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 3bcc_1_C DATA FIRST_RESID 2 DATA SEQUENCE APNIRKSHPL LKMINNSLID LPAPSNISAW WNFGSLLAVC LMTQILTGLL DATA SEQUENCE LAMHYTADTS LAFSSVAHTC RNVQYGWLIR NLHANGASFF FICIFLHIGR DATA SEQUENCE GLYYGSYLYK ETWNTGVILL LTLMATAFVG YVLPWGQMSF WGATVITNLF DATA SEQUENCE SAIPYIGHTL VEWAWGGFSV DNPTLTRFFA LHFLLPFAIA GITIIHLTFL DATA SEQUENCE HESGSNNPLG ISSDSDKIPF HPYYSFKDIL GLTLMLTPFL TLALFSPNLL DATA SEQUENCE GDPENFTPAN PLVTPPHIKP EWYFLFAYAI LRSIPNKLGG VLALAASVLI DATA SEQUENCE LFLIPFLHKS KQRTMTFRPL SQTLFWLLVA NLLILTWIGS QPVEHPFIII DATA SEQUENCE GQMASLSYFT ILLILFPTIG TLENKMLNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 P HA -0.004 nan 4.420 nan 0.000 0.239 3 P C 0.956 178.259 177.300 0.005 0.000 1.188 3 P CA 0.495 63.596 63.100 0.002 0.000 0.794 3 P CB 0.223 31.925 31.700 0.003 0.000 0.937 4 N N 0.603 119.308 118.700 0.008 0.000 2.007 4 N HA -0.178 4.561 4.740 -0.000 0.000 0.197 4 N C 1.326 176.845 175.510 0.015 0.000 1.050 4 N CA 2.355 55.412 53.050 0.012 0.000 0.856 4 N CB -0.070 38.426 38.487 0.015 0.000 1.050 4 N HN -0.033 nan 8.380 nan 0.000 0.423 5 I N -2.186 118.395 120.570 0.019 0.000 4.327 5 I HA -0.434 3.736 4.170 -0.000 0.000 0.074 5 I C 1.760 177.907 176.117 0.051 0.000 0.569 5 I CA 1.582 62.901 61.300 0.032 0.000 1.123 5 I CB -1.144 36.870 38.000 0.023 0.000 1.000 5 I HN 0.342 nan 8.210 nan 0.000 0.171 6 R N 0.721 121.239 120.500 0.030 0.000 2.341 6 R HA 0.206 4.546 4.340 -0.000 0.000 0.213 6 R C 1.792 178.104 176.300 0.021 0.000 1.082 6 R CA 2.458 58.570 56.100 0.020 0.000 1.017 6 R CB -1.159 29.144 30.300 0.004 0.000 0.860 6 R HN 0.713 nan 8.270 nan 0.000 0.473 7 K N -0.606 119.812 120.400 0.029 0.000 2.529 7 K HA 0.161 4.480 4.320 -0.000 0.000 0.215 7 K C 1.733 178.354 176.600 0.034 0.000 1.286 7 K CA 0.819 57.121 56.287 0.025 0.000 0.997 7 K CB -0.143 32.368 32.500 0.018 0.000 1.063 7 K HN 0.638 nan 8.250 nan 0.000 0.590 8 S N -0.804 114.924 115.700 0.046 0.000 2.575 8 S HA 0.156 4.626 4.470 -0.000 0.000 0.215 8 S C 0.281 174.933 174.600 0.086 0.000 0.966 8 S CA -0.200 58.026 58.200 0.043 0.000 0.911 8 S CB -0.726 62.484 63.200 0.018 0.000 0.780 8 S HN 0.667 nan 8.310 nan 0.000 0.514 9 H N 2.335 121.396 119.070 -0.016 0.000 2.595 9 H HA 0.316 4.872 4.556 -0.000 0.000 0.313 9 H C -1.748 173.567 175.328 -0.021 0.000 1.023 9 H CA -2.509 53.528 56.048 -0.018 0.000 1.218 9 H CB 1.595 31.346 29.762 -0.018 0.000 1.403 9 H HN -0.023 nan 8.280 nan 0.000 0.477 10 P HA -0.310 nan 4.420 nan 0.000 0.222 10 P C 1.296 178.548 177.300 -0.080 0.000 1.159 10 P CA 1.374 64.519 63.100 0.074 0.000 0.920 10 P CB 0.634 32.401 31.700 0.111 0.000 0.793 11 L N -1.385 119.665 121.223 -0.288 0.000 2.013 11 L HA -0.038 4.302 4.340 -0.000 0.000 0.204 11 L C 2.948 179.618 176.870 -0.333 0.000 1.081 11 L CA 0.722 55.356 54.840 -0.343 0.000 0.751 11 L CB -1.211 40.582 42.059 -0.443 0.000 0.901 11 L HN -0.125 nan 8.230 nan 0.000 0.440 12 L N 0.433 121.334 121.223 -0.538 0.000 2.171 12 L HA -0.348 3.992 4.340 -0.000 0.000 0.216 12 L C 2.687 179.489 176.870 -0.114 0.000 1.084 12 L CA 1.597 56.285 54.840 -0.254 0.000 0.771 12 L CB -0.216 41.759 42.059 -0.140 0.000 0.890 12 L HN 0.286 nan 8.230 nan 0.000 0.437 13 K N -0.396 119.954 120.400 -0.084 0.000 1.985 13 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 13 K C 2.094 178.659 176.600 -0.058 0.000 1.047 13 K CA 1.947 58.209 56.287 -0.041 0.000 0.932 13 K CB -0.179 32.309 32.500 -0.020 0.000 0.716 13 K HN 0.184 nan 8.250 nan 0.000 0.439 14 M N 0.705 120.257 119.600 -0.080 0.000 2.270 14 M HA -0.336 4.144 4.480 -0.000 0.000 0.254 14 M C 2.151 178.403 176.300 -0.080 0.000 1.072 14 M CA 2.190 57.437 55.300 -0.089 0.000 1.077 14 M CB -0.859 31.677 32.600 -0.107 0.000 1.288 14 M HN 0.240 nan 8.290 nan 0.000 0.424 15 I N -0.351 120.169 120.570 -0.084 0.000 2.069 15 I HA -0.316 3.854 4.170 -0.000 0.000 0.237 15 I C 1.904 177.990 176.117 -0.052 0.000 1.053 15 I CA 1.266 62.523 61.300 -0.072 0.000 1.311 15 I CB -0.839 37.116 38.000 -0.074 0.000 1.030 15 I HN 0.426 nan 8.210 nan 0.000 0.398 16 N N 1.560 120.235 118.700 -0.041 0.000 2.747 16 N HA -0.124 4.616 4.740 -0.000 0.000 0.252 16 N C 0.337 175.846 175.510 -0.001 0.000 1.352 16 N CA 0.571 53.611 53.050 -0.017 0.000 0.960 16 N CB -0.477 38.000 38.487 -0.017 0.000 1.303 16 N HN 0.390 nan 8.380 nan 0.000 0.518 17 N N -1.265 117.430 118.700 -0.009 0.000 1.899 17 N HA 0.107 4.847 4.740 -0.000 0.000 0.223 17 N C -0.498 175.022 175.510 0.016 0.000 1.411 17 N CA -0.012 53.042 53.050 0.007 0.000 0.737 17 N CB 0.382 38.864 38.487 -0.009 0.000 1.100 17 N HN 0.007 nan 8.380 nan 0.000 0.527 18 S N -0.459 115.223 115.700 -0.030 0.000 2.733 18 S HA 0.318 4.788 4.470 -0.000 0.000 0.270 18 S C 0.625 175.045 174.600 -0.300 0.000 1.062 18 S CA -0.102 58.065 58.200 -0.055 0.000 1.256 18 S CB 1.183 64.369 63.200 -0.023 0.000 1.187 18 S HN 0.067 nan 8.310 nan 0.000 0.666 19 L N 0.240 121.345 121.223 -0.197 0.000 3.154 19 L HA 0.571 4.911 4.340 -0.000 0.000 0.280 19 L C -0.313 176.688 176.870 0.219 0.000 1.134 19 L CA 0.583 55.324 54.840 -0.166 0.000 1.037 19 L CB 0.380 42.407 42.059 -0.053 0.000 1.571 19 L HN 0.143 nan 8.230 nan 0.000 0.576 20 I N -0.838 119.817 120.570 0.142 0.000 2.730 20 I HA 0.361 4.531 4.170 -0.000 0.000 0.298 20 I C -0.135 176.080 176.117 0.162 0.000 1.089 20 I CA -0.642 60.782 61.300 0.207 0.000 1.041 20 I CB 2.023 40.053 38.000 0.049 0.000 1.235 20 I HN -0.029 nan 8.210 nan 0.000 0.423 21 D N 1.513 122.030 120.400 0.196 0.000 2.837 21 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 21 D C -0.133 176.243 176.300 0.127 0.000 1.033 21 D CA 0.963 55.046 54.000 0.137 0.000 1.021 21 D CB -0.721 40.128 40.800 0.082 0.000 1.101 21 D HN 0.297 nan 8.370 nan 0.000 0.431 22 L N 0.832 122.152 121.223 0.161 0.000 2.360 22 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 22 L C -2.343 174.600 176.870 0.122 0.000 1.121 22 L CA -1.306 53.596 54.840 0.104 0.000 0.845 22 L CB 0.507 42.582 42.059 0.028 0.000 1.143 22 L HN -0.282 nan 8.230 nan 0.000 0.452 23 P HA 0.379 nan 4.420 nan 0.000 0.282 23 P C -1.402 175.870 177.300 -0.048 0.000 1.274 23 P CA -0.147 62.958 63.100 0.009 0.000 0.770 23 P CB 1.156 32.852 31.700 -0.008 0.000 0.867 24 A N 5.412 128.176 122.820 -0.094 0.000 2.401 24 A HA 0.757 5.077 4.320 -0.000 0.000 0.310 24 A C -2.804 174.627 177.584 -0.256 0.000 1.075 24 A CA -2.302 49.585 52.037 -0.249 0.000 0.746 24 A CB 0.819 19.514 19.000 -0.508 0.000 1.277 24 A HN 0.270 nan 8.150 nan 0.000 0.425 25 P HA 0.077 nan 4.420 nan 0.000 0.268 25 P C 0.960 178.162 177.300 -0.163 0.000 1.205 25 P CA 0.364 63.329 63.100 -0.225 0.000 0.771 25 P CB 0.924 32.449 31.700 -0.292 0.000 0.858 26 S N 2.003 117.631 115.700 -0.120 0.000 2.355 26 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 26 S C 0.834 175.396 174.600 -0.062 0.000 1.031 26 S CA 0.715 58.854 58.200 -0.102 0.000 0.993 26 S CB -0.977 62.141 63.200 -0.137 0.000 0.859 26 S HN 0.590 nan 8.310 nan 0.000 0.453 27 N N 2.039 120.678 118.700 -0.102 0.000 2.439 27 N HA 0.399 5.139 4.740 -0.000 0.000 0.243 27 N C -1.073 174.324 175.510 -0.188 0.000 1.088 27 N CA -0.096 52.891 53.050 -0.105 0.000 0.940 27 N CB 0.706 39.134 38.487 -0.098 0.000 1.180 27 N HN 0.438 nan 8.380 nan 0.000 0.505 28 I N 1.184 121.689 120.570 -0.108 0.000 2.586 28 I HA 0.068 4.238 4.170 -0.000 0.000 0.288 28 I C 0.036 176.207 176.117 0.091 0.000 1.147 28 I CA -0.536 60.651 61.300 -0.187 0.000 1.047 28 I CB 2.017 39.883 38.000 -0.224 0.000 1.244 28 I HN 0.559 nan 8.210 nan 0.000 0.429 29 S N 4.599 120.438 115.700 0.232 0.000 2.624 29 S HA 0.430 4.900 4.470 -0.000 0.000 0.263 29 S C 1.384 176.282 174.600 0.496 0.000 1.287 29 S CA 0.051 58.482 58.200 0.386 0.000 0.990 29 S CB 1.657 65.132 63.200 0.460 0.000 0.950 29 S HN 0.732 nan 8.310 nan 0.000 0.561 30 A N 0.211 123.288 122.820 0.429 0.000 1.997 30 A HA -0.110 4.210 4.320 -0.000 0.000 0.221 30 A C 1.527 179.202 177.584 0.151 0.000 1.172 30 A CA 1.550 53.715 52.037 0.214 0.000 0.645 30 A CB -1.380 17.701 19.000 0.134 0.000 0.813 30 A HN 0.940 nan 8.150 nan 0.000 0.454 31 W N -1.589 119.891 121.300 0.300 0.000 2.662 31 W HA -0.080 4.580 4.660 -0.000 0.000 0.249 31 W C 1.646 178.232 176.519 0.111 0.000 1.251 31 W CA -0.088 57.468 57.345 0.351 0.000 1.277 31 W CB -0.484 29.109 29.460 0.222 0.000 1.140 31 W HN 0.522 nan 8.180 nan 0.000 0.645 32 W N -0.660 120.772 121.300 0.219 0.000 3.058 32 W HA 0.003 4.663 4.660 -0.000 0.000 0.306 32 W C 0.949 177.530 176.519 0.105 0.000 1.188 32 W CA 0.180 57.627 57.345 0.171 0.000 1.651 32 W CB -0.397 29.141 29.460 0.130 0.000 1.051 32 W HN -0.073 nan 8.180 nan 0.000 0.592 33 N N 0.631 119.374 118.700 0.072 0.000 2.135 33 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 33 N C 0.254 175.660 175.510 -0.172 0.000 1.027 33 N CA 0.836 53.835 53.050 -0.085 0.000 0.849 33 N CB -0.747 37.577 38.487 -0.272 0.000 1.002 33 N HN -0.252 nan 8.380 nan 0.000 0.425 34 F N 0.474 120.406 119.950 -0.030 0.000 2.514 34 F HA 0.130 4.657 4.527 -0.000 0.000 0.399 34 F C 1.720 177.396 175.800 -0.207 0.000 1.011 34 F CA 0.817 58.733 58.000 -0.139 0.000 1.109 34 F CB -0.540 38.405 39.000 -0.092 0.000 0.980 34 F HN 0.285 nan 8.300 nan 0.000 0.538 35 G N 0.875 109.503 108.800 -0.287 0.000 3.753 35 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.196 35 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.196 35 G C 1.321 176.088 174.900 -0.222 0.000 1.538 35 G CA 0.062 44.901 45.100 -0.435 0.000 1.040 35 G HN 0.683 nan 8.290 nan 0.000 0.427 36 S N 1.241 116.886 115.700 -0.092 0.000 2.383 36 S HA 0.136 4.606 4.470 -0.000 0.000 0.227 36 S C 2.397 176.922 174.600 -0.125 0.000 1.026 36 S CA 1.550 59.722 58.200 -0.047 0.000 0.981 36 S CB -0.383 62.847 63.200 0.051 0.000 0.818 36 S HN 0.496 nan 8.310 nan 0.000 0.472 37 L N 0.856 121.967 121.223 -0.186 0.000 1.988 37 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 37 L C 2.671 179.269 176.870 -0.453 0.000 1.071 37 L CA 1.155 55.842 54.840 -0.255 0.000 0.744 37 L CB -0.874 41.011 42.059 -0.291 0.000 0.893 37 L HN 0.257 nan 8.230 nan 0.000 0.433 38 L N 0.005 120.890 121.223 -0.563 0.000 2.151 38 L HA -0.318 4.022 4.340 -0.000 0.000 0.215 38 L C 2.827 179.296 176.870 -0.668 0.000 1.084 38 L CA 1.348 55.698 54.840 -0.816 0.000 0.764 38 L CB -0.794 40.826 42.059 -0.731 0.000 0.891 38 L HN 0.326 nan 8.230 nan 0.000 0.435 39 A N -0.246 122.348 122.820 -0.376 0.000 1.835 39 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 39 A C 2.245 179.708 177.584 -0.202 0.000 1.199 39 A CA 1.863 53.765 52.037 -0.225 0.000 0.615 39 A CB -1.043 17.882 19.000 -0.125 0.000 0.838 39 A HN 0.151 nan 8.150 nan 0.000 0.444 40 V N -0.417 119.397 119.914 -0.168 0.000 2.511 40 V HA -0.400 3.720 4.120 -0.000 0.000 0.257 40 V C 2.567 178.589 176.094 -0.121 0.000 1.088 40 V CA 2.065 64.305 62.300 -0.100 0.000 1.098 40 V CB -1.527 30.274 31.823 -0.038 0.000 0.674 40 V HN 0.730 nan 8.190 nan 0.000 0.470 41 C N -1.116 118.014 119.300 -0.284 0.000 2.543 41 C HA -0.030 4.430 4.460 -0.000 0.000 0.281 41 C C 2.579 177.559 174.990 -0.017 0.000 1.276 41 C CA 0.688 59.558 59.018 -0.247 0.000 1.700 41 C CB -0.984 26.272 27.740 -0.807 0.000 2.093 41 C HN 0.571 nan 8.230 nan 0.000 0.488 42 L N 0.926 122.124 121.223 -0.042 0.000 2.085 42 L HA -0.237 4.102 4.340 -0.000 0.000 0.218 42 L C 2.312 179.209 176.870 0.046 0.000 1.080 42 L CA 2.207 57.144 54.840 0.162 0.000 0.776 42 L CB -0.676 41.419 42.059 0.059 0.000 0.891 42 L HN 0.258 nan 8.230 nan 0.000 0.437 43 M N -1.685 117.915 119.600 0.000 0.000 2.074 43 M HA -0.123 4.357 4.480 -0.000 0.000 0.258 43 M C 2.234 178.550 176.300 0.026 0.000 1.083 43 M CA 2.165 57.468 55.300 0.006 0.000 1.128 43 M CB -1.785 30.813 32.600 -0.003 0.000 1.301 43 M HN 0.194 nan 8.290 nan 0.000 0.417 44 T N 1.203 115.775 114.554 0.030 0.000 2.714 44 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 44 T C 1.919 176.700 174.700 0.135 0.000 1.036 44 T CA 1.423 63.566 62.100 0.070 0.000 1.148 44 T CB -0.200 68.689 68.868 0.036 0.000 0.856 44 T HN 0.292 nan 8.240 nan 0.000 0.462 45 Q N 0.359 120.243 119.800 0.139 0.000 1.990 45 Q HA 0.115 4.455 4.340 -0.000 0.000 0.200 45 Q C 2.554 178.607 176.000 0.089 0.000 0.980 45 Q CA 1.173 57.091 55.803 0.192 0.000 0.832 45 Q CB -0.652 28.149 28.738 0.106 0.000 0.897 45 Q HN 0.536 nan 8.270 nan 0.000 0.427 46 I N 0.413 120.959 120.570 -0.039 0.000 2.226 46 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 46 I C 2.300 178.358 176.117 -0.098 0.000 1.100 46 I CA 0.637 61.838 61.300 -0.165 0.000 1.374 46 I CB -0.267 37.620 38.000 -0.190 0.000 1.057 46 I HN 0.125 nan 8.210 nan 0.000 0.413 47 L N 0.648 121.858 121.223 -0.021 0.000 1.973 47 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 47 L C 2.881 179.734 176.870 -0.028 0.000 1.073 47 L CA 2.659 57.495 54.840 -0.006 0.000 0.746 47 L CB -0.887 41.184 42.059 0.020 0.000 0.891 47 L HN 0.443 nan 8.230 nan 0.000 0.433 48 T N -3.194 111.360 114.554 0.000 0.000 2.635 48 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 48 T C 1.968 176.541 174.700 -0.212 0.000 1.040 48 T CA 1.252 63.328 62.100 -0.039 0.000 1.156 48 T CB -1.729 67.186 68.868 0.079 0.000 0.863 48 T HN 0.403 nan 8.240 nan 0.000 0.430 49 G N 1.321 109.897 108.800 -0.373 0.000 2.442 49 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.219 49 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.219 49 G C 1.508 176.214 174.900 -0.324 0.000 1.141 49 G CA 0.960 45.719 45.100 -0.568 0.000 0.763 49 G HN 0.505 nan 8.290 nan 0.000 0.554 50 L N -0.125 120.933 121.223 -0.276 0.000 2.083 50 L HA 0.091 4.431 4.340 -0.000 0.000 0.209 50 L C 2.434 179.247 176.870 -0.095 0.000 1.083 50 L CA 1.367 56.053 54.840 -0.258 0.000 0.752 50 L CB -0.280 41.698 42.059 -0.135 0.000 0.899 50 L HN 0.210 nan 8.230 nan 0.000 0.433 51 L N -1.600 119.590 121.223 -0.055 0.000 2.240 51 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 51 L C 2.008 178.941 176.870 0.105 0.000 1.106 51 L CA 1.325 56.186 54.840 0.036 0.000 0.793 51 L CB -0.422 41.647 42.059 0.016 0.000 0.927 51 L HN 0.291 nan 8.230 nan 0.000 0.446 52 L N -0.544 120.682 121.223 0.005 0.000 2.270 52 L HA 0.175 4.515 4.340 -0.000 0.000 0.210 52 L C 2.332 179.297 176.870 0.158 0.000 1.104 52 L CA 1.427 56.295 54.840 0.046 0.000 0.804 52 L CB -0.587 41.395 42.059 -0.128 0.000 0.937 52 L HN 0.245 nan 8.230 nan 0.000 0.450 53 A N -1.183 121.712 122.820 0.125 0.000 2.119 53 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 53 A C 2.139 179.885 177.584 0.270 0.000 1.153 53 A CA 1.005 53.215 52.037 0.288 0.000 0.692 53 A CB -0.545 18.631 19.000 0.292 0.000 0.799 53 A HN 0.444 nan 8.150 nan 0.000 0.458 54 M N -1.153 118.551 119.600 0.173 0.000 2.549 54 M HA -0.105 4.375 4.480 -0.000 0.000 0.260 54 M C 0.947 177.059 176.300 -0.314 0.000 1.076 54 M CA 1.157 56.439 55.300 -0.031 0.000 1.090 54 M CB -0.165 32.381 32.600 -0.090 0.000 1.418 54 M HN 0.609 nan 8.290 nan 0.000 0.486 55 H N -3.824 115.312 119.070 0.110 0.000 3.440 55 H HA 0.159 4.715 4.556 -0.000 0.000 0.259 55 H C -0.252 175.123 175.328 0.078 0.000 1.120 55 H CA -0.500 55.597 56.048 0.082 0.000 1.191 55 H CB 0.175 29.976 29.762 0.066 0.000 1.537 55 H HN 0.149 nan 8.280 nan 0.000 0.547 56 Y N 1.884 122.214 120.300 0.050 0.000 2.511 56 Y HA 0.247 4.797 4.550 -0.000 0.000 0.347 56 Y C 0.028 175.845 175.900 -0.138 0.000 1.257 56 Y CA 0.259 58.298 58.100 -0.102 0.000 1.469 56 Y CB 0.814 39.117 38.460 -0.261 0.000 1.353 56 Y HN -0.058 nan 8.280 nan 0.000 0.617 57 T N 5.066 119.030 114.554 -0.982 0.000 3.135 57 T HA 0.438 4.788 4.350 -0.000 0.000 0.357 57 T C -0.686 173.450 174.700 -0.940 0.000 1.112 57 T CA -0.298 61.409 62.100 -0.654 0.000 1.290 57 T CB -0.010 68.643 68.868 -0.358 0.000 1.018 57 T HN 0.815 nan 8.240 nan 0.000 0.527 58 A N 3.110 125.440 122.820 -0.817 0.000 2.752 58 A HA 0.442 4.762 4.320 -0.000 0.000 0.292 58 A C 0.261 177.651 177.584 -0.324 0.000 1.597 58 A CA 0.170 51.918 52.037 -0.483 0.000 1.241 58 A CB -0.655 18.321 19.000 -0.039 0.000 1.061 58 A HN 0.813 nan 8.150 nan 0.000 0.576 59 D N 1.203 121.351 120.400 -0.420 0.000 2.400 59 D HA 0.237 4.876 4.640 -0.000 0.000 0.197 59 D C 1.064 177.110 176.300 -0.423 0.000 1.295 59 D CA 0.241 54.026 54.000 -0.357 0.000 0.878 59 D CB 0.382 41.037 40.800 -0.241 0.000 1.659 59 D HN 0.225 nan 8.370 nan 0.000 0.546 60 T N 1.415 115.613 114.554 -0.594 0.000 2.149 60 T HA -0.364 3.986 4.350 -0.000 0.000 0.187 60 T C 1.998 176.542 174.700 -0.260 0.000 1.698 60 T CA 2.743 64.479 62.100 -0.606 0.000 1.017 60 T CB -1.139 67.460 68.868 -0.449 0.000 0.819 60 T HN 0.659 nan 8.240 nan 0.000 0.421 61 S N 1.288 116.884 115.700 -0.174 0.000 2.441 61 S HA -0.076 4.394 4.470 -0.000 0.000 0.242 61 S C 1.751 176.302 174.600 -0.081 0.000 1.018 61 S CA 1.134 59.278 58.200 -0.093 0.000 0.988 61 S CB -0.338 62.814 63.200 -0.079 0.000 0.778 61 S HN 0.382 nan 8.310 nan 0.000 0.498 62 L N -0.097 121.041 121.223 -0.140 0.000 2.685 62 L HA 0.434 4.774 4.340 -0.000 0.000 0.235 62 L C 2.724 179.464 176.870 -0.217 0.000 1.070 62 L CA 0.918 55.670 54.840 -0.147 0.000 0.888 62 L CB -1.596 40.367 42.059 -0.159 0.000 1.203 62 L HN 0.378 nan 8.230 nan 0.000 0.499 63 A N 1.005 123.657 122.820 -0.280 0.000 1.859 63 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 63 A C 2.116 179.644 177.584 -0.094 0.000 1.209 63 A CA 2.240 54.081 52.037 -0.328 0.000 0.639 63 A CB -1.107 17.704 19.000 -0.316 0.000 0.835 63 A HN 0.309 nan 8.150 nan 0.000 0.450 64 F N 1.817 121.734 119.950 -0.056 0.000 2.008 64 F HA -0.299 4.228 4.527 -0.000 0.000 0.297 64 F C 2.928 178.655 175.800 -0.122 0.000 1.156 64 F CA 2.832 60.818 58.000 -0.023 0.000 1.191 64 F CB -0.933 38.065 39.000 -0.002 0.000 0.955 64 F HN 0.383 nan 8.300 nan 0.000 0.497 65 S N 0.671 116.291 115.700 -0.134 0.000 2.393 65 S HA -0.397 4.073 4.470 -0.000 0.000 0.235 65 S C 2.284 176.481 174.600 -0.671 0.000 1.061 65 S CA 2.783 60.708 58.200 -0.457 0.000 1.129 65 S CB -1.907 61.069 63.200 -0.373 0.000 1.011 65 S HN 0.770 nan 8.310 nan 0.000 0.436 66 S N 2.427 117.868 115.700 -0.433 0.000 2.407 66 S HA -0.238 4.232 4.470 -0.000 0.000 0.244 66 S C 1.838 176.346 174.600 -0.154 0.000 1.077 66 S CA 1.966 60.023 58.200 -0.239 0.000 1.159 66 S CB -1.605 61.427 63.200 -0.279 0.000 1.045 66 S HN 0.550 nan 8.310 nan 0.000 0.438 67 V N 3.433 123.243 119.914 -0.173 0.000 2.231 67 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 67 V C 3.232 179.225 176.094 -0.167 0.000 1.054 67 V CA 2.041 64.277 62.300 -0.106 0.000 1.015 67 V CB -1.874 29.868 31.823 -0.134 0.000 0.638 67 V HN 0.775 nan 8.190 nan 0.000 0.444 68 A N -0.759 121.845 122.820 -0.361 0.000 1.884 68 A HA -0.346 3.974 4.320 -0.000 0.000 0.219 68 A C 1.977 179.537 177.584 -0.039 0.000 1.197 68 A CA 2.655 54.538 52.037 -0.257 0.000 0.637 68 A CB -1.121 17.659 19.000 -0.368 0.000 0.827 68 A HN 0.780 nan 8.150 nan 0.000 0.450 69 H N -1.150 117.877 119.070 -0.072 0.000 2.267 69 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 69 H C 2.348 177.670 175.328 -0.011 0.000 1.080 69 H CA 1.435 57.469 56.048 -0.022 0.000 1.278 69 H CB -0.386 29.367 29.762 -0.015 0.000 1.365 69 H HN 0.469 nan 8.280 nan 0.000 0.489 70 T N 0.168 114.795 114.554 0.122 0.000 2.836 70 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 70 T C 2.089 176.787 174.700 -0.004 0.000 1.080 70 T CA 1.237 63.348 62.100 0.019 0.000 1.128 70 T CB -0.449 68.439 68.868 0.033 0.000 0.839 70 T HN 0.469 nan 8.240 nan 0.000 0.507 71 C N 0.504 119.841 119.300 0.061 0.000 3.096 71 C HA 0.167 4.627 4.460 -0.000 0.000 0.284 71 C C 2.705 177.802 174.990 0.178 0.000 1.379 71 C CA -0.182 58.921 59.018 0.141 0.000 1.686 71 C CB -0.832 26.994 27.740 0.143 0.000 2.129 71 C HN 0.480 nan 8.230 nan 0.000 0.586 72 R N 1.526 122.106 120.500 0.133 0.000 2.117 72 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 72 R C 1.681 178.039 176.300 0.096 0.000 1.143 72 R CA 1.979 58.146 56.100 0.112 0.000 0.968 72 R CB -0.491 29.868 30.300 0.097 0.000 0.863 72 R HN 0.686 nan 8.270 nan 0.000 0.444 73 N N -0.465 118.284 118.700 0.081 0.000 2.278 73 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 73 N C -0.291 175.233 175.510 0.024 0.000 1.023 73 N CA 0.206 53.281 53.050 0.041 0.000 0.862 73 N CB 0.442 38.939 38.487 0.017 0.000 1.003 73 N HN -0.101 nan 8.380 nan 0.000 0.431 74 V N 2.716 122.628 119.914 -0.002 0.000 2.488 74 V HA 0.053 4.173 4.120 -0.000 0.000 0.277 74 V C 0.179 176.241 176.094 -0.053 0.000 1.046 74 V CA -0.330 61.928 62.300 -0.071 0.000 0.986 74 V CB 1.050 32.696 31.823 -0.295 0.000 0.989 74 V HN 0.227 nan 8.190 nan 0.000 0.475 75 Q N 3.923 123.668 119.800 -0.091 0.000 2.269 75 Q HA -0.002 4.338 4.340 -0.000 0.000 0.300 75 Q C -0.003 175.880 176.000 -0.195 0.000 1.070 75 Q CA 0.266 55.947 55.803 -0.203 0.000 0.957 75 Q CB -0.071 28.472 28.738 -0.325 0.000 1.131 75 Q HN 0.765 nan 8.270 nan 0.000 0.377 76 Y N 0.279 120.504 120.300 -0.124 0.000 4.819 76 Y HA -0.316 4.234 4.550 -0.000 0.000 0.230 76 Y C 1.547 177.091 175.900 -0.595 0.000 1.009 76 Y CA 1.012 58.763 58.100 -0.581 0.000 1.971 76 Y CB -2.206 36.012 38.460 -0.402 0.000 1.587 76 Y HN 0.900 nan 8.280 nan 0.000 0.587 77 G N 0.358 109.060 108.800 -0.162 0.000 2.442 77 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 77 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 77 G C 1.418 176.263 174.900 -0.091 0.000 1.141 77 G CA 1.100 46.103 45.100 -0.161 0.000 0.763 77 G HN 0.739 nan 8.290 nan 0.000 0.554 78 W N 0.587 121.908 121.300 0.035 0.000 2.358 78 W HA -0.025 4.635 4.660 -0.000 0.000 0.303 78 W C 1.823 178.367 176.519 0.041 0.000 1.208 78 W CA 0.783 58.153 57.345 0.041 0.000 1.274 78 W CB -1.304 28.189 29.460 0.055 0.000 1.138 78 W HN 0.189 nan 8.180 nan 0.000 0.515 79 L N 1.752 122.360 121.223 -1.025 0.000 2.046 79 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 79 L C 2.550 179.208 176.870 -0.354 0.000 1.077 79 L CA 1.805 56.062 54.840 -0.971 0.000 0.747 79 L CB -1.019 40.153 42.059 -1.480 0.000 0.896 79 L HN -0.061 nan 8.230 nan 0.000 0.432 80 I N -0.661 119.738 120.570 -0.286 0.000 2.099 80 I HA -0.361 3.809 4.170 -0.000 0.000 0.239 80 I C 2.731 178.849 176.117 0.001 0.000 1.066 80 I CA 1.762 62.993 61.300 -0.114 0.000 1.324 80 I CB -0.492 37.444 38.000 -0.107 0.000 1.037 80 I HN 0.340 nan 8.210 nan 0.000 0.401 81 R N 1.541 122.057 120.500 0.028 0.000 2.132 81 R HA -0.254 4.086 4.340 -0.000 0.000 0.233 81 R C 2.064 178.463 176.300 0.165 0.000 1.125 81 R CA 2.691 58.862 56.100 0.119 0.000 0.914 81 R CB -0.618 29.753 30.300 0.119 0.000 0.845 81 R HN 0.440 nan 8.270 nan 0.000 0.431 82 N N 0.213 119.003 118.700 0.150 0.000 2.103 82 N HA -0.281 4.459 4.740 -0.000 0.000 0.200 82 N C 2.029 177.584 175.510 0.075 0.000 1.016 82 N CA 2.089 55.219 53.050 0.134 0.000 0.890 82 N CB -0.421 38.156 38.487 0.151 0.000 1.075 82 N HN 0.222 nan 8.380 nan 0.000 0.506 83 L N -0.021 121.218 121.223 0.027 0.000 2.013 83 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 83 L C 2.525 179.569 176.870 0.289 0.000 1.073 83 L CA 1.436 56.309 54.840 0.055 0.000 0.753 83 L CB -0.653 41.473 42.059 0.112 0.000 0.890 83 L HN 0.341 nan 8.230 nan 0.000 0.432 84 H N -0.081 119.086 119.070 0.161 0.000 2.253 84 H HA -0.160 4.396 4.556 -0.000 0.000 0.296 84 H C 2.145 177.609 175.328 0.227 0.000 1.074 84 H CA 1.774 57.935 56.048 0.188 0.000 1.263 84 H CB -0.243 29.595 29.762 0.126 0.000 1.363 84 H HN 0.276 nan 8.280 nan 0.000 0.489 85 A N -0.016 122.927 122.820 0.205 0.000 1.986 85 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 85 A C 2.181 179.892 177.584 0.213 0.000 1.171 85 A CA 2.165 54.297 52.037 0.159 0.000 0.640 85 A CB -0.745 18.381 19.000 0.211 0.000 0.811 85 A HN 0.741 nan 8.150 nan 0.000 0.451 86 N N -0.961 117.888 118.700 0.248 0.000 2.290 86 N HA 0.022 4.762 4.740 -0.000 0.000 0.179 86 N C 1.883 177.753 175.510 0.600 0.000 1.016 86 N CA 0.529 53.780 53.050 0.334 0.000 0.871 86 N CB -0.245 38.289 38.487 0.077 0.000 0.987 86 N HN 0.465 nan 8.380 nan 0.000 0.431 87 G N 1.232 110.456 108.800 0.707 0.000 2.469 87 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 87 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 87 G C 1.605 176.741 174.900 0.392 0.000 1.150 87 G CA 1.004 46.468 45.100 0.606 0.000 0.763 87 G HN 0.356 nan 8.290 nan 0.000 0.561 88 A N 0.895 123.850 122.820 0.225 0.000 1.896 88 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 88 A C 2.740 180.484 177.584 0.266 0.000 1.206 88 A CA 2.760 54.858 52.037 0.102 0.000 0.647 88 A CB -0.898 18.135 19.000 0.054 0.000 0.828 88 A HN 0.380 nan 8.150 nan 0.000 0.455 89 S N -1.243 114.742 115.700 0.476 0.000 2.335 89 S HA -0.094 4.376 4.470 -0.000 0.000 0.216 89 S C 1.675 176.689 174.600 0.690 0.000 1.032 89 S CA 1.244 59.895 58.200 0.751 0.000 1.000 89 S CB -0.675 63.097 63.200 0.953 0.000 0.928 89 S HN 0.634 nan 8.310 nan 0.000 0.434 90 F N 2.041 122.262 119.950 0.450 0.000 2.141 90 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 90 F C 1.806 177.701 175.800 0.159 0.000 1.079 90 F CA 0.979 59.146 58.000 0.279 0.000 1.264 90 F CB -0.667 38.418 39.000 0.141 0.000 1.011 90 F HN 0.170 nan 8.300 nan 0.000 0.487 91 F N -0.085 119.852 119.950 -0.023 0.000 2.051 91 F HA -0.178 4.349 4.527 -0.000 0.000 0.296 91 F C 2.186 177.767 175.800 -0.365 0.000 1.122 91 F CA 1.870 59.676 58.000 -0.323 0.000 1.201 91 F CB -1.237 37.545 39.000 -0.363 0.000 0.978 91 F HN -0.040 nan 8.300 nan 0.000 0.472 92 F N 0.235 120.220 119.950 0.058 0.000 2.171 92 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 92 F C 2.372 178.245 175.800 0.121 0.000 1.090 92 F CA 1.316 59.214 58.000 -0.170 0.000 1.293 92 F CB -0.697 38.065 39.000 -0.396 0.000 1.013 92 F HN -0.030 nan 8.300 nan 0.000 0.486 93 I N -0.838 120.056 120.570 0.542 0.000 2.058 93 I HA -0.392 3.778 4.170 -0.000 0.000 0.235 93 I C 2.487 178.662 176.117 0.096 0.000 1.053 93 I CA 1.517 63.100 61.300 0.473 0.000 1.313 93 I CB -0.900 37.349 38.000 0.414 0.000 1.039 93 I HN 0.184 nan 8.210 nan 0.000 0.396 94 C N 0.710 119.932 119.300 -0.130 0.000 2.385 94 C HA -0.245 4.215 4.460 -0.000 0.000 0.275 94 C C 2.775 177.608 174.990 -0.261 0.000 1.207 94 C CA 0.828 59.673 59.018 -0.288 0.000 1.760 94 C CB -1.061 26.395 27.740 -0.475 0.000 2.051 94 C HN 0.516 nan 8.230 nan 0.000 0.467 95 I N -0.143 120.268 120.570 -0.266 0.000 2.127 95 I HA -0.226 3.944 4.170 -0.000 0.000 0.241 95 I C 2.306 178.343 176.117 -0.133 0.000 1.075 95 I CA 1.966 63.120 61.300 -0.243 0.000 1.334 95 I CB -0.270 37.505 38.000 -0.375 0.000 1.040 95 I HN 0.204 nan 8.210 nan 0.000 0.405 96 F N 0.749 120.698 119.950 -0.002 0.000 2.161 96 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 96 F C 2.200 177.966 175.800 -0.057 0.000 1.089 96 F CA 1.406 59.410 58.000 0.007 0.000 1.282 96 F CB -0.743 38.301 39.000 0.075 0.000 1.010 96 F HN 0.062 nan 8.300 nan 0.000 0.485 97 L N -1.589 119.604 121.223 -0.050 0.000 2.049 97 L HA -0.182 4.158 4.340 -0.000 0.000 0.203 97 L C 2.463 179.239 176.870 -0.157 0.000 1.074 97 L CA 1.401 56.048 54.840 -0.322 0.000 0.749 97 L CB -1.046 40.303 42.059 -1.182 0.000 0.907 97 L HN 0.076 nan 8.230 nan 0.000 0.439 98 H N 0.785 119.686 119.070 -0.281 0.000 2.362 98 H HA -0.229 4.327 4.556 -0.000 0.000 0.294 98 H C 2.124 177.482 175.328 0.050 0.000 1.113 98 H CA 2.095 58.106 56.048 -0.061 0.000 1.253 98 H CB -0.137 29.581 29.762 -0.073 0.000 1.363 98 H HN 0.211 nan 8.280 nan 0.000 0.494 99 I N -0.415 120.201 120.570 0.076 0.000 2.315 99 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 99 I C 2.692 178.959 176.117 0.251 0.000 1.117 99 I CA 0.894 62.253 61.300 0.098 0.000 1.404 99 I CB -0.714 37.342 38.000 0.093 0.000 1.071 99 I HN 0.452 nan 8.210 nan 0.000 0.419 100 G N 1.204 110.168 108.800 0.273 0.000 2.604 100 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 100 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 100 G C 1.714 176.884 174.900 0.450 0.000 1.265 100 G CA 0.742 46.091 45.100 0.416 0.000 0.804 100 G HN 0.157 nan 8.290 nan 0.000 0.579 101 R N 1.188 121.988 120.500 0.500 0.000 2.206 101 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 101 R C 2.687 179.134 176.300 0.244 0.000 1.117 101 R CA 2.781 59.128 56.100 0.411 0.000 0.915 101 R CB -1.595 28.850 30.300 0.242 0.000 0.888 101 R HN 0.336 nan 8.270 nan 0.000 0.432 102 G N 2.347 111.206 108.800 0.098 0.000 2.505 102 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 102 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 102 G C 1.636 176.745 174.900 0.348 0.000 1.145 102 G CA 0.901 46.106 45.100 0.175 0.000 0.761 102 G HN 0.381 nan 8.290 nan 0.000 0.571 103 L N -0.922 120.587 121.223 0.477 0.000 2.017 103 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 103 L C 1.386 178.517 176.870 0.434 0.000 1.073 103 L CA 1.530 56.675 54.840 0.509 0.000 0.745 103 L CB -0.755 41.620 42.059 0.528 0.000 0.894 103 L HN 0.294 nan 8.230 nan 0.000 0.432 104 Y N -0.102 120.231 120.300 0.055 0.000 2.955 104 Y HA 0.110 4.660 4.550 -0.000 0.000 0.386 104 Y C -0.382 175.208 175.900 -0.517 0.000 1.069 104 Y CA -0.221 57.666 58.100 -0.355 0.000 1.764 104 Y CB -0.556 37.281 38.460 -1.039 0.000 1.646 104 Y HN 0.220 nan 8.280 nan 0.000 0.486 105 Y N -2.338 117.760 120.300 -0.336 0.000 3.159 105 Y HA 0.196 4.745 4.550 -0.000 0.000 0.294 105 Y C 1.415 177.034 175.900 -0.469 0.000 1.027 105 Y CA -0.404 57.497 58.100 -0.331 0.000 1.298 105 Y CB 0.320 38.723 38.460 -0.096 0.000 1.336 105 Y HN 0.134 nan 8.280 nan 0.000 0.597 106 G N 0.689 109.165 108.800 -0.540 0.000 2.416 106 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.301 106 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.301 106 G C 1.121 175.345 174.900 -1.128 0.000 0.985 106 G CA 1.123 45.350 45.100 -1.454 0.000 0.934 106 G HN 0.392 nan 8.290 nan 0.000 0.513 107 S N -0.729 114.660 115.700 -0.517 0.000 2.469 107 S HA -0.103 4.366 4.470 -0.000 0.000 0.238 107 S C 1.834 176.258 174.600 -0.292 0.000 0.998 107 S CA 1.447 59.439 58.200 -0.346 0.000 0.957 107 S CB -0.324 62.852 63.200 -0.039 0.000 0.764 107 S HN 0.954 nan 8.310 nan 0.000 0.514 108 Y N -0.232 119.849 120.300 -0.365 0.000 2.680 108 Y HA 0.188 4.738 4.550 -0.000 0.000 0.303 108 Y C 1.427 177.027 175.900 -0.500 0.000 1.166 108 Y CA -0.056 57.588 58.100 -0.761 0.000 1.344 108 Y CB -0.552 36.827 38.460 -1.802 0.000 1.002 108 Y HN 0.131 nan 8.280 nan 0.000 0.537 109 L N -0.744 120.124 121.223 -0.591 0.000 2.375 109 L HA -0.034 4.306 4.340 -0.000 0.000 0.215 109 L C 0.724 177.526 176.870 -0.113 0.000 1.108 109 L CA 0.810 55.408 54.840 -0.403 0.000 0.830 109 L CB -0.863 40.837 42.059 -0.598 0.000 0.959 109 L HN 0.322 nan 8.230 nan 0.000 0.457 110 Y N 0.817 121.078 120.300 -0.064 0.000 2.487 110 Y HA -0.009 4.541 4.550 -0.000 0.000 0.339 110 Y C 1.641 177.580 175.900 0.065 0.000 1.191 110 Y CA -0.745 57.364 58.100 0.015 0.000 1.279 110 Y CB -1.083 37.405 38.460 0.046 0.000 1.122 110 Y HN 0.138 nan 8.280 nan 0.000 0.500 111 K N 0.015 120.533 120.400 0.197 0.000 2.205 111 K HA -0.452 3.868 4.320 -0.000 0.000 0.201 111 K C 1.604 178.315 176.600 0.185 0.000 0.703 111 K CA 2.733 59.137 56.287 0.195 0.000 1.108 111 K CB -0.641 31.940 32.500 0.135 0.000 0.798 111 K HN 0.361 nan 8.250 nan 0.000 0.728 112 E N -0.205 119.976 120.200 -0.032 0.000 2.068 112 E HA -0.251 4.099 4.350 -0.000 0.000 0.207 112 E C 2.093 178.576 176.600 -0.195 0.000 1.032 112 E CA 2.538 58.716 56.400 -0.371 0.000 0.839 112 E CB -0.656 28.438 29.700 -1.010 0.000 0.758 112 E HN 0.724 nan 8.360 nan 0.000 0.457 113 T N -1.186 113.363 114.554 -0.009 0.000 2.778 113 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 113 T C 1.597 176.482 174.700 0.309 0.000 1.050 113 T CA 1.369 63.530 62.100 0.101 0.000 1.137 113 T CB -0.484 68.413 68.868 0.048 0.000 0.860 113 T HN 0.490 nan 8.240 nan 0.000 0.468 114 W N 2.595 123.992 121.300 0.161 0.000 2.444 114 W HA -0.015 4.645 4.660 -0.000 0.000 0.308 114 W C 1.869 178.520 176.519 0.219 0.000 1.183 114 W CA 0.844 58.319 57.345 0.217 0.000 1.340 114 W CB -0.688 28.890 29.460 0.195 0.000 1.138 114 W HN 0.214 nan 8.180 nan 0.000 0.510 115 N N 0.583 119.502 118.700 0.366 0.000 2.061 115 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 115 N C 1.871 177.507 175.510 0.209 0.000 1.030 115 N CA 3.318 56.545 53.050 0.295 0.000 0.856 115 N CB -1.010 37.551 38.487 0.123 0.000 1.023 115 N HN 0.300 nan 8.380 nan 0.000 0.424 116 T N -1.241 113.409 114.554 0.159 0.000 2.635 116 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 116 T C 2.135 176.874 174.700 0.066 0.000 1.040 116 T CA 1.681 63.890 62.100 0.183 0.000 1.156 116 T CB -1.210 67.865 68.868 0.345 0.000 0.863 116 T HN 0.237 nan 8.240 nan 0.000 0.430 117 G N 1.774 110.608 108.800 0.057 0.000 2.599 117 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 117 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 117 G C 1.663 176.392 174.900 -0.286 0.000 1.193 117 G CA 1.714 46.675 45.100 -0.233 0.000 0.778 117 G HN 0.513 nan 8.290 nan 0.000 0.589 118 V N 1.862 121.563 119.914 -0.356 0.000 2.222 118 V HA -0.295 3.825 4.120 -0.000 0.000 0.252 118 V C 2.819 178.757 176.094 -0.261 0.000 1.060 118 V CA 1.927 63.976 62.300 -0.418 0.000 1.027 118 V CB -0.645 30.802 31.823 -0.626 0.000 0.644 118 V HN 0.355 nan 8.190 nan 0.000 0.448 119 I N -0.427 120.084 120.570 -0.099 0.000 2.130 119 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 119 I C 2.470 178.534 176.117 -0.088 0.000 1.023 119 I CA 1.984 63.266 61.300 -0.029 0.000 1.293 119 I CB -1.503 36.534 38.000 0.061 0.000 1.001 119 I HN 0.261 nan 8.210 nan 0.000 0.407 120 L N -0.231 120.920 121.223 -0.120 0.000 1.978 120 L HA -0.259 4.081 4.340 -0.000 0.000 0.218 120 L C 2.693 179.455 176.870 -0.180 0.000 1.075 120 L CA 1.843 56.593 54.840 -0.151 0.000 0.767 120 L CB -1.881 40.052 42.059 -0.211 0.000 0.890 120 L HN 0.308 nan 8.230 nan 0.000 0.434 121 L N -0.227 120.871 121.223 -0.209 0.000 1.941 121 L HA -0.270 4.070 4.340 -0.000 0.000 0.224 121 L C 2.626 179.406 176.870 -0.150 0.000 1.081 121 L CA 1.811 56.522 54.840 -0.214 0.000 0.784 121 L CB -0.909 41.026 42.059 -0.206 0.000 0.894 121 L HN 0.144 nan 8.230 nan 0.000 0.436 122 L N -1.029 120.123 121.223 -0.118 0.000 2.040 122 L HA -0.407 3.933 4.340 -0.000 0.000 0.228 122 L C 2.395 179.248 176.870 -0.028 0.000 1.092 122 L CA 2.462 57.269 54.840 -0.055 0.000 0.805 122 L CB -1.509 40.508 42.059 -0.070 0.000 0.905 122 L HN 0.468 nan 8.230 nan 0.000 0.443 123 T N 0.206 114.724 114.554 -0.059 0.000 2.652 123 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 123 T C 1.892 176.524 174.700 -0.113 0.000 1.039 123 T CA 1.350 63.416 62.100 -0.056 0.000 1.153 123 T CB -0.348 68.480 68.868 -0.068 0.000 0.863 123 T HN 0.229 nan 8.240 nan 0.000 0.428 124 L N 0.540 121.620 121.223 -0.239 0.000 2.081 124 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 124 L C 2.182 178.895 176.870 -0.261 0.000 1.080 124 L CA 1.936 56.494 54.840 -0.470 0.000 0.754 124 L CB -0.757 40.832 42.059 -0.784 0.000 0.893 124 L HN 0.410 nan 8.230 nan 0.000 0.433 125 M N -0.752 118.851 119.600 0.004 0.000 2.132 125 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 125 M C 2.384 178.894 176.300 0.351 0.000 1.065 125 M CA 1.697 57.244 55.300 0.412 0.000 1.122 125 M CB -0.436 32.389 32.600 0.374 0.000 1.365 125 M HN 0.389 nan 8.290 nan 0.000 0.411 126 A N 0.665 123.594 122.820 0.182 0.000 1.851 126 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 126 A C 2.265 179.984 177.584 0.225 0.000 1.195 126 A CA 2.602 54.762 52.037 0.205 0.000 0.622 126 A CB -1.475 17.599 19.000 0.122 0.000 0.831 126 A HN 0.588 nan 8.150 nan 0.000 0.444 127 T N -1.919 112.705 114.554 0.116 0.000 2.720 127 T HA -0.018 4.332 4.350 -0.000 0.000 0.268 127 T C 1.880 176.729 174.700 0.249 0.000 1.037 127 T CA 1.984 64.170 62.100 0.143 0.000 1.144 127 T CB -0.659 68.203 68.868 -0.010 0.000 0.864 127 T HN 0.684 nan 8.240 nan 0.000 0.444 128 A N 0.634 123.577 122.820 0.206 0.000 2.067 128 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 128 A C 1.981 179.822 177.584 0.428 0.000 1.158 128 A CA 1.305 53.494 52.037 0.255 0.000 0.661 128 A CB -1.033 18.101 19.000 0.224 0.000 0.801 128 A HN 0.615 nan 8.150 nan 0.000 0.452 129 F N 1.178 121.328 119.950 0.332 0.000 2.084 129 F HA -0.001 4.526 4.527 -0.000 0.000 0.296 129 F C 1.097 177.073 175.800 0.292 0.000 1.111 129 F CA 0.772 58.960 58.000 0.314 0.000 1.224 129 F CB -1.055 38.036 39.000 0.152 0.000 0.991 129 F HN 0.005 nan 8.300 nan 0.000 0.471 130 V N 0.602 120.404 119.914 -0.187 0.000 3.816 130 V HA 0.323 4.443 4.120 -0.000 0.000 0.281 130 V C 1.847 177.810 176.094 -0.218 0.000 1.027 130 V CA 0.591 62.741 62.300 -0.250 0.000 1.032 130 V CB -0.153 31.591 31.823 -0.132 0.000 1.226 130 V HN 0.722 nan 8.190 nan 0.000 0.448 131 G N -0.636 107.917 108.800 -0.412 0.000 3.246 131 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.227 131 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.227 131 G C 1.029 175.846 174.900 -0.139 0.000 1.291 131 G CA 1.379 46.018 45.100 -0.768 0.000 0.900 131 G HN 0.880 nan 8.290 nan 0.000 0.538 132 Y N 2.041 122.279 120.300 -0.105 0.000 2.439 132 Y HA 0.264 4.814 4.550 -0.000 0.000 0.292 132 Y C 2.838 178.768 175.900 0.049 0.000 1.130 132 Y CA 1.717 59.840 58.100 0.039 0.000 1.254 132 Y CB -0.191 38.362 38.460 0.156 0.000 1.000 132 Y HN 0.241 nan 8.280 nan 0.000 0.554 133 V N -0.509 119.431 119.914 0.044 0.000 2.307 133 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 133 V C 2.322 178.503 176.094 0.144 0.000 1.045 133 V CA 1.384 63.667 62.300 -0.028 0.000 1.024 133 V CB -0.933 30.834 31.823 -0.094 0.000 0.651 133 V HN 0.272 nan 8.190 nan 0.000 0.449 134 L N 0.643 121.936 121.223 0.116 0.000 2.077 134 L HA -0.226 4.114 4.340 -0.000 0.000 0.231 134 L C 0.182 177.226 176.870 0.291 0.000 1.100 134 L CA 2.886 57.797 54.840 0.117 0.000 0.819 134 L CB -2.330 39.540 42.059 -0.315 0.000 0.913 134 L HN 0.354 nan 8.230 nan 0.000 0.446 135 P HA -0.231 nan 4.420 nan 0.000 0.231 135 P C -0.190 177.324 177.300 0.357 0.000 1.158 135 P CA 0.518 63.737 63.100 0.198 0.000 0.763 135 P CB -0.241 31.494 31.700 0.058 0.000 0.805 136 W N 0.490 121.816 121.300 0.043 0.000 6.691 136 W HA -0.110 4.550 4.660 -0.000 0.000 0.427 136 W C 0.924 177.485 176.519 0.069 0.000 1.730 136 W CA 1.031 58.398 57.345 0.037 0.000 1.093 136 W CB -1.841 27.646 29.460 0.045 0.000 2.949 136 W HN -0.003 nan 8.180 nan 0.000 1.461 137 G N 0.226 109.024 108.800 -0.005 0.000 2.613 137 G HA2 0.338 4.298 3.960 -0.000 0.000 0.303 137 G HA3 0.338 4.298 3.960 -0.000 0.000 0.303 137 G C 0.550 175.375 174.900 -0.124 0.000 1.312 137 G CA -0.270 44.812 45.100 -0.031 0.000 1.036 137 G HN 0.109 nan 8.290 nan 0.000 0.513 138 Q N -0.986 118.791 119.800 -0.038 0.000 2.096 138 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 138 Q C 2.730 178.842 176.000 0.185 0.000 0.982 138 Q CA 1.277 57.140 55.803 0.100 0.000 0.850 138 Q CB -0.234 28.579 28.738 0.124 0.000 0.901 138 Q HN 0.448 nan 8.270 nan 0.000 0.422 139 M N -0.053 119.581 119.600 0.057 0.000 2.066 139 M HA -0.109 4.371 4.480 -0.000 0.000 0.259 139 M C 2.258 178.478 176.300 -0.134 0.000 1.074 139 M CA 1.291 56.609 55.300 0.031 0.000 1.114 139 M CB -1.517 31.093 32.600 0.017 0.000 1.306 139 M HN 0.024 nan 8.290 nan 0.000 0.411 140 S N 0.776 116.237 115.700 -0.398 0.000 2.406 140 S HA -0.250 4.220 4.470 -0.000 0.000 0.242 140 S C 1.740 176.086 174.600 -0.422 0.000 1.079 140 S CA 2.100 60.034 58.200 -0.444 0.000 1.133 140 S CB -0.877 62.093 63.200 -0.384 0.000 1.005 140 S HN 0.416 nan 8.310 nan 0.000 0.443 141 F N 0.705 120.218 119.950 -0.729 0.000 2.031 141 F HA -0.087 4.440 4.527 -0.000 0.000 0.295 141 F C 1.970 177.309 175.800 -0.769 0.000 1.133 141 F CA 1.447 58.828 58.000 -1.032 0.000 1.188 141 F CB -0.700 37.500 39.000 -1.335 0.000 0.974 141 F HN 0.223 nan 8.300 nan 0.000 0.473 142 W N 0.431 121.649 121.300 -0.135 0.000 2.421 142 W HA -0.007 4.653 4.660 -0.000 0.000 0.270 142 W C 2.539 178.974 176.519 -0.141 0.000 1.233 142 W CA 0.978 58.242 57.345 -0.135 0.000 1.226 142 W CB -1.176 28.283 29.460 -0.001 0.000 1.121 142 W HN 0.178 nan 8.180 nan 0.000 0.579 143 G N 0.192 109.012 108.800 0.032 0.000 2.394 143 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.214 143 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.214 143 G C 1.710 176.678 174.900 0.113 0.000 1.176 143 G CA 1.198 46.352 45.100 0.089 0.000 0.786 143 G HN 0.265 nan 8.290 nan 0.000 0.533 144 A N 1.202 124.065 122.820 0.072 0.000 1.869 144 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 144 A C 2.687 180.311 177.584 0.068 0.000 1.203 144 A CA 3.482 55.602 52.037 0.139 0.000 0.638 144 A CB -1.535 17.239 19.000 -0.378 0.000 0.831 144 A HN 0.633 nan 8.150 nan 0.000 0.450 145 T N -1.443 112.941 114.554 -0.284 0.000 2.803 145 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 145 T C 1.650 176.427 174.700 0.129 0.000 1.052 145 T CA 2.240 64.272 62.100 -0.113 0.000 1.136 145 T CB -1.301 67.364 68.868 -0.339 0.000 0.864 145 T HN 0.777 nan 8.240 nan 0.000 0.467 146 V N 0.303 120.245 119.914 0.047 0.000 2.339 146 V HA 0.164 4.284 4.120 -0.000 0.000 0.234 146 V C 2.513 178.533 176.094 -0.123 0.000 1.053 146 V CA 0.528 62.827 62.300 -0.003 0.000 1.042 146 V CB -1.274 30.536 31.823 -0.022 0.000 0.678 146 V HN 0.376 nan 8.190 nan 0.000 0.475 147 I N 1.317 121.725 120.570 -0.270 0.000 2.141 147 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 147 I C 2.728 178.534 176.117 -0.519 0.000 1.035 147 I CA 2.671 63.631 61.300 -0.567 0.000 1.302 147 I CB -1.081 36.236 38.000 -1.138 0.000 1.006 147 I HN 0.471 nan 8.210 nan 0.000 0.413 148 T N 0.078 114.527 114.554 -0.176 0.000 2.588 148 T HA -0.221 4.129 4.350 -0.000 0.000 0.261 148 T C 1.651 176.188 174.700 -0.271 0.000 1.069 148 T CA 1.930 63.978 62.100 -0.087 0.000 1.172 148 T CB -0.598 68.496 68.868 0.378 0.000 0.863 148 T HN 0.272 nan 8.240 nan 0.000 0.408 149 N N 1.098 119.724 118.700 -0.124 0.000 2.396 149 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 149 N C 1.464 176.877 175.510 -0.162 0.000 1.015 149 N CA 0.279 53.241 53.050 -0.148 0.000 0.893 149 N CB -0.491 38.023 38.487 0.045 0.000 0.956 149 N HN 0.167 nan 8.380 nan 0.000 0.445 150 L N -0.731 120.355 121.223 -0.228 0.000 2.261 150 L HA -0.021 4.319 4.340 -0.000 0.000 0.216 150 L C 0.792 177.609 176.870 -0.088 0.000 1.114 150 L CA 1.433 56.138 54.840 -0.226 0.000 0.777 150 L CB -0.590 41.236 42.059 -0.388 0.000 0.910 150 L HN 0.102 nan 8.230 nan 0.000 0.440 151 F N -1.410 118.441 119.950 -0.165 0.000 2.773 151 F HA 0.190 4.717 4.527 -0.000 0.000 0.304 151 F C 2.464 178.151 175.800 -0.189 0.000 1.129 151 F CA 0.352 58.251 58.000 -0.168 0.000 1.378 151 F CB -1.266 37.624 39.000 -0.182 0.000 1.095 151 F HN 0.134 nan 8.300 nan 0.000 0.565 152 S N 0.580 116.252 115.700 -0.047 0.000 2.368 152 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 152 S C 2.533 177.071 174.600 -0.103 0.000 1.030 152 S CA 1.296 59.376 58.200 -0.201 0.000 0.999 152 S CB -0.271 62.770 63.200 -0.265 0.000 0.844 152 S HN 0.327 nan 8.310 nan 0.000 0.459 153 A N 1.907 124.704 122.820 -0.037 0.000 1.896 153 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 153 A C 1.054 178.630 177.584 -0.014 0.000 1.206 153 A CA 1.416 53.446 52.037 -0.012 0.000 0.647 153 A CB -1.193 17.807 19.000 0.001 0.000 0.828 153 A HN 0.646 nan 8.150 nan 0.000 0.455 154 I N 2.666 123.220 120.570 -0.027 0.000 2.872 154 I HA 0.005 4.175 4.170 -0.000 0.000 0.287 154 I C -1.811 174.276 176.117 -0.050 0.000 1.197 154 I CA -1.158 60.099 61.300 -0.072 0.000 1.390 154 I CB 0.051 37.973 38.000 -0.130 0.000 1.400 154 I HN 0.266 nan 8.210 nan 0.000 0.544 155 P HA -0.045 nan 4.420 nan 0.000 0.270 155 P C -0.070 177.198 177.300 -0.052 0.000 1.223 155 P CA 0.257 63.273 63.100 -0.139 0.000 0.785 155 P CB 0.750 32.217 31.700 -0.389 0.000 0.923 156 Y N -0.775 119.518 120.300 -0.012 0.000 2.736 156 Y HA -0.284 4.266 4.550 -0.000 0.000 0.479 156 Y C 1.870 177.750 175.900 -0.033 0.000 1.110 156 Y CA 1.425 59.506 58.100 -0.032 0.000 2.900 156 Y CB -2.612 35.829 38.460 -0.032 0.000 1.048 156 Y HN 0.290 nan 8.280 nan 0.000 0.588 157 I N 1.746 122.396 120.570 0.134 0.000 3.444 157 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 157 I C 1.968 178.041 176.117 -0.073 0.000 1.302 157 I CA 1.396 62.691 61.300 -0.008 0.000 1.368 157 I CB -0.557 37.404 38.000 -0.064 0.000 1.048 157 I HN 0.425 nan 8.210 nan 0.000 0.487 158 G N -0.494 108.309 108.800 0.006 0.000 2.605 158 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 158 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 158 G C 1.363 176.264 174.900 0.002 0.000 1.279 158 G CA 0.809 45.902 45.100 -0.011 0.000 0.831 158 G HN 0.437 nan 8.290 nan 0.000 0.560 159 H N 0.288 119.318 119.070 -0.066 0.000 2.407 159 H HA -0.106 4.450 4.556 -0.000 0.000 0.293 159 H C 2.839 178.116 175.328 -0.085 0.000 1.122 159 H CA 1.998 58.003 56.048 -0.073 0.000 1.232 159 H CB -0.660 29.076 29.762 -0.044 0.000 1.361 159 H HN 0.315 nan 8.280 nan 0.000 0.498 160 T N 0.396 114.991 114.554 0.069 0.000 2.698 160 T HA -0.089 4.261 4.350 -0.000 0.000 0.260 160 T C 2.221 176.868 174.700 -0.088 0.000 1.044 160 T CA 0.986 63.112 62.100 0.043 0.000 1.149 160 T CB -0.552 68.348 68.868 0.054 0.000 0.864 160 T HN 0.257 nan 8.240 nan 0.000 0.419 161 L N 1.331 122.372 121.223 -0.304 0.000 2.137 161 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 161 L C 2.273 178.898 176.870 -0.408 0.000 1.085 161 L CA 1.301 55.765 54.840 -0.628 0.000 0.760 161 L CB -0.306 41.437 42.059 -0.528 0.000 0.893 161 L HN 0.118 nan 8.230 nan 0.000 0.434 162 V N -0.404 119.346 119.914 -0.274 0.000 2.255 162 V HA -0.214 3.906 4.120 -0.000 0.000 0.243 162 V C 1.274 177.096 176.094 -0.453 0.000 1.038 162 V CA 1.389 63.434 62.300 -0.425 0.000 1.008 162 V CB -0.540 30.934 31.823 -0.582 0.000 0.645 162 V HN 0.394 nan 8.190 nan 0.000 0.449 163 E N 0.073 120.171 120.200 -0.170 0.000 2.778 163 E HA -0.117 4.233 4.350 -0.000 0.000 0.318 163 E C 0.526 177.385 176.600 0.431 0.000 1.309 163 E CA 0.218 56.752 56.400 0.222 0.000 1.419 163 E CB -0.217 29.716 29.700 0.389 0.000 1.150 163 E HN 0.719 nan 8.360 nan 0.000 0.492 164 W N -0.247 121.092 121.300 0.065 0.000 3.316 164 W HA 0.003 4.663 4.660 -0.000 0.000 0.146 164 W C 1.124 177.710 176.519 0.112 0.000 0.714 164 W CA 0.707 58.121 57.345 0.115 0.000 1.315 164 W CB -0.915 28.594 29.460 0.081 0.000 0.516 164 W HN 0.154 nan 8.180 nan 0.000 0.885 165 A N 2.130 125.140 122.820 0.316 0.000 1.863 165 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 165 A C 0.792 178.648 177.584 0.454 0.000 1.233 165 A CA 2.779 54.972 52.037 0.260 0.000 0.655 165 A CB -1.863 17.152 19.000 0.026 0.000 0.839 165 A HN 0.574 nan 8.150 nan 0.000 0.454 166 W N -1.914 119.627 121.300 0.401 0.000 2.390 166 W HA 0.644 5.304 4.660 -0.000 0.000 0.362 166 W C 0.908 177.610 176.519 0.306 0.000 1.206 166 W CA -1.572 56.021 57.345 0.412 0.000 1.355 166 W CB -0.533 29.109 29.460 0.303 0.000 1.278 166 W HN 0.484 nan 8.180 nan 0.000 0.653 167 G N 1.156 110.320 108.800 0.606 0.000 3.552 167 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.233 167 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.233 167 G C 0.900 176.047 174.900 0.412 0.000 0.923 167 G CA 1.861 47.189 45.100 0.381 0.000 0.826 167 G HN 0.979 nan 8.290 nan 0.000 1.237 168 G N -1.566 107.398 108.800 0.274 0.000 2.620 168 G HA2 0.298 4.258 3.960 -0.000 0.000 0.200 168 G HA3 0.298 4.258 3.960 -0.000 0.000 0.200 168 G C 0.707 175.925 174.900 0.530 0.000 1.710 168 G CA 0.598 45.775 45.100 0.129 0.000 0.919 168 G HN 0.303 nan 8.290 nan 0.000 0.455 169 F N 1.125 121.283 119.950 0.346 0.000 2.706 169 F HA 0.392 4.919 4.527 -0.000 0.000 0.313 169 F C 0.681 176.729 175.800 0.413 0.000 1.096 169 F CA -0.756 57.491 58.000 0.411 0.000 1.219 169 F CB -0.044 39.103 39.000 0.246 0.000 1.051 169 F HN 0.238 nan 8.300 nan 0.000 0.568 170 S N -1.536 114.342 115.700 0.297 0.000 2.542 170 S HA 0.413 4.883 4.470 -0.000 0.000 0.276 170 S C -0.926 173.190 174.600 -0.805 0.000 1.148 170 S CA -0.930 57.129 58.200 -0.234 0.000 0.886 170 S CB 1.437 64.629 63.200 -0.013 0.000 1.109 170 S HN -0.225 nan 8.310 nan 0.000 0.458 171 V N 2.794 121.843 119.914 -1.443 0.000 2.536 171 V HA 0.197 4.317 4.120 -0.000 0.000 0.287 171 V C 0.293 176.227 176.094 -0.266 0.000 0.979 171 V CA 1.208 62.866 62.300 -1.070 0.000 1.161 171 V CB -0.836 30.244 31.823 -1.239 0.000 0.915 171 V HN 0.982 nan 8.190 nan 0.000 0.467 172 D N 3.419 123.757 120.400 -0.104 0.000 2.626 172 D HA 0.230 4.870 4.640 -0.000 0.000 0.278 172 D C 0.904 177.205 176.300 0.001 0.000 1.211 172 D CA -0.572 53.485 54.000 0.096 0.000 0.903 172 D CB 1.145 41.958 40.800 0.022 0.000 1.408 172 D HN 0.207 nan 8.370 nan 0.000 0.454 173 N N 0.649 119.276 118.700 -0.122 0.000 2.212 173 N HA -0.226 4.514 4.740 -0.000 0.000 0.181 173 N C -1.158 174.269 175.510 -0.138 0.000 0.861 173 N CA 3.416 56.314 53.050 -0.253 0.000 0.898 173 N CB -0.666 37.703 38.487 -0.197 0.000 1.038 173 N HN 0.372 nan 8.380 nan 0.000 0.875 174 P HA -0.277 nan 4.420 nan 0.000 0.214 174 P C 1.456 178.817 177.300 0.101 0.000 1.172 174 P CA 3.255 66.376 63.100 0.036 0.000 0.925 174 P CB -0.889 30.848 31.700 0.062 0.000 0.793 175 T N -1.278 113.354 114.554 0.129 0.000 2.653 175 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 175 T C 1.919 176.671 174.700 0.087 0.000 1.037 175 T CA 2.106 64.330 62.100 0.207 0.000 1.159 175 T CB -1.426 67.477 68.868 0.058 0.000 0.859 175 T HN -0.029 nan 8.240 nan 0.000 0.449 176 L N 2.534 123.720 121.223 -0.063 0.000 1.970 176 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 176 L C 2.949 179.888 176.870 0.115 0.000 1.071 176 L CA 3.110 57.892 54.840 -0.095 0.000 0.751 176 L CB -1.604 40.176 42.059 -0.465 0.000 0.889 176 L HN 0.691 nan 8.230 nan 0.000 0.432 177 T N -0.999 113.605 114.554 0.083 0.000 2.665 177 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 177 T C 1.873 176.752 174.700 0.298 0.000 1.035 177 T CA 1.662 63.880 62.100 0.197 0.000 1.151 177 T CB -0.915 68.021 68.868 0.114 0.000 0.862 177 T HN 0.643 nan 8.240 nan 0.000 0.438 178 R N -0.191 120.481 120.500 0.286 0.000 2.285 178 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 178 R C 1.711 178.240 176.300 0.382 0.000 1.068 178 R CA 0.826 57.105 56.100 0.298 0.000 1.004 178 R CB -0.631 29.839 30.300 0.283 0.000 0.873 178 R HN 0.366 nan 8.270 nan 0.000 0.467 179 F N 0.180 120.235 119.950 0.174 0.000 2.220 179 F HA 0.073 4.600 4.527 -0.000 0.000 0.290 179 F C 2.010 177.953 175.800 0.237 0.000 1.080 179 F CA -0.084 58.003 58.000 0.145 0.000 1.318 179 F CB -0.765 38.281 39.000 0.077 0.000 1.063 179 F HN -0.121 nan 8.300 nan 0.000 0.498 180 F N 1.419 121.555 119.950 0.311 0.000 2.063 180 F HA -0.332 4.195 4.527 -0.000 0.000 0.298 180 F C 2.327 178.294 175.800 0.279 0.000 1.105 180 F CA 1.460 59.616 58.000 0.260 0.000 1.215 180 F CB -1.164 38.010 39.000 0.290 0.000 0.972 180 F HN -0.046 nan 8.300 nan 0.000 0.483 181 A N 0.467 123.390 122.820 0.170 0.000 1.869 181 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 181 A C 2.258 179.860 177.584 0.030 0.000 1.203 181 A CA 2.187 54.204 52.037 -0.033 0.000 0.638 181 A CB -1.448 17.565 19.000 0.022 0.000 0.831 181 A HN 0.451 nan 8.150 nan 0.000 0.450 182 L N -1.271 120.000 121.223 0.080 0.000 2.013 182 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 182 L C 2.489 179.418 176.870 0.099 0.000 1.073 182 L CA 2.538 57.409 54.840 0.052 0.000 0.753 182 L CB -0.801 41.240 42.059 -0.030 0.000 0.890 182 L HN 0.671 nan 8.230 nan 0.000 0.432 183 H N -1.619 117.479 119.070 0.047 0.000 2.267 183 H HA -0.263 4.293 4.556 -0.000 0.000 0.297 183 H C 2.013 177.368 175.328 0.046 0.000 1.080 183 H CA 2.083 58.161 56.048 0.050 0.000 1.278 183 H CB -0.474 29.365 29.762 0.127 0.000 1.365 183 H HN 0.261 nan 8.280 nan 0.000 0.489 184 F N 0.750 120.612 119.950 -0.147 0.000 2.147 184 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 184 F C 2.339 178.046 175.800 -0.156 0.000 1.084 184 F CA 1.447 59.291 58.000 -0.261 0.000 1.268 184 F CB -0.677 38.054 39.000 -0.447 0.000 1.009 184 F HN 0.320 nan 8.300 nan 0.000 0.486 185 L N -0.097 121.270 121.223 0.240 0.000 1.993 185 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 185 L C 2.364 179.314 176.870 0.132 0.000 1.074 185 L CA 1.624 56.600 54.840 0.228 0.000 0.746 185 L CB -1.266 40.851 42.059 0.097 0.000 0.896 185 L HN 0.231 nan 8.230 nan 0.000 0.435 186 L N 0.398 121.637 121.223 0.026 0.000 2.058 186 L HA -0.285 4.055 4.340 -0.000 0.000 0.226 186 L C 0.036 176.849 176.870 -0.096 0.000 1.089 186 L CA 2.293 57.118 54.840 -0.025 0.000 0.799 186 L CB -2.198 39.838 42.059 -0.038 0.000 0.900 186 L HN 0.255 nan 8.230 nan 0.000 0.442 187 P HA -0.215 nan 4.420 nan 0.000 0.216 187 P C 1.443 178.603 177.300 -0.234 0.000 1.154 187 P CA 1.609 64.506 63.100 -0.338 0.000 0.865 187 P CB -0.115 31.250 31.700 -0.560 0.000 0.789 188 F N -0.740 119.189 119.950 -0.034 0.000 2.408 188 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 188 F C 2.295 178.087 175.800 -0.013 0.000 1.090 188 F CA 0.926 58.919 58.000 -0.011 0.000 1.427 188 F CB -1.426 37.583 39.000 0.015 0.000 1.070 188 F HN -0.074 nan 8.300 nan 0.000 0.549 189 A N 0.129 123.026 122.820 0.127 0.000 1.903 189 A HA -0.025 4.295 4.320 -0.000 0.000 0.213 189 A C 2.269 179.876 177.584 0.039 0.000 1.185 189 A CA 0.876 52.958 52.037 0.076 0.000 0.628 189 A CB -0.845 18.184 19.000 0.048 0.000 0.830 189 A HN 0.292 nan 8.150 nan 0.000 0.446 190 I N 0.129 120.695 120.570 -0.006 0.000 2.151 190 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 190 I C 3.008 179.130 176.117 0.008 0.000 1.080 190 I CA 1.221 62.504 61.300 -0.027 0.000 1.339 190 I CB -0.399 37.552 38.000 -0.082 0.000 1.039 190 I HN 0.381 nan 8.210 nan 0.000 0.409 191 A N 0.978 123.817 122.820 0.031 0.000 1.892 191 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 191 A C 2.429 180.046 177.584 0.055 0.000 1.188 191 A CA 2.191 54.261 52.037 0.056 0.000 0.631 191 A CB -1.543 17.526 19.000 0.115 0.000 0.822 191 A HN 0.480 nan 8.150 nan 0.000 0.447 192 G N 0.063 108.902 108.800 0.066 0.000 2.480 192 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 192 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 192 G C 1.537 176.466 174.900 0.048 0.000 1.200 192 G CA 1.194 46.323 45.100 0.049 0.000 0.782 192 G HN 0.486 nan 8.290 nan 0.000 0.554 193 I N 0.843 121.445 120.570 0.053 0.000 2.151 193 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 193 I C 2.989 179.164 176.117 0.096 0.000 1.080 193 I CA 1.671 63.015 61.300 0.073 0.000 1.339 193 I CB -0.854 37.178 38.000 0.054 0.000 1.039 193 I HN 0.125 nan 8.210 nan 0.000 0.409 194 T N 1.531 116.119 114.554 0.058 0.000 2.721 194 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 194 T C 1.924 176.700 174.700 0.127 0.000 1.038 194 T CA 1.382 63.529 62.100 0.079 0.000 1.145 194 T CB -0.187 68.698 68.868 0.028 0.000 0.858 194 T HN 0.199 nan 8.240 nan 0.000 0.459 195 I N 1.099 121.709 120.570 0.066 0.000 2.142 195 I HA -0.121 4.049 4.170 -0.000 0.000 0.240 195 I C 2.380 178.515 176.117 0.029 0.000 1.078 195 I CA 1.278 62.591 61.300 0.022 0.000 1.343 195 I CB -1.079 36.913 38.000 -0.014 0.000 1.046 195 I HN 0.227 nan 8.210 nan 0.000 0.405 196 I N 0.550 121.155 120.570 0.058 0.000 2.264 196 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 196 I C 2.623 178.870 176.117 0.217 0.000 1.111 196 I CA 1.665 63.002 61.300 0.062 0.000 1.382 196 I CB -1.730 36.349 38.000 0.132 0.000 1.060 196 I HN 0.340 nan 8.210 nan 0.000 0.418 197 H N 1.494 120.663 119.070 0.165 0.000 2.270 197 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 197 H C 2.252 177.707 175.328 0.211 0.000 1.077 197 H CA 1.802 57.984 56.048 0.223 0.000 1.294 197 H CB -0.289 29.560 29.762 0.144 0.000 1.371 197 H HN 0.157 nan 8.280 nan 0.000 0.491 198 L N -0.526 120.796 121.223 0.165 0.000 2.083 198 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 198 L C 2.501 179.420 176.870 0.081 0.000 1.083 198 L CA 1.683 56.594 54.840 0.120 0.000 0.752 198 L CB -0.799 41.345 42.059 0.141 0.000 0.899 198 L HN 0.403 nan 8.230 nan 0.000 0.433 199 T N 0.044 114.549 114.554 -0.082 0.000 2.580 199 T HA -0.225 4.125 4.350 -0.000 0.000 0.265 199 T C 1.635 176.283 174.700 -0.087 0.000 1.063 199 T CA 1.802 63.777 62.100 -0.207 0.000 1.170 199 T CB -0.352 68.332 68.868 -0.308 0.000 0.863 199 T HN 0.084 nan 8.240 nan 0.000 0.418 200 F N 0.764 120.702 119.950 -0.020 0.000 2.115 200 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 200 F C 2.062 177.819 175.800 -0.072 0.000 1.092 200 F CA 0.751 58.736 58.000 -0.025 0.000 1.245 200 F CB -0.986 38.016 39.000 0.003 0.000 0.995 200 F HN 0.092 nan 8.300 nan 0.000 0.481 201 L N 0.046 121.332 121.223 0.104 0.000 1.921 201 L HA -0.269 4.071 4.340 -0.000 0.000 0.219 201 L C 2.356 179.186 176.870 -0.068 0.000 1.081 201 L CA 2.097 56.893 54.840 -0.074 0.000 0.771 201 L CB -1.405 40.611 42.059 -0.073 0.000 0.888 201 L HN 0.137 nan 8.230 nan 0.000 0.433 202 H N -0.759 118.230 119.070 -0.135 0.000 2.456 202 H HA -0.264 4.292 4.556 -0.000 0.000 0.288 202 H C 2.102 177.364 175.328 -0.111 0.000 1.130 202 H CA 1.682 57.659 56.048 -0.118 0.000 1.173 202 H CB -0.420 29.282 29.762 -0.100 0.000 1.350 202 H HN 0.450 nan 8.280 nan 0.000 0.498 203 E N 0.747 120.967 120.200 0.032 0.000 2.118 203 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 203 E C 0.105 176.678 176.600 -0.046 0.000 0.992 203 E CA 1.126 57.528 56.400 0.003 0.000 0.804 203 E CB 0.132 29.857 29.700 0.041 0.000 0.741 203 E HN 0.493 nan 8.360 nan 0.000 0.458 204 S N -0.638 114.973 115.700 -0.148 0.000 2.596 204 S HA 0.709 5.179 4.470 -0.000 0.000 0.318 204 S C 0.509 174.895 174.600 -0.356 0.000 1.097 204 S CA -0.619 57.431 58.200 -0.249 0.000 1.080 204 S CB 1.556 64.504 63.200 -0.419 0.000 0.991 204 S HN 0.262 nan 8.310 nan 0.000 0.471 205 G N 2.644 111.338 108.800 -0.176 0.000 2.939 205 G HA2 0.267 4.227 3.960 -0.000 0.000 0.257 205 G HA3 0.267 4.227 3.960 -0.000 0.000 0.257 205 G C 0.116 174.924 174.900 -0.153 0.000 1.259 205 G CA -0.482 44.530 45.100 -0.146 0.000 0.928 205 G HN 0.862 nan 8.290 nan 0.000 0.615 206 S N -1.030 114.630 115.700 -0.067 0.000 2.593 206 S HA 0.046 4.516 4.470 -0.000 0.000 0.269 206 S C 1.391 176.158 174.600 0.278 0.000 1.334 206 S CA -0.170 58.092 58.200 0.103 0.000 1.015 206 S CB 1.173 64.388 63.200 0.024 0.000 0.912 206 S HN 0.763 nan 8.310 nan 0.000 0.541 207 N N 1.349 120.365 118.700 0.527 0.000 2.057 207 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 207 N C -0.068 175.433 175.510 -0.015 0.000 1.093 207 N CA 1.130 54.373 53.050 0.320 0.000 0.902 207 N CB -0.042 38.664 38.487 0.365 0.000 1.040 207 N HN 0.792 nan 8.380 nan 0.000 0.435 208 N N -1.838 116.721 118.700 -0.235 0.000 7.317 208 N HA -0.056 4.683 4.740 -0.000 0.000 0.066 208 N C -2.730 172.605 175.510 -0.291 0.000 1.412 208 N CA -0.407 52.299 53.050 -0.573 0.000 1.895 208 N CB -0.352 37.952 38.487 -0.305 0.000 0.942 208 N HN 0.108 nan 8.380 nan 0.000 1.166 209 P HA -0.131 nan 4.420 nan 0.000 0.220 209 P C 1.127 178.504 177.300 0.128 0.000 1.144 209 P CA 1.075 64.276 63.100 0.168 0.000 0.800 209 P CB 0.295 32.075 31.700 0.132 0.000 0.772 210 L N -1.740 119.452 121.223 -0.052 0.000 2.307 210 L HA 0.198 4.538 4.340 -0.000 0.000 0.211 210 L C 1.559 178.326 176.870 -0.173 0.000 1.099 210 L CA 0.851 55.597 54.840 -0.156 0.000 0.816 210 L CB -1.014 41.003 42.059 -0.070 0.000 0.952 210 L HN 0.078 nan 8.230 nan 0.000 0.455 211 G N 1.909 110.651 108.800 -0.096 0.000 2.225 211 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 211 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 211 G C 0.004 174.856 174.900 -0.080 0.000 1.060 211 G CA 0.532 45.566 45.100 -0.111 0.000 0.833 211 G HN 0.474 nan 8.290 nan 0.000 0.498 212 I N -3.544 116.995 120.570 -0.052 0.000 2.802 212 I HA 0.807 4.976 4.170 -0.000 0.000 0.298 212 I C 0.359 176.461 176.117 -0.025 0.000 1.176 212 I CA -0.897 60.390 61.300 -0.022 0.000 1.025 212 I CB 1.778 39.788 38.000 0.016 0.000 1.243 212 I HN 0.206 nan 8.210 nan 0.000 0.424 213 S N 2.191 117.882 115.700 -0.016 0.000 2.558 213 S HA -0.011 4.459 4.470 -0.000 0.000 0.297 213 S C 1.009 175.595 174.600 -0.023 0.000 1.283 213 S CA 0.673 58.864 58.200 -0.013 0.000 1.044 213 S CB 0.204 63.400 63.200 -0.006 0.000 0.789 213 S HN 0.967 nan 8.310 nan 0.000 0.500 214 S N 1.627 117.310 115.700 -0.029 0.000 2.666 214 S HA 0.199 4.669 4.470 -0.000 0.000 0.239 214 S C 0.699 175.275 174.600 -0.039 0.000 1.031 214 S CA -0.210 57.963 58.200 -0.045 0.000 1.015 214 S CB 0.080 63.235 63.200 -0.075 0.000 0.981 214 S HN 0.694 nan 8.310 nan 0.000 0.547 215 D N 3.218 123.603 120.400 -0.025 0.000 2.228 215 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 215 D C 1.700 177.988 176.300 -0.020 0.000 0.988 215 D CA 1.490 55.478 54.000 -0.020 0.000 0.864 215 D CB -0.464 40.330 40.800 -0.011 0.000 0.928 215 D HN 0.479 nan 8.370 nan 0.000 0.469 216 S N -0.085 115.604 115.700 -0.020 0.000 2.440 216 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 216 S C 1.304 175.890 174.600 -0.023 0.000 1.010 216 S CA 1.230 59.419 58.200 -0.017 0.000 0.972 216 S CB 0.178 63.370 63.200 -0.014 0.000 0.774 216 S HN 0.275 nan 8.310 nan 0.000 0.501 217 D N -0.018 120.360 120.400 -0.036 0.000 3.137 217 D HA 0.214 4.854 4.640 -0.000 0.000 0.236 217 D C -0.625 175.640 176.300 -0.057 0.000 1.557 217 D CA 0.045 54.017 54.000 -0.048 0.000 1.305 217 D CB 0.007 40.770 40.800 -0.062 0.000 1.065 217 D HN -0.032 nan 8.370 nan 0.000 0.290 218 K N 0.833 121.188 120.400 -0.075 0.000 5.269 218 K HA -0.171 4.149 4.320 -0.000 0.000 0.600 218 K C -0.074 176.482 176.600 -0.073 0.000 1.710 218 K CA 0.468 56.707 56.287 -0.080 0.000 1.330 218 K CB -0.961 31.505 32.500 -0.058 0.000 1.847 218 K HN 0.381 nan 8.250 nan 0.000 0.282 219 I N 0.772 121.277 120.570 -0.110 0.000 2.577 219 I HA 0.490 4.660 4.170 -0.000 0.000 0.305 219 I C -2.009 174.131 176.117 0.038 0.000 0.986 219 I CA -2.928 58.300 61.300 -0.121 0.000 1.189 219 I CB 1.545 39.243 38.000 -0.504 0.000 1.355 219 I HN 0.274 nan 8.210 nan 0.000 0.476 220 P HA -0.069 nan 4.420 nan 0.000 0.264 220 P C 0.517 178.016 177.300 0.332 0.000 1.229 220 P CA 0.199 63.447 63.100 0.247 0.000 0.780 220 P CB 0.445 32.303 31.700 0.263 0.000 0.808 221 F N 4.989 125.048 119.950 0.181 0.000 2.063 221 F HA -0.336 4.191 4.527 -0.000 0.000 0.297 221 F C 2.461 178.429 175.800 0.280 0.000 1.099 221 F CA 2.505 60.629 58.000 0.206 0.000 1.220 221 F CB -0.995 38.056 39.000 0.084 0.000 0.972 221 F HN 0.461 nan 8.300 nan 0.000 0.487 222 H N 1.089 120.383 119.070 0.372 0.000 2.472 222 H HA -0.145 4.411 4.556 -0.000 0.000 0.295 222 H C -0.705 174.643 175.328 0.034 0.000 1.051 222 H CA 2.915 59.094 56.048 0.218 0.000 1.138 222 H CB -1.857 27.997 29.762 0.154 0.000 1.404 222 H HN 0.143 nan 8.280 nan 0.000 0.603 223 P HA -0.273 nan 4.420 nan 0.000 0.218 223 P C 0.868 177.880 177.300 -0.479 0.000 1.165 223 P CA 2.299 65.022 63.100 -0.629 0.000 0.922 223 P CB -0.337 31.130 31.700 -0.388 0.000 0.794 224 Y N -1.373 118.822 120.300 -0.174 0.000 2.540 224 Y HA -0.104 4.446 4.550 -0.000 0.000 0.240 224 Y C 2.960 178.649 175.900 -0.351 0.000 1.003 224 Y CA 1.070 59.028 58.100 -0.236 0.000 1.018 224 Y CB -1.957 36.320 38.460 -0.305 0.000 1.043 224 Y HN -0.186 nan 8.280 nan 0.000 0.471 225 Y N 1.020 121.145 120.300 -0.293 0.000 2.271 225 Y HA -0.329 4.221 4.550 -0.000 0.000 0.284 225 Y C 2.775 178.388 175.900 -0.478 0.000 1.189 225 Y CA 1.460 59.225 58.100 -0.558 0.000 1.229 225 Y CB -1.262 36.553 38.460 -1.075 0.000 0.973 225 Y HN 0.305 nan 8.280 nan 0.000 0.537 226 S N -0.367 115.132 115.700 -0.335 0.000 2.351 226 S HA -0.256 4.214 4.470 -0.000 0.000 0.220 226 S C 1.856 176.378 174.600 -0.130 0.000 1.035 226 S CA 1.424 59.594 58.200 -0.049 0.000 1.031 226 S CB -1.258 61.885 63.200 -0.094 0.000 0.928 226 S HN 0.287 nan 8.310 nan 0.000 0.433 227 F N 2.398 122.281 119.950 -0.113 0.000 2.043 227 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 227 F C 2.704 178.457 175.800 -0.079 0.000 1.121 227 F CA 1.632 59.574 58.000 -0.098 0.000 1.199 227 F CB -0.779 38.127 39.000 -0.157 0.000 0.968 227 F HN 0.199 nan 8.300 nan 0.000 0.478 228 K N 0.131 120.574 120.400 0.073 0.000 2.127 228 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 228 K C 1.640 178.265 176.600 0.041 0.000 1.047 228 K CA 2.104 58.392 56.287 0.002 0.000 0.927 228 K CB -0.200 32.223 32.500 -0.127 0.000 0.716 228 K HN 0.172 nan 8.250 nan 0.000 0.450 229 D N 0.293 120.733 120.400 0.068 0.000 2.091 229 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 229 D C 1.860 178.197 176.300 0.061 0.000 0.980 229 D CA 1.219 55.269 54.000 0.084 0.000 0.831 229 D CB -0.211 40.678 40.800 0.148 0.000 0.987 229 D HN 0.252 nan 8.370 nan 0.000 0.460 230 I N 0.528 121.136 120.570 0.064 0.000 2.236 230 I HA -0.273 3.897 4.170 -0.000 0.000 0.249 230 I C 2.312 178.467 176.117 0.064 0.000 1.102 230 I CA 0.587 61.924 61.300 0.062 0.000 1.365 230 I CB -0.216 37.828 38.000 0.074 0.000 1.051 230 I HN 0.022 nan 8.210 nan 0.000 0.420 231 L N 1.158 122.423 121.223 0.070 0.000 1.973 231 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 231 L C 2.490 179.378 176.870 0.031 0.000 1.073 231 L CA 2.333 57.203 54.840 0.050 0.000 0.746 231 L CB -1.261 40.822 42.059 0.040 0.000 0.891 231 L HN 0.174 nan 8.230 nan 0.000 0.433 232 G N 0.212 109.022 108.800 0.016 0.000 2.485 232 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.221 232 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.221 232 G C 1.563 176.475 174.900 0.020 0.000 1.115 232 G CA 0.913 46.007 45.100 -0.010 0.000 0.751 232 G HN 0.394 nan 8.290 nan 0.000 0.567 233 L N 1.881 123.123 121.223 0.032 0.000 1.943 233 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 233 L C 3.104 179.990 176.870 0.027 0.000 1.074 233 L CA 3.074 57.941 54.840 0.044 0.000 0.759 233 L CB -1.588 40.493 42.059 0.037 0.000 0.888 233 L HN 0.450 nan 8.230 nan 0.000 0.433 234 T N -1.626 112.942 114.554 0.024 0.000 2.759 234 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 234 T C 2.129 176.837 174.700 0.014 0.000 1.042 234 T CA 1.603 63.712 62.100 0.016 0.000 1.140 234 T CB -0.718 68.166 68.868 0.026 0.000 0.864 234 T HN 0.367 nan 8.240 nan 0.000 0.455 235 L N -0.044 121.194 121.223 0.024 0.000 1.925 235 L HA 0.061 4.401 4.340 -0.000 0.000 0.215 235 L C 2.376 179.266 176.870 0.033 0.000 1.082 235 L CA 1.055 55.915 54.840 0.034 0.000 0.764 235 L CB -0.568 41.514 42.059 0.038 0.000 0.887 235 L HN 0.226 nan 8.230 nan 0.000 0.432 236 M N 0.493 120.133 119.600 0.067 0.000 3.201 236 M HA 0.008 4.488 4.480 -0.000 0.000 0.194 236 M C 0.740 176.858 176.300 -0.303 0.000 1.313 236 M CA 0.677 56.030 55.300 0.088 0.000 1.332 236 M CB -0.461 32.427 32.600 0.480 0.000 1.542 236 M HN 0.278 nan 8.290 nan 0.000 0.428 237 L N -1.077 120.017 121.223 -0.214 0.000 2.758 237 L HA 0.157 4.497 4.340 -0.000 0.000 0.234 237 L C 1.937 178.774 176.870 -0.056 0.000 1.049 237 L CA 1.091 55.771 54.840 -0.266 0.000 0.908 237 L CB -0.064 41.929 42.059 -0.109 0.000 1.362 237 L HN 0.149 nan 8.230 nan 0.000 0.499 238 T N 1.299 115.843 114.554 -0.017 0.000 2.720 238 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 238 T C -0.949 173.779 174.700 0.046 0.000 1.037 238 T CA 2.116 64.234 62.100 0.030 0.000 1.144 238 T CB -0.854 68.038 68.868 0.040 0.000 0.864 238 T HN 0.270 nan 8.240 nan 0.000 0.444 239 P HA -0.037 nan 4.420 nan 0.000 0.210 239 P C 1.368 178.706 177.300 0.064 0.000 1.191 239 P CA 0.629 63.767 63.100 0.065 0.000 0.917 239 P CB -0.236 31.512 31.700 0.081 0.000 0.778 240 F N 0.530 120.391 119.950 -0.149 0.000 2.063 240 F HA -0.286 4.240 4.527 -0.000 0.000 0.297 240 F C 1.916 177.670 175.800 -0.076 0.000 1.099 240 F CA 1.744 59.657 58.000 -0.144 0.000 1.220 240 F CB -1.192 37.548 39.000 -0.432 0.000 0.972 240 F HN -0.238 nan 8.300 nan 0.000 0.487 241 L N -0.325 120.831 121.223 -0.112 0.000 2.017 241 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 241 L C 2.461 179.229 176.870 -0.171 0.000 1.073 241 L CA 1.998 56.703 54.840 -0.225 0.000 0.745 241 L CB -1.307 40.729 42.059 -0.038 0.000 0.894 241 L HN 0.250 nan 8.230 nan 0.000 0.432 242 T N 0.461 115.006 114.554 -0.016 0.000 2.620 242 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 242 T C 1.952 176.719 174.700 0.111 0.000 1.044 242 T CA 1.360 63.549 62.100 0.149 0.000 1.161 242 T CB -0.219 68.773 68.868 0.208 0.000 0.862 242 T HN 0.071 nan 8.240 nan 0.000 0.438 243 L N 0.989 122.224 121.223 0.020 0.000 1.971 243 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 243 L C 3.025 179.867 176.870 -0.046 0.000 1.072 243 L CA 2.288 57.133 54.840 0.008 0.000 0.758 243 L CB -1.796 40.251 42.059 -0.019 0.000 0.889 243 L HN 0.314 nan 8.230 nan 0.000 0.433 244 A N -1.213 121.495 122.820 -0.186 0.000 2.131 244 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 244 A C 2.182 179.699 177.584 -0.111 0.000 1.158 244 A CA 1.289 53.218 52.037 -0.179 0.000 0.665 244 A CB -0.326 18.453 19.000 -0.368 0.000 0.795 244 A HN 0.493 nan 8.150 nan 0.000 0.460 245 L N -3.609 117.486 121.223 -0.214 0.000 2.749 245 L HA 0.246 4.586 4.340 -0.000 0.000 0.242 245 L C 1.492 178.091 176.870 -0.453 0.000 1.103 245 L CA 0.150 54.783 54.840 -0.345 0.000 0.906 245 L CB 0.156 41.866 42.059 -0.582 0.000 1.228 245 L HN 0.331 nan 8.230 nan 0.000 0.517 246 F N -0.707 119.248 119.950 0.008 0.000 2.557 246 F HA 0.205 4.732 4.527 -0.000 0.000 0.278 246 F C 1.135 176.935 175.800 -0.001 0.000 1.051 246 F CA 0.026 58.026 58.000 0.001 0.000 1.357 246 F CB 0.402 39.399 39.000 -0.004 0.000 1.104 246 F HN -0.260 nan 8.300 nan 0.000 0.654 247 S N 0.366 116.175 115.700 0.181 0.000 2.359 247 S HA 0.262 4.732 4.470 -0.000 0.000 0.148 247 S C -2.135 172.513 174.600 0.079 0.000 1.610 247 S CA -0.733 57.530 58.200 0.105 0.000 1.274 247 S CB 0.864 64.116 63.200 0.086 0.000 1.380 247 S HN -0.150 nan 8.310 nan 0.000 0.380 248 P HA -0.135 nan 4.420 nan 0.000 0.214 248 P C 0.606 177.977 177.300 0.118 0.000 1.169 248 P CA 1.483 64.637 63.100 0.089 0.000 0.908 248 P CB -0.007 31.765 31.700 0.119 0.000 0.791 249 N N -0.746 118.028 118.700 0.124 0.000 2.515 249 N HA -0.041 4.699 4.740 -0.000 0.000 0.191 249 N C 1.474 177.042 175.510 0.098 0.000 1.182 249 N CA -0.104 53.032 53.050 0.143 0.000 0.879 249 N CB -0.714 37.843 38.487 0.116 0.000 0.984 249 N HN 0.009 nan 8.380 nan 0.000 0.453 250 L N 0.217 121.483 121.223 0.072 0.000 2.010 250 L HA -0.191 4.149 4.340 -0.000 0.000 0.219 250 L C 1.230 178.125 176.870 0.043 0.000 1.077 250 L CA 2.007 56.873 54.840 0.043 0.000 0.773 250 L CB -0.662 41.417 42.059 0.032 0.000 0.892 250 L HN 0.211 nan 8.230 nan 0.000 0.436 251 L N -0.562 120.703 121.223 0.070 0.000 2.375 251 L HA 0.179 4.519 4.340 -0.000 0.000 0.215 251 L C 1.473 178.445 176.870 0.171 0.000 1.108 251 L CA 0.693 55.583 54.840 0.082 0.000 0.830 251 L CB -0.969 41.161 42.059 0.119 0.000 0.959 251 L HN 0.280 nan 8.230 nan 0.000 0.457 252 G N 0.130 109.042 108.800 0.186 0.000 2.351 252 G HA2 0.113 4.073 3.960 -0.000 0.000 0.287 252 G HA3 0.113 4.073 3.960 -0.000 0.000 0.287 252 G C -0.459 174.576 174.900 0.226 0.000 1.159 252 G CA -0.374 44.864 45.100 0.231 0.000 0.929 252 G HN 0.030 nan 8.290 nan 0.000 0.435 253 D N 3.574 124.108 120.400 0.223 0.000 2.533 253 D HA -0.022 4.618 4.640 -0.000 0.000 0.236 253 D C -0.765 175.700 176.300 0.274 0.000 1.137 253 D CA -1.283 52.840 54.000 0.206 0.000 0.867 253 D CB 1.796 42.722 40.800 0.210 0.000 1.170 253 D HN 0.233 nan 8.370 nan 0.000 0.474 254 P HA -0.065 nan 4.420 nan 0.000 0.226 254 P C 1.034 178.499 177.300 0.274 0.000 1.161 254 P CA 0.418 63.619 63.100 0.169 0.000 0.804 254 P CB 0.433 32.117 31.700 -0.027 0.000 0.829 255 E N 1.375 121.693 120.200 0.197 0.000 2.233 255 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 255 E C 1.766 178.486 176.600 0.201 0.000 1.004 255 E CA 1.258 57.758 56.400 0.167 0.000 0.819 255 E CB -1.104 28.674 29.700 0.130 0.000 0.738 255 E HN 0.094 nan 8.360 nan 0.000 0.478 256 N N -1.147 117.715 118.700 0.270 0.000 2.461 256 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 256 N C 0.244 175.893 175.510 0.232 0.000 1.134 256 N CA 0.238 53.408 53.050 0.199 0.000 0.878 256 N CB -0.173 38.421 38.487 0.179 0.000 0.972 256 N HN 0.112 nan 8.380 nan 0.000 0.456 257 F N -0.437 119.600 119.950 0.144 0.000 2.811 257 F HA 0.222 4.749 4.527 -0.000 0.000 0.301 257 F C 0.671 176.544 175.800 0.121 0.000 1.151 257 F CA 0.431 58.552 58.000 0.202 0.000 1.412 257 F CB 0.108 39.204 39.000 0.161 0.000 1.113 257 F HN -0.175 nan 8.300 nan 0.000 0.579 258 T N 2.229 116.865 114.554 0.137 0.000 2.770 258 T HA 0.275 4.625 4.350 -0.000 0.000 0.297 258 T C -2.374 172.175 174.700 -0.251 0.000 0.997 258 T CA -1.734 60.331 62.100 -0.058 0.000 0.949 258 T CB 1.173 70.038 68.868 -0.006 0.000 0.941 258 T HN -0.282 nan 8.240 nan 0.000 0.457 259 P HA 0.005 nan 4.420 nan 0.000 0.267 259 P C -0.562 176.534 177.300 -0.339 0.000 1.175 259 P CA -0.028 62.627 63.100 -0.742 0.000 0.763 259 P CB 0.390 31.561 31.700 -0.882 0.000 0.795 260 A N 2.628 125.281 122.820 -0.278 0.000 2.531 260 A HA 0.170 4.490 4.320 -0.000 0.000 0.236 260 A C 0.457 177.826 177.584 -0.358 0.000 1.062 260 A CA 0.476 52.301 52.037 -0.353 0.000 0.760 260 A CB -0.555 18.067 19.000 -0.631 0.000 0.995 260 A HN 0.639 nan 8.150 nan 0.000 0.501 261 N N 1.602 120.100 118.700 -0.337 0.000 2.519 261 N HA 0.458 5.198 4.740 -0.000 0.000 0.286 261 N C -2.576 172.748 175.510 -0.310 0.000 1.079 261 N CA -1.856 51.048 53.050 -0.244 0.000 0.878 261 N CB 1.958 40.406 38.487 -0.064 0.000 1.375 261 N HN 0.094 nan 8.380 nan 0.000 0.514 262 P HA -0.014 nan 4.420 nan 0.000 0.228 262 P C 0.577 177.941 177.300 0.107 0.000 1.151 262 P CA 0.575 63.280 63.100 -0.659 0.000 0.770 262 P CB 0.339 31.739 31.700 -0.500 0.000 0.786 263 L N -2.519 118.780 121.223 0.126 0.000 2.463 263 L HA 0.093 4.433 4.340 -0.000 0.000 0.219 263 L C 0.599 177.543 176.870 0.124 0.000 1.088 263 L CA 0.693 55.621 54.840 0.147 0.000 0.849 263 L CB -0.146 41.935 42.059 0.037 0.000 1.012 263 L HN -0.272 nan 8.230 nan 0.000 0.468 264 V N -0.289 119.697 119.914 0.120 0.000 2.447 264 V HA 0.327 4.446 4.120 -0.000 0.000 0.292 264 V C -0.024 175.812 176.094 -0.430 0.000 1.021 264 V CA -0.802 61.421 62.300 -0.128 0.000 0.850 264 V CB 1.457 33.222 31.823 -0.096 0.000 1.005 264 V HN 0.284 nan 8.190 nan 0.000 0.426 265 T N 3.439 117.391 114.554 -1.003 0.000 2.817 265 T HA 0.490 4.840 4.350 -0.000 0.000 0.293 265 T C -2.418 171.898 174.700 -0.641 0.000 0.964 265 T CA -1.799 59.380 62.100 -1.535 0.000 1.085 265 T CB 1.181 69.075 68.868 -1.624 0.000 0.921 265 T HN 0.388 nan 8.240 nan 0.000 0.502 266 P HA 0.187 nan 4.420 nan 0.000 0.261 266 P C -2.449 174.753 177.300 -0.164 0.000 1.183 266 P CA -0.776 62.201 63.100 -0.205 0.000 0.761 266 P CB -0.315 31.329 31.700 -0.093 0.000 0.785 267 P HA 0.071 nan 4.420 nan 0.000 0.271 267 P C -0.822 176.440 177.300 -0.063 0.000 1.220 267 P CA 0.320 63.329 63.100 -0.151 0.000 0.768 267 P CB 0.093 31.642 31.700 -0.252 0.000 0.848 268 H N 0.870 119.915 119.070 -0.041 0.000 3.316 268 H HA -0.079 4.477 4.556 -0.000 0.000 0.365 268 H C -0.610 174.708 175.328 -0.018 0.000 1.354 268 H CA -0.542 55.498 56.048 -0.014 0.000 1.332 268 H CB -1.631 28.130 29.762 -0.002 0.000 1.481 268 H HN 0.400 nan 8.280 nan 0.000 0.463 269 I N 3.180 123.798 120.570 0.081 0.000 2.282 269 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 269 I C 0.506 176.614 176.117 -0.016 0.000 1.090 269 I CA -0.129 61.187 61.300 0.027 0.000 1.231 269 I CB 0.486 38.484 38.000 -0.004 0.000 1.434 269 I HN 0.233 nan 8.210 nan 0.000 0.487 270 K N 7.993 128.380 120.400 -0.022 0.000 2.281 270 K HA 0.537 4.857 4.320 -0.000 0.000 0.272 270 K C -2.574 173.933 176.600 -0.155 0.000 1.048 270 K CA -1.584 54.645 56.287 -0.097 0.000 0.898 270 K CB 0.816 33.297 32.500 -0.032 0.000 1.128 270 K HN 0.174 nan 8.250 nan 0.000 0.460 271 P HA -0.062 nan 4.420 nan 0.000 0.272 271 P C -0.507 176.666 177.300 -0.213 0.000 1.248 271 P CA -0.194 62.725 63.100 -0.301 0.000 0.799 271 P CB 0.513 31.858 31.700 -0.591 0.000 0.997 272 E N 0.666 120.720 120.200 -0.243 0.000 2.414 272 E HA -0.068 4.282 4.350 -0.000 0.000 0.263 272 E C 1.609 177.826 176.600 -0.638 0.000 1.000 272 E CA 0.047 56.091 56.400 -0.593 0.000 0.914 272 E CB 0.114 29.064 29.700 -1.250 0.000 0.948 272 E HN 0.599 nan 8.360 nan 0.000 0.444 273 W N 5.788 126.781 121.300 -0.512 0.000 2.302 273 W HA -0.321 4.339 4.660 -0.000 0.000 0.320 273 W C 1.252 177.611 176.519 -0.267 0.000 1.241 273 W CA 1.442 58.606 57.345 -0.302 0.000 1.264 273 W CB -1.268 28.085 29.460 -0.179 0.000 1.154 273 W HN 0.626 nan 8.180 nan 0.000 0.483 274 Y N -1.641 117.796 120.300 -1.437 0.000 2.749 274 Y HA 0.091 4.641 4.550 -0.000 0.000 0.321 274 Y C 1.065 176.600 175.900 -0.609 0.000 1.195 274 Y CA -0.168 57.085 58.100 -1.412 0.000 1.338 274 Y CB -1.870 35.167 38.460 -2.372 0.000 1.017 274 Y HN -0.134 nan 8.280 nan 0.000 0.517 275 F N -1.283 118.474 119.950 -0.321 0.000 2.819 275 F HA 0.231 4.758 4.527 -0.000 0.000 0.325 275 F C 1.753 177.402 175.800 -0.250 0.000 1.041 275 F CA -1.113 56.735 58.000 -0.255 0.000 1.184 275 F CB -0.513 38.265 39.000 -0.369 0.000 1.019 275 F HN 0.031 nan 8.300 nan 0.000 0.590 276 L N 0.397 121.674 121.223 0.091 0.000 2.010 276 L HA -0.328 4.011 4.340 -0.000 0.000 0.219 276 L C 2.631 179.574 176.870 0.123 0.000 1.077 276 L CA 2.342 57.266 54.840 0.140 0.000 0.773 276 L CB -1.306 40.846 42.059 0.155 0.000 0.892 276 L HN 0.242 nan 8.230 nan 0.000 0.436 277 F N 0.574 120.535 119.950 0.019 0.000 2.008 277 F HA -0.288 4.239 4.527 -0.000 0.000 0.297 277 F C 2.589 178.348 175.800 -0.068 0.000 1.156 277 F CA 1.078 59.038 58.000 -0.066 0.000 1.191 277 F CB -1.602 37.319 39.000 -0.132 0.000 0.955 277 F HN -0.035 nan 8.300 nan 0.000 0.497 278 A N -0.325 121.832 122.820 -1.104 0.000 1.958 278 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 278 A C 2.201 179.595 177.584 -0.316 0.000 1.178 278 A CA 1.899 53.530 52.037 -0.677 0.000 0.642 278 A CB -1.838 16.633 19.000 -0.882 0.000 0.816 278 A HN 0.768 nan 8.150 nan 0.000 0.453 279 Y N 0.801 120.862 120.300 -0.400 0.000 2.081 279 Y HA -0.200 4.350 4.550 -0.000 0.000 0.280 279 Y C 2.634 178.412 175.900 -0.204 0.000 1.163 279 Y CA 1.456 59.398 58.100 -0.264 0.000 1.135 279 Y CB -1.035 37.301 38.460 -0.207 0.000 0.970 279 Y HN 0.337 nan 8.280 nan 0.000 0.498 280 A N 0.960 123.586 122.820 -0.323 0.000 1.849 280 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 280 A C 2.405 179.785 177.584 -0.339 0.000 1.202 280 A CA 2.569 54.352 52.037 -0.423 0.000 0.629 280 A CB -1.445 17.409 19.000 -0.243 0.000 0.834 280 A HN 0.597 nan 8.150 nan 0.000 0.447 281 I N -0.429 119.998 120.570 -0.238 0.000 2.121 281 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 281 I C 2.501 178.493 176.117 -0.210 0.000 1.047 281 I CA 1.605 62.780 61.300 -0.208 0.000 1.308 281 I CB -0.532 37.372 38.000 -0.161 0.000 1.015 281 I HN 0.384 nan 8.210 nan 0.000 0.410 282 L N 1.810 122.906 121.223 -0.211 0.000 2.013 282 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 282 L C 1.635 178.383 176.870 -0.202 0.000 1.073 282 L CA 1.903 56.636 54.840 -0.178 0.000 0.753 282 L CB -0.846 41.123 42.059 -0.150 0.000 0.890 282 L HN 0.406 nan 8.230 nan 0.000 0.432 283 R N -0.416 119.900 120.500 -0.306 0.000 2.369 283 R HA 0.361 4.701 4.340 -0.000 0.000 0.310 283 R C 0.091 176.239 176.300 -0.254 0.000 1.141 283 R CA 0.558 56.492 56.100 -0.278 0.000 1.116 283 R CB 0.244 30.321 30.300 -0.372 0.000 1.135 283 R HN 0.267 nan 8.270 nan 0.000 0.529 284 S N 1.321 116.911 115.700 -0.183 0.000 4.540 284 S HA -0.043 4.427 4.470 -0.000 0.000 0.055 284 S C -0.306 174.217 174.600 -0.130 0.000 0.855 284 S CA -0.377 57.729 58.200 -0.157 0.000 1.001 284 S CB -0.769 62.323 63.200 -0.181 0.000 0.510 284 S HN 0.534 nan 8.310 nan 0.000 0.790 285 I N 1.997 122.494 120.570 -0.122 0.000 2.871 285 I HA 0.519 4.689 4.170 -0.000 0.000 0.284 285 I C -3.228 172.843 176.117 -0.077 0.000 1.390 285 I CA -2.107 59.135 61.300 -0.097 0.000 0.958 285 I CB 0.966 38.904 38.000 -0.104 0.000 1.618 285 I HN -0.184 nan 8.210 nan 0.000 0.595 286 P HA 0.182 nan 4.420 nan 0.000 0.257 286 P C -0.856 176.421 177.300 -0.038 0.000 1.269 286 P CA 0.600 63.669 63.100 -0.052 0.000 1.122 286 P CB -0.062 31.610 31.700 -0.046 0.000 1.285 287 N N 2.481 121.159 118.700 -0.037 0.000 5.094 287 N HA -0.035 4.705 4.740 -0.000 0.000 0.159 287 N C 0.419 175.913 175.510 -0.027 0.000 1.016 287 N CA -0.444 52.590 53.050 -0.026 0.000 1.158 287 N CB 0.820 39.294 38.487 -0.023 0.000 1.540 287 N HN -0.001 nan 8.380 nan 0.000 0.969 288 K N 2.164 122.553 120.400 -0.020 0.000 1.990 288 K HA -0.207 4.113 4.320 -0.000 0.000 0.225 288 K C 1.579 178.166 176.600 -0.022 0.000 1.053 288 K CA 1.862 58.136 56.287 -0.021 0.000 0.982 288 K CB -0.191 32.301 32.500 -0.013 0.000 0.734 288 K HN 0.422 nan 8.250 nan 0.000 0.448 289 L N 0.974 122.188 121.223 -0.015 0.000 1.997 289 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 289 L C 2.354 179.216 176.870 -0.012 0.000 1.074 289 L CA 2.598 57.430 54.840 -0.013 0.000 0.763 289 L CB -1.273 40.777 42.059 -0.014 0.000 0.890 289 L HN 0.518 nan 8.230 nan 0.000 0.434 290 G N -1.531 107.260 108.800 -0.016 0.000 2.491 290 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 290 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 290 G C 1.539 176.424 174.900 -0.026 0.000 1.180 290 G CA 0.883 45.973 45.100 -0.016 0.000 0.774 290 G HN 0.658 nan 8.290 nan 0.000 0.562 291 G N 0.464 109.239 108.800 -0.041 0.000 2.631 291 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 291 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 291 G C 1.822 176.694 174.900 -0.047 0.000 1.214 291 G CA 1.835 46.900 45.100 -0.059 0.000 0.785 291 G HN 0.373 nan 8.290 nan 0.000 0.596 292 V N 1.012 120.907 119.914 -0.032 0.000 2.233 292 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 292 V C 2.903 179.003 176.094 0.010 0.000 1.050 292 V CA 1.523 63.813 62.300 -0.016 0.000 1.010 292 V CB -0.599 31.225 31.823 0.000 0.000 0.637 292 V HN 0.256 nan 8.190 nan 0.000 0.444 293 L N -0.008 121.226 121.223 0.019 0.000 1.991 293 L HA -0.310 4.030 4.340 -0.000 0.000 0.221 293 L C 2.777 179.698 176.870 0.086 0.000 1.079 293 L CA 2.814 57.682 54.840 0.047 0.000 0.778 293 L CB -1.914 40.169 42.059 0.041 0.000 0.893 293 L HN 0.433 nan 8.230 nan 0.000 0.437 294 A N -0.126 122.733 122.820 0.065 0.000 1.870 294 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 294 A C 2.303 179.975 177.584 0.147 0.000 1.224 294 A CA 2.457 54.546 52.037 0.087 0.000 0.650 294 A CB -1.188 17.781 19.000 -0.052 0.000 0.836 294 A HN 0.404 nan 8.150 nan 0.000 0.454 295 L N -0.417 120.832 121.223 0.043 0.000 1.991 295 L HA -0.238 4.102 4.340 -0.000 0.000 0.221 295 L C 2.743 179.657 176.870 0.074 0.000 1.079 295 L CA 2.865 57.716 54.840 0.019 0.000 0.778 295 L CB -1.181 40.848 42.059 -0.050 0.000 0.893 295 L HN 0.528 nan 8.230 nan 0.000 0.437 296 A N -0.442 122.420 122.820 0.069 0.000 1.873 296 A HA -0.363 3.957 4.320 -0.000 0.000 0.219 296 A C 2.415 180.064 177.584 0.109 0.000 1.269 296 A CA 3.346 55.430 52.037 0.078 0.000 0.671 296 A CB -1.687 17.356 19.000 0.073 0.000 0.842 296 A HN 0.745 nan 8.150 nan 0.000 0.460 297 A N -0.409 122.506 122.820 0.158 0.000 2.067 297 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 297 A C 2.382 180.118 177.584 0.253 0.000 1.158 297 A CA 2.125 54.252 52.037 0.151 0.000 0.661 297 A CB -1.037 18.035 19.000 0.120 0.000 0.801 297 A HN 1.319 nan 8.150 nan 0.000 0.452 298 S N -0.624 115.312 115.700 0.394 0.000 2.387 298 S HA -0.154 4.316 4.470 -0.000 0.000 0.230 298 S C 1.550 176.419 174.600 0.448 0.000 1.035 298 S CA 1.924 60.443 58.200 0.532 0.000 1.014 298 S CB -0.554 62.807 63.200 0.267 0.000 0.836 298 S HN 0.315 nan 8.310 nan 0.000 0.466 299 V N 0.146 120.217 119.914 0.261 0.000 3.151 299 V HA 0.337 4.457 4.120 -0.000 0.000 0.241 299 V C 1.617 177.747 176.094 0.059 0.000 1.173 299 V CA 0.402 62.832 62.300 0.216 0.000 1.154 299 V CB -0.138 31.786 31.823 0.168 0.000 0.898 299 V HN 0.444 nan 8.190 nan 0.000 0.473 300 L N 0.617 121.853 121.223 0.022 0.000 2.762 300 L HA 0.153 4.493 4.340 -0.000 0.000 0.250 300 L C 1.430 178.292 176.870 -0.013 0.000 1.160 300 L CA 1.196 55.999 54.840 -0.062 0.000 0.951 300 L CB -0.448 41.617 42.059 0.010 0.000 1.148 300 L HN 0.320 nan 8.230 nan 0.000 0.424 301 I N -1.988 118.587 120.570 0.008 0.000 3.265 301 I HA -0.039 4.131 4.170 -0.000 0.000 0.282 301 I C 1.865 178.013 176.117 0.051 0.000 1.207 301 I CA 0.969 62.258 61.300 -0.018 0.000 1.449 301 I CB 0.030 37.961 38.000 -0.115 0.000 1.121 301 I HN 0.206 nan 8.210 nan 0.000 0.442 302 L N -0.300 120.971 121.223 0.079 0.000 2.137 302 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 302 L C 2.210 179.342 176.870 0.436 0.000 1.085 302 L CA 1.223 56.202 54.840 0.231 0.000 0.760 302 L CB -0.845 41.219 42.059 0.008 0.000 0.893 302 L HN 0.197 nan 8.230 nan 0.000 0.434 303 F N -0.499 119.533 119.950 0.136 0.000 2.269 303 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 303 F C 2.065 177.789 175.800 -0.127 0.000 1.082 303 F CA 1.048 59.090 58.000 0.071 0.000 1.360 303 F CB -0.472 38.508 39.000 -0.035 0.000 1.041 303 F HN 0.023 nan 8.300 nan 0.000 0.512 304 L N -0.970 120.276 121.223 0.038 0.000 2.375 304 L HA -0.025 4.315 4.340 -0.000 0.000 0.215 304 L C 2.216 178.989 176.870 -0.161 0.000 1.108 304 L CA 0.425 55.159 54.840 -0.176 0.000 0.830 304 L CB -0.691 41.313 42.059 -0.093 0.000 0.959 304 L HN -0.063 nan 8.230 nan 0.000 0.457 305 I N 0.769 121.266 120.570 -0.121 0.000 2.143 305 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 305 I C -0.167 175.649 176.117 -0.502 0.000 1.068 305 I CA 1.903 62.992 61.300 -0.351 0.000 1.326 305 I CB -2.383 35.301 38.000 -0.526 0.000 1.028 305 I HN 0.207 nan 8.210 nan 0.000 0.412 306 P HA -0.148 nan 4.420 nan 0.000 0.218 306 P C 1.676 179.168 177.300 0.321 0.000 1.148 306 P CA 1.320 64.391 63.100 -0.049 0.000 0.822 306 P CB -0.095 31.588 31.700 -0.029 0.000 0.784 307 F N -1.748 118.183 119.950 -0.031 0.000 2.664 307 F HA 0.142 4.669 4.527 -0.000 0.000 0.296 307 F C 1.451 177.256 175.800 0.008 0.000 1.125 307 F CA 0.110 58.114 58.000 0.006 0.000 1.444 307 F CB -1.024 37.978 39.000 0.004 0.000 1.114 307 F HN -0.123 nan 8.300 nan 0.000 0.576 308 L N 0.447 121.763 121.223 0.154 0.000 3.035 308 L HA 0.174 4.514 4.340 -0.000 0.000 0.232 308 L C -0.564 176.358 176.870 0.087 0.000 1.341 308 L CA -0.083 54.809 54.840 0.087 0.000 1.177 308 L CB -0.861 41.222 42.059 0.039 0.000 1.555 308 L HN 0.013 nan 8.230 nan 0.000 0.473 309 H N 0.415 119.516 119.070 0.051 0.000 2.589 309 H HA 0.359 4.915 4.556 -0.000 0.000 0.335 309 H C 0.241 175.598 175.328 0.048 0.000 1.019 309 H CA -0.448 55.649 56.048 0.081 0.000 1.213 309 H CB 1.234 31.136 29.762 0.234 0.000 1.472 309 H HN -0.085 nan 8.280 nan 0.000 0.508 310 K N 2.589 122.706 120.400 -0.472 0.000 2.511 310 K HA 0.078 4.398 4.320 -0.000 0.000 0.209 310 K C 0.412 176.779 176.600 -0.389 0.000 1.301 310 K CA -0.047 56.054 56.287 -0.310 0.000 0.967 310 K CB 0.611 33.032 32.500 -0.131 0.000 1.109 310 K HN 0.485 nan 8.250 nan 0.000 0.561 311 S N 2.284 117.634 115.700 -0.584 0.000 2.546 311 S HA -0.009 4.461 4.470 -0.000 0.000 0.290 311 S C 1.172 175.661 174.600 -0.184 0.000 1.290 311 S CA -0.019 57.995 58.200 -0.309 0.000 1.069 311 S CB 0.481 63.542 63.200 -0.231 0.000 0.846 311 S HN 0.003 nan 8.310 nan 0.000 0.495 312 K N 3.046 123.394 120.400 -0.086 0.000 2.360 312 K HA 0.000 4.320 4.320 -0.000 0.000 0.201 312 K C 0.627 177.202 176.600 -0.043 0.000 1.046 312 K CA 1.077 57.308 56.287 -0.093 0.000 0.945 312 K CB -0.124 32.275 32.500 -0.167 0.000 0.750 312 K HN 0.708 nan 8.250 nan 0.000 0.464 313 Q N -0.154 119.647 119.800 0.002 0.000 2.257 313 Q HA 0.236 4.576 4.340 -0.000 0.000 0.262 313 Q C 0.984 176.990 176.000 0.010 0.000 0.997 313 Q CA -0.525 55.285 55.803 0.013 0.000 0.873 313 Q CB 2.275 31.043 28.738 0.049 0.000 1.312 313 Q HN -0.054 nan 8.270 nan 0.000 0.450 314 R N 0.607 121.065 120.500 -0.070 0.000 2.072 314 R HA -0.044 4.296 4.340 -0.000 0.000 0.221 314 R C 0.975 177.118 176.300 -0.260 0.000 1.166 314 R CA 1.643 57.635 56.100 -0.180 0.000 0.917 314 R CB -0.481 29.667 30.300 -0.254 0.000 0.815 314 R HN 0.884 nan 8.270 nan 0.000 0.444 315 T N -0.974 113.389 114.554 -0.318 0.000 2.652 315 T HA 0.094 4.444 4.350 -0.000 0.000 0.319 315 T C 0.662 175.025 174.700 -0.561 0.000 1.029 315 T CA -0.177 61.635 62.100 -0.480 0.000 0.990 315 T CB 0.575 69.177 68.868 -0.443 0.000 1.098 315 T HN 0.170 nan 8.240 nan 0.000 0.520 316 M N 1.971 121.047 119.600 -0.874 0.000 2.693 316 M HA 0.237 4.717 4.480 -0.000 0.000 0.224 316 M C 0.236 176.211 176.300 -0.541 0.000 1.149 316 M CA -0.406 54.466 55.300 -0.714 0.000 0.622 316 M CB 0.288 32.261 32.600 -1.044 0.000 1.443 316 M HN 0.903 nan 8.290 nan 0.000 0.431 317 T N -1.330 112.929 114.554 -0.493 0.000 3.001 317 T HA 0.223 4.573 4.350 -0.000 0.000 0.251 317 T C 0.696 175.383 174.700 -0.021 0.000 1.040 317 T CA 0.379 62.259 62.100 -0.366 0.000 0.985 317 T CB 0.305 68.810 68.868 -0.606 0.000 1.011 317 T HN 0.257 nan 8.240 nan 0.000 0.509 318 F N 1.585 121.490 119.950 -0.074 0.000 2.735 318 F HA 0.451 4.978 4.527 -0.000 0.000 0.304 318 F C 0.818 176.607 175.800 -0.018 0.000 1.119 318 F CA -1.229 56.752 58.000 -0.032 0.000 1.280 318 F CB 0.254 39.236 39.000 -0.029 0.000 0.994 318 F HN -0.138 nan 8.300 nan 0.000 0.520 319 R N 1.192 121.773 120.500 0.134 0.000 2.886 319 R HA 0.231 4.571 4.340 -0.000 0.000 0.306 319 R C -1.910 174.474 176.300 0.141 0.000 1.300 319 R CA -1.236 54.926 56.100 0.103 0.000 1.441 319 R CB -0.034 30.287 30.300 0.034 0.000 1.328 319 R HN -0.004 nan 8.270 nan 0.000 0.629 320 P HA -0.233 nan 4.420 nan 0.000 0.218 320 P C 1.316 178.709 177.300 0.155 0.000 1.150 320 P CA 1.141 64.328 63.100 0.145 0.000 0.841 320 P CB 0.479 32.245 31.700 0.110 0.000 0.784 321 L N 0.316 121.624 121.223 0.141 0.000 1.961 321 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 321 L C 2.984 179.975 176.870 0.201 0.000 1.075 321 L CA 2.408 57.336 54.840 0.146 0.000 0.749 321 L CB -1.241 40.888 42.059 0.117 0.000 0.890 321 L HN 0.087 nan 8.230 nan 0.000 0.433 322 S N -0.893 114.940 115.700 0.222 0.000 2.400 322 S HA -0.318 4.152 4.470 -0.000 0.000 0.232 322 S C 1.807 176.628 174.600 0.368 0.000 1.025 322 S CA 1.501 59.892 58.200 0.318 0.000 0.993 322 S CB -0.571 62.773 63.200 0.241 0.000 0.808 322 S HN 0.409 nan 8.310 nan 0.000 0.478 323 Q N 1.553 121.559 119.800 0.344 0.000 2.062 323 Q HA -0.226 4.113 4.340 -0.000 0.000 0.209 323 Q C 2.318 178.523 176.000 0.341 0.000 0.996 323 Q CA 2.719 58.712 55.803 0.317 0.000 0.859 323 Q CB -0.700 28.224 28.738 0.309 0.000 0.920 323 Q HN 0.886 nan 8.270 nan 0.000 0.415 324 T N -1.151 113.601 114.554 0.331 0.000 2.904 324 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 324 T C 1.860 176.744 174.700 0.306 0.000 1.059 324 T CA 0.850 63.162 62.100 0.353 0.000 1.137 324 T CB -0.370 68.627 68.868 0.214 0.000 0.879 324 T HN 0.347 nan 8.240 nan 0.000 0.467 325 L N -0.370 121.023 121.223 0.284 0.000 2.042 325 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 325 L C 2.354 179.368 176.870 0.241 0.000 1.076 325 L CA 1.751 56.734 54.840 0.239 0.000 0.749 325 L CB -0.505 41.755 42.059 0.335 0.000 0.893 325 L HN 0.293 nan 8.230 nan 0.000 0.432 326 F N 0.099 120.146 119.950 0.162 0.000 2.025 326 F HA -0.313 4.214 4.527 -0.000 0.000 0.297 326 F C 1.860 177.533 175.800 -0.211 0.000 1.132 326 F CA 2.193 60.122 58.000 -0.120 0.000 1.191 326 F CB -0.801 37.589 39.000 -1.017 0.000 0.963 326 F HN 0.060 nan 8.300 nan 0.000 0.481 327 W N 0.121 121.447 121.300 0.043 0.000 2.421 327 W HA -0.124 4.536 4.660 -0.000 0.000 0.270 327 W C 2.128 178.581 176.519 -0.110 0.000 1.233 327 W CA 0.757 58.056 57.345 -0.077 0.000 1.226 327 W CB -0.863 28.651 29.460 0.090 0.000 1.121 327 W HN 0.157 nan 8.180 nan 0.000 0.579 328 L N 0.102 121.400 121.223 0.124 0.000 2.083 328 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 328 L C 2.204 179.045 176.870 -0.047 0.000 1.083 328 L CA 1.650 56.521 54.840 0.051 0.000 0.752 328 L CB -1.094 40.986 42.059 0.034 0.000 0.899 328 L HN 0.077 nan 8.230 nan 0.000 0.433 329 L N -1.422 119.700 121.223 -0.170 0.000 1.988 329 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 329 L C 2.539 179.276 176.870 -0.221 0.000 1.071 329 L CA 1.964 56.677 54.840 -0.212 0.000 0.744 329 L CB -0.887 40.987 42.059 -0.309 0.000 0.893 329 L HN 0.134 nan 8.230 nan 0.000 0.433 330 V N 0.027 119.679 119.914 -0.436 0.000 2.380 330 V HA -0.320 3.799 4.120 -0.000 0.000 0.251 330 V C 2.501 178.540 176.094 -0.091 0.000 1.063 330 V CA 2.170 64.273 62.300 -0.328 0.000 1.055 330 V CB -0.687 30.867 31.823 -0.448 0.000 0.657 330 V HN 0.617 nan 8.190 nan 0.000 0.455 331 A N 0.212 123.027 122.820 -0.009 0.000 1.898 331 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 331 A C 2.001 179.596 177.584 0.017 0.000 1.183 331 A CA 1.608 53.668 52.037 0.039 0.000 0.622 331 A CB -0.943 18.102 19.000 0.076 0.000 0.824 331 A HN 0.700 nan 8.150 nan 0.000 0.444 332 N N -0.603 118.101 118.700 0.007 0.000 2.430 332 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 332 N C 1.211 176.731 175.510 0.017 0.000 1.032 332 N CA 1.124 54.191 53.050 0.028 0.000 0.893 332 N CB -0.265 38.244 38.487 0.036 0.000 0.957 332 N HN 0.312 nan 8.380 nan 0.000 0.442 333 L N -0.427 120.780 121.223 -0.028 0.000 2.189 333 L HA 0.217 4.556 4.340 -0.000 0.000 0.199 333 L C 1.881 178.721 176.870 -0.050 0.000 1.074 333 L CA 0.656 55.442 54.840 -0.090 0.000 0.783 333 L CB -1.061 40.893 42.059 -0.175 0.000 0.955 333 L HN 0.226 nan 8.230 nan 0.000 0.460 334 L N -0.524 120.682 121.223 -0.029 0.000 2.189 334 L HA -0.199 4.141 4.340 -0.000 0.000 0.214 334 L C 2.130 179.047 176.870 0.077 0.000 1.097 334 L CA 1.687 56.534 54.840 0.012 0.000 0.764 334 L CB -0.486 41.585 42.059 0.019 0.000 0.900 334 L HN 0.242 nan 8.230 nan 0.000 0.436 335 I N -1.478 119.145 120.570 0.089 0.000 2.130 335 I HA -0.294 3.876 4.170 -0.000 0.000 0.232 335 I C 2.325 178.549 176.117 0.178 0.000 1.064 335 I CA 1.200 62.614 61.300 0.191 0.000 1.338 335 I CB -0.341 37.757 38.000 0.163 0.000 1.084 335 I HN 0.160 nan 8.210 nan 0.000 0.404 336 L N 0.429 121.696 121.223 0.074 0.000 2.113 336 L HA -0.361 3.979 4.340 -0.000 0.000 0.221 336 L C 2.568 179.451 176.870 0.022 0.000 1.084 336 L CA 1.898 56.744 54.840 0.009 0.000 0.787 336 L CB -1.124 40.928 42.059 -0.012 0.000 0.893 336 L HN 0.376 nan 8.230 nan 0.000 0.440 337 T N -1.485 113.121 114.554 0.086 0.000 2.595 337 T HA -0.277 4.073 4.350 -0.000 0.000 0.264 337 T C 1.226 175.984 174.700 0.097 0.000 1.058 337 T CA 1.841 64.009 62.100 0.113 0.000 1.166 337 T CB -0.488 68.452 68.868 0.120 0.000 0.863 337 T HN 0.601 nan 8.240 nan 0.000 0.415 338 W N 2.316 123.579 121.300 -0.061 0.000 2.301 338 W HA -0.168 4.492 4.660 -0.000 0.000 0.325 338 W C 1.597 177.990 176.519 -0.211 0.000 1.250 338 W CA 0.852 58.128 57.345 -0.115 0.000 1.261 338 W CB -0.768 28.628 29.460 -0.108 0.000 1.157 338 W HN 0.095 nan 8.180 nan 0.000 0.473 339 I N 1.758 121.962 120.570 -0.609 0.000 2.800 339 I HA -0.169 4.001 4.170 -0.000 0.000 0.266 339 I C 2.339 178.092 176.117 -0.608 0.000 1.249 339 I CA 1.735 62.450 61.300 -0.975 0.000 1.458 339 I CB -2.051 35.593 38.000 -0.595 0.000 1.093 339 I HN 0.344 nan 8.210 nan 0.000 0.466 340 G N 0.264 108.875 108.800 -0.315 0.000 2.459 340 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.213 340 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.213 340 G C 1.429 176.315 174.900 -0.023 0.000 1.155 340 G CA 0.657 45.695 45.100 -0.102 0.000 0.811 340 G HN 0.511 nan 8.290 nan 0.000 0.534 341 S N -0.008 115.622 115.700 -0.118 0.000 2.754 341 S HA 0.271 4.741 4.470 -0.000 0.000 0.223 341 S C 0.396 174.863 174.600 -0.223 0.000 0.951 341 S CA -0.073 58.074 58.200 -0.089 0.000 0.954 341 S CB 0.120 63.306 63.200 -0.023 0.000 0.780 341 S HN 0.168 nan 8.310 nan 0.000 0.509 342 Q N 2.511 122.056 119.800 -0.425 0.000 2.330 342 Q HA 0.481 4.821 4.340 -0.000 0.000 0.269 342 Q C -2.715 173.124 176.000 -0.269 0.000 1.022 342 Q CA -2.398 53.051 55.803 -0.591 0.000 0.796 342 Q CB 1.943 29.610 28.738 -1.786 0.000 1.271 342 Q HN 0.228 nan 8.270 nan 0.000 0.450 343 P HA -0.053 nan 4.420 nan 0.000 0.270 343 P C 0.072 177.465 177.300 0.156 0.000 1.221 343 P CA -0.116 63.023 63.100 0.065 0.000 0.788 343 P CB 0.488 32.227 31.700 0.064 0.000 0.904 344 V N -1.743 118.212 119.914 0.068 0.000 2.313 344 V HA 0.428 4.548 4.120 -0.000 0.000 0.252 344 V C -0.042 176.074 176.094 0.037 0.000 1.112 344 V CA -0.076 62.254 62.300 0.050 0.000 0.984 344 V CB -0.700 31.114 31.823 -0.015 0.000 1.157 344 V HN 0.364 nan 8.190 nan 0.000 0.493 345 E N 1.534 121.752 120.200 0.031 0.000 2.393 345 E HA 0.347 4.697 4.350 -0.000 0.000 0.273 345 E C 0.752 177.318 176.600 -0.056 0.000 0.918 345 E CA -0.678 55.693 56.400 -0.048 0.000 0.773 345 E CB 1.270 30.891 29.700 -0.131 0.000 1.275 345 E HN 0.600 nan 8.360 nan 0.000 0.451 346 H N 3.555 122.556 119.070 -0.115 0.000 2.330 346 H HA -0.126 4.430 4.556 -0.000 0.000 0.290 346 H C -1.047 174.213 175.328 -0.113 0.000 1.111 346 H CA 2.793 58.786 56.048 -0.091 0.000 1.226 346 H CB -0.562 29.155 29.762 -0.074 0.000 1.355 346 H HN 0.355 nan 8.280 nan 0.000 0.485 347 P HA -0.193 nan 4.420 nan 0.000 0.217 347 P C 0.977 178.195 177.300 -0.138 0.000 1.151 347 P CA 1.401 64.409 63.100 -0.153 0.000 0.849 347 P CB -0.218 31.237 31.700 -0.408 0.000 0.787 348 F N -1.039 118.842 119.950 -0.115 0.000 2.557 348 F HA 0.252 4.778 4.527 -0.000 0.000 0.203 348 F C 2.646 178.319 175.800 -0.213 0.000 1.189 348 F CA -1.187 56.678 58.000 -0.225 0.000 0.935 348 F CB -1.640 37.180 39.000 -0.301 0.000 1.191 348 F HN -0.315 nan 8.300 nan 0.000 0.665 349 I N 0.727 121.339 120.570 0.069 0.000 4.471 349 I HA -0.483 3.686 4.170 -0.000 0.000 0.081 349 I C 2.050 178.118 176.117 -0.082 0.000 0.621 349 I CA 2.066 63.339 61.300 -0.046 0.000 0.819 349 I CB -1.209 36.766 38.000 -0.042 0.000 0.735 349 I HN 0.278 nan 8.210 nan 0.000 0.186 350 I N 0.574 121.083 120.570 -0.102 0.000 2.099 350 I HA -0.257 3.913 4.170 -0.000 0.000 0.239 350 I C 2.669 178.741 176.117 -0.075 0.000 1.066 350 I CA 2.146 63.382 61.300 -0.106 0.000 1.324 350 I CB -1.419 36.482 38.000 -0.164 0.000 1.037 350 I HN 0.410 nan 8.210 nan 0.000 0.401 351 I N 1.526 122.065 120.570 -0.052 0.000 2.113 351 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 351 I C 2.766 178.865 176.117 -0.030 0.000 1.057 351 I CA 1.877 63.182 61.300 0.007 0.000 1.314 351 I CB -1.233 36.820 38.000 0.087 0.000 1.022 351 I HN 0.351 nan 8.210 nan 0.000 0.408 352 G N 1.252 110.000 108.800 -0.086 0.000 2.877 352 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.211 352 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.211 352 G C 1.356 176.194 174.900 -0.104 0.000 1.367 352 G CA 1.186 46.209 45.100 -0.127 0.000 0.807 352 G HN 0.624 nan 8.290 nan 0.000 0.666 353 Q N -0.649 119.084 119.800 -0.112 0.000 2.366 353 Q HA -0.222 4.118 4.340 -0.000 0.000 0.214 353 Q C 2.399 178.351 176.000 -0.081 0.000 0.994 353 Q CA 1.706 57.444 55.803 -0.107 0.000 0.909 353 Q CB -0.451 28.227 28.738 -0.099 0.000 0.918 353 Q HN 0.408 nan 8.270 nan 0.000 0.436 354 M N 1.146 120.712 119.600 -0.056 0.000 2.101 354 M HA -0.062 4.418 4.480 -0.000 0.000 0.259 354 M C 2.487 178.776 176.300 -0.017 0.000 1.083 354 M CA 1.747 57.028 55.300 -0.031 0.000 1.114 354 M CB -1.382 31.210 32.600 -0.013 0.000 1.281 354 M HN 0.410 nan 8.290 nan 0.000 0.422 355 A N -0.572 122.248 122.820 -0.001 0.000 1.958 355 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 355 A C 2.183 179.783 177.584 0.028 0.000 1.178 355 A CA 2.144 54.196 52.037 0.025 0.000 0.642 355 A CB -1.038 17.983 19.000 0.034 0.000 0.816 355 A HN 0.530 nan 8.150 nan 0.000 0.453 356 S N -1.635 114.044 115.700 -0.034 0.000 3.009 356 S HA 0.256 4.726 4.470 -0.000 0.000 0.243 356 S C 0.824 175.348 174.600 -0.128 0.000 1.012 356 S CA 0.712 58.861 58.200 -0.085 0.000 1.113 356 S CB -0.464 62.647 63.200 -0.150 0.000 0.827 356 S HN 0.464 nan 8.310 nan 0.000 0.495 357 L N -0.011 121.189 121.223 -0.037 0.000 2.627 357 L HA 0.260 4.600 4.340 -0.000 0.000 0.253 357 L C 2.100 178.993 176.870 0.039 0.000 1.042 357 L CA 1.216 56.030 54.840 -0.043 0.000 1.110 357 L CB -0.578 41.456 42.059 -0.042 0.000 2.151 357 L HN 0.312 nan 8.230 nan 0.000 0.539 358 S N -0.690 115.038 115.700 0.046 0.000 2.382 358 S HA -0.248 4.222 4.470 -0.000 0.000 0.228 358 S C 1.991 176.632 174.600 0.069 0.000 1.027 358 S CA 1.408 59.631 58.200 0.038 0.000 0.991 358 S CB -1.058 62.161 63.200 0.030 0.000 0.823 358 S HN 0.453 nan 8.310 nan 0.000 0.469 359 Y N 2.407 122.719 120.300 0.020 0.000 1.956 359 Y HA -0.238 4.312 4.550 -0.000 0.000 0.258 359 Y C 1.930 177.947 175.900 0.194 0.000 1.152 359 Y CA 1.483 59.635 58.100 0.086 0.000 1.093 359 Y CB -1.220 37.323 38.460 0.138 0.000 0.945 359 Y HN 0.206 nan 8.280 nan 0.000 0.488 360 F N 0.855 120.656 119.950 -0.249 0.000 2.015 360 F HA -0.308 4.219 4.527 -0.000 0.000 0.297 360 F C 2.924 178.576 175.800 -0.246 0.000 1.141 360 F CA 2.431 60.247 58.000 -0.306 0.000 1.192 360 F CB -1.722 37.226 39.000 -0.087 0.000 0.957 360 F HN 0.304 nan 8.300 nan 0.000 0.491 361 T N -0.499 114.099 114.554 0.074 0.000 2.592 361 T HA -0.311 4.039 4.350 -0.000 0.000 0.267 361 T C 2.162 176.785 174.700 -0.129 0.000 1.060 361 T CA 2.120 64.208 62.100 -0.019 0.000 1.167 361 T CB -1.285 67.582 68.868 -0.001 0.000 0.863 361 T HN 0.321 nan 8.240 nan 0.000 0.431 362 I N 1.060 121.515 120.570 -0.192 0.000 2.229 362 I HA -0.203 3.967 4.170 -0.000 0.000 0.250 362 I C 2.594 178.367 176.117 -0.573 0.000 1.096 362 I CA 1.544 62.607 61.300 -0.395 0.000 1.358 362 I CB -0.447 37.301 38.000 -0.420 0.000 1.047 362 I HN 0.292 nan 8.210 nan 0.000 0.422 363 L N -0.829 120.148 121.223 -0.411 0.000 2.051 363 L HA -0.139 4.201 4.340 -0.000 0.000 0.202 363 L C 2.403 179.194 176.870 -0.131 0.000 1.097 363 L CA 0.630 55.305 54.840 -0.275 0.000 0.762 363 L CB -0.679 41.180 42.059 -0.333 0.000 0.913 363 L HN 0.085 nan 8.230 nan 0.000 0.447 364 L N -0.485 120.639 121.223 -0.165 0.000 2.089 364 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 364 L C 2.101 178.952 176.870 -0.032 0.000 1.079 364 L CA 1.959 56.741 54.840 -0.096 0.000 0.758 364 L CB -0.516 41.477 42.059 -0.110 0.000 0.891 364 L HN 0.343 nan 8.230 nan 0.000 0.433 365 I N -3.100 117.448 120.570 -0.036 0.000 3.534 365 I HA 0.022 4.192 4.170 -0.000 0.000 0.251 365 I C 1.928 178.053 176.117 0.013 0.000 1.136 365 I CA 0.598 61.896 61.300 -0.003 0.000 1.475 365 I CB -0.306 37.693 38.000 -0.002 0.000 1.526 365 I HN -0.135 nan 8.210 nan 0.000 0.454 366 L N 0.853 122.058 121.223 -0.029 0.000 1.965 366 L HA -0.288 4.052 4.340 -0.000 0.000 0.226 366 L C 2.654 179.595 176.870 0.118 0.000 1.083 366 L CA 2.284 57.121 54.840 -0.006 0.000 0.790 366 L CB -1.909 40.087 42.059 -0.106 0.000 0.898 366 L HN 0.209 nan 8.230 nan 0.000 0.439 367 F N 0.752 120.713 119.950 0.019 0.000 2.039 367 F HA -0.212 4.315 4.527 -0.000 0.000 0.296 367 F C 0.181 175.994 175.800 0.022 0.000 1.119 367 F CA 2.019 60.041 58.000 0.037 0.000 1.211 367 F CB -2.704 36.318 39.000 0.035 0.000 0.956 367 F HN 0.224 nan 8.300 nan 0.000 0.496 368 P HA -0.114 nan 4.420 nan 0.000 0.219 368 P C 1.371 178.713 177.300 0.069 0.000 1.146 368 P CA 1.962 65.118 63.100 0.094 0.000 0.808 368 P CB -0.270 31.473 31.700 0.073 0.000 0.779 369 T N 0.939 115.543 114.554 0.084 0.000 2.706 369 T HA -0.005 4.345 4.350 -0.000 0.000 0.255 369 T C 1.931 176.674 174.700 0.072 0.000 1.048 369 T CA 0.687 62.825 62.100 0.062 0.000 1.153 369 T CB -0.612 68.288 68.868 0.053 0.000 0.865 369 T HN -0.047 nan 8.240 nan 0.000 0.414 370 I N 1.991 122.625 120.570 0.106 0.000 2.502 370 I HA -0.140 4.030 4.170 -0.000 0.000 0.258 370 I C 2.544 178.714 176.117 0.090 0.000 1.172 370 I CA 1.083 62.450 61.300 0.112 0.000 1.430 370 I CB -1.797 36.306 38.000 0.171 0.000 1.086 370 I HN 0.310 nan 8.210 nan 0.000 0.440 371 G N 1.410 110.255 108.800 0.074 0.000 2.556 371 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 371 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 371 G C 1.687 176.587 174.900 -0.000 0.000 1.258 371 G CA 1.769 46.875 45.100 0.011 0.000 0.811 371 G HN 0.430 nan 8.290 nan 0.000 0.557 372 T N 0.243 114.797 114.554 -0.000 0.000 2.699 372 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 372 T C 2.395 177.111 174.700 0.026 0.000 1.036 372 T CA 1.393 63.497 62.100 0.006 0.000 1.147 372 T CB -0.473 68.400 68.868 0.009 0.000 0.862 372 T HN 0.150 nan 8.240 nan 0.000 0.446 373 L N 1.182 122.424 121.223 0.033 0.000 1.978 373 L HA -0.216 4.123 4.340 -0.000 0.000 0.218 373 L C 2.889 179.783 176.870 0.040 0.000 1.075 373 L CA 2.157 57.019 54.840 0.037 0.000 0.767 373 L CB -0.469 41.615 42.059 0.043 0.000 0.890 373 L HN 0.351 nan 8.230 nan 0.000 0.434 374 E N -0.306 119.922 120.200 0.046 0.000 2.209 374 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 374 E C 1.788 178.423 176.600 0.057 0.000 0.993 374 E CA 1.200 57.629 56.400 0.049 0.000 0.819 374 E CB -0.276 29.458 29.700 0.056 0.000 0.745 374 E HN 0.638 nan 8.360 nan 0.000 0.477 375 N N 1.240 119.981 118.700 0.068 0.000 2.142 375 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 375 N C 1.488 177.062 175.510 0.107 0.000 1.023 375 N CA 0.926 54.052 53.050 0.126 0.000 0.852 375 N CB -0.089 38.467 38.487 0.113 0.000 0.998 375 N HN 0.197 nan 8.380 nan 0.000 0.424 376 K N 0.611 121.048 120.400 0.062 0.000 2.283 376 K HA 0.102 4.422 4.320 -0.000 0.000 0.202 376 K C 1.241 177.841 176.600 0.001 0.000 1.048 376 K CA 0.556 56.863 56.287 0.035 0.000 0.948 376 K CB -0.057 32.460 32.500 0.029 0.000 0.742 376 K HN 0.188 nan 8.250 nan 0.000 0.458 377 M N 0.925 120.527 119.600 0.004 0.000 2.686 377 M HA 0.058 4.538 4.480 -0.000 0.000 0.216 377 M C 0.547 176.817 176.300 -0.051 0.000 1.221 377 M CA 0.741 56.032 55.300 -0.015 0.000 0.992 377 M CB 0.142 32.745 32.600 0.003 0.000 1.739 377 M HN 0.105 nan 8.290 nan 0.000 0.461 378 L N -0.760 120.407 121.223 -0.092 0.000 3.888 378 L HA 0.192 4.532 4.340 -0.000 0.000 0.369 378 L C 0.119 176.767 176.870 -0.370 0.000 1.200 378 L CA -0.198 54.509 54.840 -0.222 0.000 1.268 378 L CB 0.459 42.391 42.059 -0.212 0.000 1.573 378 L HN 0.328 nan 8.230 nan 0.000 0.632 379 N N -0.721 117.866 118.700 -0.189 0.000 2.882 379 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 379 N C -0.690 174.796 175.510 -0.039 0.000 1.079 379 N CA 0.934 53.902 53.050 -0.137 0.000 0.800 379 N CB -1.098 37.282 38.487 -0.177 0.000 1.124 379 N HN 0.250 nan 8.380 nan 0.000 0.557 380 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 380 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758