 0.000 0.841 273 D CB 0.009 40.834 40.800 0.040 0.000 0.949 273 D HN 0.321 nan 8.370 nan 0.000 0.446 274 A N 0.351 123.118 122.820 -0.090 0.000 1.877 274 A HA -0.008 4.312 4.320 -0.001 0.000 0.216 274 A C 2.412 179.958 177.584 -0.064 0.000 1.186 274 A CA 2.517 54.513 52.037 -0.070 0.000 0.620 274 A CB -1.250 17.738 19.000 -0.021 0.000 0.822 274 A HN 0.367 nan 8.150 nan 0.000 0.443 275 A N -0.226 122.584 122.820 -0.017 0.000 1.908 275 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 275 A C 2.203 179.758 177.584 -0.047 0.000 1.181 275 A CA 1.669 53.736 52.037 0.051 0.000 0.627 275 A CB -0.675 18.476 19.000 0.250 0.000 0.818 275 A HN 0.493 nan 8.150 nan 0.000 0.445 276 L N -0.856 120.250 121.223 -0.195 0.000 1.994 276 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 276 L C 2.617 179.342 176.870 -0.241 0.000 1.071 276 L CA 1.951 56.602 54.840 -0.316 0.000 0.745 276 L CB -0.488 41.125 42.059 -0.742 0.000 0.892 276 L HN 0.344 nan 8.230 nan 0.000 0.431 277 K N -0.391 119.824 120.400 -0.307 0.000 2.103 277 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 277 K C 2.278 178.816 176.600 -0.104 0.000 1.048 277 K CA 1.238 57.272 56.287 -0.422 0.000 0.930 277 K CB -0.197 31.869 32.500 -0.724 0.000 0.716 277 K HN 0.186 nan 8.250 nan 0.000 0.444 278 R N 0.672 121.131 120.500 -0.069 0.000 2.092 278 R HA -0.054 4.286 4.340 -0.001 0.000 0.231 278 R C 2.125 178.429 176.300 0.008 0.000 1.119 278 R CA 1.181 57.286 56.100 0.009 0.000 0.970 278 R CB -0.140 30.183 30.300 0.037 0.000 0.864 278 R HN 0.183 nan 8.270 nan 0.000 0.440 279 A N -0.206 122.574 122.820 -0.067 0.000 2.121 279 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 279 A C 2.015 179.457 177.584 -0.236 0.000 1.154 279 A CA 1.411 53.269 52.037 -0.299 0.000 0.679 279 A CB -0.188 18.539 19.000 -0.455 0.000 0.795 279 A HN 0.334 nan 8.150 nan 0.000 0.458 280 S N -0.106 115.562 115.700 -0.052 0.000 2.387 280 S HA -0.075 4.395 4.470 -0.001 0.000 0.226 280 S C 1.643 176.268 174.600 0.042 0.000 1.026 280 S CA 1.349 59.578 58.200 0.048 0.000 0.972 280 S CB -0.105 63.266 63.200 0.285 0.000 0.814 280 S HN 0.713 nan 8.310 nan 0.000 0.477 281 K N 0.726 121.164 120.400 0.064 0.000 2.404 281 K HA 0.180 4.500 4.320 -0.001 0.000 0.194 281 K C 0.604 177.230 176.600 0.042 0.000 1.023 281 K CA 0.450 56.773 56.287 0.059 0.000 1.094 281 K CB 0.404 32.956 32.500 0.085 0.000 0.841 281 K HN 0.243 nan 8.250 nan 0.000 0.523 282 T N -0.488 114.079 114.554 0.021 0.000 1.672 282 T HA 0.015 4.364 4.350 -0.001 0.000 0.180 282 T C 1.105 175.841 174.700 0.059 0.000 0.699 282 T CA -0.399 61.747 62.100 0.077 0.000 1.153 282 T CB -0.631 68.339 68.868 0.170 0.000 3.217 282 T HN 0.233 nan 8.240 nan 0.000 0.426 283 Y N 0.567 120.886 120.300 0.032 0.000 2.509 283 Y HA 0.321 4.871 4.550 -0.000 0.000 0.293 283 Y C 1.577 177.485 175.900 0.013 0.000 1.133 283 Y CA 0.547 58.664 58.100 0.029 0.000 1.283 283 Y CB -0.468 38.017 38.460 0.043 0.000 1.001 283 Y HN 0.048 nan 8.280 nan 0.000 0.555 284 M N 1.433 120.801 119.600 -0.386 0.000 2.655 284 M HA 0.175 4.654 4.480 -0.001 0.000 0.311 284 M C -0.062 176.147 176.300 -0.153 0.000 1.229 284 M CA -0.067 55.070 55.300 -0.270 0.000 0.972 284 M CB -0.147 32.230 32.600 -0.371 0.000 1.366 284 M HN 0.125 nan 8.290 nan 0.000 0.500 285 K N 1.531 121.875 120.400 -0.094 0.000 2.451 285 K HA -0.034 4.286 4.320 -0.001 0.000 0.280 285 K C 0.241 176.813 176.600 -0.047 0.000 1.020 285 K CA 0.708 56.966 56.287 -0.049 0.000 1.008 285 K CB 0.311 32.802 32.500 -0.015 0.000 0.917 285 K HN 0.384 nan 8.250 nan 0.000 0.478 286 N N 1.420 120.098 118.700 -0.038 0.000 2.967 286 N HA -0.234 4.506 4.740 -0.001 0.000 0.218 286 N C 0.392 175.871 175.510 -0.052 0.000 0.870 286 N CA 1.323 54.350 53.050 -0.038 0.000 1.030 286 N CB -0.615 37.851 38.487 -0.035 0.000 1.027 286 N HN 0.411 nan 8.380 nan 0.000 0.603 287 I N -0.073 120.456 120.570 -0.069 0.000 2.641 287 I HA 0.171 4.341 4.170 -0.001 0.000 0.232 287 I C 1.126 177.213 176.117 -0.050 0.000 1.060 287 I CA 0.356 61.608 61.300 -0.081 0.000 1.417 287 I CB -1.123 36.801 38.000 -0.126 0.000 1.227 287 I HN 0.181 nan 8.210 nan 0.000 0.434 288 L N 1.397 122.585 121.223 -0.059 0.000 2.367 288 L HA 0.571 4.911 4.340 -0.001 0.000 0.275 288 L C 0.133 177.020 176.870 0.030 0.000 1.129 288 L CA 0.372 55.200 54.840 -0.018 0.000 0.839 288 L CB 0.612 42.639 42.059 -0.053 0.000 1.133 288 L HN 0.276 nan 8.230 nan 0.000 0.453 289 G N 3.674 112.526 108.800 0.086 0.000 2.685 289 G HA2 0.625 4.585 3.960 -0.001 0.000 0.298 289 G HA3 0.625 4.585 3.960 -0.001 0.000 0.298 289 G C -1.908 173.141 174.900 0.249 0.000 1.277 289 G CA -0.336 44.832 45.100 0.113 0.000 0.986 289 G HN 0.857 nan 8.290 nan 0.000 0.487 290 Y N -1.783 118.601 120.300 0.139 0.000 2.552 290 Y HA 0.780 5.329 4.550 -0.001 0.000 0.337 290 Y C -0.751 175.230 175.900 0.136 0.000 1.094 290 Y CA -1.073 57.145 58.100 0.196 0.000 1.028 290 Y CB 1.881 40.517 38.460 0.293 0.000 1.321 290 Y HN 0.747 nan 8.280 nan 0.000 0.456 291 T N 1.476 116.183 114.554 0.255 0.000 2.916 291 T HA 0.469 4.819 4.350 -0.001 0.000 0.292 291 T C -1.268 173.553 174.700 0.202 0.000 1.055 291 T CA -0.354 61.820 62.100 0.123 0.000 1.009 291 T CB 1.201 70.143 68.868 0.123 0.000 1.118 291 T HN 0.865 nan 8.240 nan 0.000 0.497 292 D N 1.292 121.772 120.400 0.134 0.000 2.819 292 D HA 0.283 4.922 4.640 -0.001 0.000 0.326 292 D C 0.232 176.558 176.300 0.042 0.000 1.408 292 D CA -0.433 53.626 54.000 0.098 0.000 0.811 292 D CB 0.240 41.121 40.800 0.135 0.000 1.148 292 D HN 0.589 nan 8.370 nan 0.000 0.457 293 E N 0.163 120.373 120.200 0.016 0.000 2.518 293 E HA 0.327 4.677 4.350 -0.001 0.000 0.248 293 E C -0.127 176.465 176.600 -0.014 0.000 1.028 293 E CA -0.863 55.527 56.400 -0.017 0.000 0.922 293 E CB 0.972 30.637 29.700 -0.059 0.000 1.299 293 E HN 0.002 nan 8.360 nan 0.000 0.457 294 E N 1.437 121.615 120.200 -0.037 0.000 2.597 294 E HA 0.234 4.584 4.350 -0.001 0.000 0.235 294 E C -0.468 176.091 176.600 -0.069 0.000 1.155 294 E CA -0.099 56.286 56.400 -0.025 0.000 1.199 294 E CB -0.108 29.580 29.700 -0.020 0.000 1.409 294 E HN 0.284 nan 8.360 nan 0.000 0.453 295 L N 0.706 121.870 121.223 -0.099 0.000 2.421 295 L HA 0.433 4.773 4.340 -0.001 0.000 0.263 295 L C 0.704 177.443 176.870 -0.217 0.000 1.122 295 L CA -0.887 53.802 54.840 -0.250 0.000 0.804 295 L CB 0.848 42.624 42.059 -0.471 0.000 1.150 295 L HN 0.031 nan 8.230 nan 0.000 0.457 296 V N -2.360 117.364 119.914 -0.318 0.000 3.182 296 V HA 0.442 4.562 4.120 -0.001 0.000 0.311 296 V C 0.933 176.800 176.094 -0.378 0.000 1.221 296 V CA -0.004 62.150 62.300 -0.243 0.000 1.060 296 V CB 1.307 33.065 31.823 -0.109 0.000 1.164 296 V HN 0.862 nan 8.190 nan 0.000 0.466 297 S N 0.465 116.053 115.700 -0.187 0.000 2.383 297 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 297 S C 1.875 176.414 174.600 -0.101 0.000 1.030 297 S CA 1.617 59.769 58.200 -0.081 0.000 1.002 297 S CB -1.051 62.213 63.200 0.106 0.000 0.829 297 S HN 1.736 nan 8.310 nan 0.000 0.467 298 A N 1.672 124.399 122.820 -0.155 0.000 2.125 298 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 298 A C 1.645 179.080 177.584 -0.250 0.000 1.156 298 A CA 1.367 53.303 52.037 -0.169 0.000 0.671 298 A CB -0.472 18.437 19.000 -0.151 0.000 0.794 298 A HN 0.522 nan 8.150 nan 0.000 0.459 299 D N -1.394 118.758 120.400 -0.412 0.000 2.349 299 D HA 0.084 4.724 4.640 -0.001 0.000 0.215 299 D C 0.133 175.986 176.300 -0.745 0.000 1.016 299 D CA 0.483 54.116 54.000 -0.612 0.000 0.870 299 D CB -0.058 40.257 40.800 -0.808 0.000 0.917 299 D HN 0.542 nan 8.370 nan 0.000 0.524 300 F N 0.575 120.363 119.950 -0.270 0.000 2.639 300 F HA 0.307 4.834 4.527 -0.000 0.000 0.300 300 F C 0.919 176.632 175.800 -0.144 0.000 1.109 300 F CA -0.450 57.433 58.000 -0.194 0.000 1.335 300 F CB 0.097 38.993 39.000 -0.173 0.000 1.014 300 F HN -0.261 nan 8.300 nan 0.000 0.537 301 I N 0.396 120.912 120.570 -0.090 0.000 2.517 301 I HA -0.013 4.157 4.170 -0.001 0.000 0.285 301 I C 0.944 176.921 176.117 -0.233 0.000 1.106 301 I CA 0.382 61.601 61.300 -0.136 0.000 1.402 301 I CB 0.362 38.241 38.000 -0.202 0.000 1.399 301 I HN 0.234 nan 8.210 nan 0.000 0.535 302 S N 2.260 117.755 115.700 -0.342 0.000 3.171 302 S HA -0.169 4.301 4.470 -0.001 0.000 0.279 302 S C 0.204 174.426 174.600 -0.631 0.000 1.294 302 S CA 0.655 58.192 58.200 -1.104 0.000 1.077 302 S CB -1.071 61.538 63.200 -0.984 0.000 1.298 302 S HN 0.867 nan 8.310 nan 0.000 0.666 303 D N 1.954 122.273 120.400 -0.135 0.000 2.348 303 D HA 0.332 4.972 4.640 -0.001 0.000 0.253 303 D C 1.079 177.521 176.300 0.238 0.000 1.161 303 D CA 0.729 54.769 54.000 0.067 0.000 0.876 303 D CB 1.015 41.902 40.800 0.146 0.000 1.160 303 D HN 0.385 nan 8.370 nan 0.000 0.459 304 S N 3.261 119.069 115.700 0.179 0.000 2.575 304 S HA 0.137 4.607 4.470 -0.001 0.000 0.215 304 S C 0.862 175.451 174.600 -0.017 0.000 0.966 304 S CA -0.441 57.786 58.200 0.045 0.000 0.911 304 S CB 0.390 63.363 63.200 -0.379 0.000 0.780 304 S HN 0.270 nan 8.310 nan 0.000 0.514 305 R N 1.128 121.661 120.500 0.056 0.000 2.679 305 R HA 0.443 4.783 4.340 -0.001 0.000 0.269 305 R C 1.292 177.639 176.300 0.078 0.000 1.076 305 R CA 0.248 56.377 56.100 0.047 0.000 1.160 305 R CB 0.278 30.616 30.300 0.064 0.000 1.054 305 R HN 0.133 nan 8.270 nan 0.000 0.507 306 S N -0.641 115.082 115.700 0.038 0.000 2.446 306 S HA 0.033 4.503 4.470 -0.001 0.000 0.225 306 S C 0.174 174.791 174.600 0.028 0.000 1.016 306 S CA 0.674 58.895 58.200 0.033 0.000 0.943 306 S CB 0.174 63.361 63.200 -0.023 0.000 0.786 306 S HN 0.536 nan 8.310 nan 0.000 0.508 307 S N 0.144 115.871 115.700 0.044 0.000 2.563 307 S HA 0.542 5.011 4.470 -0.001 0.000 0.279 307 S C -1.696 172.965 174.600 0.101 0.000 1.155 307 S CA -0.742 57.487 58.200 0.049 0.000 0.928 307 S CB 0.573 63.768 63.200 -0.008 0.000 1.107 307 S HN 0.198 nan 8.310 nan 0.000 0.462 308 I N 5.146 125.795 120.570 0.132 0.000 2.437 308 I HA 0.291 4.461 4.170 -0.001 0.000 0.279 308 I C -0.717 175.548 176.117 0.248 0.000 1.028 308 I CA -0.813 60.590 61.300 0.171 0.000 1.142 308 I CB 0.943 39.016 38.000 0.122 0.000 1.266 308 I HN 0.680 nan 8.210 nan 0.000 0.461 309 Y N 6.032 126.420 120.300 0.147 0.000 2.745 309 Y HA -0.074 4.476 4.550 -0.000 0.000 0.335 309 Y C 0.479 176.514 175.900 0.225 0.000 1.212 309 Y CA 0.053 58.240 58.100 0.146 0.000 1.535 309 Y CB 0.086 38.626 38.460 0.132 0.000 1.220 309 Y HN 0.487 nan 8.280 nan 0.000 0.531 310 D N 4.535 124.882 120.400 -0.088 0.000 2.365 310 D HA 0.027 4.667 4.640 -0.001 0.000 0.237 310 D C 0.785 176.761 176.300 -0.540 0.000 1.190 310 D CA 0.305 54.260 54.000 -0.075 0.000 0.867 310 D CB 1.365 42.298 40.800 0.222 0.000 1.050 310 D HN 0.739 nan 8.370 nan 0.000 0.491 311 S N 4.101 119.463 115.700 -0.563 0.000 2.335 311 S HA -0.107 4.363 4.470 -0.001 0.000 0.217 311 S C 1.674 176.138 174.600 -0.226 0.000 1.032 311 S CA 0.948 58.784 58.200 -0.607 0.000 0.985 311 S CB 0.105 63.163 63.200 -0.237 0.000 0.896 311 S HN 0.475 nan 8.310 nan 0.000 0.445 312 K N 1.034 121.382 120.400 -0.088 0.000 2.103 312 K HA -0.066 4.254 4.320 -0.001 0.000 0.207 312 K C 2.392 178.984 176.600 -0.014 0.000 1.048 312 K CA 1.142 57.414 56.287 -0.024 0.000 0.930 312 K CB -0.498 32.008 32.500 0.009 0.000 0.716 312 K HN 0.465 nan 8.250 nan 0.000 0.444 313 A N 1.355 124.170 122.820 -0.007 0.000 1.865 313 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 313 A C 2.319 179.895 177.584 -0.013 0.000 1.191 313 A CA 2.317 54.360 52.037 0.010 0.000 0.623 313 A CB -1.156 17.866 19.000 0.037 0.000 0.826 313 A HN 0.289 nan 8.150 nan 0.000 0.444 314 T N 0.732 115.260 114.554 -0.043 0.000 2.529 314 T HA -0.186 4.164 4.350 -0.001 0.000 0.261 314 T C 1.842 176.553 174.700 0.018 0.000 1.110 314 T CA 1.756 63.857 62.100 0.002 0.000 1.192 314 T CB -0.678 68.219 68.868 0.049 0.000 0.864 314 T HN 0.342 nan 8.240 nan 0.000 0.407 315 L N 0.674 121.904 121.223 0.011 0.000 2.129 315 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 315 L C 2.890 179.772 176.870 0.020 0.000 1.087 315 L CA 1.338 56.192 54.840 0.022 0.000 0.757 315 L CB -0.529 41.541 42.059 0.018 0.000 0.896 315 L HN 0.287 nan 8.230 nan 0.000 0.434 316 Q N -0.117 119.691 119.800 0.013 0.000 2.119 316 Q HA -0.090 4.249 4.340 -0.001 0.000 0.201 316 Q C 1.013 177.023 176.000 0.017 0.000 0.972 316 Q CA 1.155 56.967 55.803 0.015 0.000 0.847 316 Q CB 0.253 29.000 28.738 0.014 0.000 0.903 316 Q HN 0.438 nan 8.270 nan 0.000 0.433 317 N N 0.376 119.086 118.700 0.016 0.000 2.328 317 N HA 0.134 4.874 4.740 -0.001 0.000 0.247 317 N C -0.878 174.639 175.510 0.012 0.000 1.165 317 N CA 0.014 53.072 53.050 0.012 0.000 0.873 317 N CB 0.432 38.922 38.487 0.005 0.000 1.125 317 N HN 0.220 nan 8.380 nan 0.000 0.513 318 N N 0.359 119.074 118.700 0.025 0.000 2.518 318 N HA 0.401 5.140 4.740 -0.001 0.000 0.284 318 N C -0.208 175.321 175.510 0.032 0.000 1.230 318 N CA -0.580 52.488 53.050 0.030 0.000 0.941 318 N CB 1.801 40.333 38.487 0.076 0.000 1.219 318 N HN -0.074 nan 8.380 nan 0.000 0.560 319 L N 2.100 123.340 121.223 0.028 0.000 2.367 319 L HA 0.283 4.623 4.340 -0.001 0.000 0.275 319 L C -1.915 174.979 176.870 0.040 0.000 1.129 319 L CA -1.560 53.298 54.840 0.029 0.000 0.839 319 L CB 0.326 42.401 42.059 0.027 0.000 1.133 319 L HN 0.287 nan 8.230 nan 0.000 0.453 320 P HA 0.078 nan 4.420 nan 0.000 0.271 320 P C -0.284 177.038 177.300 0.038 0.000 1.216 320 P CA -0.109 63.014 63.100 0.039 0.000 0.776 320 P CB 0.538 32.255 31.700 0.028 0.000 0.881 321 N N -2.182 116.548 118.700 0.049 0.000 2.900 321 N HA -0.205 4.535 4.740 -0.001 0.000 0.240 321 N C 0.050 175.587 175.510 0.045 0.000 0.953 321 N CA 0.561 53.639 53.050 0.045 0.000 0.950 321 N CB -0.907 37.597 38.487 0.028 0.000 1.102 321 N HN 0.534 nan 8.380 nan 0.000 0.593 322 E N 1.305 121.533 120.200 0.048 0.000 2.384 322 E HA 0.136 4.485 4.350 -0.001 0.000 0.266 322 E C 0.888 177.509 176.600 0.036 0.000 1.012 322 E CA 0.512 56.904 56.400 -0.013 0.000 0.901 322 E CB 0.666 30.313 29.700 -0.088 0.000 0.967 322 E HN 0.187 nan 8.360 nan 0.000 0.435 323 R N 2.747 123.219 120.500 -0.048 0.000 2.344 323 R HA 0.252 4.592 4.340 -0.001 0.000 0.209 323 R C 0.880 177.182 176.300 0.005 0.000 0.886 323 R CA 0.055 56.203 56.100 0.081 0.000 1.040 323 R CB 0.520 30.858 30.300 0.063 0.000 1.114 323 R HN 0.289 nan 8.270 nan 0.000 0.547 324 R N -1.522 118.733 120.500 -0.410 0.000 2.561 324 R HA 0.160 4.499 4.340 -0.001 0.000 0.213 324 R C -0.575 175.204 176.300 -0.868 0.000 0.885 324 R CA 0.094 55.960 56.100 -0.390 0.000 1.002 324 R CB 0.201 30.415 30.300 -0.144 0.000 1.432 324 R HN -0.063 nan 8.270 nan 0.000 0.651 325 F N 2.158 121.405 119.950 -1.173 0.000 2.313 325 F HA 0.487 5.013 4.527 -0.000 0.000 0.369 325 F C -0.944 174.260 175.800 -0.992 0.000 1.109 325 F CA -1.696 55.794 58.000 -0.851 0.000 1.132 325 F CB 0.059 38.788 39.000 -0.451 0.000 1.291 325 F HN -0.255 nan 8.300 nan 0.000 0.496 326 F N 3.605 123.097 119.950 -0.764 0.000 2.598 326 F HA 0.575 5.102 4.527 -0.001 0.000 0.327 326 F C -0.508 174.985 175.800 -0.511 0.000 1.057 326 F CA -1.193 56.431 58.000 -0.627 0.000 0.957 326 F CB 1.912 40.540 39.000 -0.621 0.000 1.278 326 F HN 0.283 nan 8.300 nan 0.000 0.484 327 K N 2.013 122.398 120.400 -0.025 0.000 2.482 327 K HA 0.732 5.052 4.320 -0.001 0.000 0.251 327 K C -2.125 174.531 176.600 0.094 0.000 0.936 327 K CA -0.512 55.776 56.287 0.001 0.000 0.791 327 K CB 1.498 33.949 32.500 -0.082 0.000 1.213 327 K HN 0.503 nan 8.250 nan 0.000 0.428 328 I N 3.613 124.257 120.570 0.124 0.000 2.646 328 I HA 0.456 4.625 4.170 -0.001 0.000 0.299 328 I C -0.812 175.351 176.117 0.077 0.000 1.036 328 I CA -1.183 60.203 61.300 0.143 0.000 1.074 328 I CB 1.837 39.918 38.000 0.135 0.000 1.258 328 I HN 0.485 nan 8.210 nan 0.000 0.430 329 V N 3.448 123.407 119.914 0.075 0.000 2.482 329 V HA 0.468 4.588 4.120 -0.001 0.000 0.295 329 V C -0.225 175.816 176.094 -0.088 0.000 1.026 329 V CA -0.375 61.888 62.300 -0.062 0.000 0.856 329 V CB 1.791 33.541 31.823 -0.123 0.000 1.001 329 V HN 0.840 nan 8.190 nan 0.000 0.424 330 S N 3.884 119.491 115.700 -0.154 0.000 2.538 330 S HA 0.738 5.208 4.470 -0.001 0.000 0.288 330 S C -1.279 173.204 174.600 -0.195 0.000 1.108 330 S CA -0.494 57.655 58.200 -0.085 0.000 0.971 330 S CB 0.962 64.181 63.200 0.032 0.000 1.041 330 S HN 0.533 nan 8.310 nan 0.000 0.483 331 W N 3.506 124.724 121.300 -0.137 0.000 2.332 331 W HA 0.674 5.334 4.660 -0.000 0.000 0.351 331 W C -0.344 176.180 176.519 0.008 0.000 1.195 331 W CA -0.307 56.874 57.345 -0.272 0.000 1.334 331 W CB 0.617 29.457 29.460 -1.033 0.000 1.206 331 W HN 0.709 nan 8.180 nan 0.000 0.637 332 Y N -1.353 118.972 120.300 0.043 0.000 2.573 332 Y HA 0.234 4.784 4.550 -0.000 0.000 0.328 332 Y C -1.335 174.623 175.900 0.097 0.000 1.170 332 Y CA -1.573 56.563 58.100 0.060 0.000 1.078 332 Y CB 0.920 39.414 38.460 0.058 0.000 1.341 332 Y HN 0.306 nan 8.280 nan 0.000 0.459 333 D N 3.191 123.720 120.400 0.216 0.000 2.411 333 D HA 0.085 4.724 4.640 -0.001 0.000 0.225 333 D C 0.274 176.719 176.300 0.242 0.000 1.156 333 D CA -0.206 53.900 54.000 0.178 0.000 0.874 333 D CB 0.710 41.675 40.800 0.274 0.000 1.034 333 D HN 0.828 nan 8.370 nan 0.000 0.502 334 N N 3.355 122.113 118.700 0.097 0.000 2.453 334 N HA -0.137 4.603 4.740 -0.001 0.000 0.183 334 N C 0.720 176.372 175.510 0.237 0.000 1.041 334 N CA 0.624 53.796 53.050 0.203 0.000 0.900 334 N CB 0.294 38.815 38.487 0.057 0.000 0.961 334 N HN 0.567 nan 8.380 nan 0.000 0.443 335 E N 0.203 120.566 120.200 0.271 0.000 2.045 335 E HA -0.035 4.315 4.350 -0.001 0.000 0.190 335 E C 1.547 178.348 176.600 0.334 0.000 0.968 335 E CA 0.043 56.621 56.400 0.296 0.000 0.813 335 E CB -0.234 29.694 29.700 0.381 0.000 0.780 335 E HN 0.315 nan 8.360 nan 0.000 0.455 336 W N 1.872 123.268 121.300 0.161 0.000 2.338 336 W HA -0.165 4.494 4.660 -0.000 0.000 0.325 336 W C 2.371 179.023 176.519 0.221 0.000 1.206 336 W CA 2.096 59.519 57.345 0.130 0.000 1.257 336 W CB -0.741 28.780 29.460 0.102 0.000 1.184 336 W HN 0.151 nan 8.180 nan 0.000 0.456 337 G N -0.385 108.640 108.800 0.375 0.000 2.599 337 G HA2 -0.432 3.528 3.960 -0.001 0.000 0.219 337 G HA3 -0.432 3.528 3.960 -0.001 0.000 0.219 337 G C 1.311 176.322 174.900 0.185 0.000 1.193 337 G CA 1.585 46.815 45.100 0.216 0.000 0.778 337 G HN 0.482 nan 8.290 nan 0.000 0.589 338 Y N 1.897 122.262 120.300 0.108 0.000 2.207 338 Y HA -0.180 4.370 4.550 -0.001 0.000 0.287 338 Y C 3.136 179.038 175.900 0.004 0.000 1.156 338 Y CA 1.909 60.044 58.100 0.058 0.000 1.182 338 Y CB -0.138 38.373 38.460 0.086 0.000 0.979 338 Y HN 0.245 nan 8.280 nan 0.000 0.521 339 S N -0.668 115.095 115.700 0.105 0.000 2.368 339 S HA -0.236 4.233 4.470 -0.001 0.000 0.225 339 S C 1.491 175.942 174.600 -0.249 0.000 1.030 339 S CA 1.611 59.750 58.200 -0.101 0.000 0.999 339 S CB -0.544 62.532 63.200 -0.206 0.000 0.844 339 S HN 0.624 nan 8.310 nan 0.000 0.459 340 H N 1.466 120.374 119.070 -0.270 0.000 2.256 340 H HA 0.075 4.630 4.556 -0.000 0.000 0.299 340 H C 2.450 177.639 175.328 -0.232 0.000 1.071 340 H CA 1.520 57.416 56.048 -0.252 0.000 1.280 340 H CB -0.069 29.567 29.762 -0.210 0.000 1.370 340 H HN 0.054 nan 8.280 nan 0.000 0.490 341 R N 0.437 120.880 120.500 -0.094 0.000 2.153 341 R HA -0.159 4.181 4.340 -0.001 0.000 0.252 341 R C 2.356 178.491 176.300 -0.274 0.000 1.158 341 R CA 1.181 57.163 56.100 -0.196 0.000 0.975 341 R CB -1.315 28.841 30.300 -0.239 0.000 0.871 341 R HN 0.263 nan 8.270 nan 0.000 0.450 342 V N 0.613 120.313 119.914 -0.356 0.000 2.255 342 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 342 V C 2.649 178.602 176.094 -0.236 0.000 1.051 342 V CA 1.922 64.035 62.300 -0.312 0.000 1.018 342 V CB -0.677 30.977 31.823 -0.281 0.000 0.641 342 V HN 0.043 nan 8.190 nan 0.000 0.445 343 V N 0.334 120.105 119.914 -0.239 0.000 2.282 343 V HA -0.314 3.805 4.120 -0.001 0.000 0.249 343 V C 2.343 178.323 176.094 -0.190 0.000 1.057 343 V CA 2.408 64.574 62.300 -0.223 0.000 1.032 343 V CB -0.815 30.851 31.823 -0.261 0.000 0.645 343 V HN 0.563 nan 8.190 nan 0.000 0.447 344 D N -0.327 119.973 120.400 -0.167 0.000 2.133 344 D HA -0.176 4.464 4.640 -0.001 0.000 0.195 344 D C 1.915 178.130 176.300 -0.142 0.000 0.997 344 D CA 1.248 55.166 54.000 -0.136 0.000 0.840 344 D CB -0.339 40.383 40.800 -0.130 0.000 0.947 344 D HN 0.352 nan 8.370 nan 0.000 0.452 345 L N 0.279 121.395 121.223 -0.178 0.000 2.093 345 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 345 L C 2.219 178.962 176.870 -0.211 0.000 1.085 345 L CA 1.087 55.814 54.840 -0.189 0.000 0.755 345 L CB -0.332 41.612 42.059 -0.192 0.000 0.904 345 L HN -0.127 nan 8.230 nan 0.000 0.435 346 V N -0.144 119.633 119.914 -0.228 0.000 2.407 346 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 346 V C 2.674 178.545 176.094 -0.371 0.000 1.055 346 V CA 2.003 64.121 62.300 -0.303 0.000 1.049 346 V CB -0.492 31.169 31.823 -0.270 0.000 0.662 346 V HN 0.483 nan 8.190 nan 0.000 0.455 347 R N -1.058 119.288 120.500 -0.257 0.000 2.093 347 R HA -0.106 4.234 4.340 -0.001 0.000 0.224 347 R C 2.271 178.462 176.300 -0.181 0.000 1.101 347 R CA 1.425 57.389 56.100 -0.226 0.000 0.979 347 R CB -0.517 29.694 30.300 -0.149 0.000 0.877 347 R HN 0.676 nan 8.270 nan 0.000 0.441 348 H N 1.304 120.240 119.070 -0.223 0.000 2.267 348 H HA -0.073 4.483 4.556 -0.000 0.000 0.297 348 H C 2.069 177.258 175.328 -0.232 0.000 1.080 348 H CA 2.168 58.101 56.048 -0.192 0.000 1.278 348 H CB -0.116 29.543 29.762 -0.171 0.000 1.365 348 H HN -0.013 nan 8.280 nan 0.000 0.489 349 M N 0.034 119.377 119.600 -0.428 0.000 2.108 349 M HA -0.251 4.229 4.480 -0.001 0.000 0.257 349 M C 2.590 178.738 176.300 -0.253 0.000 1.071 349 M CA 1.630 56.589 55.300 -0.569 0.000 1.093 349 M CB -0.430 31.810 32.600 -0.601 0.000 1.345 349 M HN 0.537 nan 8.290 nan 0.000 0.403 350 A N 0.568 123.175 122.820 -0.356 0.000 1.824 350 A HA -0.068 4.252 4.320 -0.001 0.000 0.215 350 A C 2.387 179.907 177.584 -0.106 0.000 1.209 350 A CA 2.048 53.919 52.037 -0.276 0.000 0.614 350 A CB -1.380 17.358 19.000 -0.437 0.000 0.852 350 A HN 0.494 nan 8.150 nan 0.000 0.447 351 A N -0.979 121.752 122.820 -0.147 0.000 2.067 351 A HA -0.289 4.030 4.320 -0.001 0.000 0.224 351 A C 2.162 179.687 177.584 -0.098 0.000 1.172 351 A CA 2.642 54.614 52.037 -0.108 0.000 0.662 351 A CB -0.473 18.457 19.000 -0.116 0.000 0.814 351 A HN 0.502 nan 8.150 nan 0.000 0.468 352 R N -0.192 120.235 120.500 -0.121 0.000 2.173 352 R HA 0.028 4.367 4.340 -0.001 0.000 0.208 352 R C 0.148 176.449 176.300 0.002 0.000 1.035 352 R CA 0.926 56.977 56.100 -0.081 0.000 1.004 352 R CB -0.027 30.220 30.300 -0.089 0.000 0.917 352 R HN 0.386 nan 8.270 nan 0.000 0.462 353 D N 0.878 121.321 120.400 0.071 0.000 2.395 353 D HA 0.004 4.643 4.640 -0.001 0.000 0.250 353 D C -0.048 176.276 176.300 0.039 0.000 1.203 353 D CA 0.115 54.161 54.000 0.077 0.000 0.872 353 D CB -0.044 40.851 40.800 0.158 0.000 0.941 353 D HN -0.002 nan 8.370 nan 0.000 0.504 354 R N -0.068 120.436 120.500 0.007 0.000 3.679 354 R HA -0.236 4.104 4.340 -0.001 0.000 0.268 354 R C 0.534 176.841 176.300 0.012 0.000 1.129 354 R CA 0.825 56.924 56.100 -0.002 0.000 0.747 354 R CB -2.176 28.120 30.300 -0.007 0.000 1.116 354 R HN 0.230 nan 8.270 nan 0.000 0.488 355 A N 0.638 123.477 122.820 0.032 0.000 3.004 355 A HA 0.471 4.791 4.320 -0.001 0.000 0.254 355 A C 0.696 178.283 177.584 0.005 0.000 1.857 355 A CA 0.469 52.533 52.037 0.045 0.000 1.460 355 A CB -0.961 18.107 19.000 0.112 0.000 0.963 355 A HN 1.101 nan 8.150 nan 0.000 0.624 356 A N -0.074 122.744 122.820 -0.004 0.000 2.277 356 A HA -0.140 4.180 4.320 -0.001 0.000 0.627 356 A C 0.084 177.649 177.584 -0.032 0.000 0.242 356 A CA 1.068 53.096 52.037 -0.015 0.000 0.209 356 A CB -0.983 18.010 19.000 -0.011 0.000 3.637 356 A HN 1.018 nan 8.150 nan 0.000 0.501 357 K N 1.242 121.623 120.400 -0.032 0.000 2.098 357 K HA 0.743 5.063 4.320 -0.001 0.000 0.261 357 K C 0.041 176.622 176.600 -0.032 0.000 0.987 357 K CA -0.755 55.509 56.287 -0.039 0.000 0.916 357 K CB 0.641 33.120 32.500 -0.035 0.000 1.039 357 K HN 0.717 nan 8.250 nan 0.000 0.455 358 L N 0.000 121.203 121.223 -0.033 0.000 2.949 358 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 358 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 358 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502