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 3bg2_1_A DATA FIRST_RESID 2 DATA SEQUENCE MNWEHLLSLK RQGDTAKRLR IEQDDTRLGF EVDYDRIIFS APFRSLQDKT DATA SEQUENCE QVIPXXXTDF VHTRLTHSLE VSVVGRSLGR MVGKKLLEKY PHLEQVYGYK DATA SEQUENCE FNDFGAIVAA AALAHDIGNP PFGHSGEKAI GEFFKNGYGK RYKDSLTAKE DATA SEQUENCE YQDLIKFEGN ANGFKVLSQS KPGAQGGLRL SYATLGAFMK YPKESLXXXX DATA SEQUENCE XXXXXXXKYG FFQSERALFE DVAQELGLLK RXXXXDVSWS RHPLAYLVEA DATA SEQUENCE ADDICYTIID FEDGINLGLI PEXXXXXXXX XXXXXXXXXX XYNALQETSD DATA SEQUENCE RVSYLRALAI GTLINESVDT FMKYEEEILA GTFDQSLIDK SNYQAQITDI DATA SEQUENCE INLSIERIYN SREVIEKEIA GYEILSTLLE ARCRALDNND THYNQLIQQL DATA SEQUENCE LAXXXXXXKS LYENLIQICA EVSTMTDGKA LRNYKKIKGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.185 176.300 -0.192 0.000 1.140 2 M CA 0.000 55.201 55.300 -0.166 0.000 0.988 2 M CB 0.000 32.435 32.600 -0.275 0.000 1.302 3 N N -0.201 118.386 118.700 -0.188 0.000 2.399 3 N HA 0.304 5.035 4.740 -0.014 0.000 0.284 3 N C -0.660 174.725 175.510 -0.209 0.000 1.025 3 N CA -0.259 52.712 53.050 -0.131 0.000 0.885 3 N CB 1.596 40.118 38.487 0.058 0.000 1.339 3 N HN 0.771 nan 8.380 nan 0.000 0.487 4 W N 2.297 123.484 121.300 -0.189 0.000 2.342 4 W HA -0.127 4.524 4.660 -0.014 0.000 0.297 4 W C 1.737 178.076 176.519 -0.299 0.000 1.213 4 W CA 0.742 57.950 57.345 -0.228 0.000 1.251 4 W CB 0.298 29.596 29.460 -0.270 0.000 1.136 4 W HN 0.688 nan 8.180 nan 0.000 0.526 5 E N -1.179 118.936 120.200 -0.141 0.000 2.118 5 E HA -0.242 4.100 4.350 -0.014 0.000 0.195 5 E C 1.810 178.225 176.600 -0.307 0.000 0.992 5 E CA 1.609 57.776 56.400 -0.389 0.000 0.804 5 E CB -0.470 28.782 29.700 -0.746 0.000 0.741 5 E HN 0.379 nan 8.360 nan 0.000 0.458 6 H N -0.381 118.643 119.070 -0.077 0.000 2.448 6 H HA 0.118 4.666 4.556 -0.014 0.000 0.292 6 H C 2.090 177.395 175.328 -0.038 0.000 1.035 6 H CA 0.678 56.700 56.048 -0.043 0.000 1.349 6 H CB 0.006 29.732 29.762 -0.060 0.000 1.425 6 H HN 0.148 nan 8.280 nan 0.000 0.539 7 L N 0.674 121.886 121.223 -0.018 0.000 2.265 7 L HA -0.095 4.237 4.340 -0.014 0.000 0.215 7 L C 1.296 178.259 176.870 0.154 0.000 1.117 7 L CA 0.660 55.447 54.840 -0.089 0.000 0.782 7 L CB -0.106 41.645 42.059 -0.513 0.000 0.914 7 L HN 0.116 nan 8.230 nan 0.000 0.441 8 L N -0.626 120.640 121.223 0.071 0.000 2.851 8 L HA 0.128 4.459 4.340 -0.014 0.000 0.237 8 L C 0.994 178.035 176.870 0.286 0.000 1.257 8 L CA -0.375 54.481 54.840 0.027 0.000 1.061 8 L CB 0.004 41.791 42.059 -0.453 0.000 1.372 8 L HN 0.037 nan 8.230 nan 0.000 0.493 9 S N 0.321 116.185 115.700 0.273 0.000 2.552 9 S HA 0.122 4.584 4.470 -0.014 0.000 0.289 9 S C 0.910 175.706 174.600 0.327 0.000 1.304 9 S CA -0.246 58.116 58.200 0.270 0.000 1.063 9 S CB 0.604 63.929 63.200 0.209 0.000 0.848 9 S HN 0.396 nan 8.310 nan 0.000 0.499 10 L N 3.735 125.061 121.223 0.172 0.000 2.628 10 L HA 0.288 4.620 4.340 -0.014 0.000 0.229 10 L C 1.131 177.958 176.870 -0.071 0.000 1.137 10 L CA -0.094 54.745 54.840 0.000 0.000 0.909 10 L CB -0.148 41.809 42.059 -0.171 0.000 1.137 10 L HN 0.628 nan 8.230 nan 0.000 0.470 11 K N 1.736 122.064 120.400 -0.121 0.000 2.489 11 K HA 0.116 4.427 4.320 -0.014 0.000 0.278 11 K C -0.272 176.068 176.600 -0.434 0.000 1.000 11 K CA 0.145 56.218 56.287 -0.358 0.000 1.012 11 K CB 0.535 32.658 32.500 -0.629 0.000 0.903 11 K HN 0.130 nan 8.250 nan 0.000 0.485 12 R N 3.117 123.421 120.500 -0.326 0.000 2.637 12 R HA 0.102 4.434 4.340 -0.014 0.000 0.291 12 R C -0.653 175.558 176.300 -0.149 0.000 0.963 12 R CA -0.912 55.101 56.100 -0.146 0.000 0.901 12 R CB 1.550 31.810 30.300 -0.066 0.000 1.160 12 R HN 0.679 nan 8.270 nan 0.000 0.457 13 Q N 0.593 120.440 119.800 0.079 0.000 2.304 13 Q HA -0.062 4.269 4.340 -0.014 0.000 0.315 13 Q C 0.689 176.697 176.000 0.013 0.000 1.075 13 Q CA 1.874 57.747 55.803 0.117 0.000 0.988 13 Q CB 0.269 29.091 28.738 0.141 0.000 1.146 13 Q HN 0.917 nan 8.270 nan 0.000 0.383 14 G N 3.398 112.200 108.800 0.004 0.000 2.241 14 G HA2 -0.230 3.722 3.960 -0.014 0.000 0.244 14 G HA3 -0.230 3.722 3.960 -0.014 0.000 0.244 14 G C -0.367 174.509 174.900 -0.040 0.000 0.998 14 G CA 0.020 45.112 45.100 -0.013 0.000 0.621 14 G HN 0.728 nan 8.290 nan 0.000 0.519 15 D N 0.967 121.320 120.400 -0.078 0.000 2.571 15 D HA 0.352 4.983 4.640 -0.014 0.000 0.231 15 D C 1.842 178.103 176.300 -0.065 0.000 1.133 15 D CA 1.289 55.237 54.000 -0.087 0.000 0.862 15 D CB 1.096 41.814 40.800 -0.137 0.000 1.179 15 D HN 0.499 nan 8.370 nan 0.000 0.474 16 T N -1.209 113.316 114.554 -0.048 0.000 3.001 16 T HA 0.470 4.812 4.350 -0.014 0.000 0.251 16 T C 0.459 175.139 174.700 -0.033 0.000 1.040 16 T CA -0.176 61.904 62.100 -0.034 0.000 0.985 16 T CB 0.505 69.359 68.868 -0.023 0.000 1.011 16 T HN 0.389 nan 8.240 nan 0.000 0.509 17 A N 0.891 123.686 122.820 -0.041 0.000 2.454 17 A HA 0.690 5.002 4.320 -0.014 0.000 0.302 17 A C -0.465 177.093 177.584 -0.044 0.000 1.079 17 A CA -1.018 50.998 52.037 -0.034 0.000 0.731 17 A CB 1.539 20.522 19.000 -0.028 0.000 1.299 17 A HN 0.275 nan 8.150 nan 0.000 0.413 18 K N 1.157 121.541 120.400 -0.027 0.000 2.382 18 K HA 0.235 4.546 4.320 -0.014 0.000 0.275 18 K C -0.452 176.132 176.600 -0.027 0.000 1.009 18 K CA -0.019 56.255 56.287 -0.022 0.000 0.970 18 K CB 0.374 32.882 32.500 0.013 0.000 0.934 18 K HN 0.701 nan 8.250 nan 0.000 0.479 19 R N 4.363 124.840 120.500 -0.037 0.000 2.294 19 R HA 0.333 4.665 4.340 -0.014 0.000 0.319 19 R C -0.585 175.700 176.300 -0.025 0.000 0.984 19 R CA -0.656 55.415 56.100 -0.048 0.000 0.861 19 R CB 0.852 31.103 30.300 -0.081 0.000 1.104 19 R HN 0.470 nan 8.270 nan 0.000 0.451 20 L N 3.186 124.390 121.223 -0.032 0.000 2.295 20 L HA 0.347 4.679 4.340 -0.014 0.000 0.285 20 L C 1.560 178.382 176.870 -0.080 0.000 1.035 20 L CA -0.715 54.112 54.840 -0.022 0.000 0.806 20 L CB 1.469 43.523 42.059 -0.009 0.000 1.214 20 L HN 0.547 nan 8.230 nan 0.000 0.426 21 R N 2.826 123.247 120.500 -0.131 0.000 2.096 21 R HA -0.209 4.123 4.340 -0.014 0.000 0.240 21 R C 1.717 177.895 176.300 -0.203 0.000 1.139 21 R CA 1.939 57.886 56.100 -0.256 0.000 0.952 21 R CB -0.561 29.315 30.300 -0.708 0.000 0.854 21 R HN 0.685 nan 8.270 nan 0.000 0.436 22 I N 1.034 121.505 120.570 -0.165 0.000 2.700 22 I HA -0.167 3.994 4.170 -0.014 0.000 0.261 22 I C 1.059 177.125 176.117 -0.084 0.000 1.219 22 I CA 1.532 62.764 61.300 -0.112 0.000 1.463 22 I CB -0.094 37.856 38.000 -0.083 0.000 1.092 22 I HN 0.241 nan 8.210 nan 0.000 0.452 23 E N -0.049 120.102 120.200 -0.082 0.000 2.400 23 E HA 0.025 4.366 4.350 -0.014 0.000 0.195 23 E C 0.663 177.217 176.600 -0.076 0.000 1.012 23 E CA 0.001 56.361 56.400 -0.068 0.000 0.875 23 E CB -0.203 29.462 29.700 -0.058 0.000 0.859 23 E HN 0.538 nan 8.360 nan 0.000 0.498 24 Q N 1.576 121.317 119.800 -0.098 0.000 2.333 24 Q HA -0.045 4.286 4.340 -0.014 0.000 0.299 24 Q C 0.153 176.102 176.000 -0.084 0.000 1.067 24 Q CA 0.618 56.357 55.803 -0.107 0.000 0.943 24 Q CB 0.418 29.070 28.738 -0.143 0.000 1.233 24 Q HN 0.072 nan 8.270 nan 0.000 0.401 25 D N 1.976 122.329 120.400 -0.078 0.000 2.316 25 D HA 0.000 4.632 4.640 -0.014 0.000 0.245 25 D C 0.202 176.466 176.300 -0.060 0.000 1.171 25 D CA -0.318 53.646 54.000 -0.061 0.000 0.856 25 D CB 0.722 41.490 40.800 -0.053 0.000 1.090 25 D HN 0.289 nan 8.370 nan 0.000 0.476 26 D N 1.917 122.287 120.400 -0.051 0.000 2.172 26 D HA -0.188 4.443 4.640 -0.014 0.000 0.196 26 D C 1.754 178.030 176.300 -0.040 0.000 0.999 26 D CA 1.653 55.625 54.000 -0.045 0.000 0.856 26 D CB -0.005 40.774 40.800 -0.036 0.000 0.934 26 D HN 0.606 nan 8.370 nan 0.000 0.453 27 T N -2.100 112.433 114.554 -0.035 0.000 3.113 27 T HA 0.028 4.370 4.350 -0.014 0.000 0.256 27 T C 1.086 175.768 174.700 -0.030 0.000 1.131 27 T CA 0.151 62.235 62.100 -0.028 0.000 1.074 27 T CB 0.291 69.145 68.868 -0.023 0.000 0.944 27 T HN -0.121 nan 8.240 nan 0.000 0.516 28 R N 0.882 121.356 120.500 -0.044 0.000 2.711 28 R HA 0.381 4.712 4.340 -0.014 0.000 0.350 28 R C -0.799 175.454 176.300 -0.078 0.000 1.146 28 R CA -0.756 55.313 56.100 -0.051 0.000 1.190 28 R CB -0.349 29.919 30.300 -0.054 0.000 1.312 28 R HN 0.311 nan 8.270 nan 0.000 0.635 29 L N 0.930 122.106 121.223 -0.077 0.000 2.513 29 L HA 0.180 4.511 4.340 -0.014 0.000 0.272 29 L C 1.598 178.363 176.870 -0.175 0.000 1.187 29 L CA 0.783 55.546 54.840 -0.128 0.000 0.895 29 L CB 0.778 42.794 42.059 -0.070 0.000 1.147 29 L HN 0.504 nan 8.230 nan 0.000 0.483 30 G N 4.799 113.397 108.800 -0.336 0.000 2.599 30 G HA2 -0.351 3.601 3.960 -0.014 0.000 0.219 30 G HA3 -0.351 3.601 3.960 -0.014 0.000 0.219 30 G C 1.123 175.888 174.900 -0.224 0.000 1.193 30 G CA 1.441 46.326 45.100 -0.359 0.000 0.778 30 G HN 0.720 nan 8.290 nan 0.000 0.589 31 F N 1.287 121.245 119.950 0.014 0.000 2.216 31 F HA 0.048 4.567 4.527 -0.014 0.000 0.300 31 F C 2.729 178.552 175.800 0.038 0.000 1.085 31 F CA 1.080 59.093 58.000 0.023 0.000 1.326 31 F CB -0.431 38.568 39.000 -0.002 0.000 1.027 31 F HN 0.126 nan 8.300 nan 0.000 0.497 32 E N 0.232 120.529 120.200 0.162 0.000 2.158 32 E HA -0.067 4.274 4.350 -0.014 0.000 0.191 32 E C 2.597 179.270 176.600 0.121 0.000 0.982 32 E CA 0.778 57.246 56.400 0.114 0.000 0.823 32 E CB -0.545 29.182 29.700 0.045 0.000 0.766 32 E HN 0.270 nan 8.360 nan 0.000 0.468 33 V N 2.326 122.280 119.914 0.067 0.000 2.407 33 V HA -0.222 3.890 4.120 -0.014 0.000 0.248 33 V C 1.741 177.884 176.094 0.082 0.000 1.055 33 V CA 1.780 64.113 62.300 0.054 0.000 1.049 33 V CB -0.415 31.406 31.823 -0.003 0.000 0.662 33 V HN 0.114 nan 8.190 nan 0.000 0.455 34 D N -0.986 119.475 120.400 0.103 0.000 2.117 34 D HA -0.208 4.423 4.640 -0.014 0.000 0.197 34 D C 1.913 178.269 176.300 0.092 0.000 0.987 34 D CA 1.515 55.575 54.000 0.099 0.000 0.829 34 D CB -0.283 40.601 40.800 0.141 0.000 0.961 34 D HN 0.559 nan 8.370 nan 0.000 0.460 35 Y N 1.909 122.222 120.300 0.022 0.000 2.097 35 Y HA -0.222 4.320 4.550 -0.014 0.000 0.282 35 Y C 1.760 177.636 175.900 -0.041 0.000 1.152 35 Y CA 1.804 59.891 58.100 -0.021 0.000 1.136 35 Y CB -0.080 38.374 38.460 -0.010 0.000 0.975 35 Y HN -0.151 nan 8.280 nan 0.000 0.498 36 D N -0.435 120.072 120.400 0.178 0.000 2.178 36 D HA -0.138 4.493 4.640 -0.014 0.000 0.201 36 D C 2.205 178.588 176.300 0.138 0.000 0.980 36 D CA 1.229 55.329 54.000 0.167 0.000 0.842 36 D CB -0.249 40.678 40.800 0.213 0.000 0.948 36 D HN 0.383 nan 8.370 nan 0.000 0.472 37 R N -0.104 120.436 120.500 0.066 0.000 2.115 37 R HA 0.063 4.395 4.340 -0.014 0.000 0.226 37 R C 2.392 178.696 176.300 0.007 0.000 1.100 37 R CA 0.476 56.610 56.100 0.057 0.000 0.980 37 R CB -0.069 30.248 30.300 0.027 0.000 0.875 37 R HN 0.240 nan 8.270 nan 0.000 0.445 38 I N 0.591 121.092 120.570 -0.115 0.000 2.163 38 I HA -0.273 3.888 4.170 -0.014 0.000 0.240 38 I C 2.137 178.043 176.117 -0.352 0.000 1.081 38 I CA 0.955 62.123 61.300 -0.220 0.000 1.353 38 I CB -0.261 37.522 38.000 -0.361 0.000 1.054 38 I HN 0.088 nan 8.210 nan 0.000 0.407 39 I N 0.632 120.873 120.570 -0.549 0.000 2.145 39 I HA -0.318 3.843 4.170 -0.014 0.000 0.244 39 I C 2.338 178.307 176.117 -0.245 0.000 1.075 39 I CA 2.227 63.158 61.300 -0.614 0.000 1.332 39 I CB -1.059 36.621 38.000 -0.533 0.000 1.033 39 I HN 0.164 nan 8.210 nan 0.000 0.410 40 F N 1.329 121.251 119.950 -0.047 0.000 2.811 40 F HA 0.019 4.537 4.527 -0.014 0.000 0.301 40 F C 1.797 177.624 175.800 0.045 0.000 1.151 40 F CA -0.165 57.849 58.000 0.022 0.000 1.412 40 F CB -0.398 38.605 39.000 0.005 0.000 1.113 40 F HN 0.000 nan 8.300 nan 0.000 0.579 41 S N 0.135 115.948 115.700 0.189 0.000 2.585 41 S HA 0.416 4.877 4.470 -0.014 0.000 0.273 41 S C 1.432 176.123 174.600 0.151 0.000 1.339 41 S CA -0.285 58.005 58.200 0.149 0.000 1.028 41 S CB 1.595 64.861 63.200 0.111 0.000 0.906 41 S HN 0.199 nan 8.310 nan 0.000 0.528 42 A N 3.185 126.069 122.820 0.106 0.000 1.877 42 A HA 0.053 4.365 4.320 -0.014 0.000 0.216 42 A C 0.144 177.771 177.584 0.071 0.000 1.186 42 A CA 1.310 53.395 52.037 0.080 0.000 0.620 42 A CB -1.931 17.102 19.000 0.054 0.000 0.822 42 A HN 0.828 nan 8.150 nan 0.000 0.443 43 P HA -0.145 nan 4.420 nan 0.000 0.217 43 P C 1.523 178.867 177.300 0.075 0.000 1.150 43 P CA 0.972 64.113 63.100 0.068 0.000 0.832 43 P CB -0.196 31.550 31.700 0.075 0.000 0.787 44 F N 1.599 121.552 119.950 0.004 0.000 2.113 44 F HA -0.035 4.484 4.527 -0.014 0.000 0.297 44 F C 2.579 178.372 175.800 -0.012 0.000 1.103 44 F CA 1.280 59.276 58.000 -0.007 0.000 1.248 44 F CB -0.564 38.414 39.000 -0.037 0.000 0.999 44 F HN -0.325 nan 8.300 nan 0.000 0.475 45 R N 0.170 120.701 120.500 0.052 0.000 2.117 45 R HA -0.207 4.125 4.340 -0.014 0.000 0.243 45 R C 2.498 178.729 176.300 -0.115 0.000 1.143 45 R CA 1.796 57.879 56.100 -0.029 0.000 0.968 45 R CB -0.787 29.544 30.300 0.052 0.000 0.863 45 R HN 0.482 nan 8.270 nan 0.000 0.444 46 S N 0.743 116.392 115.700 -0.085 0.000 2.442 46 S HA -0.087 4.375 4.470 -0.014 0.000 0.236 46 S C 1.909 176.430 174.600 -0.132 0.000 1.007 46 S CA 0.845 58.996 58.200 -0.082 0.000 0.965 46 S CB -0.356 62.818 63.200 -0.044 0.000 0.773 46 S HN 0.279 nan 8.310 nan 0.000 0.504 47 L N 1.073 122.157 121.223 -0.231 0.000 2.353 47 L HA -0.101 4.231 4.340 -0.014 0.000 0.220 47 L C 3.016 179.767 176.870 -0.200 0.000 1.133 47 L CA 1.406 56.095 54.840 -0.250 0.000 0.798 47 L CB -0.668 41.136 42.059 -0.425 0.000 0.922 47 L HN 0.509 nan 8.230 nan 0.000 0.445 48 Q N 0.447 120.133 119.800 -0.190 0.000 2.135 48 Q HA -0.207 4.125 4.340 -0.014 0.000 0.204 48 Q C 0.362 176.316 176.000 -0.077 0.000 0.981 48 Q CA 1.537 57.272 55.803 -0.114 0.000 0.856 48 Q CB 0.201 28.888 28.738 -0.085 0.000 0.902 48 Q HN 0.495 nan 8.270 nan 0.000 0.425 49 D N 0.603 120.956 120.400 -0.079 0.000 2.615 49 D HA 0.164 4.795 4.640 -0.014 0.000 0.236 49 D C -0.775 175.478 176.300 -0.079 0.000 1.233 49 D CA 0.196 54.158 54.000 -0.063 0.000 0.829 49 D CB 0.386 41.157 40.800 -0.048 0.000 1.024 49 D HN 0.140 nan 8.370 nan 0.000 0.490 50 K N 0.644 120.987 120.400 -0.094 0.000 2.463 50 K HA 0.303 4.614 4.320 -0.014 0.000 0.255 50 K C 0.028 176.563 176.600 -0.108 0.000 0.942 50 K CA -0.550 55.668 56.287 -0.115 0.000 0.814 50 K CB 2.147 34.575 32.500 -0.120 0.000 1.122 50 K HN -0.057 nan 8.250 nan 0.000 0.425 51 T N -0.493 113.987 114.554 -0.123 0.000 2.902 51 T HA 0.274 4.616 4.350 -0.014 0.000 0.280 51 T C 0.367 175.000 174.700 -0.112 0.000 0.992 51 T CA -0.833 61.206 62.100 -0.101 0.000 1.015 51 T CB 1.182 69.996 68.868 -0.089 0.000 1.044 51 T HN 0.414 nan 8.240 nan 0.000 0.520 52 Q N -0.057 119.697 119.800 -0.077 0.000 2.272 52 Q HA 0.365 4.696 4.340 -0.014 0.000 0.192 52 Q C 1.767 177.744 176.000 -0.038 0.000 1.059 52 Q CA -0.627 55.139 55.803 -0.062 0.000 1.084 52 Q CB 0.774 29.485 28.738 -0.045 0.000 1.139 52 Q HN 0.656 nan 8.270 nan 0.000 0.593 53 V N -2.191 117.733 119.914 0.017 0.000 3.041 53 V HA 0.068 4.179 4.120 -0.014 0.000 0.260 53 V C 0.959 177.077 176.094 0.039 0.000 1.105 53 V CA 0.661 63.003 62.300 0.069 0.000 1.125 53 V CB -0.489 31.427 31.823 0.154 0.000 0.730 53 V HN 0.464 nan 8.190 nan 0.000 0.479 54 I N 3.780 124.348 120.570 -0.002 0.000 2.618 54 I HA 0.180 4.341 4.170 -0.014 0.000 0.284 54 I C -1.166 174.923 176.117 -0.046 0.000 1.146 54 I CA -1.396 59.869 61.300 -0.059 0.000 1.425 54 I CB 0.529 38.483 38.000 -0.077 0.000 1.383 54 I HN 0.224 nan 8.210 nan 0.000 0.562 60 D N -0.052 120.358 120.400 0.017 0.000 2.232 60 D HA 0.166 4.797 4.640 -0.014 0.000 0.242 60 D C -0.342 176.002 176.300 0.074 0.000 1.330 60 D CA 0.244 54.272 54.000 0.047 0.000 0.954 60 D CB 0.201 41.023 40.800 0.036 0.000 1.202 60 D HN 0.334 nan 8.370 nan 0.000 0.530 61 F N 0.465 120.393 119.950 -0.037 0.000 2.394 61 F HA 0.373 4.892 4.527 -0.014 0.000 0.340 61 F C -0.646 175.126 175.800 -0.046 0.000 1.105 61 F CA -0.422 57.542 58.000 -0.061 0.000 1.124 61 F CB 0.837 39.779 39.000 -0.097 0.000 1.145 61 F HN -0.093 nan 8.300 nan 0.000 0.505 62 V N 5.421 124.680 119.914 -1.093 0.000 2.623 62 V HA 0.206 4.318 4.120 -0.014 0.000 0.304 62 V C -0.887 174.586 176.094 -1.034 0.000 1.054 62 V CA -0.934 60.897 62.300 -0.782 0.000 0.882 62 V CB 1.507 33.137 31.823 -0.321 0.000 1.002 62 V HN 0.706 nan 8.190 nan 0.000 0.424 63 H N 1.962 120.599 119.070 -0.722 0.000 2.928 63 H HA 0.378 4.925 4.556 -0.014 0.000 0.338 63 H C 0.909 176.144 175.328 -0.156 0.000 1.047 63 H CA 0.577 56.433 56.048 -0.319 0.000 1.435 63 H CB 0.598 30.379 29.762 0.032 0.000 1.428 63 H HN 0.831 nan 8.280 nan 0.000 0.590 64 T N -0.290 114.287 114.554 0.038 0.000 2.849 64 T HA 0.258 4.600 4.350 -0.014 0.000 0.276 64 T C 1.383 176.121 174.700 0.064 0.000 0.971 64 T CA -1.011 61.094 62.100 0.008 0.000 0.949 64 T CB 1.172 70.035 68.868 -0.008 0.000 1.093 64 T HN 0.588 nan 8.240 nan 0.000 0.545 65 R N -0.681 119.819 120.500 0.000 0.000 2.148 65 R HA 0.114 4.446 4.340 -0.014 0.000 0.227 65 R C 2.297 178.607 176.300 0.016 0.000 1.103 65 R CA 0.625 56.731 56.100 0.009 0.000 0.983 65 R CB -0.563 29.709 30.300 -0.047 0.000 0.874 65 R HN 0.576 nan 8.270 nan 0.000 0.451 66 L N 0.249 121.436 121.223 -0.059 0.000 2.027 66 L HA -0.152 4.179 4.340 -0.014 0.000 0.206 66 L C 1.783 178.691 176.870 0.063 0.000 1.074 66 L CA 1.591 56.343 54.840 -0.148 0.000 0.745 66 L CB -0.254 41.663 42.059 -0.237 0.000 0.898 66 L HN 0.132 nan 8.230 nan 0.000 0.433 67 T N -1.794 112.845 114.554 0.142 0.000 2.867 67 T HA -0.222 4.119 4.350 -0.014 0.000 0.268 67 T C 1.821 176.710 174.700 0.316 0.000 1.057 67 T CA 1.199 63.444 62.100 0.241 0.000 1.136 67 T CB -0.444 68.605 68.868 0.301 0.000 0.874 67 T HN 0.449 nan 8.240 nan 0.000 0.466 68 H N 1.088 120.281 119.070 0.205 0.000 2.357 68 H HA 0.030 4.578 4.556 -0.014 0.000 0.301 68 H C 2.323 177.671 175.328 0.034 0.000 1.082 68 H CA 1.476 57.552 56.048 0.046 0.000 1.342 68 H CB -0.038 29.670 29.762 -0.089 0.000 1.389 68 H HN 0.258 nan 8.280 nan 0.000 0.511 69 S N 0.591 116.437 115.700 0.243 0.000 2.402 69 S HA -0.101 4.361 4.470 -0.014 0.000 0.229 69 S C 2.201 176.945 174.600 0.240 0.000 1.021 69 S CA 0.728 59.083 58.200 0.258 0.000 0.974 69 S CB -0.207 63.188 63.200 0.325 0.000 0.800 69 S HN 0.239 nan 8.310 nan 0.000 0.484 70 L N 2.163 123.535 121.223 0.249 0.000 2.017 70 L HA -0.067 4.265 4.340 -0.014 0.000 0.208 70 L C 2.059 179.015 176.870 0.142 0.000 1.073 70 L CA 1.855 56.830 54.840 0.225 0.000 0.745 70 L CB -0.691 41.500 42.059 0.220 0.000 0.894 70 L HN 0.241 nan 8.230 nan 0.000 0.432 71 E N -1.126 119.127 120.200 0.089 0.000 2.106 71 E HA -0.182 4.160 4.350 -0.014 0.000 0.192 71 E C 2.168 178.759 176.600 -0.014 0.000 0.984 71 E CA 1.382 57.797 56.400 0.025 0.000 0.806 71 E CB -0.189 29.509 29.700 -0.003 0.000 0.750 71 E HN 0.389 nan 8.360 nan 0.000 0.458 72 V N 1.630 121.518 119.914 -0.043 0.000 2.407 72 V HA -0.281 3.831 4.120 -0.014 0.000 0.248 72 V C 2.588 178.711 176.094 0.048 0.000 1.055 72 V CA 2.057 64.348 62.300 -0.016 0.000 1.049 72 V CB -0.630 31.213 31.823 0.034 0.000 0.662 72 V HN 0.379 nan 8.190 nan 0.000 0.455 73 S N -0.443 115.318 115.700 0.102 0.000 2.402 73 S HA -0.137 4.324 4.470 -0.014 0.000 0.229 73 S C 1.923 176.583 174.600 0.100 0.000 1.021 73 S CA 1.570 59.856 58.200 0.144 0.000 0.974 73 S CB -0.380 62.978 63.200 0.263 0.000 0.800 73 S HN 0.316 nan 8.310 nan 0.000 0.484 74 V N 1.505 121.464 119.914 0.076 0.000 2.358 74 V HA -0.086 4.026 4.120 -0.014 0.000 0.246 74 V C 2.678 178.783 176.094 0.019 0.000 1.047 74 V CA 1.531 63.853 62.300 0.037 0.000 1.035 74 V CB -0.653 31.191 31.823 0.035 0.000 0.658 74 V HN 0.467 nan 8.190 nan 0.000 0.452 75 V N 0.853 120.777 119.914 0.017 0.000 2.427 75 V HA -0.148 3.964 4.120 -0.014 0.000 0.248 75 V C 2.600 178.700 176.094 0.009 0.000 1.051 75 V CA 2.074 64.379 62.300 0.008 0.000 1.048 75 V CB -1.237 30.586 31.823 -0.000 0.000 0.666 75 V HN 0.611 nan 8.190 nan 0.000 0.456 76 G N -0.369 108.441 108.800 0.016 0.000 2.418 76 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.217 76 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.217 76 G C 1.706 176.609 174.900 0.006 0.000 1.158 76 G CA 0.933 46.039 45.100 0.010 0.000 0.771 76 G HN 0.437 nan 8.290 nan 0.000 0.545 77 R N 0.186 120.690 120.500 0.007 0.000 2.096 77 R HA -0.060 4.272 4.340 -0.014 0.000 0.235 77 R C 2.698 179.003 176.300 0.007 0.000 1.127 77 R CA 1.713 57.809 56.100 -0.007 0.000 0.968 77 R CB -0.394 29.879 30.300 -0.045 0.000 0.861 77 R HN 0.368 nan 8.270 nan 0.000 0.440 78 S N 0.165 115.869 115.700 0.006 0.000 2.368 78 S HA -0.060 4.402 4.470 -0.014 0.000 0.224 78 S C 1.932 176.532 174.600 -0.001 0.000 1.029 78 S CA 0.948 59.154 58.200 0.010 0.000 0.988 78 S CB -0.144 63.060 63.200 0.006 0.000 0.838 78 S HN 0.352 nan 8.310 nan 0.000 0.462 79 L N 0.841 122.058 121.223 -0.011 0.000 2.012 79 L HA -0.031 4.301 4.340 -0.014 0.000 0.210 79 L C 2.823 179.655 176.870 -0.063 0.000 1.073 79 L CA 1.404 56.222 54.840 -0.036 0.000 0.748 79 L CB -0.974 41.066 42.059 -0.033 0.000 0.891 79 L HN 0.486 nan 8.230 nan 0.000 0.431 80 G N -0.731 108.049 108.800 -0.033 0.000 2.402 80 G HA2 -0.273 3.679 3.960 -0.014 0.000 0.216 80 G HA3 -0.273 3.679 3.960 -0.014 0.000 0.216 80 G C 1.707 176.629 174.900 0.037 0.000 1.162 80 G CA 0.668 45.762 45.100 -0.010 0.000 0.777 80 G HN 0.247 nan 8.290 nan 0.000 0.539 81 R N -0.343 120.200 120.500 0.073 0.000 2.083 81 R HA -0.017 4.315 4.340 -0.014 0.000 0.237 81 R C 2.610 178.960 176.300 0.084 0.000 1.137 81 R CA 1.658 57.864 56.100 0.176 0.000 0.951 81 R CB -0.283 30.131 30.300 0.190 0.000 0.851 81 R HN 0.376 nan 8.270 nan 0.000 0.434 82 M N -0.379 119.212 119.600 -0.015 0.000 2.099 82 M HA -0.147 4.324 4.480 -0.014 0.000 0.262 82 M C 2.272 178.488 176.300 -0.141 0.000 1.067 82 M CA 1.356 56.609 55.300 -0.080 0.000 1.124 82 M CB -0.040 32.522 32.600 -0.063 0.000 1.353 82 M HN 0.036 nan 8.290 nan 0.000 0.410 83 V N 0.308 120.114 119.914 -0.181 0.000 2.343 83 V HA -0.193 3.918 4.120 -0.014 0.000 0.247 83 V C 2.567 178.399 176.094 -0.438 0.000 1.051 83 V CA 2.163 64.296 62.300 -0.280 0.000 1.036 83 V CB -1.598 29.968 31.823 -0.428 0.000 0.654 83 V HN 0.652 nan 8.190 nan 0.000 0.451 84 G N -0.515 107.997 108.800 -0.480 0.000 2.469 84 G HA2 -0.315 3.636 3.960 -0.014 0.000 0.219 84 G HA3 -0.315 3.636 3.960 -0.014 0.000 0.219 84 G C 1.699 176.309 174.900 -0.483 0.000 1.150 84 G CA 1.014 45.594 45.100 -0.868 0.000 0.763 84 G HN 0.362 nan 8.290 nan 0.000 0.561 85 K N 0.803 121.077 120.400 -0.211 0.000 2.026 85 K HA -0.070 4.241 4.320 -0.014 0.000 0.208 85 K C 2.508 178.978 176.600 -0.216 0.000 1.048 85 K CA 1.374 57.544 56.287 -0.195 0.000 0.929 85 K CB -0.288 32.047 32.500 -0.274 0.000 0.713 85 K HN 0.277 nan 8.250 nan 0.000 0.439 86 K N 0.266 120.530 120.400 -0.228 0.000 2.148 86 K HA -0.108 4.203 4.320 -0.014 0.000 0.204 86 K C 2.110 178.569 176.600 -0.234 0.000 1.050 86 K CA 0.625 56.795 56.287 -0.195 0.000 0.942 86 K CB -0.067 32.346 32.500 -0.145 0.000 0.724 86 K HN -0.015 nan 8.250 nan 0.000 0.446 87 L N 1.031 122.045 121.223 -0.347 0.000 2.093 87 L HA -0.106 4.225 4.340 -0.014 0.000 0.208 87 L C 1.940 178.653 176.870 -0.263 0.000 1.085 87 L CA 1.500 56.115 54.840 -0.375 0.000 0.755 87 L CB -0.375 41.206 42.059 -0.797 0.000 0.904 87 L HN 0.142 nan 8.230 nan 0.000 0.435 88 L N -1.260 119.808 121.223 -0.259 0.000 2.291 88 L HA -0.144 4.188 4.340 -0.014 0.000 0.214 88 L C 2.209 179.034 176.870 -0.075 0.000 1.120 88 L CA 0.748 55.529 54.840 -0.098 0.000 0.799 88 L CB -0.381 41.676 42.059 -0.003 0.000 0.925 88 L HN 0.361 nan 8.230 nan 0.000 0.446 89 E N 0.146 120.274 120.200 -0.120 0.000 2.170 89 E HA -0.191 4.151 4.350 -0.014 0.000 0.191 89 E C 1.978 178.494 176.600 -0.139 0.000 0.981 89 E CA 0.582 56.918 56.400 -0.106 0.000 0.830 89 E CB 0.129 29.760 29.700 -0.115 0.000 0.775 89 E HN 0.346 nan 8.360 nan 0.000 0.470 90 K N 0.419 120.679 120.400 -0.233 0.000 2.116 90 K HA -0.057 4.254 4.320 -0.014 0.000 0.203 90 K C -0.005 176.318 176.600 -0.460 0.000 1.052 90 K CA 0.821 56.865 56.287 -0.405 0.000 0.952 90 K CB 0.282 32.413 32.500 -0.615 0.000 0.729 90 K HN 0.035 nan 8.250 nan 0.000 0.446 91 Y N 1.103 121.360 120.300 -0.072 0.000 2.638 91 Y HA 0.273 4.815 4.550 -0.014 0.000 0.367 91 Y C -2.004 173.791 175.900 -0.175 0.000 1.001 91 Y CA -2.662 55.389 58.100 -0.082 0.000 1.133 91 Y CB 1.244 39.599 38.460 -0.175 0.000 1.199 91 Y HN 0.135 nan 8.280 nan 0.000 0.642 92 P HA -0.257 nan 4.420 nan 0.000 0.220 92 P C 0.902 178.266 177.300 0.106 0.000 1.144 92 P CA 1.957 65.100 63.100 0.071 0.000 0.800 92 P CB 0.121 31.870 31.700 0.082 0.000 0.772 93 H N -1.046 118.144 119.070 0.200 0.000 2.457 93 H HA 0.006 4.553 4.556 -0.014 0.000 0.294 93 H C 2.108 177.636 175.328 0.333 0.000 1.064 93 H CA 0.530 56.710 56.048 0.220 0.000 1.330 93 H CB -1.517 28.382 29.762 0.228 0.000 1.395 93 H HN 0.047 nan 8.280 nan 0.000 0.541 94 L N 0.136 121.280 121.223 -0.131 0.000 2.079 94 L HA -0.182 4.150 4.340 -0.014 0.000 0.210 94 L C 2.747 179.847 176.870 0.383 0.000 1.081 94 L CA 2.086 57.056 54.840 0.216 0.000 0.752 94 L CB -0.326 41.758 42.059 0.042 0.000 0.896 94 L HN 0.544 nan 8.230 nan 0.000 0.433 95 E N -0.052 120.286 120.200 0.231 0.000 2.065 95 E HA -0.192 4.150 4.350 -0.014 0.000 0.191 95 E C 2.186 178.868 176.600 0.137 0.000 0.960 95 E CA 0.523 57.044 56.400 0.201 0.000 0.824 95 E CB -0.054 29.745 29.700 0.165 0.000 0.793 95 E HN 0.519 nan 8.360 nan 0.000 0.459 96 Q N 0.252 120.123 119.800 0.117 0.000 2.226 96 Q HA -0.112 4.219 4.340 -0.014 0.000 0.204 96 Q C 1.897 177.924 176.000 0.046 0.000 0.975 96 Q CA 1.671 57.520 55.803 0.077 0.000 0.866 96 Q CB 0.077 28.862 28.738 0.077 0.000 0.915 96 Q HN 0.225 nan 8.270 nan 0.000 0.440 97 V N -0.502 119.448 119.914 0.060 0.000 2.484 97 V HA -0.087 4.025 4.120 -0.014 0.000 0.236 97 V C 1.405 177.393 176.094 -0.177 0.000 1.062 97 V CA 0.917 63.162 62.300 -0.092 0.000 1.081 97 V CB -0.521 31.197 31.823 -0.174 0.000 0.751 97 V HN 0.247 nan 8.190 nan 0.000 0.484 98 Y N 1.192 121.539 120.300 0.079 0.000 2.546 98 Y HA 0.361 4.903 4.550 -0.014 0.000 0.287 98 Y C 1.966 177.746 175.900 -0.200 0.000 1.158 98 Y CA 0.712 58.802 58.100 -0.017 0.000 1.307 98 Y CB -0.292 38.245 38.460 0.127 0.000 1.036 98 Y HN 0.406 nan 8.280 nan 0.000 0.532 99 G N -1.014 107.798 108.800 0.020 0.000 2.143 99 G HA2 -0.332 3.620 3.960 -0.014 0.000 0.248 99 G HA3 -0.332 3.620 3.960 -0.014 0.000 0.248 99 G C -0.235 174.619 174.900 -0.078 0.000 0.991 99 G CA -0.277 44.793 45.100 -0.051 0.000 0.689 99 G HN 0.306 nan 8.290 nan 0.000 0.522 100 Y N 0.487 120.866 120.300 0.133 0.000 2.326 100 Y HA 0.579 5.121 4.550 -0.014 0.000 0.333 100 Y C 1.043 177.017 175.900 0.124 0.000 1.240 100 Y CA -0.026 58.136 58.100 0.104 0.000 1.365 100 Y CB 0.797 39.312 38.460 0.091 0.000 1.289 100 Y HN -0.040 nan 8.280 nan 0.000 0.548 101 K N 2.412 122.974 120.400 0.270 0.000 2.395 101 K HA 0.193 4.504 4.320 -0.014 0.000 0.247 101 K C 0.539 177.290 176.600 0.250 0.000 0.973 101 K CA -0.736 55.664 56.287 0.188 0.000 0.828 101 K CB 1.237 33.738 32.500 0.000 0.000 1.272 101 K HN 0.646 nan 8.250 nan 0.000 0.439 102 F N 0.355 120.446 119.950 0.236 0.000 2.202 102 F HA -0.148 4.370 4.527 -0.014 0.000 0.301 102 F C 1.158 177.112 175.800 0.257 0.000 1.082 102 F CA 1.198 59.346 58.000 0.247 0.000 1.313 102 F CB -0.369 38.663 39.000 0.053 0.000 1.024 102 F HN 0.403 nan 8.300 nan 0.000 0.495 103 N N 0.921 119.214 118.700 -0.679 0.000 2.512 103 N HA -0.134 4.598 4.740 -0.014 0.000 0.183 103 N C 1.018 176.459 175.510 -0.115 0.000 1.073 103 N CA 1.126 53.942 53.050 -0.391 0.000 0.911 103 N CB -0.446 37.718 38.487 -0.539 0.000 0.964 103 N HN 0.449 nan 8.380 nan 0.000 0.447 104 D N 0.014 120.373 120.400 -0.068 0.000 2.144 104 D HA -0.091 4.541 4.640 -0.014 0.000 0.200 104 D C 1.646 177.745 176.300 -0.334 0.000 0.978 104 D CA 0.761 54.694 54.000 -0.111 0.000 0.833 104 D CB -0.396 40.327 40.800 -0.130 0.000 0.961 104 D HN 0.277 nan 8.370 nan 0.000 0.470 105 F N 1.125 120.984 119.950 -0.151 0.000 2.186 105 F HA 0.041 4.560 4.527 -0.014 0.000 0.299 105 F C 2.647 178.372 175.800 -0.125 0.000 1.090 105 F CA 1.076 58.975 58.000 -0.168 0.000 1.307 105 F CB -0.770 38.141 39.000 -0.149 0.000 1.019 105 F HN 0.004 nan 8.300 nan 0.000 0.489 106 G N -0.287 108.574 108.800 0.101 0.000 2.402 106 G HA2 -0.166 3.785 3.960 -0.014 0.000 0.216 106 G HA3 -0.166 3.785 3.960 -0.014 0.000 0.216 106 G C 1.897 176.787 174.900 -0.016 0.000 1.162 106 G CA 0.785 45.906 45.100 0.036 0.000 0.777 106 G HN 0.431 nan 8.290 nan 0.000 0.539 107 A N 0.802 123.601 122.820 -0.035 0.000 1.902 107 A HA 0.019 4.331 4.320 -0.014 0.000 0.217 107 A C 2.400 179.995 177.584 0.019 0.000 1.181 107 A CA 1.347 53.380 52.037 -0.005 0.000 0.623 107 A CB -0.367 18.678 19.000 0.074 0.000 0.818 107 A HN 0.379 nan 8.150 nan 0.000 0.443 108 I N -0.479 120.028 120.570 -0.104 0.000 2.142 108 I HA -0.219 3.942 4.170 -0.014 0.000 0.240 108 I C 2.359 178.462 176.117 -0.023 0.000 1.078 108 I CA 1.337 62.565 61.300 -0.120 0.000 1.343 108 I CB -0.379 37.424 38.000 -0.328 0.000 1.046 108 I HN 0.159 nan 8.210 nan 0.000 0.405 109 V N 1.010 120.910 119.914 -0.023 0.000 2.343 109 V HA -0.279 3.833 4.120 -0.014 0.000 0.247 109 V C 2.699 178.813 176.094 0.033 0.000 1.051 109 V CA 1.893 64.189 62.300 -0.007 0.000 1.036 109 V CB -1.131 30.684 31.823 -0.014 0.000 0.654 109 V HN 0.493 nan 8.190 nan 0.000 0.451 110 A N 0.236 123.091 122.820 0.058 0.000 1.883 110 A HA -0.153 4.158 4.320 -0.014 0.000 0.217 110 A C 2.454 180.199 177.584 0.268 0.000 1.186 110 A CA 2.311 54.426 52.037 0.131 0.000 0.624 110 A CB -0.900 18.120 19.000 0.033 0.000 0.822 110 A HN 0.570 nan 8.150 nan 0.000 0.444 111 A N -0.241 122.750 122.820 0.285 0.000 1.877 111 A HA 0.149 4.460 4.320 -0.014 0.000 0.216 111 A C 2.540 180.231 177.584 0.178 0.000 1.186 111 A CA 2.291 54.487 52.037 0.265 0.000 0.620 111 A CB -1.115 18.025 19.000 0.234 0.000 0.822 111 A HN 1.109 nan 8.150 nan 0.000 0.443 112 A N -0.221 122.702 122.820 0.170 0.000 1.902 112 A HA 0.159 4.471 4.320 -0.014 0.000 0.217 112 A C 2.512 180.202 177.584 0.177 0.000 1.181 112 A CA 2.168 54.351 52.037 0.242 0.000 0.623 112 A CB -1.027 18.057 19.000 0.140 0.000 0.818 112 A HN 1.072 nan 8.150 nan 0.000 0.443 113 A N -0.568 122.277 122.820 0.042 0.000 1.902 113 A HA -0.023 4.289 4.320 -0.014 0.000 0.217 113 A C 2.123 179.800 177.584 0.156 0.000 1.181 113 A CA 1.661 53.696 52.037 -0.003 0.000 0.623 113 A CB -0.638 18.363 19.000 0.001 0.000 0.818 113 A HN 0.671 nan 8.150 nan 0.000 0.443 114 L N -0.303 121.019 121.223 0.165 0.000 2.042 114 L HA -0.109 4.222 4.340 -0.014 0.000 0.210 114 L C 2.405 179.426 176.870 0.251 0.000 1.076 114 L CA 2.315 57.243 54.840 0.146 0.000 0.749 114 L CB -0.418 41.571 42.059 -0.117 0.000 0.893 114 L HN 0.317 nan 8.230 nan 0.000 0.432 115 A N -2.898 120.090 122.820 0.279 0.000 2.251 115 A HA -0.047 4.264 4.320 -0.014 0.000 0.209 115 A C 1.766 179.704 177.584 0.590 0.000 1.187 115 A CA 0.363 52.636 52.037 0.393 0.000 0.823 115 A CB -0.883 18.296 19.000 0.298 0.000 0.846 115 A HN 0.582 nan 8.150 nan 0.000 0.486 116 H N 0.077 119.343 119.070 0.327 0.000 2.422 116 H HA -0.134 4.414 4.556 -0.014 0.000 0.298 116 H C 1.324 176.728 175.328 0.126 0.000 1.098 116 H CA 1.998 58.116 56.048 0.116 0.000 1.315 116 H CB 0.110 29.859 29.762 -0.021 0.000 1.382 116 H HN 0.563 nan 8.280 nan 0.000 0.523 117 D N -1.016 119.530 120.400 0.243 0.000 2.369 117 D HA 0.001 4.633 4.640 -0.014 0.000 0.211 117 D C 2.041 178.423 176.300 0.136 0.000 1.077 117 D CA -0.089 53.997 54.000 0.144 0.000 0.842 117 D CB -0.300 40.599 40.800 0.165 0.000 0.947 117 D HN 0.393 nan 8.370 nan 0.000 0.509 118 I N -0.414 120.279 120.570 0.206 0.000 2.335 118 I HA -0.134 4.028 4.170 -0.014 0.000 0.251 118 I C 1.745 177.939 176.117 0.129 0.000 1.129 118 I CA 1.493 62.896 61.300 0.172 0.000 1.402 118 I CB 0.237 38.372 38.000 0.226 0.000 1.069 118 I HN 0.204 nan 8.210 nan 0.000 0.424 119 G N -0.123 108.762 108.800 0.143 0.000 3.159 119 G HA2 0.031 3.982 3.960 -0.014 0.000 0.232 119 G HA3 0.031 3.982 3.960 -0.014 0.000 0.232 119 G C 0.367 175.344 174.900 0.127 0.000 1.116 119 G CA -0.340 44.841 45.100 0.135 0.000 0.767 119 G HN 0.196 nan 8.290 nan 0.000 0.547 120 N N 2.182 120.932 118.700 0.084 0.000 2.454 120 N HA 0.164 4.896 4.740 -0.014 0.000 0.254 120 N C -2.267 173.298 175.510 0.090 0.000 1.228 120 N CA -0.607 52.487 53.050 0.073 0.000 0.900 120 N CB 1.509 40.006 38.487 0.017 0.000 1.089 120 N HN 0.156 nan 8.380 nan 0.000 0.449 121 P HA 0.285 nan 4.420 nan 0.000 0.278 121 P C -2.594 174.698 177.300 -0.013 0.000 1.266 121 P CA -1.109 62.049 63.100 0.098 0.000 0.807 121 P CB 0.043 31.847 31.700 0.174 0.000 1.094 122 P HA 0.081 nan 4.420 nan 0.000 0.272 122 P C -0.225 176.879 177.300 -0.326 0.000 1.240 122 P CA 0.118 62.960 63.100 -0.429 0.000 0.791 122 P CB -0.047 31.188 31.700 -0.775 0.000 0.978 123 F N -2.312 117.620 119.950 -0.031 0.000 2.926 123 F HA -0.186 4.333 4.527 -0.013 0.000 0.288 123 F C 1.425 177.207 175.800 -0.030 0.000 0.756 123 F CA 1.123 59.108 58.000 -0.024 0.000 1.292 123 F CB -2.723 36.257 39.000 -0.034 0.000 1.482 123 F HN 0.784 nan 8.300 nan 0.000 0.400 124 G N 0.066 108.873 108.800 0.011 0.000 2.594 124 G HA2 -0.419 3.533 3.960 -0.014 0.000 0.297 124 G HA3 -0.419 3.533 3.960 -0.014 0.000 0.297 124 G C 0.727 175.612 174.900 -0.026 0.000 1.273 124 G CA 0.764 45.805 45.100 -0.097 0.000 0.974 124 G HN 0.638 nan 8.290 nan 0.000 0.552 125 H N 0.058 119.129 119.070 0.002 0.000 2.422 125 H HA -0.006 4.541 4.556 -0.014 0.000 0.298 125 H C 3.053 178.396 175.328 0.024 0.000 1.098 125 H CA 1.306 57.348 56.048 -0.010 0.000 1.315 125 H CB -0.023 29.705 29.762 -0.057 0.000 1.382 125 H HN 0.295 nan 8.280 nan 0.000 0.523 126 S N -0.140 115.659 115.700 0.165 0.000 2.383 126 S HA -0.131 4.330 4.470 -0.014 0.000 0.227 126 S C 2.478 177.027 174.600 -0.085 0.000 1.026 126 S CA 0.808 59.073 58.200 0.109 0.000 0.981 126 S CB -0.428 62.888 63.200 0.193 0.000 0.818 126 S HN 0.678 nan 8.310 nan 0.000 0.472 127 G N 1.428 110.261 108.800 0.056 0.000 2.421 127 G HA2 -0.210 3.741 3.960 -0.014 0.000 0.216 127 G HA3 -0.210 3.741 3.960 -0.014 0.000 0.216 127 G C 1.252 176.163 174.900 0.019 0.000 1.171 127 G CA 0.752 45.888 45.100 0.060 0.000 0.775 127 G HN 0.512 nan 8.290 nan 0.000 0.543 128 E N 0.343 120.612 120.200 0.114 0.000 2.077 128 E HA -0.110 4.231 4.350 -0.014 0.000 0.193 128 E C 2.560 179.235 176.600 0.125 0.000 0.989 128 E CA 1.069 57.592 56.400 0.205 0.000 0.800 128 E CB -0.072 29.746 29.700 0.196 0.000 0.746 128 E HN 0.382 nan 8.360 nan 0.000 0.452 129 K N 0.371 120.796 120.400 0.043 0.000 2.147 129 K HA -0.087 4.224 4.320 -0.014 0.000 0.205 129 K C 2.126 178.696 176.600 -0.049 0.000 1.049 129 K CA 0.988 57.301 56.287 0.044 0.000 0.936 129 K CB -0.067 32.501 32.500 0.113 0.000 0.722 129 K HN 0.052 nan 8.250 nan 0.000 0.446 130 A N 1.436 124.024 122.820 -0.386 0.000 1.898 130 A HA -0.123 4.189 4.320 -0.014 0.000 0.216 130 A C 2.107 179.637 177.584 -0.090 0.000 1.181 130 A CA 1.176 52.911 52.037 -0.503 0.000 0.620 130 A CB -0.505 17.968 19.000 -0.877 0.000 0.819 130 A HN 0.149 nan 8.150 nan 0.000 0.442 131 I N -0.375 120.161 120.570 -0.057 0.000 2.163 131 I HA -0.187 3.974 4.170 -0.014 0.000 0.240 131 I C 2.770 179.028 176.117 0.236 0.000 1.081 131 I CA 1.131 62.441 61.300 0.017 0.000 1.353 131 I CB -0.805 37.082 38.000 -0.188 0.000 1.054 131 I HN 0.391 nan 8.210 nan 0.000 0.407 132 G N 0.623 109.554 108.800 0.218 0.000 2.491 132 G HA2 -0.363 3.589 3.960 -0.014 0.000 0.218 132 G HA3 -0.363 3.589 3.960 -0.014 0.000 0.218 132 G C 1.500 176.541 174.900 0.235 0.000 1.180 132 G CA 1.291 46.539 45.100 0.246 0.000 0.774 132 G HN 0.388 nan 8.290 nan 0.000 0.562 133 E N -0.030 120.288 120.200 0.196 0.000 2.118 133 E HA -0.165 4.177 4.350 -0.014 0.000 0.195 133 E C 1.983 178.685 176.600 0.169 0.000 0.992 133 E CA 0.957 57.466 56.400 0.181 0.000 0.804 133 E CB -0.540 29.293 29.700 0.223 0.000 0.741 133 E HN 0.383 nan 8.360 nan 0.000 0.458 134 F N -0.305 119.667 119.950 0.036 0.000 2.126 134 F HA -0.153 4.368 4.527 -0.009 0.000 0.299 134 F C 1.489 177.194 175.800 -0.158 0.000 1.096 134 F CA 1.605 59.547 58.000 -0.097 0.000 1.255 134 F CB -0.290 38.565 39.000 -0.242 0.000 0.997 134 F HN 0.077 nan 8.300 nan 0.000 0.479 135 F N -0.313 119.686 119.950 0.082 0.000 2.664 135 F HA 0.091 4.611 4.527 -0.011 0.000 0.296 135 F C 2.100 177.912 175.800 0.020 0.000 1.125 135 F CA 0.535 58.546 58.000 0.019 0.000 1.444 135 F CB -0.339 38.711 39.000 0.082 0.000 1.114 135 F HN -0.120 nan 8.300 nan 0.000 0.576 136 K N 0.569 121.060 120.400 0.152 0.000 2.029 136 K HA 0.046 4.357 4.320 -0.014 0.000 0.205 136 K C 1.264 177.920 176.600 0.093 0.000 1.042 136 K CA 1.488 57.858 56.287 0.138 0.000 0.949 136 K CB -0.078 32.483 32.500 0.101 0.000 0.740 136 K HN -0.049 nan 8.250 nan 0.000 0.442 137 N N -0.533 118.185 118.700 0.031 0.000 2.171 137 N HA 0.166 4.897 4.740 -0.014 0.000 0.212 137 N C 0.338 175.805 175.510 -0.072 0.000 1.184 137 N CA 0.435 53.481 53.050 -0.006 0.000 0.888 137 N CB 1.190 39.688 38.487 0.019 0.000 1.038 137 N HN 0.221 nan 8.380 nan 0.000 0.517 138 G N -0.347 108.356 108.800 -0.161 0.000 2.543 138 G HA2 0.098 4.050 3.960 -0.014 0.000 0.267 138 G HA3 0.098 4.050 3.960 -0.014 0.000 0.267 138 G C 0.535 175.161 174.900 -0.457 0.000 1.406 138 G CA -0.378 44.558 45.100 -0.273 0.000 1.048 138 G HN 0.080 nan 8.290 nan 0.000 0.548 139 Y N 0.559 120.446 120.300 -0.689 0.000 2.139 139 Y HA -0.179 4.360 4.550 -0.018 0.000 0.282 139 Y C 2.663 178.133 175.900 -0.716 0.000 1.179 139 Y CA 2.494 60.244 58.100 -0.582 0.000 1.161 139 Y CB -0.350 37.911 38.460 -0.333 0.000 0.970 139 Y HN 0.400 nan 8.280 nan 0.000 0.511 140 G N 0.055 108.141 108.800 -1.191 0.000 2.527 140 G HA2 -0.304 3.647 3.960 -0.014 0.000 0.219 140 G HA3 -0.304 3.647 3.960 -0.014 0.000 0.219 140 G C 1.663 176.520 174.900 -0.072 0.000 1.117 140 G CA 0.769 45.517 45.100 -0.587 0.000 0.759 140 G HN 0.416 nan 8.290 nan 0.000 0.556 141 K N 0.512 120.778 120.400 -0.223 0.000 2.103 141 K HA -0.110 4.202 4.320 -0.014 0.000 0.207 141 K C 2.445 178.960 176.600 -0.141 0.000 1.048 141 K CA 0.675 56.944 56.287 -0.031 0.000 0.930 141 K CB -0.179 32.262 32.500 -0.097 0.000 0.716 141 K HN 0.147 nan 8.250 nan 0.000 0.444 142 R N 0.289 120.536 120.500 -0.420 0.000 2.261 142 R HA -0.180 4.152 4.340 -0.014 0.000 0.236 142 R C 1.169 177.245 176.300 -0.375 0.000 1.141 142 R CA 1.515 57.316 56.100 -0.498 0.000 1.001 142 R CB -0.234 29.587 30.300 -0.800 0.000 0.866 142 R HN 0.420 nan 8.270 nan 0.000 0.468 143 Y N -0.489 119.820 120.300 0.014 0.000 2.500 143 Y HA 0.027 4.574 4.550 -0.005 0.000 0.270 143 Y C 2.214 178.111 175.900 -0.004 0.000 1.134 143 Y CA -0.128 58.018 58.100 0.077 0.000 1.293 143 Y CB 0.055 38.653 38.460 0.230 0.000 1.063 143 Y HN -0.147 nan 8.280 nan 0.000 0.534 144 K N 1.194 121.570 120.400 -0.041 0.000 2.052 144 K HA -0.246 4.066 4.320 -0.014 0.000 0.215 144 K C 0.715 177.115 176.600 -0.332 0.000 1.053 144 K CA 2.149 58.096 56.287 -0.567 0.000 0.934 144 K CB -0.469 31.636 32.500 -0.660 0.000 0.717 144 K HN 0.360 nan 8.250 nan 0.000 0.450 145 D N -0.447 119.849 120.400 -0.174 0.000 2.363 145 D HA -0.017 4.615 4.640 -0.014 0.000 0.220 145 D C 1.123 177.398 176.300 -0.042 0.000 0.994 145 D CA 0.475 54.410 54.000 -0.108 0.000 0.890 145 D CB 0.233 40.981 40.800 -0.086 0.000 0.906 145 D HN 0.096 nan 8.370 nan 0.000 0.530 146 S N -0.346 115.360 115.700 0.010 0.000 2.540 146 S HA 0.194 4.655 4.470 -0.014 0.000 0.218 146 S C 0.804 175.440 174.600 0.061 0.000 0.977 146 S CA -0.173 58.060 58.200 0.056 0.000 0.918 146 S CB 0.874 64.147 63.200 0.122 0.000 0.806 146 S HN 0.120 nan 8.310 nan 0.000 0.496 147 L N 1.112 122.360 121.223 0.042 0.000 2.303 147 L HA 0.513 4.845 4.340 -0.014 0.000 0.266 147 L C 0.738 177.609 176.870 0.002 0.000 1.011 147 L CA -0.975 53.896 54.840 0.053 0.000 0.818 147 L CB 1.431 43.580 42.059 0.149 0.000 1.326 147 L HN 0.034 nan 8.230 nan 0.000 0.435 148 T N -2.102 112.440 114.554 -0.020 0.000 2.754 148 T HA 0.341 4.682 4.350 -0.014 0.000 0.286 148 T C 1.113 175.814 174.700 0.001 0.000 0.997 148 T CA 0.021 62.100 62.100 -0.034 0.000 0.982 148 T CB 1.264 70.089 68.868 -0.072 0.000 1.027 148 T HN 0.651 nan 8.240 nan 0.000 0.529 149 A N 0.556 123.374 122.820 -0.003 0.000 1.933 149 A HA -0.018 4.293 4.320 -0.014 0.000 0.218 149 A C 2.388 179.985 177.584 0.023 0.000 1.175 149 A CA 1.326 53.382 52.037 0.032 0.000 0.628 149 A CB -0.729 18.274 19.000 0.005 0.000 0.814 149 A HN 0.896 nan 8.150 nan 0.000 0.444 150 K N -0.538 119.836 120.400 -0.043 0.000 2.186 150 K HA -0.035 4.277 4.320 -0.014 0.000 0.202 150 K C 1.867 178.398 176.600 -0.115 0.000 1.052 150 K CA 1.134 57.364 56.287 -0.094 0.000 0.965 150 K CB -0.051 32.384 32.500 -0.109 0.000 0.746 150 K HN 0.599 nan 8.250 nan 0.000 0.457 151 E N -0.075 120.032 120.200 -0.156 0.000 2.072 151 E HA -0.204 4.137 4.350 -0.014 0.000 0.191 151 E C 1.738 178.376 176.600 0.065 0.000 0.985 151 E CA 1.049 57.306 56.400 -0.239 0.000 0.801 151 E CB -0.102 29.317 29.700 -0.469 0.000 0.750 151 E HN 0.269 nan 8.360 nan 0.000 0.452 152 Y N 1.803 122.080 120.300 -0.038 0.000 2.263 152 Y HA -0.211 4.329 4.550 -0.015 0.000 0.292 152 Y C 2.448 178.347 175.900 -0.001 0.000 1.130 152 Y CA 1.673 59.775 58.100 0.003 0.000 1.179 152 Y CB -0.078 38.395 38.460 0.022 0.000 0.998 152 Y HN -0.054 nan 8.280 nan 0.000 0.532 153 Q N 0.590 120.369 119.800 -0.035 0.000 2.124 153 Q HA -0.186 4.146 4.340 -0.014 0.000 0.202 153 Q C 1.677 177.604 176.000 -0.122 0.000 0.977 153 Q CA 2.168 57.904 55.803 -0.112 0.000 0.850 153 Q CB -0.405 28.273 28.738 -0.100 0.000 0.901 153 Q HN 0.417 nan 8.270 nan 0.000 0.429 154 D N -0.412 119.927 120.400 -0.102 0.000 2.133 154 D HA -0.171 4.461 4.640 -0.014 0.000 0.195 154 D C 1.727 178.069 176.300 0.071 0.000 0.997 154 D CA 1.275 55.286 54.000 0.018 0.000 0.840 154 D CB -0.096 40.763 40.800 0.097 0.000 0.947 154 D HN 0.336 nan 8.370 nan 0.000 0.452 155 L N 0.086 121.231 121.223 -0.129 0.000 2.068 155 L HA -0.069 4.263 4.340 -0.014 0.000 0.204 155 L C 2.269 179.097 176.870 -0.069 0.000 1.076 155 L CA 0.395 55.074 54.840 -0.269 0.000 0.753 155 L CB -0.233 41.362 42.059 -0.772 0.000 0.910 155 L HN 0.012 nan 8.230 nan 0.000 0.439 156 I N -0.106 120.346 120.570 -0.197 0.000 2.454 156 I HA -0.181 3.981 4.170 -0.014 0.000 0.254 156 I C 1.290 177.446 176.117 0.066 0.000 1.156 156 I CA 1.421 62.664 61.300 -0.095 0.000 1.433 156 I CB -0.721 37.122 38.000 -0.261 0.000 1.082 156 I HN 0.237 nan 8.210 nan 0.000 0.432 157 K N 0.531 121.006 120.400 0.126 0.000 2.896 157 K HA 0.176 4.488 4.320 -0.014 0.000 0.210 157 K C -0.321 176.481 176.600 0.338 0.000 1.116 157 K CA -0.784 55.628 56.287 0.208 0.000 1.050 157 K CB -0.196 32.432 32.500 0.213 0.000 0.812 157 K HN -0.043 nan 8.250 nan 0.000 0.462 158 F N 2.655 122.719 119.950 0.189 0.000 2.548 158 F HA -0.149 4.370 4.527 -0.013 0.000 0.403 158 F C 0.517 176.410 175.800 0.154 0.000 1.004 158 F CA 0.921 59.068 58.000 0.246 0.000 1.177 158 F CB 0.415 39.502 39.000 0.145 0.000 0.974 158 F HN 0.018 nan 8.300 nan 0.000 0.541 159 E N 4.040 123.967 120.200 -0.454 0.000 2.210 159 E HA 0.277 4.618 4.350 -0.014 0.000 0.266 159 E C 0.756 176.982 176.600 -0.623 0.000 0.883 159 E CA 0.029 56.095 56.400 -0.558 0.000 0.761 159 E CB 1.729 30.894 29.700 -0.892 0.000 1.156 159 E HN 0.787 nan 8.360 nan 0.000 0.412 160 G N 3.796 112.396 108.800 -0.333 0.000 2.432 160 G HA2 -0.248 3.703 3.960 -0.014 0.000 0.219 160 G HA3 -0.248 3.703 3.960 -0.014 0.000 0.219 160 G C 1.077 175.864 174.900 -0.188 0.000 1.135 160 G CA 0.336 45.324 45.100 -0.187 0.000 0.767 160 G HN 0.415 nan 8.290 nan 0.000 0.550 161 N N 1.187 119.730 118.700 -0.261 0.000 2.244 161 N HA -0.050 4.682 4.740 -0.014 0.000 0.183 161 N C 2.481 177.898 175.510 -0.155 0.000 1.016 161 N CA 1.136 54.047 53.050 -0.232 0.000 0.866 161 N CB -0.324 37.980 38.487 -0.305 0.000 0.980 161 N HN 0.322 nan 8.380 nan 0.000 0.430 162 A N 1.108 123.670 122.820 -0.430 0.000 1.930 162 A HA -0.116 4.196 4.320 -0.014 0.000 0.217 162 A C 2.142 179.399 177.584 -0.545 0.000 1.175 162 A CA 1.402 53.058 52.037 -0.635 0.000 0.627 162 A CB -0.603 17.617 19.000 -1.301 0.000 0.815 162 A HN 0.269 nan 8.150 nan 0.000 0.443 163 N N 0.085 118.572 118.700 -0.355 0.000 2.244 163 N HA -0.042 4.689 4.740 -0.014 0.000 0.183 163 N C 1.704 177.297 175.510 0.138 0.000 1.016 163 N CA 1.608 54.737 53.050 0.133 0.000 0.866 163 N CB -0.472 38.169 38.487 0.256 0.000 0.980 163 N HN 0.305 nan 8.380 nan 0.000 0.430 164 G N -0.867 108.016 108.800 0.138 0.000 2.422 164 G HA2 -0.230 3.721 3.960 -0.014 0.000 0.218 164 G HA3 -0.230 3.721 3.960 -0.014 0.000 0.218 164 G C 1.337 176.299 174.900 0.105 0.000 1.146 164 G CA 0.411 45.647 45.100 0.227 0.000 0.769 164 G HN 0.359 nan 8.290 nan 0.000 0.547 165 F N 1.625 121.573 119.950 -0.004 0.000 2.134 165 F HA 0.027 4.546 4.527 -0.015 0.000 0.299 165 F C 2.520 178.267 175.800 -0.089 0.000 1.097 165 F CA 1.796 59.706 58.000 -0.150 0.000 1.264 165 F CB -0.158 38.832 39.000 -0.017 0.000 1.001 165 F HN 0.157 nan 8.300 nan 0.000 0.479 166 K N 0.016 120.418 120.400 0.004 0.000 2.026 166 K HA -0.130 4.181 4.320 -0.014 0.000 0.208 166 K C 2.002 178.569 176.600 -0.056 0.000 1.048 166 K CA 1.855 58.138 56.287 -0.007 0.000 0.929 166 K CB -0.497 32.139 32.500 0.228 0.000 0.713 166 K HN 0.184 nan 8.250 nan 0.000 0.439 167 V N 2.076 121.991 119.914 0.002 0.000 2.324 167 V HA -0.266 3.846 4.120 -0.014 0.000 0.250 167 V C 2.303 178.352 176.094 -0.075 0.000 1.060 167 V CA 1.738 64.036 62.300 -0.004 0.000 1.042 167 V CB -0.385 31.465 31.823 0.045 0.000 0.650 167 V HN 0.349 nan 8.190 nan 0.000 0.450 168 L N 0.477 121.600 121.223 -0.166 0.000 2.376 168 L HA -0.048 4.283 4.340 -0.014 0.000 0.219 168 L C 2.089 178.820 176.870 -0.232 0.000 1.133 168 L CA 1.503 56.217 54.840 -0.212 0.000 0.816 168 L CB -0.365 41.488 42.059 -0.343 0.000 0.933 168 L HN 0.566 nan 8.230 nan 0.000 0.449 169 S N -2.954 112.569 115.700 -0.295 0.000 2.632 169 S HA 0.053 4.515 4.470 -0.014 0.000 0.237 169 S C 0.684 175.189 174.600 -0.158 0.000 1.037 169 S CA -0.502 57.534 58.200 -0.273 0.000 1.009 169 S CB 0.058 62.963 63.200 -0.492 0.000 0.974 169 S HN 0.198 nan 8.310 nan 0.000 0.544 170 Q N 2.804 122.537 119.800 -0.111 0.000 2.398 170 Q HA 0.191 4.522 4.340 -0.014 0.000 0.329 170 Q C -0.591 175.388 176.000 -0.034 0.000 1.079 170 Q CA 0.579 56.353 55.803 -0.048 0.000 1.041 170 Q CB 0.141 28.868 28.738 -0.019 0.000 1.084 170 Q HN 0.361 nan 8.270 nan 0.000 0.386 171 S N 3.962 119.651 115.700 -0.019 0.000 2.554 171 S HA 0.510 4.972 4.470 -0.014 0.000 0.278 171 S C -0.641 173.957 174.600 -0.004 0.000 1.242 171 S CA -0.706 57.488 58.200 -0.011 0.000 1.051 171 S CB 0.865 64.064 63.200 -0.003 0.000 0.986 171 S HN 0.568 nan 8.310 nan 0.000 0.502 172 K N 2.812 123.210 120.400 -0.004 0.000 2.502 172 K HA 0.398 4.709 4.320 -0.014 0.000 0.257 172 K C -2.078 174.522 176.600 -0.001 0.000 0.938 172 K CA -2.317 53.969 56.287 -0.001 0.000 0.819 172 K CB 1.589 34.088 32.500 -0.001 0.000 1.333 172 K HN 0.177 nan 8.250 nan 0.000 0.434 173 P HA -0.236 nan 4.420 nan 0.000 0.222 173 P C 0.849 178.148 177.300 -0.001 0.000 1.157 173 P CA 2.008 65.109 63.100 0.001 0.000 0.905 173 P CB 0.097 31.798 31.700 0.001 0.000 0.792 174 G N -1.701 107.098 108.800 -0.002 0.000 3.284 174 G HA2 0.403 4.354 3.960 -0.014 0.000 0.236 174 G HA3 0.403 4.354 3.960 -0.014 0.000 0.236 174 G C 0.317 175.214 174.900 -0.005 0.000 1.158 174 G CA 0.526 45.624 45.100 -0.004 0.000 0.774 174 G HN 0.554 nan 8.290 nan 0.000 0.545 175 A N 0.576 123.393 122.820 -0.005 0.000 2.969 175 A HA 0.531 4.843 4.320 -0.014 0.000 0.303 175 A C -0.416 177.163 177.584 -0.009 0.000 1.198 175 A CA -0.577 51.456 52.037 -0.007 0.000 0.819 175 A CB 0.623 19.619 19.000 -0.006 0.000 1.385 175 A HN 0.066 nan 8.150 nan 0.000 0.479 176 Q N 0.223 120.018 119.800 -0.008 0.000 2.288 176 Q HA 0.493 4.825 4.340 -0.014 0.000 0.254 176 Q C 1.210 177.204 176.000 -0.011 0.000 0.932 176 Q CA 1.061 56.860 55.803 -0.007 0.000 0.902 176 Q CB 1.399 30.135 28.738 -0.003 0.000 1.203 176 Q HN 1.772 nan 8.270 nan 0.000 0.415 177 G N 1.599 110.389 108.800 -0.017 0.000 2.159 177 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.256 177 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.256 177 G C 0.780 175.654 174.900 -0.044 0.000 0.977 177 G CA 0.379 45.464 45.100 -0.025 0.000 0.652 177 G HN 1.207 nan 8.290 nan 0.000 0.531 178 G N -0.056 108.720 108.800 -0.039 0.000 2.629 178 G HA2 -0.337 3.615 3.960 -0.014 0.000 0.313 178 G HA3 -0.337 3.615 3.960 -0.014 0.000 0.313 178 G C 1.147 176.027 174.900 -0.033 0.000 1.217 178 G CA 0.933 46.007 45.100 -0.042 0.000 0.994 178 G HN 1.253 nan 8.290 nan 0.000 0.549 179 L N 1.358 122.555 121.223 -0.042 0.000 2.552 179 L HA 0.173 4.504 4.340 -0.014 0.000 0.227 179 L C 1.468 178.327 176.870 -0.017 0.000 1.146 179 L CA 0.908 55.733 54.840 -0.025 0.000 0.858 179 L CB -0.343 41.698 42.059 -0.029 0.000 0.969 179 L HN 0.567 nan 8.230 nan 0.000 0.451 180 R N 0.761 121.249 120.500 -0.019 0.000 3.251 180 R HA -0.167 4.165 4.340 -0.014 0.000 0.249 180 R C -0.379 175.941 176.300 0.034 0.000 0.949 180 R CA 0.134 56.240 56.100 0.010 0.000 0.645 180 R CB -2.019 28.282 30.300 0.002 0.000 1.065 180 R HN 0.318 nan 8.270 nan 0.000 0.452 181 L N 0.550 121.797 121.223 0.039 0.000 2.452 181 L HA 0.135 4.466 4.340 -0.014 0.000 0.267 181 L C 1.086 178.054 176.870 0.163 0.000 1.188 181 L CA -0.172 54.713 54.840 0.075 0.000 0.821 181 L CB 0.927 43.013 42.059 0.046 0.000 1.102 181 L HN 0.142 nan 8.230 nan 0.000 0.470 182 S N 0.451 116.255 115.700 0.174 0.000 2.558 182 S HA -0.049 4.412 4.470 -0.014 0.000 0.291 182 S C 0.781 175.602 174.600 0.369 0.000 1.306 182 S CA -0.336 58.007 58.200 0.237 0.000 1.056 182 S CB 0.241 63.617 63.200 0.293 0.000 0.836 182 S HN 0.358 nan 8.310 nan 0.000 0.504 183 Y N 1.690 122.055 120.300 0.108 0.000 2.256 183 Y HA -0.166 4.375 4.550 -0.014 0.000 0.288 183 Y C 2.470 178.432 175.900 0.104 0.000 1.155 183 Y CA 0.595 58.748 58.100 0.087 0.000 1.203 183 Y CB -1.204 37.282 38.460 0.044 0.000 0.980 183 Y HN 0.825 nan 8.280 nan 0.000 0.530 184 A N -0.877 122.128 122.820 0.308 0.000 1.933 184 A HA -0.167 4.144 4.320 -0.014 0.000 0.218 184 A C 2.347 179.920 177.584 -0.018 0.000 1.175 184 A CA 2.135 54.261 52.037 0.149 0.000 0.628 184 A CB -1.024 18.053 19.000 0.128 0.000 0.814 184 A HN 0.403 nan 8.150 nan 0.000 0.444 185 T N 0.385 115.006 114.554 0.112 0.000 2.777 185 T HA -0.022 4.319 4.350 -0.014 0.000 0.266 185 T C 1.772 176.547 174.700 0.126 0.000 1.040 185 T CA 1.302 63.461 62.100 0.098 0.000 1.141 185 T CB -0.312 68.657 68.868 0.169 0.000 0.868 185 T HN 0.370 nan 8.240 nan 0.000 0.444 186 L N 0.632 121.942 121.223 0.145 0.000 2.141 186 L HA 0.038 4.370 4.340 -0.014 0.000 0.209 186 L C 2.952 179.957 176.870 0.226 0.000 1.094 186 L CA 1.174 56.140 54.840 0.210 0.000 0.763 186 L CB -0.853 41.315 42.059 0.181 0.000 0.908 186 L HN 0.349 nan 8.230 nan 0.000 0.437 187 G N -0.393 108.459 108.800 0.086 0.000 2.402 187 G HA2 -0.194 3.757 3.960 -0.014 0.000 0.216 187 G HA3 -0.194 3.757 3.960 -0.014 0.000 0.216 187 G C 1.773 176.630 174.900 -0.071 0.000 1.162 187 G CA 0.684 45.820 45.100 0.060 0.000 0.777 187 G HN 0.435 nan 8.290 nan 0.000 0.539 188 A N 0.199 122.858 122.820 -0.269 0.000 1.972 188 A HA 0.079 4.390 4.320 -0.014 0.000 0.219 188 A C 2.118 179.699 177.584 -0.005 0.000 1.169 188 A CA 1.369 53.288 52.037 -0.196 0.000 0.635 188 A CB -0.494 18.392 19.000 -0.190 0.000 0.810 188 A HN 0.413 nan 8.150 nan 0.000 0.446 189 F N -0.746 119.192 119.950 -0.020 0.000 2.259 189 F HA 0.120 4.638 4.527 -0.015 0.000 0.298 189 F C 1.039 176.898 175.800 0.099 0.000 1.088 189 F CA 0.848 58.914 58.000 0.110 0.000 1.358 189 F CB -0.032 39.070 39.000 0.170 0.000 1.040 189 F HN 0.178 nan 8.300 nan 0.000 0.505 190 M N 1.861 121.535 119.600 0.124 0.000 2.383 190 M HA 0.105 4.577 4.480 -0.014 0.000 0.337 190 M C 0.793 176.960 176.300 -0.221 0.000 1.422 190 M CA 0.409 55.651 55.300 -0.098 0.000 1.333 190 M CB 0.179 32.693 32.600 -0.143 0.000 1.488 190 M HN 0.006 nan 8.290 nan 0.000 0.454 191 K N 3.418 123.564 120.400 -0.424 0.000 2.167 191 K HA -0.027 4.284 4.320 -0.014 0.000 0.203 191 K C -0.627 175.494 176.600 -0.800 0.000 1.052 191 K CA 1.085 56.948 56.287 -0.707 0.000 0.956 191 K CB 0.232 32.095 32.500 -1.061 0.000 0.735 191 K HN 0.575 nan 8.250 nan 0.000 0.451 192 Y N 0.310 120.511 120.300 -0.165 0.000 2.749 192 Y HA 0.274 4.816 4.550 -0.013 0.000 0.343 192 Y C -2.523 173.304 175.900 -0.122 0.000 1.015 192 Y CA -3.184 54.836 58.100 -0.133 0.000 1.270 192 Y CB 0.886 39.243 38.460 -0.173 0.000 1.097 192 Y HN -0.094 nan 8.280 nan 0.000 0.571 193 P HA 0.041 nan 4.420 nan 0.000 0.235 193 P C -0.558 176.997 177.300 0.425 0.000 1.720 193 P CA 0.206 63.432 63.100 0.210 0.000 1.003 193 P CB -0.216 31.746 31.700 0.436 0.000 1.968 194 K N -1.304 119.168 120.400 0.121 0.000 2.578 194 K HA 0.469 4.781 4.320 -0.014 0.000 0.287 194 K C -0.814 175.409 176.600 -0.629 0.000 1.010 194 K CA -1.106 55.157 56.287 -0.040 0.000 0.889 194 K CB 1.538 34.030 32.500 -0.014 0.000 1.514 194 K HN -0.130 nan 8.250 nan 0.000 0.424 195 E N 0.270 120.166 120.200 -0.507 0.000 2.385 195 E HA 0.046 4.387 4.350 -0.014 0.000 0.254 195 E C 0.680 176.992 176.600 -0.479 0.000 1.228 195 E CA 0.029 56.067 56.400 -0.603 0.000 0.956 195 E CB 0.857 30.402 29.700 -0.258 0.000 1.116 195 E HN 0.719 nan 8.360 nan 0.000 0.507 196 S N 0.013 115.309 115.700 -0.674 0.000 2.442 196 S HA -0.060 4.402 4.470 -0.014 0.000 0.236 196 S C 0.863 175.275 174.600 -0.313 0.000 1.007 196 S CA 0.720 58.455 58.200 -0.775 0.000 0.965 196 S CB -0.099 62.575 63.200 -0.877 0.000 0.773 196 S HN 0.284 nan 8.310 nan 0.000 0.504 210 Y N -3.395 116.623 120.300 -0.469 0.000 2.570 210 Y HA 0.728 5.269 4.550 -0.015 0.000 0.345 210 Y C 0.879 176.620 175.900 -0.265 0.000 1.014 210 Y CA -1.051 56.852 58.100 -0.328 0.000 1.063 210 Y CB 1.364 39.617 38.460 -0.345 0.000 1.272 210 Y HN -0.068 nan 8.280 nan 0.000 0.477 211 G N 0.606 109.327 108.800 -0.132 0.000 3.020 211 G HA2 0.332 4.284 3.960 -0.014 0.000 0.217 211 G HA3 0.332 4.284 3.960 -0.014 0.000 0.217 211 G C -0.701 174.079 174.900 -0.200 0.000 1.144 211 G CA 0.044 45.030 45.100 -0.190 0.000 0.760 211 G HN 0.656 nan 8.290 nan 0.000 0.548 212 F N -1.775 118.110 119.950 -0.108 0.000 2.665 212 F HA 0.746 5.265 4.527 -0.014 0.000 0.308 212 F C -1.328 174.512 175.800 0.067 0.000 1.112 212 F CA -2.838 55.085 58.000 -0.128 0.000 0.972 212 F CB 0.530 39.422 39.000 -0.180 0.000 1.295 212 F HN -0.197 nan 8.300 nan 0.000 0.440 213 F N 1.838 122.051 119.950 0.438 0.000 2.375 213 F HA 0.362 4.881 4.527 -0.013 0.000 0.313 213 F C 1.792 177.826 175.800 0.391 0.000 1.176 213 F CA -0.511 57.676 58.000 0.312 0.000 1.142 213 F CB 0.485 39.679 39.000 0.324 0.000 1.275 213 F HN 0.556 nan 8.300 nan 0.000 0.544 214 Q N 0.487 120.587 119.800 0.500 0.000 2.181 214 Q HA -0.146 4.186 4.340 -0.014 0.000 0.205 214 Q C 2.160 178.408 176.000 0.413 0.000 0.980 214 Q CA 1.876 57.871 55.803 0.320 0.000 0.862 214 Q CB -0.832 27.868 28.738 -0.063 0.000 0.905 214 Q HN 0.793 nan 8.270 nan 0.000 0.429 215 S N 0.096 116.150 115.700 0.589 0.000 2.442 215 S HA -0.116 4.346 4.470 -0.014 0.000 0.236 215 S C 1.158 175.960 174.600 0.336 0.000 1.007 215 S CA 1.099 59.572 58.200 0.455 0.000 0.965 215 S CB 0.026 63.437 63.200 0.353 0.000 0.773 215 S HN 0.207 nan 8.310 nan 0.000 0.504 216 E N 0.304 120.747 120.200 0.405 0.000 2.538 216 E HA 0.314 4.655 4.350 -0.014 0.000 0.207 216 E C 1.546 178.312 176.600 0.276 0.000 1.002 216 E CA -0.204 56.397 56.400 0.334 0.000 0.952 216 E CB 0.090 30.056 29.700 0.443 0.000 1.031 216 E HN 0.542 nan 8.360 nan 0.000 0.476 217 R N 0.948 121.625 120.500 0.296 0.000 2.096 217 R HA -0.180 4.151 4.340 -0.014 0.000 0.240 217 R C 1.914 178.259 176.300 0.076 0.000 1.139 217 R CA 1.774 57.977 56.100 0.172 0.000 0.952 217 R CB -0.183 30.312 30.300 0.324 0.000 0.854 217 R HN 0.205 nan 8.270 nan 0.000 0.436 218 A N 1.388 124.276 122.820 0.113 0.000 1.940 218 A HA -0.165 4.146 4.320 -0.014 0.000 0.219 218 A C 2.219 179.825 177.584 0.036 0.000 1.176 218 A CA 1.342 53.426 52.037 0.077 0.000 0.631 218 A CB -0.649 18.400 19.000 0.082 0.000 0.814 218 A HN 0.471 nan 8.150 nan 0.000 0.446 219 L N -2.058 119.197 121.223 0.053 0.000 2.005 219 L HA -0.128 4.203 4.340 -0.014 0.000 0.207 219 L C 2.424 179.271 176.870 -0.039 0.000 1.072 219 L CA 2.053 56.910 54.840 0.028 0.000 0.744 219 L CB -0.437 41.646 42.059 0.040 0.000 0.895 219 L HN 0.453 nan 8.230 nan 0.000 0.433 220 F N 1.193 121.028 119.950 -0.191 0.000 2.216 220 F HA -0.210 4.309 4.527 -0.014 0.000 0.300 220 F C 2.386 177.846 175.800 -0.566 0.000 1.085 220 F CA 1.518 59.239 58.000 -0.466 0.000 1.326 220 F CB -0.113 38.317 39.000 -0.950 0.000 1.027 220 F HN 0.171 nan 8.300 nan 0.000 0.497 221 E N -0.398 119.582 120.200 -0.366 0.000 2.077 221 E HA -0.278 4.064 4.350 -0.014 0.000 0.193 221 E C 1.776 178.180 176.600 -0.327 0.000 0.989 221 E CA 1.541 57.770 56.400 -0.284 0.000 0.800 221 E CB -0.279 29.450 29.700 0.049 0.000 0.746 221 E HN 0.412 nan 8.360 nan 0.000 0.452 222 D N -0.226 120.045 120.400 -0.215 0.000 2.117 222 D HA -0.129 4.502 4.640 -0.014 0.000 0.197 222 D C 1.868 178.074 176.300 -0.156 0.000 0.987 222 D CA 0.777 54.720 54.000 -0.095 0.000 0.829 222 D CB 0.196 41.020 40.800 0.040 0.000 0.961 222 D HN -0.058 nan 8.370 nan 0.000 0.460 223 V N 0.646 120.251 119.914 -0.516 0.000 2.307 223 V HA -0.196 3.915 4.120 -0.014 0.000 0.245 223 V C 2.541 178.232 176.094 -0.671 0.000 1.045 223 V CA 1.750 63.589 62.300 -0.768 0.000 1.024 223 V CB -0.923 30.276 31.823 -1.041 0.000 0.651 223 V HN 0.315 nan 8.190 nan 0.000 0.449 224 A N -0.180 121.973 122.820 -1.112 0.000 1.902 224 A HA -0.315 3.997 4.320 -0.014 0.000 0.217 224 A C 2.199 179.452 177.584 -0.552 0.000 1.181 224 A CA 2.312 53.684 52.037 -1.109 0.000 0.623 224 A CB -0.582 17.197 19.000 -2.036 0.000 0.818 224 A HN 0.570 nan 8.150 nan 0.000 0.443 225 Q N 0.050 119.624 119.800 -0.376 0.000 2.050 225 Q HA -0.209 4.123 4.340 -0.014 0.000 0.202 225 Q C 1.904 177.829 176.000 -0.125 0.000 0.980 225 Q CA 2.376 58.082 55.803 -0.161 0.000 0.840 225 Q CB -0.358 28.330 28.738 -0.083 0.000 0.898 225 Q HN 0.636 nan 8.270 nan 0.000 0.424 226 E N -0.133 120.022 120.200 -0.075 0.000 2.110 226 E HA -0.127 4.214 4.350 -0.014 0.000 0.193 226 E C 1.743 178.344 176.600 0.002 0.000 0.988 226 E CA 1.452 57.858 56.400 0.010 0.000 0.804 226 E CB -0.360 29.447 29.700 0.177 0.000 0.745 226 E HN 0.548 nan 8.360 nan 0.000 0.458 227 L N -1.027 120.172 121.223 -0.040 0.000 2.240 227 L HA 0.158 4.489 4.340 -0.014 0.000 0.211 227 L C 1.473 178.291 176.870 -0.087 0.000 1.106 227 L CA 0.535 55.359 54.840 -0.027 0.000 0.793 227 L CB -0.303 41.728 42.059 -0.046 0.000 0.927 227 L HN 0.464 nan 8.230 nan 0.000 0.446 228 G N 0.771 109.489 108.800 -0.136 0.000 2.171 228 G HA2 -0.245 3.706 3.960 -0.014 0.000 0.238 228 G HA3 -0.245 3.706 3.960 -0.014 0.000 0.238 228 G C 0.087 174.933 174.900 -0.090 0.000 1.039 228 G CA -0.392 44.632 45.100 -0.127 0.000 0.759 228 G HN 0.176 nan 8.290 nan 0.000 0.501 229 L N 0.381 121.539 121.223 -0.108 0.000 2.453 229 L HA 0.282 4.614 4.340 -0.014 0.000 0.272 229 L C 1.510 178.478 176.870 0.164 0.000 1.182 229 L CA -0.529 54.300 54.840 -0.018 0.000 0.858 229 L CB 0.512 42.522 42.059 -0.082 0.000 1.120 229 L HN 0.117 nan 8.230 nan 0.000 0.474 230 L N 3.486 124.800 121.223 0.152 0.000 2.534 230 L HA 0.029 4.361 4.340 -0.014 0.000 0.271 230 L C 0.501 177.518 176.870 0.245 0.000 1.178 230 L CA -0.089 54.847 54.840 0.159 0.000 0.907 230 L CB -0.190 41.925 42.059 0.093 0.000 1.164 230 L HN 0.503 nan 8.230 nan 0.000 0.482 231 K N 3.915 124.425 120.400 0.184 0.000 2.355 231 K HA 0.202 4.513 4.320 -0.014 0.000 0.270 231 K C -0.134 176.429 176.600 -0.062 0.000 1.003 231 K CA 0.043 56.325 56.287 -0.007 0.000 0.957 231 K CB 0.591 33.073 32.500 -0.029 0.000 0.939 231 K HN 0.394 nan 8.250 nan 0.000 0.482 238 V N -0.206 119.644 119.914 -0.107 0.000 2.863 238 V HA 0.983 5.095 4.120 -0.014 0.000 0.307 238 V C 0.330 176.217 176.094 -0.346 0.000 1.061 238 V CA -0.386 61.721 62.300 -0.322 0.000 1.024 238 V CB 1.755 33.339 31.823 -0.398 0.000 1.049 238 V HN 0.618 nan 8.190 nan 0.000 0.471 239 S N 1.629 116.908 115.700 -0.702 0.000 2.597 239 S HA 0.672 5.134 4.470 -0.014 0.000 0.274 239 S C -1.570 172.779 174.600 -0.418 0.000 1.132 239 S CA -0.828 57.203 58.200 -0.283 0.000 0.835 239 S CB 1.301 64.444 63.200 -0.094 0.000 1.092 239 S HN 1.038 nan 8.310 nan 0.000 0.457 240 W N 0.057 121.465 121.300 0.180 0.000 3.038 240 W HA 0.559 5.211 4.660 -0.014 0.000 0.347 240 W C -0.182 176.410 176.519 0.122 0.000 1.219 240 W CA -0.895 56.536 57.345 0.143 0.000 1.142 240 W CB 1.859 31.422 29.460 0.173 0.000 1.484 240 W HN 0.720 nan 8.180 nan 0.000 0.586 241 S N 0.999 116.903 115.700 0.341 0.000 2.576 241 S HA 0.179 4.640 4.470 -0.014 0.000 0.276 241 S C 0.207 174.943 174.600 0.226 0.000 1.339 241 S CA -0.455 57.881 58.200 0.226 0.000 1.039 241 S CB 0.604 63.901 63.200 0.162 0.000 0.902 241 S HN 0.341 nan 8.310 nan 0.000 0.516 242 R N 2.270 122.881 120.500 0.185 0.000 2.570 242 R HA -0.007 4.325 4.340 -0.014 0.000 0.277 242 R C 0.174 176.575 176.300 0.168 0.000 1.039 242 R CA -0.298 55.877 56.100 0.125 0.000 1.065 242 R CB 0.228 30.495 30.300 -0.055 0.000 0.964 242 R HN 0.703 nan 8.270 nan 0.000 0.428 243 H N 5.854 124.958 119.070 0.058 0.000 2.964 243 H HA 0.038 4.586 4.556 -0.014 0.000 0.328 243 H C -1.853 173.549 175.328 0.125 0.000 1.030 243 H CA -1.590 54.485 56.048 0.045 0.000 1.445 243 H CB 1.493 31.278 29.762 0.039 0.000 1.449 243 H HN 0.515 nan 8.280 nan 0.000 0.581 244 P HA -0.169 nan 4.420 nan 0.000 0.216 244 P C 1.751 179.513 177.300 0.769 0.000 1.153 244 P CA 1.297 64.720 63.100 0.538 0.000 0.858 244 P CB 0.185 32.036 31.700 0.252 0.000 0.789 245 L N -1.715 119.945 121.223 0.729 0.000 2.362 245 L HA -0.082 4.249 4.340 -0.014 0.000 0.219 245 L C 2.269 179.251 176.870 0.187 0.000 1.134 245 L CA 0.863 55.940 54.840 0.394 0.000 0.807 245 L CB -0.903 41.322 42.059 0.278 0.000 0.927 245 L HN -0.025 nan 8.230 nan 0.000 0.447 246 A N -0.769 122.144 122.820 0.156 0.000 2.067 246 A HA -0.196 4.115 4.320 -0.014 0.000 0.219 246 A C 1.897 179.442 177.584 -0.065 0.000 1.158 246 A CA 1.028 53.039 52.037 -0.043 0.000 0.661 246 A CB -0.558 18.369 19.000 -0.120 0.000 0.801 246 A HN 0.353 nan 8.150 nan 0.000 0.452 247 Y N 0.023 120.429 120.300 0.177 0.000 2.293 247 Y HA -0.079 4.463 4.550 -0.014 0.000 0.291 247 Y C 2.051 178.031 175.900 0.133 0.000 1.137 247 Y CA 1.373 59.598 58.100 0.207 0.000 1.202 247 Y CB -0.227 38.464 38.460 0.385 0.000 0.990 247 Y HN 0.218 nan 8.280 nan 0.000 0.537 248 L N -1.850 119.485 121.223 0.187 0.000 2.209 248 L HA -0.108 4.223 4.340 -0.014 0.000 0.207 248 L C 2.123 178.993 176.870 0.000 0.000 1.094 248 L CA 0.311 55.180 54.840 0.048 0.000 0.790 248 L CB -0.576 41.439 42.059 -0.073 0.000 0.932 248 L HN 0.025 nan 8.230 nan 0.000 0.447 249 V N 0.232 120.113 119.914 -0.054 0.000 2.358 249 V HA -0.278 3.833 4.120 -0.014 0.000 0.246 249 V C 2.486 178.487 176.094 -0.156 0.000 1.047 249 V CA 1.983 64.180 62.300 -0.171 0.000 1.035 249 V CB -0.381 31.249 31.823 -0.322 0.000 0.658 249 V HN 0.506 nan 8.190 nan 0.000 0.452 250 E N 0.391 120.537 120.200 -0.090 0.000 2.077 250 E HA -0.220 4.122 4.350 -0.014 0.000 0.193 250 E C 2.238 178.872 176.600 0.057 0.000 0.989 250 E CA 1.372 57.759 56.400 -0.021 0.000 0.800 250 E CB -0.228 29.457 29.700 -0.025 0.000 0.746 250 E HN 0.546 nan 8.360 nan 0.000 0.452 251 A N 1.337 124.210 122.820 0.087 0.000 1.902 251 A HA -0.128 4.183 4.320 -0.014 0.000 0.217 251 A C 2.432 180.065 177.584 0.081 0.000 1.181 251 A CA 1.908 54.008 52.037 0.106 0.000 0.623 251 A CB -0.884 18.190 19.000 0.124 0.000 0.818 251 A HN 0.436 nan 8.150 nan 0.000 0.443 252 A N -0.001 122.849 122.820 0.049 0.000 1.883 252 A HA -0.241 4.070 4.320 -0.014 0.000 0.217 252 A C 1.850 179.484 177.584 0.084 0.000 1.186 252 A CA 2.074 54.136 52.037 0.042 0.000 0.624 252 A CB -0.705 18.303 19.000 0.012 0.000 0.822 252 A HN 0.468 nan 8.150 nan 0.000 0.444 253 D N 0.125 120.600 120.400 0.125 0.000 2.092 253 D HA -0.135 4.496 4.640 -0.014 0.000 0.193 253 D C 1.535 178.035 176.300 0.334 0.000 0.994 253 D CA 1.512 55.685 54.000 0.289 0.000 0.828 253 D CB -0.443 40.538 40.800 0.303 0.000 0.963 253 D HN 0.392 nan 8.370 nan 0.000 0.450 254 D N 0.314 120.839 120.400 0.207 0.000 2.092 254 D HA -0.129 4.502 4.640 -0.014 0.000 0.193 254 D C 2.360 178.759 176.300 0.164 0.000 0.994 254 D CA 0.547 54.653 54.000 0.178 0.000 0.828 254 D CB -0.385 40.490 40.800 0.125 0.000 0.963 254 D HN 0.283 nan 8.370 nan 0.000 0.450 255 I N 0.515 121.156 120.570 0.118 0.000 2.163 255 I HA -0.303 3.858 4.170 -0.014 0.000 0.243 255 I C 2.599 178.755 176.117 0.064 0.000 1.085 255 I CA 0.852 62.198 61.300 0.076 0.000 1.347 255 I CB -0.212 37.817 38.000 0.047 0.000 1.044 255 I HN 0.081 nan 8.210 nan 0.000 0.408 256 C N -0.358 118.968 119.300 0.044 0.000 2.446 256 C HA -0.172 4.280 4.460 -0.014 0.000 0.277 256 C C 2.733 177.706 174.990 -0.028 0.000 1.275 256 C CA 0.447 59.425 59.018 -0.066 0.000 1.727 256 C CB -1.052 26.564 27.740 -0.208 0.000 2.010 256 C HN 0.437 nan 8.230 nan 0.000 0.486 257 Y N 1.188 121.576 120.300 0.146 0.000 2.274 257 Y HA -0.184 4.358 4.550 -0.014 0.000 0.290 257 Y C 2.730 178.723 175.900 0.156 0.000 1.145 257 Y CA 1.879 60.099 58.100 0.199 0.000 1.203 257 Y CB -0.570 37.986 38.460 0.161 0.000 0.984 257 Y HN 0.335 nan 8.280 nan 0.000 0.533 258 T N 0.167 114.866 114.554 0.242 0.000 2.668 258 T HA -0.110 4.231 4.350 -0.014 0.000 0.258 258 T C 1.839 176.620 174.700 0.136 0.000 1.051 258 T CA 1.403 63.597 62.100 0.158 0.000 1.155 258 T CB -0.219 68.703 68.868 0.090 0.000 0.864 258 T HN 0.065 nan 8.240 nan 0.000 0.413 259 I N 0.951 121.583 120.570 0.103 0.000 2.233 259 I HA 0.017 4.179 4.170 -0.014 0.000 0.243 259 I C 2.413 178.630 176.117 0.166 0.000 1.093 259 I CA 1.232 62.609 61.300 0.128 0.000 1.380 259 I CB -1.179 36.860 38.000 0.066 0.000 1.067 259 I HN 0.245 nan 8.210 nan 0.000 0.413 260 I N 0.997 121.609 120.570 0.070 0.000 2.315 260 I HA -0.259 3.902 4.170 -0.014 0.000 0.248 260 I C 1.932 178.087 176.117 0.063 0.000 1.117 260 I CA 1.264 62.572 61.300 0.014 0.000 1.404 260 I CB -0.395 37.478 38.000 -0.213 0.000 1.071 260 I HN 0.154 nan 8.210 nan 0.000 0.419 261 D N 0.536 121.010 120.400 0.124 0.000 2.178 261 D HA -0.172 4.460 4.640 -0.014 0.000 0.202 261 D C 1.841 178.257 176.300 0.193 0.000 0.974 261 D CA 0.992 55.088 54.000 0.160 0.000 0.841 261 D CB -0.225 40.726 40.800 0.252 0.000 0.953 261 D HN 0.193 nan 8.370 nan 0.000 0.478 262 F N 1.791 121.778 119.950 0.063 0.000 2.113 262 F HA -0.104 4.415 4.527 -0.014 0.000 0.297 262 F C 2.217 178.047 175.800 0.050 0.000 1.103 262 F CA 1.415 59.447 58.000 0.052 0.000 1.248 262 F CB -0.270 38.763 39.000 0.054 0.000 0.999 262 F HN -0.066 nan 8.300 nan 0.000 0.475 263 E N -0.124 120.132 120.200 0.093 0.000 2.085 263 E HA -0.269 4.073 4.350 -0.014 0.000 0.194 263 E C 1.723 178.326 176.600 0.005 0.000 0.994 263 E CA 1.944 58.351 56.400 0.012 0.000 0.801 263 E CB -0.302 29.466 29.700 0.112 0.000 0.743 263 E HN 0.356 nan 8.360 nan 0.000 0.453 264 D N -0.250 120.187 120.400 0.061 0.000 2.144 264 D HA -0.074 4.558 4.640 -0.014 0.000 0.200 264 D C 1.853 178.137 176.300 -0.028 0.000 0.978 264 D CA 1.350 55.379 54.000 0.048 0.000 0.833 264 D CB -0.671 40.178 40.800 0.082 0.000 0.961 264 D HN 0.386 nan 8.370 nan 0.000 0.470 265 G N 0.468 109.236 108.800 -0.053 0.000 2.432 265 G HA2 -0.202 3.749 3.960 -0.014 0.000 0.219 265 G HA3 -0.202 3.749 3.960 -0.014 0.000 0.219 265 G C 1.719 176.544 174.900 -0.124 0.000 1.135 265 G CA 0.374 45.423 45.100 -0.086 0.000 0.767 265 G HN 0.263 nan 8.290 nan 0.000 0.550 266 I N 0.682 121.135 120.570 -0.196 0.000 2.193 266 I HA -0.141 4.020 4.170 -0.014 0.000 0.240 266 I C 2.487 178.548 176.117 -0.094 0.000 1.084 266 I CA 1.183 62.368 61.300 -0.192 0.000 1.365 266 I CB -0.418 37.415 38.000 -0.278 0.000 1.064 266 I HN 0.166 nan 8.210 nan 0.000 0.410 267 N N 0.751 119.415 118.700 -0.060 0.000 2.272 267 N HA -0.160 4.571 4.740 -0.014 0.000 0.185 267 N C 1.886 177.381 175.510 -0.024 0.000 1.014 267 N CA 0.801 53.839 53.050 -0.019 0.000 0.870 267 N CB -0.034 38.467 38.487 0.023 0.000 0.975 267 N HN 0.299 nan 8.380 nan 0.000 0.433 268 L N -0.792 120.407 121.223 -0.039 0.000 2.240 268 L HA 0.017 4.349 4.340 -0.014 0.000 0.211 268 L C 1.625 178.474 176.870 -0.036 0.000 1.106 268 L CA 0.788 55.604 54.840 -0.040 0.000 0.793 268 L CB -0.051 41.976 42.059 -0.052 0.000 0.927 268 L HN 0.404 nan 8.230 nan 0.000 0.446 269 G N -1.011 107.763 108.800 -0.042 0.000 2.254 269 G HA2 -0.291 3.661 3.960 -0.014 0.000 0.225 269 G HA3 -0.291 3.661 3.960 -0.014 0.000 0.225 269 G C 0.908 175.788 174.900 -0.034 0.000 1.003 269 G CA 0.280 45.359 45.100 -0.034 0.000 0.622 269 G HN 0.218 nan 8.290 nan 0.000 0.507 270 L N 0.415 121.614 121.223 -0.040 0.000 2.127 270 L HA 0.153 4.485 4.340 -0.014 0.000 0.211 270 L C 1.301 178.155 176.870 -0.026 0.000 1.089 270 L CA 1.116 55.936 54.840 -0.033 0.000 0.757 270 L CB -0.194 41.838 42.059 -0.045 0.000 0.899 270 L HN 0.307 nan 8.230 nan 0.000 0.434 271 I N 0.303 120.843 120.570 -0.050 0.000 2.354 271 I HA 0.251 4.413 4.170 -0.014 0.000 0.286 271 I C -2.208 173.872 176.117 -0.061 0.000 1.007 271 I CA -2.072 59.197 61.300 -0.052 0.000 1.167 271 I CB 1.371 39.296 38.000 -0.126 0.000 1.320 271 I HN -0.266 nan 8.210 nan 0.000 0.458 272 P HA -0.005 nan 4.420 nan 0.000 0.264 272 P C -0.066 177.223 177.300 -0.020 0.000 1.193 272 P CA 0.125 63.217 63.100 -0.013 0.000 0.763 272 P CB 0.595 32.301 31.700 0.010 0.000 0.810 294 N N 0.933 119.683 118.700 0.083 0.000 2.512 294 N HA 0.042 4.774 4.740 -0.014 0.000 0.183 294 N C 1.574 177.041 175.510 -0.073 0.000 1.073 294 N CA 0.753 53.797 53.050 -0.009 0.000 0.911 294 N CB 0.098 38.638 38.487 0.088 0.000 0.964 294 N HN 0.468 nan 8.380 nan 0.000 0.447 295 A N 0.722 123.500 122.820 -0.071 0.000 1.984 295 A HA 0.129 4.440 4.320 -0.014 0.000 0.214 295 A C 0.832 178.352 177.584 -0.107 0.000 1.173 295 A CA 0.005 51.999 52.037 -0.073 0.000 0.673 295 A CB -0.073 18.893 19.000 -0.055 0.000 0.830 295 A HN 0.113 nan 8.150 nan 0.000 0.453 296 L N 0.819 121.947 121.223 -0.158 0.000 2.499 296 L HA -0.017 4.315 4.340 -0.014 0.000 0.273 296 L C 1.184 177.962 176.870 -0.153 0.000 1.195 296 L CA -0.002 54.741 54.840 -0.161 0.000 0.882 296 L CB 0.529 42.470 42.059 -0.196 0.000 1.133 296 L HN 0.477 nan 8.230 nan 0.000 0.483 297 Q N 1.219 120.957 119.800 -0.104 0.000 2.378 297 Q HA 0.123 4.454 4.340 -0.014 0.000 0.216 297 Q C -0.236 175.722 176.000 -0.070 0.000 0.892 297 Q CA 0.187 55.941 55.803 -0.083 0.000 0.931 297 Q CB 0.828 29.531 28.738 -0.059 0.000 1.086 297 Q HN 0.549 nan 8.270 nan 0.000 0.528 298 E N 0.955 121.116 120.200 -0.066 0.000 2.191 298 E HA 0.060 4.402 4.350 -0.014 0.000 0.278 298 E C 0.768 177.342 176.600 -0.043 0.000 0.972 298 E CA 0.023 56.396 56.400 -0.045 0.000 0.804 298 E CB 1.826 31.506 29.700 -0.033 0.000 1.110 298 E HN 0.167 nan 8.360 nan 0.000 0.394 299 T N -0.396 114.141 114.554 -0.028 0.000 2.665 299 T HA -0.245 4.096 4.350 -0.014 0.000 0.268 299 T C 1.812 176.516 174.700 0.006 0.000 1.035 299 T CA 2.056 64.148 62.100 -0.014 0.000 1.151 299 T CB -0.292 68.571 68.868 -0.009 0.000 0.862 299 T HN 0.394 nan 8.240 nan 0.000 0.438 300 S N 1.745 117.450 115.700 0.008 0.000 2.400 300 S HA -0.172 4.289 4.470 -0.014 0.000 0.232 300 S C 1.760 176.381 174.600 0.036 0.000 1.025 300 S CA 1.329 59.544 58.200 0.026 0.000 0.993 300 S CB -0.650 62.566 63.200 0.026 0.000 0.808 300 S HN 0.512 nan 8.310 nan 0.000 0.478 301 D N 1.550 121.960 120.400 0.016 0.000 2.149 301 D HA 0.034 4.665 4.640 -0.014 0.000 0.201 301 D C 2.343 178.687 176.300 0.073 0.000 0.972 301 D CA 0.807 54.820 54.000 0.022 0.000 0.835 301 D CB -0.232 40.553 40.800 -0.023 0.000 0.966 301 D HN 0.460 nan 8.370 nan 0.000 0.476 302 R N 0.480 121.006 120.500 0.044 0.000 2.073 302 R HA -0.058 4.274 4.340 -0.014 0.000 0.234 302 R C 2.432 178.889 176.300 0.262 0.000 1.134 302 R CA 0.728 56.901 56.100 0.122 0.000 0.952 302 R CB -0.467 29.808 30.300 -0.042 0.000 0.850 302 R HN 0.071 nan 8.270 nan 0.000 0.433 303 V N 0.591 120.598 119.914 0.155 0.000 2.343 303 V HA -0.233 3.879 4.120 -0.014 0.000 0.247 303 V C 2.231 178.408 176.094 0.137 0.000 1.051 303 V CA 1.865 64.242 62.300 0.128 0.000 1.036 303 V CB -0.374 31.482 31.823 0.055 0.000 0.654 303 V HN 0.289 nan 8.190 nan 0.000 0.451 304 S N -1.264 114.519 115.700 0.137 0.000 2.368 304 S HA -0.200 4.262 4.470 -0.014 0.000 0.225 304 S C 1.898 176.612 174.600 0.191 0.000 1.030 304 S CA 1.653 59.934 58.200 0.136 0.000 0.999 304 S CB -0.408 62.854 63.200 0.103 0.000 0.844 304 S HN 0.688 nan 8.310 nan 0.000 0.459 305 Y N 2.377 122.727 120.300 0.083 0.000 2.181 305 Y HA -0.026 4.516 4.550 -0.014 0.000 0.288 305 Y C 1.805 177.758 175.900 0.088 0.000 1.146 305 Y CA 1.008 59.163 58.100 0.091 0.000 1.164 305 Y CB -0.708 37.834 38.460 0.137 0.000 0.982 305 Y HN 0.161 nan 8.280 nan 0.000 0.515 306 L N 0.052 121.292 121.223 0.028 0.000 2.046 306 L HA -0.231 4.101 4.340 -0.014 0.000 0.208 306 L C 2.825 179.664 176.870 -0.051 0.000 1.077 306 L CA 1.730 56.509 54.840 -0.102 0.000 0.747 306 L CB -0.694 41.373 42.059 0.013 0.000 0.896 306 L HN 0.128 nan 8.230 nan 0.000 0.432 307 R N 1.025 121.548 120.500 0.038 0.000 2.083 307 R HA -0.192 4.140 4.340 -0.014 0.000 0.237 307 R C 2.189 178.497 176.300 0.013 0.000 1.137 307 R CA 1.858 57.987 56.100 0.049 0.000 0.951 307 R CB -0.387 29.965 30.300 0.086 0.000 0.851 307 R HN 0.327 nan 8.270 nan 0.000 0.434 308 A N 1.507 124.343 122.820 0.027 0.000 1.877 308 A HA -0.110 4.201 4.320 -0.014 0.000 0.216 308 A C 2.505 180.071 177.584 -0.031 0.000 1.186 308 A CA 1.375 53.427 52.037 0.025 0.000 0.620 308 A CB -0.561 18.493 19.000 0.091 0.000 0.822 308 A HN 0.357 nan 8.150 nan 0.000 0.443 309 L N -0.865 120.289 121.223 -0.114 0.000 2.017 309 L HA -0.189 4.143 4.340 -0.014 0.000 0.208 309 L C 3.123 179.910 176.870 -0.138 0.000 1.073 309 L CA 1.110 55.850 54.840 -0.167 0.000 0.745 309 L CB -0.634 41.225 42.059 -0.334 0.000 0.894 309 L HN 0.439 nan 8.230 nan 0.000 0.432 310 A N 0.298 123.040 122.820 -0.131 0.000 1.877 310 A HA -0.180 4.131 4.320 -0.014 0.000 0.216 310 A C 2.232 179.752 177.584 -0.106 0.000 1.186 310 A CA 1.543 53.499 52.037 -0.135 0.000 0.620 310 A CB -0.670 18.274 19.000 -0.094 0.000 0.822 310 A HN 0.344 nan 8.150 nan 0.000 0.443 311 I N -0.384 120.151 120.570 -0.058 0.000 2.226 311 I HA -0.202 3.960 4.170 -0.014 0.000 0.245 311 I C 2.688 178.783 176.117 -0.038 0.000 1.100 311 I CA 1.086 62.365 61.300 -0.035 0.000 1.374 311 I CB -0.596 37.396 38.000 -0.013 0.000 1.057 311 I HN 0.417 nan 8.210 nan 0.000 0.413 312 G N 0.111 108.886 108.800 -0.041 0.000 2.440 312 G HA2 -0.234 3.717 3.960 -0.014 0.000 0.218 312 G HA3 -0.234 3.717 3.960 -0.014 0.000 0.218 312 G C 1.643 176.517 174.900 -0.044 0.000 1.154 312 G CA 1.428 46.508 45.100 -0.033 0.000 0.767 312 G HN 0.281 nan 8.290 nan 0.000 0.552 313 T N 1.268 115.772 114.554 -0.084 0.000 2.777 313 T HA -0.007 4.335 4.350 -0.014 0.000 0.266 313 T C 2.419 177.077 174.700 -0.070 0.000 1.040 313 T CA 0.856 62.893 62.100 -0.104 0.000 1.141 313 T CB -0.183 68.543 68.868 -0.237 0.000 0.868 313 T HN 0.153 nan 8.240 nan 0.000 0.444 314 L N 0.168 121.343 121.223 -0.080 0.000 2.141 314 L HA 0.025 4.356 4.340 -0.014 0.000 0.209 314 L C 2.417 179.301 176.870 0.024 0.000 1.094 314 L CA 0.938 55.768 54.840 -0.016 0.000 0.763 314 L CB -0.534 41.513 42.059 -0.019 0.000 0.908 314 L HN 0.266 nan 8.230 nan 0.000 0.437 315 I N 0.031 120.606 120.570 0.007 0.000 2.179 315 I HA -0.320 3.842 4.170 -0.014 0.000 0.242 315 I C 2.133 178.262 176.117 0.020 0.000 1.088 315 I CA 1.677 62.985 61.300 0.014 0.000 1.357 315 I CB -0.388 37.613 38.000 0.001 0.000 1.051 315 I HN 0.356 nan 8.210 nan 0.000 0.409 316 N N 0.157 118.865 118.700 0.015 0.000 2.069 316 N HA -0.262 4.470 4.740 -0.014 0.000 0.191 316 N C 1.892 177.429 175.510 0.044 0.000 1.031 316 N CA 1.281 54.343 53.050 0.019 0.000 0.852 316 N CB -0.060 38.435 38.487 0.014 0.000 1.018 316 N HN 0.371 nan 8.380 nan 0.000 0.423 317 E N 0.651 120.894 120.200 0.072 0.000 2.072 317 E HA -0.112 4.229 4.350 -0.014 0.000 0.191 317 E C 1.640 178.307 176.600 0.112 0.000 0.985 317 E CA 0.895 57.361 56.400 0.109 0.000 0.801 317 E CB 0.139 29.946 29.700 0.178 0.000 0.750 317 E HN 0.185 nan 8.360 nan 0.000 0.452 318 S N 0.059 115.823 115.700 0.106 0.000 2.399 318 S HA -0.130 4.332 4.470 -0.014 0.000 0.231 318 S C 1.983 176.661 174.600 0.131 0.000 1.022 318 S CA 1.026 59.302 58.200 0.127 0.000 0.983 318 S CB -0.081 63.184 63.200 0.109 0.000 0.803 318 S HN 0.151 nan 8.310 nan 0.000 0.480 319 V N 2.440 122.402 119.914 0.080 0.000 2.307 319 V HA -0.173 3.939 4.120 -0.014 0.000 0.245 319 V C 2.082 178.235 176.094 0.099 0.000 1.045 319 V CA 1.790 64.127 62.300 0.062 0.000 1.024 319 V CB -0.644 31.182 31.823 0.005 0.000 0.651 319 V HN 0.401 nan 8.190 nan 0.000 0.449 320 D N -0.173 120.268 120.400 0.069 0.000 2.117 320 D HA -0.139 4.493 4.640 -0.014 0.000 0.197 320 D C 2.252 178.587 176.300 0.057 0.000 0.987 320 D CA 1.853 55.879 54.000 0.045 0.000 0.829 320 D CB -0.454 40.364 40.800 0.029 0.000 0.961 320 D HN 0.388 nan 8.370 nan 0.000 0.460 321 T N 0.626 115.249 114.554 0.114 0.000 2.746 321 T HA -0.151 4.191 4.350 -0.014 0.000 0.267 321 T C 1.705 176.491 174.700 0.144 0.000 1.039 321 T CA 0.631 62.831 62.100 0.167 0.000 1.142 321 T CB -0.433 68.573 68.868 0.230 0.000 0.866 321 T HN 0.131 nan 8.240 nan 0.000 0.444 322 F N 1.558 121.508 119.950 -0.001 0.000 2.102 322 F HA -0.100 4.418 4.527 -0.014 0.000 0.298 322 F C 2.128 177.881 175.800 -0.079 0.000 1.105 322 F CA 1.205 59.169 58.000 -0.059 0.000 1.239 322 F CB -0.226 38.770 39.000 -0.006 0.000 0.991 322 F HN -0.003 nan 8.300 nan 0.000 0.474 323 M N 0.327 120.005 119.600 0.130 0.000 2.229 323 M HA -0.152 4.320 4.480 -0.014 0.000 0.264 323 M C 2.147 178.351 176.300 -0.160 0.000 1.063 323 M CA 1.347 56.648 55.300 0.001 0.000 1.114 323 M CB -1.291 31.323 32.600 0.024 0.000 1.387 323 M HN 0.199 nan 8.290 nan 0.000 0.420 324 K N -0.218 120.056 120.400 -0.211 0.000 2.097 324 K HA -0.165 4.146 4.320 -0.014 0.000 0.205 324 K C 0.759 176.998 176.600 -0.603 0.000 1.050 324 K CA 1.385 57.428 56.287 -0.406 0.000 0.938 324 K CB 0.102 32.302 32.500 -0.499 0.000 0.718 324 K HN 0.267 nan 8.250 nan 0.000 0.442 325 Y N 0.433 120.522 120.300 -0.351 0.000 2.555 325 Y HA 0.168 4.710 4.550 -0.014 0.000 0.259 325 Y C 1.577 177.129 175.900 -0.582 0.000 1.179 325 Y CA -0.382 57.424 58.100 -0.490 0.000 1.230 325 Y CB 0.450 38.384 38.460 -0.876 0.000 1.146 325 Y HN 0.119 nan 8.280 nan 0.000 0.526 326 E N 1.821 121.770 120.200 -0.418 0.000 2.130 326 E HA -0.272 4.070 4.350 -0.014 0.000 0.196 326 E C 1.515 178.006 176.600 -0.182 0.000 0.998 326 E CA 1.997 58.147 56.400 -0.417 0.000 0.806 326 E CB 0.255 29.848 29.700 -0.179 0.000 0.738 326 E HN 0.816 nan 8.360 nan 0.000 0.459 327 E N 0.243 120.385 120.200 -0.098 0.000 2.031 327 E HA -0.213 4.129 4.350 -0.014 0.000 0.193 327 E C 2.033 178.616 176.600 -0.027 0.000 0.994 327 E CA 1.288 57.678 56.400 -0.018 0.000 0.800 327 E CB -0.473 29.222 29.700 -0.008 0.000 0.752 327 E HN 0.303 nan 8.360 nan 0.000 0.447 328 E N 0.787 120.968 120.200 -0.032 0.000 2.072 328 E HA -0.124 4.218 4.350 -0.014 0.000 0.191 328 E C 2.260 178.850 176.600 -0.016 0.000 0.985 328 E CA 1.097 57.512 56.400 0.024 0.000 0.801 328 E CB -0.150 29.631 29.700 0.135 0.000 0.750 328 E HN 0.355 nan 8.360 nan 0.000 0.452 329 I N 0.678 121.143 120.570 -0.174 0.000 2.226 329 I HA -0.254 3.908 4.170 -0.014 0.000 0.245 329 I C 2.328 178.402 176.117 -0.072 0.000 1.100 329 I CA 0.605 61.790 61.300 -0.192 0.000 1.374 329 I CB -0.100 37.593 38.000 -0.513 0.000 1.057 329 I HN 0.140 nan 8.210 nan 0.000 0.413 330 L N 0.765 121.930 121.223 -0.097 0.000 2.217 330 L HA -0.035 4.296 4.340 -0.014 0.000 0.211 330 L C 2.331 179.166 176.870 -0.059 0.000 1.107 330 L CA 1.660 56.434 54.840 -0.109 0.000 0.783 330 L CB -0.624 41.390 42.059 -0.075 0.000 0.919 330 L HN 0.160 nan 8.230 nan 0.000 0.442 331 A N -1.551 121.261 122.820 -0.014 0.000 2.132 331 A HA 0.411 4.722 4.320 -0.014 0.000 0.213 331 A C 1.694 179.301 177.584 0.039 0.000 1.154 331 A CA 0.616 52.660 52.037 0.013 0.000 0.753 331 A CB -0.508 18.508 19.000 0.026 0.000 0.826 331 A HN 0.627 nan 8.150 nan 0.000 0.469 332 G N -0.866 107.971 108.800 0.062 0.000 2.137 332 G HA2 -0.284 3.668 3.960 -0.014 0.000 0.237 332 G HA3 -0.284 3.668 3.960 -0.014 0.000 0.237 332 G C 0.806 175.774 174.900 0.114 0.000 1.002 332 G CA 1.397 46.561 45.100 0.107 0.000 0.702 332 G HN 1.260 nan 8.290 nan 0.000 0.515 333 T N -2.985 111.635 114.554 0.111 0.000 3.022 333 T HA 0.428 4.769 4.350 -0.014 0.000 0.250 333 T C 0.912 175.688 174.700 0.127 0.000 1.060 333 T CA 0.126 62.285 62.100 0.099 0.000 1.013 333 T CB 0.267 69.182 68.868 0.078 0.000 0.982 333 T HN 0.640 nan 8.240 nan 0.000 0.508 334 F N 3.708 123.640 119.950 -0.030 0.000 2.571 334 F HA 0.226 4.745 4.527 -0.014 0.000 0.384 334 F C 0.374 176.166 175.800 -0.013 0.000 1.058 334 F CA -1.141 56.801 58.000 -0.097 0.000 1.200 334 F CB 0.404 39.256 39.000 -0.247 0.000 1.077 334 F HN 0.100 nan 8.300 nan 0.000 0.558 335 D N 5.170 125.324 120.400 -0.409 0.000 2.388 335 D HA 0.014 4.646 4.640 -0.014 0.000 0.221 335 D C 0.307 176.395 176.300 -0.354 0.000 1.133 335 D CA 0.358 54.196 54.000 -0.270 0.000 0.831 335 D CB 0.397 41.090 40.800 -0.179 0.000 0.962 335 D HN 0.669 nan 8.370 nan 0.000 0.502 336 Q N -0.662 118.734 119.800 -0.674 0.000 2.943 336 Q HA 0.468 4.800 4.340 -0.014 0.000 0.328 336 Q C -0.425 175.486 176.000 -0.149 0.000 0.934 336 Q CA -0.849 54.707 55.803 -0.413 0.000 0.782 336 Q CB 0.967 29.424 28.738 -0.468 0.000 1.470 336 Q HN -0.059 nan 8.270 nan 0.000 0.503 337 S N -0.560 115.162 115.700 0.037 0.000 2.707 337 S HA 0.415 4.876 4.470 -0.014 0.000 0.276 337 S C 1.164 175.963 174.600 0.331 0.000 1.179 337 S CA -0.821 57.545 58.200 0.277 0.000 0.992 337 S CB 0.511 63.818 63.200 0.179 0.000 1.030 337 S HN 0.626 nan 8.310 nan 0.000 0.554 338 L N 0.320 121.774 121.223 0.386 0.000 2.056 338 L HA -0.031 4.301 4.340 -0.014 0.000 0.207 338 L C 2.473 179.477 176.870 0.224 0.000 1.078 338 L CA 1.271 56.303 54.840 0.320 0.000 0.749 338 L CB -0.912 41.327 42.059 0.301 0.000 0.901 338 L HN 0.831 nan 8.230 nan 0.000 0.433 339 I N -2.783 117.897 120.570 0.183 0.000 2.493 339 I HA -0.179 3.982 4.170 -0.014 0.000 0.254 339 I C 1.780 177.965 176.117 0.113 0.000 1.160 339 I CA 1.414 62.799 61.300 0.141 0.000 1.445 339 I CB -0.728 37.345 38.000 0.120 0.000 1.086 339 I HN 0.050 nan 8.210 nan 0.000 0.433 340 D N 1.772 122.230 120.400 0.095 0.000 2.182 340 D HA -0.139 4.493 4.640 -0.014 0.000 0.201 340 D C 1.785 178.111 176.300 0.043 0.000 0.986 340 D CA 1.081 55.107 54.000 0.043 0.000 0.847 340 D CB -0.132 40.661 40.800 -0.012 0.000 0.942 340 D HN 0.407 nan 8.370 nan 0.000 0.467 341 K N 0.476 120.927 120.400 0.085 0.000 2.444 341 K HA 0.077 4.389 4.320 -0.014 0.000 0.193 341 K C 0.707 177.374 176.600 0.112 0.000 1.024 341 K CA -0.089 56.260 56.287 0.103 0.000 1.077 341 K CB 0.183 32.789 32.500 0.177 0.000 0.833 341 K HN -0.061 nan 8.250 nan 0.000 0.517 342 S N 1.746 117.514 115.700 0.113 0.000 2.563 342 S HA 0.014 4.476 4.470 -0.014 0.000 0.284 342 S C 1.027 175.652 174.600 0.042 0.000 1.331 342 S CA -0.270 58.004 58.200 0.122 0.000 1.047 342 S CB 0.393 63.697 63.200 0.174 0.000 0.859 342 S HN 0.188 nan 8.310 nan 0.000 0.514 343 N N 2.276 120.940 118.700 -0.061 0.000 2.467 343 N HA 0.035 4.767 4.740 -0.014 0.000 0.184 343 N C -0.259 175.007 175.510 -0.407 0.000 1.106 343 N CA 0.639 53.522 53.050 -0.278 0.000 0.892 343 N CB -0.022 38.199 38.487 -0.445 0.000 0.969 343 N HN 0.684 nan 8.380 nan 0.000 0.454 344 Y N 0.208 120.516 120.300 0.013 0.000 2.681 344 Y HA 0.261 4.802 4.550 -0.014 0.000 0.267 344 Y C 1.940 177.839 175.900 -0.002 0.000 1.166 344 Y CA -0.461 57.640 58.100 0.001 0.000 1.209 344 Y CB -0.035 38.423 38.460 -0.005 0.000 1.161 344 Y HN -0.015 nan 8.280 nan 0.000 0.534 345 Q N 1.244 121.102 119.800 0.097 0.000 2.152 345 Q HA -0.263 4.069 4.340 -0.014 0.000 0.206 345 Q C 2.252 178.279 176.000 0.045 0.000 0.985 345 Q CA 1.895 57.737 55.803 0.065 0.000 0.863 345 Q CB 0.055 28.815 28.738 0.036 0.000 0.904 345 Q HN 0.622 nan 8.270 nan 0.000 0.422 346 A N 0.475 123.317 122.820 0.037 0.000 1.858 346 A HA -0.244 4.068 4.320 -0.014 0.000 0.216 346 A C 1.975 179.572 177.584 0.021 0.000 1.190 346 A CA 1.608 53.659 52.037 0.023 0.000 0.617 346 A CB -0.739 18.271 19.000 0.016 0.000 0.827 346 A HN 0.531 nan 8.150 nan 0.000 0.443 347 Q N -0.682 119.143 119.800 0.042 0.000 2.124 347 Q HA -0.116 4.215 4.340 -0.014 0.000 0.202 347 Q C 2.016 177.996 176.000 -0.033 0.000 0.977 347 Q CA 1.360 57.169 55.803 0.010 0.000 0.850 347 Q CB -0.221 28.541 28.738 0.040 0.000 0.901 347 Q HN 0.762 nan 8.270 nan 0.000 0.429 348 I N -0.178 120.395 120.570 0.005 0.000 2.226 348 I HA -0.264 3.898 4.170 -0.014 0.000 0.245 348 I C 2.143 178.245 176.117 -0.025 0.000 1.100 348 I CA 1.238 62.529 61.300 -0.015 0.000 1.374 348 I CB -0.287 37.734 38.000 0.034 0.000 1.057 348 I HN 0.168 nan 8.210 nan 0.000 0.413 349 T N -0.091 114.460 114.554 -0.006 0.000 2.777 349 T HA -0.159 4.182 4.350 -0.014 0.000 0.266 349 T C 1.521 176.211 174.700 -0.018 0.000 1.040 349 T CA 1.341 63.438 62.100 -0.004 0.000 1.141 349 T CB -0.264 68.607 68.868 0.005 0.000 0.868 349 T HN 0.307 nan 8.240 nan 0.000 0.444 350 D N 0.907 121.288 120.400 -0.033 0.000 2.144 350 D HA 0.010 4.641 4.640 -0.014 0.000 0.200 350 D C 2.058 178.304 176.300 -0.089 0.000 0.978 350 D CA 0.746 54.722 54.000 -0.040 0.000 0.833 350 D CB -0.179 40.599 40.800 -0.037 0.000 0.961 350 D HN 0.386 nan 8.370 nan 0.000 0.470 351 I N 0.686 121.146 120.570 -0.183 0.000 2.202 351 I HA -0.193 3.969 4.170 -0.014 0.000 0.242 351 I C 2.450 178.484 176.117 -0.138 0.000 1.091 351 I CA 0.639 61.719 61.300 -0.367 0.000 1.368 351 I CB -0.089 37.582 38.000 -0.548 0.000 1.058 351 I HN -0.077 nan 8.210 nan 0.000 0.410 352 I N 0.946 121.490 120.570 -0.044 0.000 2.226 352 I HA -0.289 3.873 4.170 -0.014 0.000 0.245 352 I C 2.170 178.337 176.117 0.083 0.000 1.100 352 I CA 1.249 62.579 61.300 0.051 0.000 1.374 352 I CB -0.497 37.529 38.000 0.044 0.000 1.057 352 I HN 0.327 nan 8.210 nan 0.000 0.413 353 N N 0.682 119.411 118.700 0.049 0.000 2.188 353 N HA -0.149 4.582 4.740 -0.014 0.000 0.184 353 N C 1.837 177.401 175.510 0.092 0.000 1.018 353 N CA 1.087 54.176 53.050 0.065 0.000 0.858 353 N CB -0.300 38.211 38.487 0.040 0.000 0.989 353 N HN 0.225 nan 8.380 nan 0.000 0.426 354 L N 1.121 122.397 121.223 0.089 0.000 2.141 354 L HA 0.043 4.375 4.340 -0.014 0.000 0.209 354 L C 2.061 179.034 176.870 0.171 0.000 1.094 354 L CA 1.376 56.295 54.840 0.132 0.000 0.763 354 L CB -0.653 41.509 42.059 0.173 0.000 0.908 354 L HN -0.044 nan 8.230 nan 0.000 0.437 355 S N -0.334 115.487 115.700 0.202 0.000 2.368 355 S HA -0.086 4.375 4.470 -0.014 0.000 0.224 355 S C 1.963 176.706 174.600 0.239 0.000 1.029 355 S CA 1.599 59.930 58.200 0.218 0.000 0.988 355 S CB -0.348 63.027 63.200 0.293 0.000 0.838 355 S HN 0.466 nan 8.310 nan 0.000 0.462 356 I N 1.439 122.199 120.570 0.317 0.000 2.226 356 I HA -0.211 3.950 4.170 -0.014 0.000 0.245 356 I C 2.720 178.964 176.117 0.213 0.000 1.100 356 I CA 1.375 62.888 61.300 0.354 0.000 1.374 356 I CB -0.342 37.778 38.000 0.200 0.000 1.057 356 I HN 0.410 nan 8.210 nan 0.000 0.413 357 E N 1.002 121.288 120.200 0.144 0.000 2.015 357 E HA -0.211 4.131 4.350 -0.014 0.000 0.191 357 E C 2.304 178.949 176.600 0.076 0.000 0.991 357 E CA 1.073 57.533 56.400 0.099 0.000 0.802 357 E CB 0.159 29.909 29.700 0.084 0.000 0.759 357 E HN 0.262 nan 8.360 nan 0.000 0.447 358 R N -0.109 120.431 120.500 0.068 0.000 2.173 358 R HA 0.141 4.472 4.340 -0.014 0.000 0.208 358 R C 2.200 178.491 176.300 -0.015 0.000 1.035 358 R CA 0.497 56.616 56.100 0.032 0.000 1.004 358 R CB -0.127 30.196 30.300 0.038 0.000 0.917 358 R HN 0.372 nan 8.270 nan 0.000 0.462 359 I N -1.202 119.330 120.570 -0.064 0.000 2.834 359 I HA -0.081 4.081 4.170 -0.014 0.000 0.239 359 I C 1.610 177.584 176.117 -0.239 0.000 1.073 359 I CA 0.465 61.630 61.300 -0.225 0.000 1.459 359 I CB -0.444 37.280 38.000 -0.459 0.000 1.288 359 I HN -0.093 nan 8.210 nan 0.000 0.455 360 Y N 1.330 121.666 120.300 0.060 0.000 2.333 360 Y HA -0.110 4.432 4.550 -0.014 0.000 0.290 360 Y C 1.951 177.881 175.900 0.050 0.000 1.144 360 Y CA 0.872 59.005 58.100 0.055 0.000 1.228 360 Y CB -0.650 37.846 38.460 0.060 0.000 0.985 360 Y HN 0.253 nan 8.280 nan 0.000 0.542 361 N N -0.179 118.611 118.700 0.150 0.000 2.270 361 N HA 0.016 4.747 4.740 -0.014 0.000 0.198 361 N C 0.222 175.768 175.510 0.060 0.000 1.117 361 N CA 0.405 53.516 53.050 0.102 0.000 0.845 361 N CB -0.049 38.491 38.487 0.089 0.000 0.980 361 N HN 0.222 nan 8.380 nan 0.000 0.486 362 S N 0.002 115.725 115.700 0.038 0.000 2.579 362 S HA 0.122 4.583 4.470 -0.014 0.000 0.275 362 S C 1.416 176.030 174.600 0.025 0.000 1.345 362 S CA -0.573 57.637 58.200 0.017 0.000 1.031 362 S CB 1.931 65.125 63.200 -0.010 0.000 0.892 362 S HN 0.239 nan 8.310 nan 0.000 0.529 363 R N 0.913 121.424 120.500 0.018 0.000 2.096 363 R HA -0.145 4.187 4.340 -0.014 0.000 0.235 363 R C 1.619 177.932 176.300 0.021 0.000 1.127 363 R CA 1.926 58.037 56.100 0.019 0.000 0.968 363 R CB -0.437 29.871 30.300 0.013 0.000 0.861 363 R HN 0.813 nan 8.270 nan 0.000 0.440 364 E N -0.127 120.082 120.200 0.016 0.000 2.077 364 E HA -0.142 4.199 4.350 -0.014 0.000 0.193 364 E C 1.935 178.556 176.600 0.034 0.000 0.989 364 E CA 1.441 57.852 56.400 0.018 0.000 0.800 364 E CB -0.130 29.573 29.700 0.006 0.000 0.746 364 E HN 0.127 nan 8.360 nan 0.000 0.452 365 V N 0.706 120.641 119.914 0.036 0.000 2.307 365 V HA -0.205 3.907 4.120 -0.014 0.000 0.245 365 V C 2.157 178.303 176.094 0.087 0.000 1.045 365 V CA 1.437 63.778 62.300 0.069 0.000 1.024 365 V CB -0.395 31.471 31.823 0.071 0.000 0.651 365 V HN 0.252 nan 8.190 nan 0.000 0.449 366 I N 0.042 120.654 120.570 0.070 0.000 2.208 366 I HA -0.266 3.895 4.170 -0.014 0.000 0.245 366 I C 2.543 178.683 176.117 0.040 0.000 1.097 366 I CA 1.726 63.062 61.300 0.060 0.000 1.363 366 I CB -0.442 37.584 38.000 0.044 0.000 1.051 366 I HN 0.412 nan 8.210 nan 0.000 0.413 367 E N 0.754 120.973 120.200 0.031 0.000 2.077 367 E HA -0.278 4.064 4.350 -0.014 0.000 0.193 367 E C 2.139 178.749 176.600 0.017 0.000 0.989 367 E CA 1.159 57.569 56.400 0.017 0.000 0.800 367 E CB -0.115 29.597 29.700 0.019 0.000 0.746 367 E HN 0.397 nan 8.360 nan 0.000 0.452 368 K N 1.315 121.746 120.400 0.052 0.000 2.025 368 K HA -0.191 4.120 4.320 -0.014 0.000 0.207 368 K C 1.902 178.515 176.600 0.023 0.000 1.049 368 K CA 1.452 57.792 56.287 0.089 0.000 0.933 368 K CB 0.103 32.704 32.500 0.169 0.000 0.714 368 K HN 0.048 nan 8.250 nan 0.000 0.438 369 E N 0.538 120.778 120.200 0.067 0.000 2.077 369 E HA -0.186 4.155 4.350 -0.014 0.000 0.193 369 E C 2.078 178.679 176.600 0.003 0.000 0.989 369 E CA 1.389 57.817 56.400 0.048 0.000 0.800 369 E CB -0.103 29.684 29.700 0.145 0.000 0.746 369 E HN 0.357 nan 8.360 nan 0.000 0.452 370 I N 1.105 121.671 120.570 -0.006 0.000 2.179 370 I HA -0.279 3.883 4.170 -0.014 0.000 0.242 370 I C 2.563 178.627 176.117 -0.088 0.000 1.088 370 I CA 1.007 62.284 61.300 -0.038 0.000 1.357 370 I CB -0.324 37.644 38.000 -0.054 0.000 1.051 370 I HN 0.098 nan 8.210 nan 0.000 0.409 371 A N 0.860 123.593 122.820 -0.144 0.000 1.933 371 A HA -0.138 4.174 4.320 -0.014 0.000 0.218 371 A C 2.423 179.744 177.584 -0.439 0.000 1.175 371 A CA 1.839 53.750 52.037 -0.210 0.000 0.628 371 A CB -1.427 17.488 19.000 -0.143 0.000 0.814 371 A HN 0.479 nan 8.150 nan 0.000 0.444 372 G N -1.781 106.540 108.800 -0.797 0.000 2.442 372 G HA2 -0.255 3.696 3.960 -0.014 0.000 0.219 372 G HA3 -0.255 3.696 3.960 -0.014 0.000 0.219 372 G C 1.454 175.918 174.900 -0.726 0.000 1.141 372 G CA 1.225 45.346 45.100 -1.633 0.000 0.763 372 G HN 0.538 nan 8.290 nan 0.000 0.554 373 Y N 0.517 120.543 120.300 -0.456 0.000 2.145 373 Y HA -0.078 4.463 4.550 -0.016 0.000 0.286 373 Y C 2.867 178.644 175.900 -0.205 0.000 1.145 373 Y CA 1.764 59.722 58.100 -0.235 0.000 1.148 373 Y CB -0.100 38.278 38.460 -0.137 0.000 0.981 373 Y HN 0.252 nan 8.280 nan 0.000 0.507 374 E N 0.476 120.640 120.200 -0.059 0.000 2.051 374 E HA -0.168 4.174 4.350 -0.014 0.000 0.192 374 E C 2.009 178.465 176.600 -0.240 0.000 0.991 374 E CA 1.539 57.889 56.400 -0.083 0.000 0.799 374 E CB -0.514 29.145 29.700 -0.068 0.000 0.748 374 E HN 0.491 nan 8.360 nan 0.000 0.449 375 I N 0.070 120.323 120.570 -0.529 0.000 2.142 375 I HA -0.292 3.870 4.170 -0.014 0.000 0.240 375 I C 2.343 178.309 176.117 -0.251 0.000 1.078 375 I CA 1.056 61.937 61.300 -0.697 0.000 1.343 375 I CB -0.319 37.338 38.000 -0.572 0.000 1.046 375 I HN 0.146 nan 8.210 nan 0.000 0.405 376 L N -0.159 120.946 121.223 -0.197 0.000 2.056 376 L HA -0.175 4.157 4.340 -0.014 0.000 0.207 376 L C 2.698 179.453 176.870 -0.191 0.000 1.078 376 L CA 1.161 55.912 54.840 -0.149 0.000 0.749 376 L CB -0.561 41.410 42.059 -0.145 0.000 0.901 376 L HN 0.181 nan 8.230 nan 0.000 0.433 377 S N -0.812 114.810 115.700 -0.130 0.000 2.368 377 S HA -0.175 4.287 4.470 -0.014 0.000 0.225 377 S C 2.014 176.567 174.600 -0.077 0.000 1.030 377 S CA 1.826 59.982 58.200 -0.073 0.000 0.999 377 S CB -0.316 62.942 63.200 0.096 0.000 0.844 377 S HN 0.434 nan 8.310 nan 0.000 0.459 378 T N 2.854 117.416 114.554 0.013 0.000 2.737 378 T HA 0.063 4.404 4.350 -0.014 0.000 0.265 378 T C 1.780 176.479 174.700 -0.001 0.000 1.038 378 T CA 0.946 63.098 62.100 0.087 0.000 1.144 378 T CB -0.425 68.642 68.868 0.332 0.000 0.866 378 T HN 0.237 nan 8.240 nan 0.000 0.434 379 L N 0.411 121.619 121.223 -0.024 0.000 2.046 379 L HA -0.053 4.278 4.340 -0.014 0.000 0.208 379 L C 2.498 179.252 176.870 -0.193 0.000 1.077 379 L CA 1.115 55.913 54.840 -0.070 0.000 0.747 379 L CB -0.624 41.403 42.059 -0.053 0.000 0.896 379 L HN 0.244 nan 8.230 nan 0.000 0.432 380 L N -0.392 120.600 121.223 -0.384 0.000 2.017 380 L HA -0.241 4.090 4.340 -0.014 0.000 0.208 380 L C 2.647 179.186 176.870 -0.552 0.000 1.073 380 L CA 1.456 55.895 54.840 -0.668 0.000 0.745 380 L CB -0.468 40.734 42.059 -1.427 0.000 0.894 380 L HN 0.327 nan 8.230 nan 0.000 0.432 381 E N 0.222 120.178 120.200 -0.407 0.000 2.077 381 E HA -0.244 4.098 4.350 -0.014 0.000 0.193 381 E C 2.206 178.721 176.600 -0.141 0.000 0.989 381 E CA 1.168 57.526 56.400 -0.070 0.000 0.800 381 E CB -0.010 29.715 29.700 0.042 0.000 0.746 381 E HN 0.455 nan 8.360 nan 0.000 0.452 382 A N 1.187 123.948 122.820 -0.098 0.000 1.972 382 A HA -0.161 4.151 4.320 -0.014 0.000 0.219 382 A C 2.128 179.680 177.584 -0.054 0.000 1.169 382 A CA 1.255 53.261 52.037 -0.052 0.000 0.635 382 A CB -0.366 18.617 19.000 -0.028 0.000 0.810 382 A HN 0.169 nan 8.150 nan 0.000 0.446 383 R N -1.120 119.340 120.500 -0.065 0.000 2.093 383 R HA -0.064 4.268 4.340 -0.014 0.000 0.224 383 R C 2.165 178.488 176.300 0.038 0.000 1.101 383 R CA 1.402 57.483 56.100 -0.032 0.000 0.979 383 R CB -0.656 29.613 30.300 -0.051 0.000 0.877 383 R HN 0.591 nan 8.270 nan 0.000 0.441 384 C N 0.216 119.573 119.300 0.095 0.000 2.457 384 C HA 0.032 4.483 4.460 -0.014 0.000 0.278 384 C C 2.596 177.744 174.990 0.262 0.000 1.309 384 C CA 0.376 59.573 59.018 0.298 0.000 1.735 384 C CB -0.744 27.366 27.740 0.617 0.000 1.992 384 C HN 0.436 nan 8.230 nan 0.000 0.493 385 R N 1.042 121.556 120.500 0.023 0.000 2.092 385 R HA -0.057 4.274 4.340 -0.014 0.000 0.231 385 R C 2.354 178.708 176.300 0.091 0.000 1.119 385 R CA 1.477 57.586 56.100 0.015 0.000 0.970 385 R CB -0.374 29.853 30.300 -0.121 0.000 0.864 385 R HN 0.534 nan 8.270 nan 0.000 0.440 386 A N 1.017 123.873 122.820 0.060 0.000 1.969 386 A HA -0.121 4.190 4.320 -0.014 0.000 0.218 386 A C 2.038 179.663 177.584 0.070 0.000 1.169 386 A CA 0.841 52.905 52.037 0.046 0.000 0.635 386 A CB -0.311 18.683 19.000 -0.010 0.000 0.810 386 A HN 0.237 nan 8.150 nan 0.000 0.445 387 L N -0.058 121.224 121.223 0.098 0.000 2.056 387 L HA -0.130 4.202 4.340 -0.014 0.000 0.207 387 L C 1.588 178.545 176.870 0.145 0.000 1.078 387 L CA 2.415 57.319 54.840 0.108 0.000 0.749 387 L CB -0.480 41.650 42.059 0.118 0.000 0.901 387 L HN 0.306 nan 8.230 nan 0.000 0.433 388 D N -0.203 120.322 120.400 0.210 0.000 2.097 388 D HA -0.087 4.545 4.640 -0.014 0.000 0.197 388 D C 0.526 176.912 176.300 0.144 0.000 0.984 388 D CA 1.175 55.304 54.000 0.215 0.000 0.826 388 D CB -0.192 40.779 40.800 0.285 0.000 0.973 388 D HN 0.399 nan 8.370 nan 0.000 0.460 389 N N 1.486 120.262 118.700 0.127 0.000 3.012 389 N HA 0.061 4.793 4.740 -0.014 0.000 0.270 389 N C 0.299 175.858 175.510 0.081 0.000 1.469 389 N CA -0.078 53.031 53.050 0.098 0.000 0.928 389 N CB 0.359 38.905 38.487 0.098 0.000 1.219 389 N HN 0.350 nan 8.380 nan 0.000 0.492 390 N N -0.607 118.135 118.700 0.070 0.000 2.550 390 N HA -0.067 4.665 4.740 -0.014 0.000 0.186 390 N C -0.153 175.385 175.510 0.046 0.000 1.110 390 N CA 0.344 53.424 53.050 0.050 0.000 0.912 390 N CB 0.310 38.823 38.487 0.043 0.000 0.968 390 N HN 0.115 nan 8.380 nan 0.000 0.448 391 D N 1.171 121.604 120.400 0.056 0.000 2.367 391 D HA -0.031 4.600 4.640 -0.014 0.000 0.207 391 D C 0.586 176.930 176.300 0.073 0.000 1.034 391 D CA 0.447 54.481 54.000 0.057 0.000 0.861 391 D CB 0.401 41.232 40.800 0.052 0.000 0.943 391 D HN 0.400 nan 8.370 nan 0.000 0.515 392 T N -1.465 113.139 114.554 0.084 0.000 2.919 392 T HA 0.013 4.355 4.350 -0.014 0.000 0.302 392 T C 1.255 176.038 174.700 0.139 0.000 1.031 392 T CA -0.322 61.847 62.100 0.116 0.000 1.127 392 T CB 1.882 70.826 68.868 0.126 0.000 0.952 392 T HN -0.032 nan 8.240 nan 0.000 0.540 393 H N 1.908 121.021 119.070 0.071 0.000 2.319 393 H HA -0.188 4.359 4.556 -0.015 0.000 0.297 393 H C 1.639 177.015 175.328 0.080 0.000 1.097 393 H CA 2.477 58.563 56.048 0.063 0.000 1.285 393 H CB -0.624 29.176 29.762 0.063 0.000 1.368 393 H HN 0.840 nan 8.280 nan 0.000 0.495 394 Y N 1.071 121.322 120.300 -0.082 0.000 2.128 394 Y HA -0.239 4.304 4.550 -0.012 0.000 0.284 394 Y C 2.130 177.956 175.900 -0.124 0.000 1.154 394 Y CA 2.058 60.074 58.100 -0.141 0.000 1.149 394 Y CB -0.421 38.013 38.460 -0.044 0.000 0.976 394 Y HN 0.295 nan 8.280 nan 0.000 0.505 395 N N 0.153 118.842 118.700 -0.019 0.000 2.309 395 N HA -0.150 4.581 4.740 -0.014 0.000 0.182 395 N C 1.686 177.114 175.510 -0.137 0.000 1.018 395 N CA 1.365 54.363 53.050 -0.087 0.000 0.876 395 N CB -0.309 38.201 38.487 0.038 0.000 0.972 395 N HN 0.606 nan 8.380 nan 0.000 0.434 396 Q N 0.357 120.085 119.800 -0.121 0.000 2.123 396 Q HA 0.051 4.383 4.340 -0.014 0.000 0.199 396 Q C 2.143 178.035 176.000 -0.180 0.000 0.966 396 Q CA 0.684 56.422 55.803 -0.108 0.000 0.845 396 Q CB 0.002 28.709 28.738 -0.052 0.000 0.907 396 Q HN 0.339 nan 8.270 nan 0.000 0.439 397 L N 0.312 121.352 121.223 -0.305 0.000 2.017 397 L HA -0.207 4.125 4.340 -0.014 0.000 0.208 397 L C 2.276 178.970 176.870 -0.293 0.000 1.073 397 L CA 0.683 55.331 54.840 -0.320 0.000 0.745 397 L CB -0.445 41.355 42.059 -0.432 0.000 0.894 397 L HN 0.301 nan 8.230 nan 0.000 0.432 398 I N -0.224 120.114 120.570 -0.387 0.000 2.208 398 I HA -0.277 3.885 4.170 -0.014 0.000 0.245 398 I C 2.696 178.707 176.117 -0.176 0.000 1.097 398 I CA 1.489 62.602 61.300 -0.312 0.000 1.363 398 I CB -1.005 36.792 38.000 -0.339 0.000 1.051 398 I HN 0.423 nan 8.210 nan 0.000 0.413 399 Q N 0.375 120.089 119.800 -0.142 0.000 2.119 399 Q HA -0.185 4.147 4.340 -0.014 0.000 0.201 399 Q C 2.176 178.130 176.000 -0.078 0.000 0.972 399 Q CA 1.294 57.044 55.803 -0.087 0.000 0.847 399 Q CB -0.306 28.395 28.738 -0.062 0.000 0.903 399 Q HN 0.626 nan 8.270 nan 0.000 0.433 400 Q N 0.129 119.875 119.800 -0.091 0.000 2.124 400 Q HA -0.136 4.196 4.340 -0.014 0.000 0.202 400 Q C 2.146 178.105 176.000 -0.068 0.000 0.977 400 Q CA 0.975 56.735 55.803 -0.070 0.000 0.850 400 Q CB -0.139 28.554 28.738 -0.075 0.000 0.901 400 Q HN 0.195 nan 8.270 nan 0.000 0.429 401 L N 0.266 121.434 121.223 -0.091 0.000 1.988 401 L HA -0.117 4.214 4.340 -0.014 0.000 0.207 401 L C 1.804 178.637 176.870 -0.060 0.000 1.071 401 L CA 1.659 56.452 54.840 -0.078 0.000 0.744 401 L CB -0.122 41.875 42.059 -0.103 0.000 0.893 401 L HN 0.152 nan 8.230 nan 0.000 0.433 402 L N -0.712 120.470 121.223 -0.067 0.000 2.558 402 L HA 0.277 4.609 4.340 -0.014 0.000 0.225 402 L C 0.850 177.695 176.870 -0.041 0.000 1.128 402 L CA 0.100 54.909 54.840 -0.051 0.000 0.868 402 L CB -0.528 41.497 42.059 -0.058 0.000 1.006 402 L HN 0.311 nan 8.230 nan 0.000 0.454 411 S N 0.138 115.864 115.700 0.043 0.000 2.624 411 S HA 0.147 4.608 4.470 -0.014 0.000 0.263 411 S C 1.096 175.723 174.600 0.045 0.000 1.287 411 S CA -0.549 57.688 58.200 0.061 0.000 0.990 411 S CB 0.677 63.938 63.200 0.102 0.000 0.950 411 S HN 0.648 nan 8.310 nan 0.000 0.561 412 L N 0.642 121.900 121.223 0.057 0.000 2.012 412 L HA -0.041 4.291 4.340 -0.014 0.000 0.210 412 L C 2.241 179.107 176.870 -0.007 0.000 1.073 412 L CA 1.989 56.841 54.840 0.021 0.000 0.748 412 L CB -1.425 40.666 42.059 0.055 0.000 0.891 412 L HN 0.877 nan 8.230 nan 0.000 0.431 413 Y N 0.736 121.012 120.300 -0.040 0.000 2.128 413 Y HA -0.253 4.288 4.550 -0.015 0.000 0.284 413 Y C 2.378 178.244 175.900 -0.057 0.000 1.154 413 Y CA 2.265 60.333 58.100 -0.053 0.000 1.149 413 Y CB -0.311 38.138 38.460 -0.018 0.000 0.976 413 Y HN 0.421 nan 8.280 nan 0.000 0.505 414 E N -0.168 119.920 120.200 -0.186 0.000 2.110 414 E HA -0.216 4.126 4.350 -0.014 0.000 0.193 414 E C 1.907 178.370 176.600 -0.228 0.000 0.988 414 E CA 1.376 57.631 56.400 -0.242 0.000 0.804 414 E CB -0.311 29.364 29.700 -0.042 0.000 0.745 414 E HN 0.655 nan 8.360 nan 0.000 0.458 415 N N 0.410 119.019 118.700 -0.153 0.000 2.188 415 N HA -0.102 4.630 4.740 -0.014 0.000 0.184 415 N C 1.851 177.263 175.510 -0.163 0.000 1.018 415 N CA 0.623 53.600 53.050 -0.121 0.000 0.858 415 N CB 0.057 38.499 38.487 -0.074 0.000 0.989 415 N HN 0.051 nan 8.380 nan 0.000 0.426 416 L N -0.019 121.061 121.223 -0.238 0.000 2.072 416 L HA -0.066 4.265 4.340 -0.014 0.000 0.205 416 L C 2.079 178.767 176.870 -0.304 0.000 1.079 416 L CA 0.543 55.239 54.840 -0.239 0.000 0.752 416 L CB -0.181 41.700 42.059 -0.296 0.000 0.906 416 L HN 0.207 nan 8.230 nan 0.000 0.436 417 I N -0.574 119.706 120.570 -0.483 0.000 2.546 417 I HA -0.207 3.954 4.170 -0.014 0.000 0.255 417 I C 2.503 178.467 176.117 -0.254 0.000 1.163 417 I CA 1.267 62.276 61.300 -0.485 0.000 1.457 417 I CB -0.313 37.244 38.000 -0.739 0.000 1.092 417 I HN 0.219 nan 8.210 nan 0.000 0.434 418 Q N 0.107 119.786 119.800 -0.202 0.000 2.123 418 Q HA -0.050 4.282 4.340 -0.014 0.000 0.199 418 Q C 2.349 178.307 176.000 -0.069 0.000 0.966 418 Q CA 1.556 57.301 55.803 -0.097 0.000 0.845 418 Q CB -0.174 28.515 28.738 -0.082 0.000 0.907 418 Q HN 0.531 nan 8.270 nan 0.000 0.439 419 I N -0.401 120.119 120.570 -0.083 0.000 2.252 419 I HA -0.315 3.846 4.170 -0.014 0.000 0.245 419 I C 2.296 178.366 176.117 -0.078 0.000 1.102 419 I CA 0.656 61.922 61.300 -0.056 0.000 1.385 419 I CB -0.188 37.801 38.000 -0.017 0.000 1.064 419 I HN 0.168 nan 8.210 nan 0.000 0.414 420 C N 0.579 119.809 119.300 -0.117 0.000 2.446 420 C HA -0.102 4.349 4.460 -0.014 0.000 0.277 420 C C 3.168 178.087 174.990 -0.119 0.000 1.275 420 C CA 0.906 59.777 59.018 -0.246 0.000 1.727 420 C CB -1.162 26.332 27.740 -0.410 0.000 2.010 420 C HN 0.592 nan 8.230 nan 0.000 0.486 421 A N 0.710 123.553 122.820 0.039 0.000 1.898 421 A HA -0.189 4.122 4.320 -0.014 0.000 0.216 421 A C 2.002 179.635 177.584 0.083 0.000 1.181 421 A CA 1.678 53.809 52.037 0.158 0.000 0.620 421 A CB -0.523 18.563 19.000 0.143 0.000 0.819 421 A HN 0.716 nan 8.150 nan 0.000 0.442 422 E N -0.431 119.781 120.200 0.021 0.000 2.072 422 E HA -0.084 4.257 4.350 -0.014 0.000 0.190 422 E C 1.941 178.535 176.600 -0.010 0.000 0.982 422 E CA 1.106 57.509 56.400 0.006 0.000 0.803 422 E CB -0.238 29.455 29.700 -0.012 0.000 0.755 422 E HN 0.368 nan 8.360 nan 0.000 0.453 423 V N 1.090 120.979 119.914 -0.041 0.000 2.427 423 V HA -0.225 3.887 4.120 -0.014 0.000 0.248 423 V C 2.202 178.276 176.094 -0.034 0.000 1.051 423 V CA 1.767 64.031 62.300 -0.060 0.000 1.048 423 V CB -0.277 31.474 31.823 -0.121 0.000 0.666 423 V HN 0.198 nan 8.190 nan 0.000 0.456 424 S N 0.289 115.983 115.700 -0.010 0.000 2.402 424 S HA -0.147 4.314 4.470 -0.014 0.000 0.229 424 S C 1.953 176.590 174.600 0.062 0.000 1.021 424 S CA 1.762 60.000 58.200 0.063 0.000 0.974 424 S CB -0.300 63.038 63.200 0.229 0.000 0.800 424 S HN 0.856 nan 8.310 nan 0.000 0.484 425 T N -0.368 114.219 114.554 0.054 0.000 3.107 425 T HA 0.345 4.686 4.350 -0.014 0.000 0.249 425 T C 0.465 175.167 174.700 0.003 0.000 1.096 425 T CA -0.136 61.985 62.100 0.035 0.000 1.012 425 T CB -0.402 68.496 68.868 0.051 0.000 0.977 425 T HN 0.156 nan 8.240 nan 0.000 0.527 426 M N 3.743 123.338 119.600 -0.007 0.000 2.248 426 M HA 0.194 4.665 4.480 -0.014 0.000 0.345 426 M C 0.939 177.218 176.300 -0.035 0.000 1.243 426 M CA -0.253 55.037 55.300 -0.017 0.000 1.090 426 M CB 0.436 33.028 32.600 -0.014 0.000 1.683 426 M HN 0.298 nan 8.290 nan 0.000 0.450 427 T N -1.327 113.207 114.554 -0.034 0.000 2.748 427 T HA 0.044 4.385 4.350 -0.014 0.000 0.304 427 T C 0.625 175.289 174.700 -0.059 0.000 1.041 427 T CA -0.750 61.319 62.100 -0.052 0.000 1.033 427 T CB 0.612 69.456 68.868 -0.040 0.000 0.995 427 T HN 0.584 nan 8.240 nan 0.000 0.536 428 D N 1.547 121.897 120.400 -0.083 0.000 2.104 428 D HA -0.026 4.606 4.640 -0.014 0.000 0.194 428 D C 2.366 178.650 176.300 -0.027 0.000 0.994 428 D CA 1.735 55.683 54.000 -0.086 0.000 0.830 428 D CB -1.062 39.674 40.800 -0.108 0.000 0.959 428 D HN 0.793 nan 8.370 nan 0.000 0.452 429 G N 0.828 109.617 108.800 -0.020 0.000 2.446 429 G HA2 -0.291 3.660 3.960 -0.014 0.000 0.217 429 G HA3 -0.291 3.660 3.960 -0.014 0.000 0.217 429 G C 1.636 176.544 174.900 0.014 0.000 1.168 429 G CA 0.779 45.880 45.100 0.002 0.000 0.771 429 G HN 0.247 nan 8.290 nan 0.000 0.551 430 K N 0.388 120.790 120.400 0.004 0.000 2.057 430 K HA 0.027 4.339 4.320 -0.014 0.000 0.207 430 K C 2.987 179.604 176.600 0.027 0.000 1.049 430 K CA 0.965 57.258 56.287 0.010 0.000 0.931 430 K CB -0.222 32.277 32.500 -0.000 0.000 0.714 430 K HN 0.271 nan 8.250 nan 0.000 0.440 431 A N 1.332 124.167 122.820 0.025 0.000 1.877 431 A HA -0.178 4.134 4.320 -0.014 0.000 0.216 431 A C 2.082 179.726 177.584 0.100 0.000 1.186 431 A CA 1.272 53.339 52.037 0.049 0.000 0.620 431 A CB -0.615 18.407 19.000 0.036 0.000 0.822 431 A HN 0.249 nan 8.150 nan 0.000 0.443 432 L N -0.163 121.118 121.223 0.096 0.000 2.017 432 L HA -0.128 4.204 4.340 -0.014 0.000 0.208 432 L C 2.494 179.469 176.870 0.174 0.000 1.073 432 L CA 2.458 57.385 54.840 0.145 0.000 0.745 432 L CB -0.621 41.504 42.059 0.109 0.000 0.894 432 L HN 0.488 nan 8.230 nan 0.000 0.432 433 R N -0.434 120.127 120.500 0.101 0.000 2.070 433 R HA -0.196 4.135 4.340 -0.014 0.000 0.233 433 R C 2.145 178.483 176.300 0.064 0.000 1.137 433 R CA 2.223 58.366 56.100 0.071 0.000 0.945 433 R CB -0.442 29.881 30.300 0.039 0.000 0.845 433 R HN 0.550 nan 8.270 nan 0.000 0.430 434 N N -0.872 117.866 118.700 0.063 0.000 2.149 434 N HA -0.240 4.491 4.740 -0.014 0.000 0.188 434 N C 1.622 177.171 175.510 0.064 0.000 1.019 434 N CA 1.383 54.457 53.050 0.041 0.000 0.857 434 N CB -0.231 38.274 38.487 0.031 0.000 0.997 434 N HN 0.270 nan 8.380 nan 0.000 0.426 435 Y N 1.993 122.290 120.300 -0.004 0.000 2.145 435 Y HA -0.130 4.410 4.550 -0.016 0.000 0.286 435 Y C 1.902 177.805 175.900 0.005 0.000 1.145 435 Y CA 1.464 59.563 58.100 -0.001 0.000 1.148 435 Y CB -0.041 38.424 38.460 0.009 0.000 0.981 435 Y HN -0.127 nan 8.280 nan 0.000 0.507 436 K N -0.106 120.253 120.400 -0.068 0.000 2.057 436 K HA -0.160 4.152 4.320 -0.014 0.000 0.207 436 K C 2.004 178.515 176.600 -0.147 0.000 1.049 436 K CA 1.425 57.620 56.287 -0.153 0.000 0.931 436 K CB -0.052 32.451 32.500 0.005 0.000 0.714 436 K HN 0.162 nan 8.250 nan 0.000 0.440 437 K N 0.942 121.294 120.400 -0.081 0.000 2.097 437 K HA -0.048 4.264 4.320 -0.014 0.000 0.205 437 K C 2.033 178.591 176.600 -0.071 0.000 1.050 437 K CA 1.074 57.325 56.287 -0.060 0.000 0.938 437 K CB -0.298 32.181 32.500 -0.035 0.000 0.718 437 K HN 0.217 nan 8.250 nan 0.000 0.442 438 I N 1.313 121.824 120.570 -0.097 0.000 2.286 438 I HA -0.216 3.945 4.170 -0.014 0.000 0.248 438 I C 1.317 177.369 176.117 -0.108 0.000 1.115 438 I CA 1.064 62.325 61.300 -0.065 0.000 1.392 438 I CB -0.092 37.871 38.000 -0.060 0.000 1.065 438 I HN -0.024 nan 8.210 nan 0.000 0.418 439 K N 1.011 121.264 120.400 -0.246 0.000 2.476 439 K HA 0.203 4.515 4.320 -0.014 0.000 0.196 439 K C 1.098 177.616 176.600 -0.138 0.000 1.025 439 K CA 0.580 56.723 56.287 -0.240 0.000 1.138 439 K CB -0.173 32.067 32.500 -0.433 0.000 0.860 439 K HN 0.413 nan 8.250 nan 0.000 0.515 440 G N 1.005 109.750 108.800 -0.091 0.000 2.136 440 G HA2 -0.253 3.698 3.960 -0.014 0.000 0.242 440 G HA3 -0.253 3.698 3.960 -0.014 0.000 0.242 440 G C -0.109 174.763 174.900 -0.047 0.000 0.989 440 G CA 0.006 45.075 45.100 -0.052 0.000 0.682 440 G HN 0.181 nan 8.290 nan 0.000 0.522 441 L N 0.000 121.187 121.223 -0.059 0.000 2.949 441 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 441 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 441 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 441 L HN 0.000 nan 8.230 nan 0.000 0.502