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 2c9x_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTVTLPFAN GERPLVMYPG KRPLIGLTAR PPQLETPFSV FDEGLITPND DATA SEQUENCE AFFVRYHLAG IPLEIDPDAF RLEIKGKVGT PLSLSLQDLK NDFPASEVVA DATA SEQUENCE VNQCSGNSRG FVEPRVGGGQ LANGAMGNAR WRGVPLKAVL EKAGVQAGAK DATA SEQUENCE QVTFGGLDGP VIPETPDFVK ALSIDHATDG EVMLAYSMNG ADLPWLNGYP DATA SEQUENCE LRLVVPGYYG TYWVKHLNEI TVIDKEFDGF WMKTAFRIPD NACACTEPGK DATA SEQUENCE APTATIPINR FDVRSFITNV ENGASVKAGE VPLRGIAFDG GYGITQVSVS DATA SEQUENCE ADAGKSWTNA TLDPGLGKYS FRGWKAVLPL TKGDHVLMCR ATNARGETQP DATA SEQUENCE MQATWNPAGY MRNVVEATRV IAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 D N 2.176 122.580 120.400 0.007 0.000 2.345 2 D HA 0.484 5.124 4.640 0.000 0.000 0.247 2 D C 0.292 176.600 176.300 0.013 0.000 1.108 2 D CA 1.387 55.393 54.000 0.009 0.000 0.894 2 D CB 1.251 42.057 40.800 0.010 0.000 1.203 2 D HN 0.595 nan 8.370 nan 0.000 0.430 3 T N -2.243 112.317 114.554 0.010 0.000 2.901 3 T HA 0.720 5.071 4.350 0.000 0.000 0.293 3 T C -0.098 174.604 174.700 0.005 0.000 1.084 3 T CA -0.860 61.245 62.100 0.010 0.000 1.008 3 T CB 1.411 70.283 68.868 0.006 0.000 1.170 3 T HN 0.209 nan 8.240 nan 0.000 0.509 4 V N -1.794 118.120 119.914 0.001 0.000 3.155 4 V HA 0.942 5.062 4.120 0.000 0.000 0.313 4 V C -0.691 175.383 176.094 -0.034 0.000 1.162 4 V CA -0.938 61.356 62.300 -0.011 0.000 1.048 4 V CB 1.719 33.540 31.823 -0.003 0.000 1.092 4 V HN 1.095 nan 8.190 nan 0.000 0.447 5 T N 2.854 117.375 114.554 -0.055 0.000 2.840 5 T HA 0.617 4.967 4.350 0.000 0.000 0.287 5 T C -0.379 174.221 174.700 -0.166 0.000 0.991 5 T CA -0.313 61.725 62.100 -0.103 0.000 0.964 5 T CB 0.984 69.806 68.868 -0.077 0.000 0.954 5 T HN 0.677 nan 8.240 nan 0.000 0.438 6 L N 4.610 125.644 121.223 -0.316 0.000 2.417 6 L HA 0.332 4.672 4.340 0.000 0.000 0.268 6 L C -1.475 175.034 176.870 -0.601 0.000 1.158 6 L CA -2.053 52.476 54.840 -0.518 0.000 0.819 6 L CB 0.433 41.983 42.059 -0.848 0.000 1.112 6 L HN 0.391 nan 8.230 nan 0.000 0.458 7 P HA 0.115 nan 4.420 nan 0.000 0.237 7 P C -1.080 176.223 177.300 0.005 0.000 1.723 7 P CA 0.177 63.226 63.100 -0.085 0.000 0.882 7 P CB -0.622 31.163 31.700 0.141 0.000 1.810 8 F N -2.495 117.441 119.950 -0.023 0.000 2.715 8 F HA 0.803 5.330 4.527 0.000 0.000 0.318 8 F C -0.464 175.315 175.800 -0.036 0.000 1.141 8 F CA -2.668 55.301 58.000 -0.051 0.000 0.950 8 F CB 0.283 39.154 39.000 -0.216 0.000 1.374 8 F HN -0.139 nan 8.300 nan 0.000 0.477 9 A N 1.573 124.566 122.820 0.289 0.000 2.498 9 A HA 0.341 4.661 4.320 0.000 0.000 0.239 9 A C 0.606 178.312 177.584 0.204 0.000 1.068 9 A CA 0.393 52.533 52.037 0.172 0.000 0.766 9 A CB -0.596 18.477 19.000 0.121 0.000 1.003 9 A HN 1.321 nan 8.150 nan 0.000 0.497 10 N N 0.258 119.022 118.700 0.107 0.000 2.714 10 N HA -0.153 4.587 4.740 0.000 0.000 0.253 10 N C 0.704 176.274 175.510 0.101 0.000 1.024 10 N CA 1.455 54.560 53.050 0.093 0.000 0.726 10 N CB -1.171 37.375 38.487 0.098 0.000 0.908 10 N HN 1.011 nan 8.380 nan 0.000 0.542 11 G N -0.541 108.246 108.800 -0.023 0.000 3.088 11 G HA2 -0.016 3.944 3.960 0.000 0.000 0.217 11 G HA3 -0.016 3.944 3.960 0.000 0.000 0.217 11 G C 0.296 175.109 174.900 -0.146 0.000 1.159 11 G CA -0.073 44.889 45.100 -0.228 0.000 0.760 11 G HN 0.562 nan 8.290 nan 0.000 0.550 12 E N 1.016 121.184 120.200 -0.055 0.000 2.414 12 E HA 0.224 4.574 4.350 0.000 0.000 0.263 12 E C -0.225 176.372 176.600 -0.005 0.000 1.000 12 E CA 0.134 56.516 56.400 -0.030 0.000 0.914 12 E CB 0.385 30.080 29.700 -0.008 0.000 0.948 12 E HN 0.006 nan 8.360 nan 0.000 0.444 13 R N 4.103 124.603 120.500 -0.001 0.000 2.626 13 R HA 0.367 4.707 4.340 0.000 0.000 0.274 13 R C -2.602 173.715 176.300 0.029 0.000 1.031 13 R CA -2.048 54.066 56.100 0.024 0.000 0.898 13 R CB 1.561 31.878 30.300 0.029 0.000 1.222 13 R HN 0.488 nan 8.270 nan 0.000 0.455 14 P HA 0.209 nan 4.420 nan 0.000 0.275 14 P C -0.323 177.009 177.300 0.053 0.000 1.228 14 P CA -0.322 62.804 63.100 0.043 0.000 0.786 14 P CB 0.875 32.606 31.700 0.051 0.000 0.927 15 L N 3.005 124.254 121.223 0.044 0.000 2.290 15 L HA 0.363 4.703 4.340 0.000 0.000 0.284 15 L C 0.590 177.498 176.870 0.064 0.000 1.078 15 L CA -0.682 54.190 54.840 0.053 0.000 0.815 15 L CB 1.071 43.151 42.059 0.036 0.000 1.162 15 L HN 0.230 nan 8.230 nan 0.000 0.435 16 V N 1.916 121.891 119.914 0.102 0.000 2.735 16 V HA 0.657 4.777 4.120 0.000 0.000 0.310 16 V C -0.552 175.640 176.094 0.162 0.000 1.061 16 V CA -0.892 61.484 62.300 0.126 0.000 0.913 16 V CB 2.016 33.969 31.823 0.216 0.000 1.005 16 V HN 0.804 nan 8.190 nan 0.000 0.428 17 M N 4.746 124.387 119.600 0.068 0.000 2.114 17 M HA 0.633 5.113 4.480 0.000 0.000 0.332 17 M C -1.767 174.522 176.300 -0.018 0.000 1.014 17 M CA -0.128 55.214 55.300 0.069 0.000 0.956 17 M CB 1.152 33.758 32.600 0.009 0.000 1.551 17 M HN 0.774 nan 8.290 nan 0.000 0.427 18 Y N 4.647 124.958 120.300 0.017 0.000 2.457 18 Y HA 0.599 5.149 4.550 0.000 0.000 0.333 18 Y C -2.067 173.836 175.900 0.004 0.000 1.119 18 Y CA -2.200 55.908 58.100 0.014 0.000 1.143 18 Y CB 1.042 39.526 38.460 0.041 0.000 1.230 18 Y HN 0.547 nan 8.280 nan 0.000 0.469 19 P HA 0.050 nan 4.420 nan 0.000 0.264 19 P C 0.525 177.873 177.300 0.081 0.000 1.183 19 P CA 1.408 64.534 63.100 0.044 0.000 0.763 19 P CB 0.425 32.114 31.700 -0.018 0.000 0.807 20 G N 1.128 109.960 108.800 0.053 0.000 2.168 20 G HA2 -0.228 3.732 3.960 0.000 0.000 0.263 20 G HA3 -0.228 3.732 3.960 0.000 0.000 0.263 20 G C 0.066 175.009 174.900 0.071 0.000 0.977 20 G CA 0.118 45.253 45.100 0.058 0.000 0.659 20 G HN 0.525 nan 8.290 nan 0.000 0.533 21 K N 0.165 120.619 120.400 0.090 0.000 2.375 21 K HA 0.461 4.781 4.320 0.000 0.000 0.249 21 K C 0.778 177.422 176.600 0.074 0.000 0.942 21 K CA -0.807 55.535 56.287 0.093 0.000 0.806 21 K CB 2.019 34.600 32.500 0.135 0.000 1.227 21 K HN 0.607 nan 8.250 nan 0.000 0.430 22 R N 0.818 121.349 120.500 0.052 0.000 2.738 22 R HA 0.298 4.638 4.340 0.000 0.000 0.275 22 R C -2.191 174.141 176.300 0.054 0.000 1.121 22 R CA -1.142 54.979 56.100 0.036 0.000 1.207 22 R CB -0.751 29.555 30.300 0.010 0.000 1.141 22 R HN 0.145 nan 8.270 nan 0.000 0.571 23 P HA 0.057 nan 4.420 nan 0.000 0.268 23 P C -0.899 176.434 177.300 0.054 0.000 1.204 23 P CA 0.296 63.429 63.100 0.055 0.000 0.768 23 P CB 0.520 32.240 31.700 0.033 0.000 0.842 24 L N 2.366 123.639 121.223 0.083 0.000 2.303 24 L HA 0.514 4.854 4.340 0.000 0.000 0.256 24 L C 0.193 177.113 176.870 0.083 0.000 1.034 24 L CA -1.272 53.611 54.840 0.072 0.000 0.832 24 L CB 1.456 43.560 42.059 0.075 0.000 1.403 24 L HN 0.169 nan 8.230 nan 0.000 0.419 25 I N 1.345 121.961 120.570 0.076 0.000 2.421 25 I HA 0.129 4.299 4.170 0.000 0.000 0.291 25 I C 0.788 176.961 176.117 0.093 0.000 1.089 25 I CA 0.139 61.486 61.300 0.078 0.000 1.354 25 I CB 0.643 38.689 38.000 0.076 0.000 1.413 25 I HN 0.576 nan 8.210 nan 0.000 0.513 26 G N 6.055 114.917 108.800 0.102 0.000 2.360 26 G HA2 0.275 4.235 3.960 0.000 0.000 0.279 26 G HA3 0.275 4.235 3.960 0.000 0.000 0.279 26 G C 0.337 175.298 174.900 0.101 0.000 1.189 26 G CA -0.356 44.816 45.100 0.119 0.000 0.941 26 G HN 0.568 nan 8.290 nan 0.000 0.445 27 L N 2.778 124.059 121.223 0.098 0.000 2.185 27 L HA 0.367 4.708 4.340 0.000 0.000 0.198 27 L C 1.633 178.557 176.870 0.091 0.000 1.079 27 L CA 1.802 56.699 54.840 0.094 0.000 0.780 27 L CB -0.097 42.019 42.059 0.096 0.000 0.955 27 L HN 0.618 nan 8.230 nan 0.000 0.462 28 T N -4.429 110.180 114.554 0.092 0.000 2.906 28 T HA 0.696 5.046 4.350 0.000 0.000 0.295 28 T C 0.318 175.086 174.700 0.113 0.000 1.075 28 T CA -0.272 61.884 62.100 0.093 0.000 1.005 28 T CB 1.702 70.621 68.868 0.084 0.000 1.136 28 T HN 0.152 nan 8.240 nan 0.000 0.498 29 A N 0.987 123.877 122.820 0.117 0.000 1.973 29 A HA 0.430 4.751 4.320 0.000 0.000 0.210 29 A C 1.290 178.947 177.584 0.122 0.000 1.200 29 A CA 0.077 52.205 52.037 0.151 0.000 0.707 29 A CB -0.031 19.043 19.000 0.123 0.000 0.862 29 A HN 0.802 nan 8.150 nan 0.000 0.461 30 R N 1.167 121.718 120.500 0.085 0.000 2.472 30 R HA 0.350 4.691 4.340 0.000 0.000 0.294 30 R C -2.941 173.393 176.300 0.057 0.000 1.243 30 R CA -1.630 54.505 56.100 0.059 0.000 1.023 30 R CB 1.318 31.648 30.300 0.049 0.000 1.157 30 R HN 0.234 nan 8.270 nan 0.000 0.530 31 P HA 0.297 nan 4.420 nan 0.000 0.274 31 P C -2.776 174.567 177.300 0.072 0.000 1.246 31 P CA -1.748 61.361 63.100 0.015 0.000 0.795 31 P CB 0.467 32.151 31.700 -0.027 0.000 1.006 32 P HA 0.196 nan 4.420 nan 0.000 0.271 32 P C -0.683 176.687 177.300 0.118 0.000 1.220 32 P CA 0.432 63.579 63.100 0.078 0.000 0.768 32 P CB 0.320 32.004 31.700 -0.025 0.000 0.848 33 Q N 2.534 122.369 119.800 0.059 0.000 2.292 33 Q HA 0.543 4.883 4.340 0.000 0.000 0.270 33 Q C -1.070 174.959 176.000 0.049 0.000 1.024 33 Q CA -0.494 55.346 55.803 0.063 0.000 0.768 33 Q CB 1.809 30.593 28.738 0.075 0.000 1.250 33 Q HN 0.389 nan 8.270 nan 0.000 0.447 34 L N 1.611 122.866 121.223 0.053 0.000 2.410 34 L HA 0.553 4.893 4.340 0.000 0.000 0.270 34 L C -0.467 176.491 176.870 0.146 0.000 0.983 34 L CA -0.646 54.228 54.840 0.057 0.000 0.822 34 L CB 2.308 44.348 42.059 -0.032 0.000 1.285 34 L HN 0.568 nan 8.230 nan 0.000 0.409 35 E N 1.258 121.539 120.200 0.134 0.000 2.212 35 E HA 0.449 4.799 4.350 0.000 0.000 0.270 35 E C -1.080 175.591 176.600 0.120 0.000 0.956 35 E CA -0.585 55.905 56.400 0.150 0.000 0.825 35 E CB 1.869 31.647 29.700 0.130 0.000 1.167 35 E HN 0.493 nan 8.360 nan 0.000 0.400 36 T N 4.907 119.532 114.554 0.117 0.000 2.771 36 T HA 0.282 4.632 4.350 0.000 0.000 0.291 36 T C -2.445 172.269 174.700 0.024 0.000 0.954 36 T CA -1.281 60.829 62.100 0.017 0.000 1.045 36 T CB 1.147 69.961 68.868 -0.090 0.000 0.917 36 T HN 0.358 nan 8.240 nan 0.000 0.484 37 P HA 0.025 nan 4.420 nan 0.000 0.264 37 P C 0.420 177.721 177.300 0.002 0.000 1.183 37 P CA -0.197 62.914 63.100 0.018 0.000 0.763 37 P CB 0.287 31.974 31.700 -0.022 0.000 0.807 38 F N 3.582 123.561 119.950 0.047 0.000 2.202 38 F HA -0.244 4.283 4.527 0.000 0.000 0.301 38 F C 2.173 178.006 175.800 0.056 0.000 1.082 38 F CA 2.220 60.315 58.000 0.159 0.000 1.313 38 F CB -0.548 38.531 39.000 0.131 0.000 1.024 38 F HN 0.308 nan 8.300 nan 0.000 0.495 39 S N -0.769 114.910 115.700 -0.035 0.000 2.419 39 S HA -0.192 4.278 4.470 0.000 0.000 0.235 39 S C 2.070 176.501 174.600 -0.282 0.000 1.019 39 S CA 1.331 59.457 58.200 -0.123 0.000 0.982 39 S CB -1.388 61.788 63.200 -0.040 0.000 0.789 39 S HN 0.211 nan 8.310 nan 0.000 0.490 40 V N 1.058 120.718 119.914 -0.423 0.000 2.392 40 V HA -0.150 3.970 4.120 0.000 0.000 0.249 40 V C 2.119 177.873 176.094 -0.567 0.000 1.059 40 V CA 1.813 63.800 62.300 -0.521 0.000 1.051 40 V CB -1.154 30.270 31.823 -0.666 0.000 0.658 40 V HN 0.508 nan 8.190 nan 0.000 0.455 41 F N 0.179 119.883 119.950 -0.409 0.000 2.546 41 F HA -0.065 4.462 4.527 0.000 0.000 0.298 41 F C 1.921 177.491 175.800 -0.383 0.000 1.120 41 F CA 1.361 59.091 58.000 -0.450 0.000 1.456 41 F CB -0.516 38.029 39.000 -0.757 0.000 1.088 41 F HN 0.233 nan 8.300 nan 0.000 0.572 42 D N -0.171 120.087 120.400 -0.236 0.000 2.339 42 D HA -0.022 4.619 4.640 0.000 0.000 0.217 42 D C 1.440 177.666 176.300 -0.125 0.000 1.050 42 D CA 0.428 54.327 54.000 -0.168 0.000 0.856 42 D CB -0.097 40.617 40.800 -0.143 0.000 0.922 42 D HN 0.277 nan 8.370 nan 0.000 0.518 43 E N -0.571 119.551 120.200 -0.130 0.000 2.489 43 E HA 0.331 4.681 4.350 0.000 0.000 0.193 43 E C 0.668 177.231 176.600 -0.062 0.000 1.057 43 E CA 0.037 56.380 56.400 -0.096 0.000 0.866 43 E CB 0.719 30.352 29.700 -0.112 0.000 0.916 43 E HN 0.206 nan 8.360 nan 0.000 0.500 44 G N -0.189 108.584 108.800 -0.044 0.000 2.333 44 G HA2 -0.088 3.872 3.960 0.000 0.000 0.330 44 G HA3 -0.088 3.872 3.960 0.000 0.000 0.330 44 G C -0.141 174.792 174.900 0.054 0.000 1.465 44 G CA -0.915 44.181 45.100 -0.006 0.000 0.996 44 G HN 0.039 nan 8.290 nan 0.000 0.655 45 L N -0.012 121.262 121.223 0.084 0.000 2.217 45 L HA 0.220 4.560 4.340 0.000 0.000 0.211 45 L C 1.026 178.026 176.870 0.216 0.000 1.107 45 L CA 0.908 55.861 54.840 0.187 0.000 0.783 45 L CB -0.154 41.998 42.059 0.154 0.000 0.919 45 L HN 0.380 nan 8.230 nan 0.000 0.442 46 I N 0.132 120.761 120.570 0.099 0.000 2.321 46 I HA 0.087 4.257 4.170 0.000 0.000 0.291 46 I C 0.043 176.187 176.117 0.045 0.000 0.998 46 I CA -0.293 61.035 61.300 0.046 0.000 1.227 46 I CB 1.459 39.455 38.000 -0.006 0.000 1.368 46 I HN -0.067 nan 8.210 nan 0.000 0.466 47 T N 8.071 122.662 114.554 0.062 0.000 2.799 47 T HA 0.155 4.505 4.350 0.000 0.000 0.296 47 T C -2.264 172.479 174.700 0.072 0.000 0.947 47 T CA -0.859 61.264 62.100 0.039 0.000 1.141 47 T CB 0.185 69.041 68.868 -0.019 0.000 0.891 47 T HN 0.338 nan 8.240 nan 0.000 0.533 48 P HA 0.162 nan 4.420 nan 0.000 0.269 48 P C 0.727 178.072 177.300 0.075 0.000 1.209 48 P CA -0.387 62.723 63.100 0.017 0.000 0.776 48 P CB 0.522 32.212 31.700 -0.016 0.000 0.876 49 N N 2.107 120.825 118.700 0.031 0.000 2.091 49 N HA -0.208 4.532 4.740 0.000 0.000 0.193 49 N C 1.048 176.600 175.510 0.069 0.000 1.021 49 N CA 1.827 54.894 53.050 0.028 0.000 0.862 49 N CB -0.750 37.718 38.487 -0.033 0.000 1.018 49 N HN 0.595 nan 8.380 nan 0.000 0.429 50 D N -0.761 119.666 120.400 0.044 0.000 2.371 50 D HA 0.051 4.691 4.640 0.000 0.000 0.221 50 D C 1.106 177.435 176.300 0.048 0.000 0.986 50 D CA 0.720 54.748 54.000 0.046 0.000 0.899 50 D CB -0.207 40.608 40.800 0.026 0.000 0.902 50 D HN 0.243 nan 8.370 nan 0.000 0.530 51 A N -0.810 122.037 122.820 0.045 0.000 2.252 51 A HA 0.236 4.556 4.320 0.000 0.000 0.213 51 A C 0.433 178.045 177.584 0.046 0.000 1.188 51 A CA -0.592 51.447 52.037 0.004 0.000 0.863 51 A CB -0.476 18.470 19.000 -0.089 0.000 0.893 51 A HN 0.194 nan 8.150 nan 0.000 0.495 52 F N 1.639 121.580 119.950 -0.014 0.000 2.529 52 F HA 0.380 4.907 4.527 0.000 0.000 0.365 52 F C 0.581 176.401 175.800 0.033 0.000 1.102 52 F CA -0.760 57.253 58.000 0.023 0.000 1.271 52 F CB 0.395 39.370 39.000 -0.043 0.000 1.120 52 F HN 0.362 nan 8.300 nan 0.000 0.579 53 F N 4.395 124.343 119.950 -0.003 0.000 2.539 53 F HA 0.516 5.044 4.527 0.000 0.000 0.340 53 F C -1.137 174.739 175.800 0.126 0.000 1.185 53 F CA -0.905 57.120 58.000 0.043 0.000 1.333 53 F CB 0.025 39.014 39.000 -0.020 0.000 1.152 53 F HN 0.087 nan 8.300 nan 0.000 0.602 54 V N 3.493 123.399 119.914 -0.013 0.000 2.638 54 V HA 0.536 4.656 4.120 0.000 0.000 0.306 54 V C -0.567 175.476 176.094 -0.085 0.000 1.052 54 V CA -0.848 61.338 62.300 -0.190 0.000 0.885 54 V CB 1.618 33.377 31.823 -0.106 0.000 0.999 54 V HN 0.885 nan 8.190 nan 0.000 0.424 55 R N 3.265 123.606 120.500 -0.265 0.000 2.564 55 R HA 0.595 4.935 4.340 0.000 0.000 0.284 55 R C -2.376 173.690 176.300 -0.389 0.000 1.031 55 R CA -0.461 55.541 56.100 -0.163 0.000 0.904 55 R CB 2.106 32.416 30.300 0.016 0.000 1.199 55 R HN 0.688 nan 8.270 nan 0.000 0.443 56 Y N 0.668 120.832 120.300 -0.227 0.000 2.562 56 Y HA 0.310 4.860 4.550 0.000 0.000 0.345 56 Y C 0.701 176.369 175.900 -0.387 0.000 1.045 56 Y CA -0.568 57.362 58.100 -0.282 0.000 1.028 56 Y CB 2.255 40.643 38.460 -0.119 0.000 1.297 56 Y HN 0.687 nan 8.280 nan 0.000 0.463 57 H N 0.344 119.354 119.070 -0.099 0.000 2.553 57 H HA 0.381 4.937 4.556 0.000 0.000 0.276 57 H C -0.675 174.681 175.328 0.046 0.000 0.979 57 H CA 0.548 56.545 56.048 -0.085 0.000 1.268 57 H CB 0.595 30.096 29.762 -0.436 0.000 1.450 57 H HN 0.229 nan 8.280 nan 0.000 0.527 58 L N -0.442 120.855 121.223 0.124 0.000 2.386 58 L HA 0.458 4.798 4.340 0.000 0.000 0.271 58 L C 0.795 177.691 176.870 0.044 0.000 0.993 58 L CA -0.812 54.103 54.840 0.125 0.000 0.819 58 L CB 2.069 44.218 42.059 0.150 0.000 1.294 58 L HN 0.032 nan 8.230 nan 0.000 0.414 59 A N 2.148 124.999 122.820 0.051 0.000 2.019 59 A HA -0.014 4.306 4.320 0.000 0.000 0.219 59 A C 1.481 179.052 177.584 -0.022 0.000 1.164 59 A CA 1.295 53.338 52.037 0.010 0.000 0.644 59 A CB -0.564 18.456 19.000 0.034 0.000 0.805 59 A HN 0.880 nan 8.150 nan 0.000 0.449 60 G N 1.011 109.814 108.800 0.004 0.000 3.401 60 G HA2 0.419 4.380 3.960 0.000 0.000 0.251 60 G HA3 0.419 4.380 3.960 0.000 0.000 0.251 60 G C 0.346 175.225 174.900 -0.035 0.000 0.960 60 G CA -0.202 44.898 45.100 -0.000 0.000 1.900 60 G HN 0.689 nan 8.290 nan 0.000 0.645 61 I N -1.470 119.033 120.570 -0.113 0.000 2.720 61 I HA 0.443 4.613 4.170 0.000 0.000 0.287 61 I C -1.904 174.169 176.117 -0.074 0.000 1.090 61 I CA -2.392 58.799 61.300 -0.182 0.000 1.384 61 I CB 0.790 38.525 38.000 -0.442 0.000 1.420 61 I HN -0.043 nan 8.210 nan 0.000 0.575 62 P HA 0.163 nan 4.420 nan 0.000 0.271 62 P C -0.252 177.235 177.300 0.312 0.000 1.216 62 P CA -0.115 63.016 63.100 0.051 0.000 0.776 62 P CB 1.379 33.038 31.700 -0.067 0.000 0.881 63 L N 0.798 122.172 121.223 0.252 0.000 2.966 63 L HA 0.344 4.684 4.340 0.000 0.000 0.262 63 L C 0.818 177.743 176.870 0.091 0.000 1.165 63 L CA 0.197 55.109 54.840 0.120 0.000 0.978 63 L CB 0.418 42.449 42.059 -0.048 0.000 1.337 63 L HN 0.436 nan 8.230 nan 0.000 0.563 64 E N 1.396 121.787 120.200 0.319 0.000 2.287 64 E HA 0.518 4.868 4.350 0.000 0.000 0.274 64 E C -1.482 175.354 176.600 0.394 0.000 0.896 64 E CA -0.404 56.175 56.400 0.299 0.000 0.788 64 E CB 2.081 31.862 29.700 0.135 0.000 1.244 64 E HN 0.063 nan 8.360 nan 0.000 0.408 65 I N 3.179 124.050 120.570 0.502 0.000 2.534 65 I HA 0.216 4.386 4.170 0.000 0.000 0.288 65 I C -1.047 175.246 176.117 0.292 0.000 1.077 65 I CA -0.901 60.598 61.300 0.332 0.000 1.051 65 I CB 2.001 40.126 38.000 0.208 0.000 1.234 65 I HN 0.460 nan 8.210 nan 0.000 0.425 66 D N 8.806 129.336 120.400 0.216 0.000 2.396 66 D HA 0.259 4.899 4.640 0.000 0.000 0.225 66 D C -1.548 174.859 176.300 0.178 0.000 1.121 66 D CA -2.331 51.777 54.000 0.179 0.000 0.853 66 D CB 1.576 42.456 40.800 0.133 0.000 1.043 66 D HN 0.194 nan 8.370 nan 0.000 0.500 67 P HA -0.098 nan 4.420 nan 0.000 0.220 67 P C 0.561 177.928 177.300 0.112 0.000 1.148 67 P CA 0.670 63.832 63.100 0.102 0.000 0.803 67 P CB 0.603 32.376 31.700 0.121 0.000 0.782 68 D N 0.224 120.687 120.400 0.105 0.000 2.144 68 D HA -0.068 4.572 4.640 0.000 0.000 0.200 68 D C 2.033 178.387 176.300 0.091 0.000 0.978 68 D CA 1.489 55.538 54.000 0.082 0.000 0.833 68 D CB -0.510 40.328 40.800 0.064 0.000 0.961 68 D HN 0.161 nan 8.370 nan 0.000 0.470 69 A N 0.332 123.217 122.820 0.107 0.000 2.021 69 A HA 0.015 4.336 4.320 0.000 0.000 0.216 69 A C 0.858 178.498 177.584 0.094 0.000 1.163 69 A CA -0.342 51.747 52.037 0.086 0.000 0.676 69 A CB -0.567 18.479 19.000 0.077 0.000 0.818 69 A HN 0.154 nan 8.150 nan 0.000 0.453 70 F N 2.107 122.054 119.950 -0.004 0.000 2.623 70 F HA 0.183 4.710 4.527 0.000 0.000 0.386 70 F C 0.446 176.231 175.800 -0.025 0.000 1.068 70 F CA 0.495 58.481 58.000 -0.024 0.000 1.265 70 F CB 0.463 39.427 39.000 -0.060 0.000 1.026 70 F HN 0.065 nan 8.300 nan 0.000 0.568 71 R N 6.352 126.451 120.500 -0.669 0.000 2.628 71 R HA 0.402 4.743 4.340 0.000 0.000 0.288 71 R C -1.710 174.192 176.300 -0.663 0.000 0.980 71 R CA -1.257 54.570 56.100 -0.454 0.000 0.891 71 R CB 1.716 31.873 30.300 -0.239 0.000 1.188 71 R HN 0.682 nan 8.270 nan 0.000 0.450 72 L N 3.049 124.071 121.223 -0.336 0.000 2.260 72 L HA 0.293 4.633 4.340 0.000 0.000 0.289 72 L C -0.175 176.609 176.870 -0.144 0.000 1.057 72 L CA 0.109 54.825 54.840 -0.207 0.000 0.811 72 L CB 0.710 42.748 42.059 -0.034 0.000 1.184 72 L HN 0.335 nan 8.230 nan 0.000 0.429 73 E N 6.318 126.429 120.200 -0.148 0.000 2.200 73 E HA 0.350 4.700 4.350 0.000 0.000 0.283 73 E C -0.722 175.818 176.600 -0.100 0.000 1.015 73 E CA -0.340 55.994 56.400 -0.111 0.000 0.819 73 E CB 1.809 31.443 29.700 -0.110 0.000 1.081 73 E HN 0.417 nan 8.360 nan 0.000 0.397 74 I N 3.674 124.192 120.570 -0.086 0.000 2.382 74 I HA 0.308 4.478 4.170 0.000 0.000 0.286 74 I C 0.468 176.534 176.117 -0.085 0.000 1.002 74 I CA -0.591 60.652 61.300 -0.094 0.000 1.135 74 I CB 0.833 38.786 38.000 -0.079 0.000 1.288 74 I HN 0.456 nan 8.210 nan 0.000 0.448 75 K N 3.625 123.963 120.400 -0.103 0.000 2.367 75 K HA 0.874 5.194 4.320 0.000 0.000 0.272 75 K C 0.082 176.624 176.600 -0.096 0.000 1.046 75 K CA -0.431 55.805 56.287 -0.086 0.000 0.895 75 K CB 2.101 34.554 32.500 -0.078 0.000 1.512 75 K HN 0.650 nan 8.250 nan 0.000 0.433 76 G N 0.778 109.533 108.800 -0.075 0.000 2.578 76 G HA2 -0.181 3.779 3.960 0.000 0.000 0.232 76 G HA3 -0.181 3.779 3.960 0.000 0.000 0.232 76 G C -1.062 173.805 174.900 -0.056 0.000 1.176 76 G CA -0.333 44.725 45.100 -0.070 0.000 0.968 76 G HN 0.431 nan 8.290 nan 0.000 0.583 77 K N 1.838 122.204 120.400 -0.058 0.000 2.751 77 K HA 0.454 4.774 4.320 0.000 0.000 0.252 77 K C 0.444 177.017 176.600 -0.045 0.000 1.277 77 K CA 0.611 56.872 56.287 -0.045 0.000 1.226 77 K CB -0.150 32.326 32.500 -0.040 0.000 1.658 77 K HN 1.329 nan 8.250 nan 0.000 0.303 78 V N -3.707 116.181 119.914 -0.043 0.000 2.914 78 V HA 0.647 4.767 4.120 0.000 0.000 0.314 78 V C 1.237 177.315 176.094 -0.027 0.000 1.084 78 V CA -0.840 61.437 62.300 -0.037 0.000 0.963 78 V CB 1.727 33.523 31.823 -0.045 0.000 1.025 78 V HN 0.279 nan 8.190 nan 0.000 0.432 79 G N 1.861 110.648 108.800 -0.020 0.000 2.408 79 G HA2 0.113 4.073 3.960 0.000 0.000 0.217 79 G HA3 0.113 4.073 3.960 0.000 0.000 0.217 79 G C 0.592 175.483 174.900 -0.014 0.000 1.150 79 G CA 1.190 46.281 45.100 -0.015 0.000 0.776 79 G HN 0.852 nan 8.290 nan 0.000 0.542 80 T N 2.521 117.067 114.554 -0.013 0.000 2.906 80 T HA 0.453 4.803 4.350 0.000 0.000 0.302 80 T C -2.824 171.868 174.700 -0.014 0.000 1.002 80 T CA -0.896 61.198 62.100 -0.010 0.000 0.988 80 T CB 2.866 71.732 68.868 -0.003 0.000 0.972 80 T HN -0.048 nan 8.240 nan 0.000 0.447 81 P HA 0.284 nan 4.420 nan 0.000 0.268 81 P C -0.860 176.429 177.300 -0.018 0.000 1.205 81 P CA -0.331 62.753 63.100 -0.027 0.000 0.771 81 P CB 0.884 32.566 31.700 -0.030 0.000 0.858 82 L N 1.407 122.617 121.223 -0.022 0.000 2.362 82 L HA 0.497 4.837 4.340 0.000 0.000 0.271 82 L C 0.466 177.321 176.870 -0.024 0.000 1.002 82 L CA -0.646 54.190 54.840 -0.006 0.000 0.818 82 L CB 2.142 44.212 42.059 0.018 0.000 1.298 82 L HN 0.310 nan 8.230 nan 0.000 0.420 83 S N 3.521 119.211 115.700 -0.016 0.000 2.718 83 S HA 0.621 5.091 4.470 0.000 0.000 0.294 83 S C -0.881 173.711 174.600 -0.014 0.000 1.157 83 S CA -0.547 57.631 58.200 -0.036 0.000 1.121 83 S CB 0.193 63.367 63.200 -0.043 0.000 1.015 83 S HN 0.449 nan 8.310 nan 0.000 0.479 84 L N 4.493 125.708 121.223 -0.012 0.000 2.296 84 L HA 0.525 4.865 4.340 0.000 0.000 0.286 84 L C 0.807 177.699 176.870 0.037 0.000 1.023 84 L CA -0.728 54.135 54.840 0.038 0.000 0.812 84 L CB 1.795 43.895 42.059 0.069 0.000 1.223 84 L HN 0.714 nan 8.230 nan 0.000 0.421 85 S N 2.746 118.481 115.700 0.058 0.000 2.600 85 S HA 0.307 4.778 4.470 0.000 0.000 0.265 85 S C 1.150 175.812 174.600 0.102 0.000 1.325 85 S CA -0.666 57.582 58.200 0.081 0.000 1.002 85 S CB 0.931 64.165 63.200 0.056 0.000 0.921 85 S HN 0.583 nan 8.310 nan 0.000 0.554 86 L N 0.712 122.000 121.223 0.109 0.000 2.046 86 L HA -0.141 4.199 4.340 0.000 0.000 0.208 86 L C 3.100 179.941 176.870 -0.048 0.000 1.077 86 L CA 1.762 56.612 54.840 0.018 0.000 0.747 86 L CB -0.676 41.354 42.059 -0.048 0.000 0.896 86 L HN 0.863 nan 8.230 nan 0.000 0.432 87 Q N 0.193 119.980 119.800 -0.021 0.000 2.096 87 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 87 Q C 1.743 177.745 176.000 0.003 0.000 0.982 87 Q CA 1.998 57.782 55.803 -0.030 0.000 0.850 87 Q CB 0.052 28.782 28.738 -0.012 0.000 0.901 87 Q HN 0.461 nan 8.270 nan 0.000 0.422 88 D N 0.496 120.925 120.400 0.049 0.000 2.106 88 D HA -0.196 4.444 4.640 0.000 0.000 0.191 88 D C 2.016 178.453 176.300 0.228 0.000 0.997 88 D CA 1.201 55.266 54.000 0.109 0.000 0.834 88 D CB -0.374 40.513 40.800 0.143 0.000 0.956 88 D HN 0.306 nan 8.370 nan 0.000 0.448 89 L N 0.407 121.759 121.223 0.215 0.000 2.042 89 L HA -0.192 4.148 4.340 0.000 0.000 0.210 89 L C 2.352 179.369 176.870 0.245 0.000 1.076 89 L CA 1.343 56.347 54.840 0.275 0.000 0.749 89 L CB -0.293 41.857 42.059 0.153 0.000 0.893 89 L HN 0.005 nan 8.230 nan 0.000 0.432 90 K N -0.542 119.848 120.400 -0.017 0.000 2.155 90 K HA -0.074 4.246 4.320 0.000 0.000 0.203 90 K C 1.642 178.254 176.600 0.020 0.000 1.052 90 K CA 1.072 57.283 56.287 -0.126 0.000 0.948 90 K CB -0.032 32.255 32.500 -0.355 0.000 0.728 90 K HN 0.278 nan 8.250 nan 0.000 0.448 91 N N 0.353 119.071 118.700 0.030 0.000 2.454 91 N HA -0.037 4.703 4.740 0.000 0.000 0.177 91 N C 0.660 176.155 175.510 -0.026 0.000 1.049 91 N CA 0.853 53.904 53.050 0.002 0.000 0.887 91 N CB 0.348 38.823 38.487 -0.020 0.000 1.095 91 N HN 0.072 nan 8.380 nan 0.000 0.446 92 D N -0.731 119.637 120.400 -0.054 0.000 2.367 92 D HA 0.129 4.769 4.640 0.000 0.000 0.207 92 D C -0.430 175.529 176.300 -0.570 0.000 1.034 92 D CA 0.317 54.123 54.000 -0.323 0.000 0.861 92 D CB 0.353 40.868 40.800 -0.475 0.000 0.943 92 D HN 0.117 nan 8.370 nan 0.000 0.515 93 F N 1.130 121.094 119.950 0.023 0.000 2.551 93 F HA 0.369 4.897 4.527 0.000 0.000 0.316 93 F C -1.918 173.905 175.800 0.038 0.000 1.089 93 F CA -2.480 55.537 58.000 0.028 0.000 0.915 93 F CB 1.398 40.420 39.000 0.036 0.000 1.186 93 F HN -0.324 nan 8.300 nan 0.000 0.456 94 P HA 0.234 nan 4.420 nan 0.000 0.269 94 P C -0.948 176.434 177.300 0.136 0.000 1.209 94 P CA -0.222 62.953 63.100 0.125 0.000 0.776 94 P CB 0.875 32.625 31.700 0.082 0.000 0.876 95 A N 2.650 125.537 122.820 0.112 0.000 2.316 95 A HA 0.563 4.883 4.320 0.000 0.000 0.284 95 A C 0.451 178.049 177.584 0.024 0.000 1.115 95 A CA -0.283 51.806 52.037 0.086 0.000 0.812 95 A CB 0.167 19.245 19.000 0.130 0.000 1.064 95 A HN 0.632 nan 8.150 nan 0.000 0.489 96 S N 1.252 116.933 115.700 -0.032 0.000 2.600 96 S HA 0.783 5.253 4.470 0.000 0.000 0.300 96 S C -0.774 173.793 174.600 -0.055 0.000 1.087 96 S CA -0.792 57.385 58.200 -0.039 0.000 0.965 96 S CB 1.685 64.850 63.200 -0.057 0.000 1.089 96 S HN 0.713 nan 8.310 nan 0.000 0.496 97 E N -0.085 120.102 120.200 -0.022 0.000 2.293 97 E HA 0.693 5.043 4.350 0.000 0.000 0.270 97 E C -1.851 174.765 176.600 0.028 0.000 0.879 97 E CA -0.921 55.477 56.400 -0.003 0.000 0.756 97 E CB 2.490 32.194 29.700 0.006 0.000 1.208 97 E HN 0.438 nan 8.360 nan 0.000 0.428 98 V N 2.563 122.520 119.914 0.072 0.000 2.851 98 V HA 0.259 4.380 4.120 0.000 0.000 0.307 98 V C -1.371 174.838 176.094 0.192 0.000 1.129 98 V CA -0.642 61.732 62.300 0.125 0.000 0.932 98 V CB 2.162 34.044 31.823 0.099 0.000 1.024 98 V HN 0.432 nan 8.190 nan 0.000 0.426 99 V N 6.245 126.261 119.914 0.170 0.000 2.368 99 V HA 0.816 4.936 4.120 0.000 0.000 0.266 99 V C 0.492 176.750 176.094 0.273 0.000 1.045 99 V CA 0.444 62.838 62.300 0.156 0.000 0.899 99 V CB 0.825 32.698 31.823 0.083 0.000 1.006 99 V HN 1.133 nan 8.190 nan 0.000 0.470 100 A N 4.835 127.898 122.820 0.405 0.000 2.422 100 A HA 0.781 5.101 4.320 0.000 0.000 0.302 100 A C -0.757 177.125 177.584 0.497 0.000 1.041 100 A CA -0.581 51.746 52.037 0.484 0.000 0.708 100 A CB 1.755 21.015 19.000 0.433 0.000 1.257 100 A HN 0.518 nan 8.150 nan 0.000 0.414 101 V N 2.513 122.587 119.914 0.268 0.000 2.572 101 V HA 0.129 4.249 4.120 0.000 0.000 0.291 101 V C 0.350 176.580 176.094 0.228 0.000 1.039 101 V CA -0.093 62.208 62.300 0.001 0.000 1.055 101 V CB 0.839 32.408 31.823 -0.423 0.000 0.969 101 V HN 0.863 nan 8.190 nan 0.000 0.482 102 N N 4.464 123.205 118.700 0.069 0.000 2.408 102 N HA 0.370 5.110 4.740 0.000 0.000 0.280 102 N C -0.806 174.720 175.510 0.027 0.000 1.002 102 N CA -0.378 52.478 53.050 -0.323 0.000 0.907 102 N CB 1.391 39.627 38.487 -0.417 0.000 1.161 102 N HN 0.811 nan 8.380 nan 0.000 0.488 103 Q N 3.406 123.245 119.800 0.065 0.000 2.305 103 Q HA 0.345 4.685 4.340 0.000 0.000 0.271 103 Q C -1.144 175.009 176.000 0.256 0.000 1.046 103 Q CA -0.774 55.031 55.803 0.004 0.000 0.798 103 Q CB 1.423 30.006 28.738 -0.257 0.000 1.286 103 Q HN 0.750 nan 8.270 nan 0.000 0.435 104 C N 2.757 122.133 119.300 0.128 0.000 2.642 104 C HA 0.101 4.562 4.460 0.000 0.000 0.420 104 C C 1.859 177.067 174.990 0.363 0.000 1.349 104 C CA 0.393 59.566 59.018 0.258 0.000 1.821 104 C CB -0.073 27.765 27.740 0.163 0.000 2.637 104 C HN 1.091 nan 8.230 nan 0.000 0.605 105 S N 3.691 119.575 115.700 0.307 0.000 2.393 105 S HA -0.179 4.291 4.470 0.000 0.000 0.234 105 S C 1.593 176.263 174.600 0.117 0.000 1.064 105 S CA 2.079 60.249 58.200 -0.051 0.000 1.088 105 S CB -0.318 62.770 63.200 -0.187 0.000 0.939 105 S HN 1.065 nan 8.310 nan 0.000 0.448 106 G N 0.948 109.923 108.800 0.293 0.000 3.523 106 G HA2 0.152 4.112 3.960 0.000 0.000 0.270 106 G HA3 0.152 4.112 3.960 0.000 0.000 0.270 106 G C 0.045 175.037 174.900 0.153 0.000 1.134 106 G CA -0.503 44.754 45.100 0.262 0.000 0.825 106 G HN 0.333 nan 8.290 nan 0.000 0.534 107 N N 1.189 119.979 118.700 0.149 0.000 2.357 107 N HA 0.021 4.761 4.740 0.000 0.000 0.257 107 N C 1.080 176.685 175.510 0.158 0.000 1.250 107 N CA 1.156 54.270 53.050 0.107 0.000 0.862 107 N CB 0.336 38.866 38.487 0.071 0.000 1.066 107 N HN 0.116 nan 8.380 nan 0.000 0.468 108 S N 0.228 116.035 115.700 0.178 0.000 3.018 108 S HA -0.234 4.236 4.470 0.000 0.000 0.274 108 S C 1.244 175.929 174.600 0.142 0.000 1.300 108 S CA 0.846 59.228 58.200 0.304 0.000 1.179 108 S CB -1.487 61.929 63.200 0.361 0.000 1.427 108 S HN 0.842 nan 8.310 nan 0.000 0.668 109 R N 1.626 122.122 120.500 -0.006 0.000 2.117 109 R HA -0.136 4.204 4.340 0.000 0.000 0.243 109 R C 2.331 178.444 176.300 -0.312 0.000 1.143 109 R CA 2.055 58.084 56.100 -0.120 0.000 0.968 109 R CB -1.009 29.219 30.300 -0.119 0.000 0.863 109 R HN 0.532 nan 8.270 nan 0.000 0.444 110 G N -0.389 108.022 108.800 -0.649 0.000 2.479 110 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 110 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 110 G C 0.850 175.118 174.900 -1.054 0.000 1.115 110 G CA 0.554 44.748 45.100 -1.510 0.000 0.757 110 G HN 0.341 nan 8.290 nan 0.000 0.560 111 F N 0.254 120.067 119.950 -0.228 0.000 2.776 111 F HA 0.290 4.817 4.527 0.000 0.000 0.300 111 F C 1.244 177.040 175.800 -0.006 0.000 1.116 111 F CA -0.980 57.008 58.000 -0.021 0.000 1.375 111 F CB -0.035 39.005 39.000 0.065 0.000 1.109 111 F HN -0.215 nan 8.300 nan 0.000 0.585 112 V N 1.268 121.236 119.914 0.089 0.000 2.655 112 V HA 0.046 4.166 4.120 0.000 0.000 0.300 112 V C -0.106 176.085 176.094 0.161 0.000 1.044 112 V CA 0.171 62.538 62.300 0.111 0.000 1.095 112 V CB 0.889 32.710 31.823 -0.003 0.000 0.952 112 V HN 0.034 nan 8.190 nan 0.000 0.485 113 E N 6.056 126.403 120.200 0.245 0.000 2.241 113 E HA 0.488 4.838 4.350 0.000 0.000 0.263 113 E C -2.498 174.207 176.600 0.176 0.000 0.882 113 E CA -1.881 54.634 56.400 0.191 0.000 0.769 113 E CB 1.831 31.603 29.700 0.120 0.000 1.185 113 E HN 0.466 nan 8.360 nan 0.000 0.415 114 P HA 0.129 nan 4.420 nan 0.000 0.269 114 P C -0.407 177.045 177.300 0.254 0.000 1.215 114 P CA -0.412 62.747 63.100 0.099 0.000 0.780 114 P CB 0.577 32.264 31.700 -0.020 0.000 0.898 115 R N 0.663 121.241 120.500 0.129 0.000 2.697 115 R HA 0.171 4.511 4.340 0.000 0.000 0.265 115 R C 0.298 176.661 176.300 0.104 0.000 1.009 115 R CA 0.046 56.189 56.100 0.072 0.000 1.099 115 R CB -0.286 30.017 30.300 0.005 0.000 0.965 115 R HN 0.456 nan 8.270 nan 0.000 0.428 116 V N -1.434 118.493 119.914 0.021 0.000 3.001 116 V HA 0.770 4.890 4.120 0.000 0.000 0.314 116 V C 0.521 176.576 176.094 -0.065 0.000 1.099 116 V CA -0.986 61.308 62.300 -0.010 0.000 0.989 116 V CB 1.924 33.679 31.823 -0.115 0.000 1.040 116 V HN 0.769 nan 8.190 nan 0.000 0.434 117 G N 0.166 108.936 108.800 -0.051 0.000 2.594 117 G HA2 0.630 4.590 3.960 0.000 0.000 0.243 117 G HA3 0.630 4.590 3.960 0.000 0.000 0.243 117 G C 0.421 175.280 174.900 -0.069 0.000 1.229 117 G CA 0.430 45.502 45.100 -0.046 0.000 0.843 117 G HN 2.235 nan 8.290 nan 0.000 0.578 118 G N -0.924 107.856 108.800 -0.033 0.000 2.280 118 G HA2 0.461 4.421 3.960 0.000 0.000 0.277 118 G HA3 0.461 4.421 3.960 0.000 0.000 0.277 118 G C 0.240 175.142 174.900 0.003 0.000 1.288 118 G CA 0.076 45.169 45.100 -0.012 0.000 1.075 118 G HN 1.596 nan 8.290 nan 0.000 0.480 119 G N 0.131 108.948 108.800 0.028 0.000 2.367 119 G HA2 0.462 4.422 3.960 0.000 0.000 0.280 119 G HA3 0.462 4.422 3.960 0.000 0.000 0.280 119 G C 0.154 175.045 174.900 -0.014 0.000 1.175 119 G CA 0.006 45.127 45.100 0.035 0.000 1.001 119 G HN 0.477 nan 8.290 nan 0.000 0.437 120 Q N 2.817 122.603 119.800 -0.023 0.000 2.844 120 Q HA 0.207 4.548 4.340 0.000 0.000 0.235 120 Q C 0.231 176.216 176.000 -0.024 0.000 1.336 120 Q CA 0.119 55.850 55.803 -0.120 0.000 1.026 120 Q CB 0.709 29.392 28.738 -0.092 0.000 1.513 120 Q HN 0.500 nan 8.270 nan 0.000 0.577 121 L N 0.420 121.611 121.223 -0.053 0.000 2.325 121 L HA 0.540 4.881 4.340 0.000 0.000 0.279 121 L C 0.866 177.798 176.870 0.103 0.000 1.054 121 L CA -0.629 54.257 54.840 0.077 0.000 0.804 121 L CB 1.172 43.268 42.059 0.061 0.000 1.200 121 L HN 0.399 nan 8.230 nan 0.000 0.436 122 A N 2.276 125.277 122.820 0.302 0.000 2.918 122 A HA 0.195 4.515 4.320 0.000 0.000 0.217 122 A C 0.828 178.638 177.584 0.376 0.000 1.936 122 A CA -0.121 52.151 52.037 0.391 0.000 0.878 122 A CB -0.036 19.188 19.000 0.373 0.000 1.828 122 A HN 0.805 nan 8.150 nan 0.000 0.716 123 N N 0.015 118.952 118.700 0.395 0.000 2.314 123 N HA 0.051 4.791 4.740 0.000 0.000 0.200 123 N C 1.029 176.577 175.510 0.062 0.000 1.135 123 N CA 0.826 53.995 53.050 0.200 0.000 0.835 123 N CB 0.207 38.735 38.487 0.068 0.000 0.989 123 N HN 0.617 nan 8.380 nan 0.000 0.478 124 G N -0.200 108.698 108.800 0.164 0.000 3.042 124 G HA2 0.155 4.115 3.960 0.000 0.000 0.212 124 G HA3 0.155 4.115 3.960 0.000 0.000 0.212 124 G C 0.698 175.585 174.900 -0.021 0.000 1.166 124 G CA -0.059 45.178 45.100 0.228 0.000 0.767 124 G HN 0.267 nan 8.290 nan 0.000 0.546 125 A N 1.128 123.795 122.820 -0.254 0.000 3.202 125 A HA 0.673 4.993 4.320 0.000 0.000 0.258 125 A C 0.354 177.135 177.584 -1.339 0.000 1.572 125 A CA -0.320 51.185 52.037 -0.887 0.000 1.241 125 A CB -0.969 17.763 19.000 -0.447 0.000 1.127 125 A HN 0.529 nan 8.150 nan 0.000 0.648 126 M N -1.758 117.259 119.600 -0.972 0.000 2.578 126 M HA 0.818 5.298 4.480 0.000 0.000 0.276 126 M C -0.420 175.776 176.300 -0.173 0.000 1.245 126 M CA -0.436 54.534 55.300 -0.550 0.000 0.871 126 M CB 1.830 34.238 32.600 -0.320 0.000 1.722 126 M HN 0.393 nan 8.290 nan 0.000 0.473 127 G N 1.047 109.744 108.800 -0.172 0.000 2.601 127 G HA2 0.509 4.469 3.960 0.000 0.000 0.291 127 G HA3 0.509 4.469 3.960 0.000 0.000 0.291 127 G C -2.689 172.049 174.900 -0.270 0.000 1.456 127 G CA -0.658 44.195 45.100 -0.412 0.000 0.804 127 G HN 0.865 nan 8.290 nan 0.000 0.499 128 N N -0.497 118.033 118.700 -0.283 0.000 2.346 128 N HA 0.807 5.548 4.740 0.000 0.000 0.289 128 N C -0.376 175.138 175.510 0.007 0.000 1.027 128 N CA 0.123 52.978 53.050 -0.325 0.000 0.864 128 N CB 1.974 39.869 38.487 -0.987 0.000 1.370 128 N HN 1.033 nan 8.380 nan 0.000 0.481 129 A N 2.557 125.342 122.820 -0.059 0.000 2.587 129 A HA 0.628 4.948 4.320 0.000 0.000 0.293 129 A C -1.067 176.160 177.584 -0.595 0.000 1.087 129 A CA -0.807 50.962 52.037 -0.446 0.000 0.692 129 A CB 1.284 19.684 19.000 -1.000 0.000 1.291 129 A HN 0.677 nan 8.150 nan 0.000 0.407 130 R N 0.970 121.165 120.500 -0.508 0.000 2.205 130 R HA 0.390 4.730 4.340 0.000 0.000 0.342 130 R C -1.650 174.405 176.300 -0.408 0.000 1.058 130 R CA -0.171 55.745 56.100 -0.307 0.000 0.904 130 R CB 0.311 30.513 30.300 -0.164 0.000 1.089 130 R HN 0.642 nan 8.270 nan 0.000 0.471 131 W N 4.200 125.458 121.300 -0.070 0.000 2.417 131 W HA 0.434 5.095 4.660 0.000 0.000 0.317 131 W C 0.312 176.731 176.519 -0.166 0.000 1.121 131 W CA -0.747 56.519 57.345 -0.132 0.000 1.208 131 W CB 1.053 30.418 29.460 -0.158 0.000 1.253 131 W HN 0.317 nan 8.180 nan 0.000 0.533 132 R N 1.852 122.348 120.500 -0.006 0.000 2.686 132 R HA 0.816 5.156 4.340 0.000 0.000 0.286 132 R C -0.067 175.922 176.300 -0.520 0.000 0.969 132 R CA -0.315 55.687 56.100 -0.164 0.000 0.898 132 R CB 1.661 31.908 30.300 -0.087 0.000 1.183 132 R HN 0.778 nan 8.270 nan 0.000 0.456 133 G N 1.242 109.675 108.800 -0.612 0.000 2.435 133 G HA2 0.235 4.195 3.960 0.000 0.000 0.228 133 G HA3 0.235 4.195 3.960 0.000 0.000 0.228 133 G C -1.839 172.805 174.900 -0.425 0.000 1.198 133 G CA -0.403 44.089 45.100 -1.013 0.000 0.948 133 G HN 0.415 nan 8.290 nan 0.000 0.487 134 V N 2.231 121.971 119.914 -0.288 0.000 2.417 134 V HA 0.519 4.639 4.120 0.000 0.000 0.291 134 V C -2.238 173.738 176.094 -0.196 0.000 1.024 134 V CA -1.432 60.779 62.300 -0.147 0.000 0.861 134 V CB 1.842 33.578 31.823 -0.144 0.000 0.985 134 V HN 0.509 nan 8.190 nan 0.000 0.436 135 P HA 0.042 nan 4.420 nan 0.000 0.265 135 P C 0.663 177.856 177.300 -0.179 0.000 1.193 135 P CA -0.119 62.885 63.100 -0.161 0.000 0.765 135 P CB 0.694 32.334 31.700 -0.100 0.000 0.823 136 L N 5.165 126.268 121.223 -0.201 0.000 2.079 136 L HA -0.189 4.151 4.340 0.000 0.000 0.210 136 L C 2.203 178.994 176.870 -0.133 0.000 1.081 136 L CA 1.917 56.651 54.840 -0.177 0.000 0.752 136 L CB -0.974 40.986 42.059 -0.165 0.000 0.896 136 L HN 0.322 nan 8.230 nan 0.000 0.433 137 K N -0.566 119.769 120.400 -0.109 0.000 2.107 137 K HA -0.290 4.030 4.320 0.000 0.000 0.211 137 K C 1.906 178.480 176.600 -0.043 0.000 1.049 137 K CA 1.879 58.125 56.287 -0.068 0.000 0.927 137 K CB -0.304 32.163 32.500 -0.055 0.000 0.714 137 K HN 0.503 nan 8.250 nan 0.000 0.452 138 A N 0.383 123.177 122.820 -0.042 0.000 1.898 138 A HA -0.070 4.250 4.320 0.000 0.000 0.216 138 A C 2.245 179.849 177.584 0.034 0.000 1.181 138 A CA 1.488 53.549 52.037 0.039 0.000 0.620 138 A CB -0.439 18.631 19.000 0.116 0.000 0.819 138 A HN 0.188 nan 8.150 nan 0.000 0.442 139 V N 0.239 120.044 119.914 -0.180 0.000 2.307 139 V HA -0.235 3.885 4.120 0.000 0.000 0.245 139 V C 2.570 178.626 176.094 -0.064 0.000 1.045 139 V CA 1.876 64.037 62.300 -0.231 0.000 1.024 139 V CB -0.772 30.812 31.823 -0.398 0.000 0.651 139 V HN 0.560 nan 8.190 nan 0.000 0.449 140 L N -0.157 121.024 121.223 -0.070 0.000 2.046 140 L HA -0.229 4.111 4.340 0.000 0.000 0.208 140 L C 2.597 179.458 176.870 -0.015 0.000 1.077 140 L CA 2.075 56.886 54.840 -0.048 0.000 0.747 140 L CB -0.631 41.392 42.059 -0.061 0.000 0.896 140 L HN 0.434 nan 8.230 nan 0.000 0.432 141 E N 0.662 120.864 120.200 0.003 0.000 2.085 141 E HA -0.313 4.037 4.350 0.000 0.000 0.194 141 E C 2.142 178.768 176.600 0.043 0.000 0.994 141 E CA 1.593 58.007 56.400 0.022 0.000 0.801 141 E CB 0.115 29.833 29.700 0.031 0.000 0.743 141 E HN 0.152 nan 8.360 nan 0.000 0.453 142 K N 0.616 121.069 120.400 0.089 0.000 2.026 142 K HA -0.100 4.220 4.320 0.000 0.000 0.208 142 K C 1.794 178.429 176.600 0.058 0.000 1.048 142 K CA 1.613 57.964 56.287 0.107 0.000 0.929 142 K CB -0.570 32.075 32.500 0.241 0.000 0.713 142 K HN 0.189 nan 8.250 nan 0.000 0.439 143 A N -0.235 122.609 122.820 0.039 0.000 1.933 143 A HA 0.148 4.468 4.320 0.000 0.000 0.218 143 A C 1.050 178.633 177.584 -0.002 0.000 1.175 143 A CA 1.289 53.331 52.037 0.009 0.000 0.628 143 A CB -0.981 18.009 19.000 -0.016 0.000 0.814 143 A HN 0.652 nan 8.150 nan 0.000 0.444 144 G N -1.090 107.709 108.800 -0.003 0.000 2.929 144 G HA2 0.036 3.996 3.960 0.000 0.000 0.335 144 G HA3 0.036 3.996 3.960 0.000 0.000 0.335 144 G C -0.385 174.505 174.900 -0.018 0.000 1.054 144 G CA -0.311 44.785 45.100 -0.007 0.000 1.067 144 G HN 0.909 nan 8.290 nan 0.000 0.472 145 V N 3.308 123.209 119.914 -0.022 0.000 2.585 145 V HA 0.186 4.306 4.120 0.000 0.000 0.296 145 V C 1.110 177.190 176.094 -0.023 0.000 1.035 145 V CA 0.219 62.501 62.300 -0.029 0.000 1.084 145 V CB 1.220 33.023 31.823 -0.033 0.000 0.953 145 V HN 0.730 nan 8.190 nan 0.000 0.483 146 Q N 2.879 122.664 119.800 -0.025 0.000 2.259 146 Q HA 0.578 4.918 4.340 0.000 0.000 0.249 146 Q C 0.253 176.243 176.000 -0.017 0.000 0.914 146 Q CA -0.529 55.262 55.803 -0.019 0.000 0.904 146 Q CB 1.374 30.101 28.738 -0.019 0.000 1.213 146 Q HN 0.889 nan 8.270 nan 0.000 0.428 147 A N 1.072 123.884 122.820 -0.012 0.000 2.561 147 A HA 0.359 4.679 4.320 0.000 0.000 0.234 147 A C 1.212 178.790 177.584 -0.009 0.000 1.055 147 A CA 0.927 52.959 52.037 -0.010 0.000 0.756 147 A CB -0.529 18.466 19.000 -0.007 0.000 0.986 147 A HN 1.036 nan 8.150 nan 0.000 0.505 148 G N 0.478 109.273 108.800 -0.008 0.000 2.213 148 G HA2 0.157 4.117 3.960 0.000 0.000 0.236 148 G HA3 0.157 4.117 3.960 0.000 0.000 0.236 148 G C 0.667 175.562 174.900 -0.009 0.000 0.991 148 G CA 0.451 45.547 45.100 -0.006 0.000 0.629 148 G HN 2.291 nan 8.290 nan 0.000 0.517 149 A N 0.064 122.875 122.820 -0.015 0.000 2.540 149 A HA 0.593 4.913 4.320 0.000 0.000 0.239 149 A C 1.199 178.773 177.584 -0.016 0.000 1.061 149 A CA 1.496 53.519 52.037 -0.023 0.000 0.758 149 A CB 0.269 19.249 19.000 -0.034 0.000 0.991 149 A HN 0.464 nan 8.150 nan 0.000 0.502 150 K N 0.352 120.744 120.400 -0.014 0.000 2.403 150 K HA 0.144 4.464 4.320 0.000 0.000 0.199 150 K C 0.316 176.915 176.600 -0.002 0.000 1.199 150 K CA 0.440 56.727 56.287 -0.001 0.000 0.924 150 K CB 0.459 32.967 32.500 0.013 0.000 1.137 150 K HN 0.847 nan 8.250 nan 0.000 0.510 151 Q N 0.466 120.255 119.800 -0.019 0.000 2.553 151 Q HA 0.471 4.812 4.340 0.000 0.000 0.293 151 Q C -1.433 174.499 176.000 -0.113 0.000 1.038 151 Q CA -0.866 54.917 55.803 -0.032 0.000 0.777 151 Q CB 3.234 31.980 28.738 0.014 0.000 1.487 151 Q HN -0.171 nan 8.270 nan 0.000 0.426 152 V N 0.977 120.786 119.914 -0.174 0.000 2.531 152 V HA 0.456 4.577 4.120 0.000 0.000 0.301 152 V C -0.159 175.552 176.094 -0.639 0.000 1.034 152 V CA -0.681 61.375 62.300 -0.408 0.000 0.865 152 V CB 1.719 33.288 31.823 -0.423 0.000 0.995 152 V HN 0.957 nan 8.190 nan 0.000 0.424 153 T N 1.198 115.290 114.554 -0.771 0.000 2.929 153 T HA 0.827 5.177 4.350 0.000 0.000 0.284 153 T C -0.988 173.116 174.700 -0.993 0.000 1.014 153 T CA -0.438 61.180 62.100 -0.803 0.000 1.051 153 T CB 1.352 69.700 68.868 -0.868 0.000 1.028 153 T HN 0.222 nan 8.240 nan 0.000 0.485 154 F N 0.308 120.096 119.950 -0.271 0.000 2.539 154 F HA 0.701 5.228 4.527 0.000 0.000 0.318 154 F C 0.555 176.273 175.800 -0.136 0.000 1.135 154 F CA -0.638 57.255 58.000 -0.178 0.000 0.915 154 F CB 2.519 41.427 39.000 -0.153 0.000 1.176 154 F HN 1.096 nan 8.300 nan 0.000 0.440 155 G N 0.532 109.374 108.800 0.070 0.000 2.612 155 G HA2 0.673 4.633 3.960 0.000 0.000 0.298 155 G HA3 0.673 4.633 3.960 0.000 0.000 0.298 155 G C -1.062 173.914 174.900 0.126 0.000 1.336 155 G CA -0.815 44.337 45.100 0.085 0.000 0.953 155 G HN 0.922 nan 8.290 nan 0.000 0.482 156 G N -0.929 107.977 108.800 0.177 0.000 3.013 156 G HA2 0.481 4.441 3.960 0.000 0.000 0.278 156 G HA3 0.481 4.441 3.960 0.000 0.000 0.278 156 G C 0.786 175.798 174.900 0.188 0.000 1.353 156 G CA -0.855 44.369 45.100 0.207 0.000 1.043 156 G HN 0.566 nan 8.290 nan 0.000 0.523 157 L N 0.271 121.619 121.223 0.209 0.000 2.362 157 L HA 0.063 4.403 4.340 0.000 0.000 0.219 157 L C 0.958 177.884 176.870 0.093 0.000 1.134 157 L CA 0.406 55.325 54.840 0.131 0.000 0.807 157 L CB -0.544 41.579 42.059 0.106 0.000 0.927 157 L HN 0.565 nan 8.230 nan 0.000 0.447 158 D N 0.346 120.824 120.400 0.131 0.000 2.344 158 D HA 0.383 5.023 4.640 0.000 0.000 0.244 158 D C 0.204 176.577 176.300 0.121 0.000 1.134 158 D CA 0.026 54.086 54.000 0.099 0.000 0.930 158 D CB 1.702 42.580 40.800 0.131 0.000 1.175 158 D HN 0.003 nan 8.370 nan 0.000 0.437 159 G N -0.841 108.018 108.800 0.098 0.000 2.660 159 G HA2 0.537 4.497 3.960 0.000 0.000 0.290 159 G HA3 0.537 4.497 3.960 0.000 0.000 0.290 159 G C -3.134 171.834 174.900 0.113 0.000 1.432 159 G CA -1.311 43.860 45.100 0.118 0.000 0.807 159 G HN 0.454 nan 8.290 nan 0.000 0.485 160 P HA 0.228 nan 4.420 nan 0.000 0.275 160 P C 1.080 178.432 177.300 0.087 0.000 1.228 160 P CA -0.312 62.864 63.100 0.127 0.000 0.786 160 P CB 1.854 33.641 31.700 0.145 0.000 0.927 161 V N 2.463 122.423 119.914 0.076 0.000 2.427 161 V HA -0.110 4.010 4.120 0.000 0.000 0.248 161 V C 1.400 177.524 176.094 0.049 0.000 1.051 161 V CA 1.522 63.855 62.300 0.055 0.000 1.048 161 V CB -0.626 31.227 31.823 0.050 0.000 0.666 161 V HN 0.461 nan 8.190 nan 0.000 0.456 162 I N 1.390 121.991 120.570 0.053 0.000 2.355 162 I HA 0.260 4.430 4.170 0.000 0.000 0.288 162 I C -1.370 174.776 176.117 0.047 0.000 0.999 162 I CA -1.872 59.453 61.300 0.042 0.000 1.163 162 I CB 2.442 40.462 38.000 0.034 0.000 1.316 162 I HN 0.061 nan 8.210 nan 0.000 0.454 163 P HA -0.166 nan 4.420 nan 0.000 0.219 163 P C 0.994 178.320 177.300 0.043 0.000 1.146 163 P CA 1.270 64.399 63.100 0.049 0.000 0.808 163 P CB 0.259 31.983 31.700 0.041 0.000 0.779 164 E N -0.450 119.766 120.200 0.026 0.000 2.204 164 E HA -0.056 4.294 4.350 0.000 0.000 0.195 164 E C 0.241 176.836 176.600 -0.009 0.000 0.990 164 E CA 0.670 57.074 56.400 0.007 0.000 0.821 164 E CB -0.431 29.266 29.700 -0.005 0.000 0.750 164 E HN 0.272 nan 8.360 nan 0.000 0.477 165 T N 3.425 117.985 114.554 0.010 0.000 2.902 165 T HA 0.079 4.429 4.350 0.000 0.000 0.301 165 T C -2.376 172.355 174.700 0.052 0.000 1.012 165 T CA -1.070 61.033 62.100 0.005 0.000 1.151 165 T CB 0.752 69.661 68.868 0.068 0.000 0.946 165 T HN -0.026 nan 8.240 nan 0.000 0.542 166 P HA 0.191 nan 4.420 nan 0.000 0.267 166 P C -0.305 177.273 177.300 0.464 0.000 1.205 166 P CA -0.332 62.842 63.100 0.123 0.000 0.765 166 P CB 0.316 31.934 31.700 -0.136 0.000 0.828 167 D N 1.529 122.160 120.400 0.384 0.000 2.443 167 D HA 0.024 4.664 4.640 0.000 0.000 0.239 167 D C -0.362 176.241 176.300 0.504 0.000 1.136 167 D CA 0.295 54.528 54.000 0.388 0.000 0.879 167 D CB -0.006 40.955 40.800 0.268 0.000 1.195 167 D HN 0.248 nan 8.370 nan 0.000 0.443 168 F N 3.864 123.914 119.950 0.166 0.000 2.494 168 F HA 0.284 4.811 4.527 0.000 0.000 0.351 168 F C -0.760 175.074 175.800 0.057 0.000 1.205 168 F CA -0.180 57.748 58.000 -0.120 0.000 1.125 168 F CB 0.049 38.854 39.000 -0.326 0.000 1.268 168 F HN -0.032 nan 8.300 nan 0.000 0.593 169 V N 6.189 125.963 119.914 -0.233 0.000 2.623 169 V HA 0.452 4.572 4.120 0.000 0.000 0.304 169 V C -0.476 175.536 176.094 -0.136 0.000 1.054 169 V CA -1.029 61.203 62.300 -0.114 0.000 0.882 169 V CB 1.879 33.758 31.823 0.094 0.000 1.002 169 V HN 0.392 nan 8.190 nan 0.000 0.424 170 K N 2.450 122.743 120.400 -0.177 0.000 2.295 170 K HA 0.962 5.282 4.320 0.000 0.000 0.239 170 K C -0.479 176.180 176.600 0.099 0.000 0.991 170 K CA -0.656 55.607 56.287 -0.040 0.000 0.845 170 K CB 2.698 35.127 32.500 -0.119 0.000 1.197 170 K HN 0.837 nan 8.250 nan 0.000 0.441 171 A N 1.523 124.494 122.820 0.251 0.000 2.475 171 A HA 0.781 5.102 4.320 0.000 0.000 0.301 171 A C -1.224 176.519 177.584 0.265 0.000 1.059 171 A CA -0.707 51.454 52.037 0.207 0.000 0.710 171 A CB 1.102 20.189 19.000 0.145 0.000 1.288 171 A HN 0.513 nan 8.150 nan 0.000 0.408 172 L N 1.181 122.518 121.223 0.189 0.000 2.323 172 L HA 0.578 4.918 4.340 0.000 0.000 0.265 172 L C 0.890 177.778 176.870 0.030 0.000 1.012 172 L CA -0.911 53.943 54.840 0.022 0.000 0.820 172 L CB 2.299 44.264 42.059 -0.158 0.000 1.334 172 L HN 0.935 nan 8.230 nan 0.000 0.427 173 S N 0.372 116.093 115.700 0.036 0.000 2.576 173 S HA 0.039 4.510 4.470 0.000 0.000 0.272 173 S C 0.918 175.527 174.600 0.014 0.000 1.352 173 S CA -0.373 57.850 58.200 0.038 0.000 1.021 173 S CB 0.855 64.087 63.200 0.054 0.000 0.887 173 S HN 0.564 nan 8.310 nan 0.000 0.542 174 I N 1.051 121.621 120.570 0.000 0.000 2.286 174 I HA -0.105 4.065 4.170 0.000 0.000 0.248 174 I C 1.533 177.646 176.117 -0.007 0.000 1.115 174 I CA 1.683 62.972 61.300 -0.018 0.000 1.392 174 I CB -0.682 37.302 38.000 -0.025 0.000 1.065 174 I HN 0.732 nan 8.210 nan 0.000 0.418 175 D N -0.946 119.460 120.400 0.010 0.000 2.178 175 D HA -0.216 4.424 4.640 0.000 0.000 0.202 175 D C 2.035 178.357 176.300 0.036 0.000 0.974 175 D CA 1.403 55.410 54.000 0.012 0.000 0.841 175 D CB -0.378 40.428 40.800 0.010 0.000 0.953 175 D HN 0.589 nan 8.370 nan 0.000 0.478 176 H N 0.222 119.232 119.070 -0.100 0.000 2.293 176 H HA -0.053 4.503 4.556 0.000 0.000 0.300 176 H C 1.987 177.205 175.328 -0.183 0.000 1.082 176 H CA 1.252 57.198 56.048 -0.170 0.000 1.308 176 H CB 0.268 29.879 29.762 -0.251 0.000 1.375 176 H HN 0.084 nan 8.280 nan 0.000 0.495 177 A N 0.166 122.918 122.820 -0.113 0.000 1.940 177 A HA -0.179 4.141 4.320 0.000 0.000 0.219 177 A C 2.291 179.807 177.584 -0.113 0.000 1.176 177 A CA 2.070 54.012 52.037 -0.158 0.000 0.631 177 A CB -0.936 18.046 19.000 -0.031 0.000 0.814 177 A HN 0.673 nan 8.150 nan 0.000 0.446 178 T N -1.660 112.856 114.554 -0.065 0.000 3.235 178 T HA 0.103 4.453 4.350 0.000 0.000 0.251 178 T C 0.781 175.455 174.700 -0.045 0.000 1.060 178 T CA 0.703 62.771 62.100 -0.054 0.000 0.949 178 T CB -0.153 68.694 68.868 -0.035 0.000 1.020 178 T HN 0.593 nan 8.240 nan 0.000 0.564 179 D N 0.851 121.224 120.400 -0.045 0.000 2.347 179 D HA 0.153 4.794 4.640 0.000 0.000 0.215 179 D C 1.814 178.090 176.300 -0.040 0.000 0.976 179 D CA 0.793 54.777 54.000 -0.027 0.000 0.884 179 D CB -0.730 40.071 40.800 0.002 0.000 0.915 179 D HN 0.538 nan 8.370 nan 0.000 0.526 180 G N 0.247 109.007 108.800 -0.067 0.000 2.241 180 G HA2 -0.344 3.616 3.960 0.000 0.000 0.244 180 G HA3 -0.344 3.616 3.960 0.000 0.000 0.244 180 G C 1.060 175.904 174.900 -0.094 0.000 0.998 180 G CA 0.369 45.429 45.100 -0.068 0.000 0.621 180 G HN 0.461 nan 8.290 nan 0.000 0.519 181 E N -0.286 119.847 120.200 -0.113 0.000 2.201 181 E HA 0.241 4.591 4.350 0.000 0.000 0.193 181 E C 0.947 177.370 176.600 -0.295 0.000 0.957 181 E CA 0.342 56.647 56.400 -0.158 0.000 0.858 181 E CB 0.505 30.139 29.700 -0.110 0.000 0.816 181 E HN 0.332 nan 8.360 nan 0.000 0.475 182 V N 3.362 123.081 119.914 -0.326 0.000 2.557 182 V HA -0.047 4.073 4.120 0.000 0.000 0.301 182 V C 0.119 175.963 176.094 -0.418 0.000 1.026 182 V CA 0.818 62.833 62.300 -0.474 0.000 1.137 182 V CB 0.213 31.717 31.823 -0.533 0.000 0.917 182 V HN 0.229 nan 8.190 nan 0.000 0.484 183 M N 6.293 125.590 119.600 -0.506 0.000 2.464 183 M HA 0.531 5.011 4.480 0.000 0.000 0.308 183 M C -1.211 174.827 176.300 -0.437 0.000 1.127 183 M CA -0.787 54.261 55.300 -0.421 0.000 0.913 183 M CB 1.838 34.194 32.600 -0.407 0.000 1.689 183 M HN 0.455 nan 8.290 nan 0.000 0.445 184 L N 4.608 125.628 121.223 -0.338 0.000 2.356 184 L HA 0.421 4.761 4.340 0.000 0.000 0.282 184 L C 0.181 176.865 176.870 -0.309 0.000 1.132 184 L CA -0.540 54.130 54.840 -0.284 0.000 0.923 184 L CB 0.308 42.248 42.059 -0.199 0.000 1.278 184 L HN 0.795 nan 8.230 nan 0.000 0.436 185 A N 2.780 125.400 122.820 -0.333 0.000 2.354 185 A HA 0.322 4.642 4.320 0.000 0.000 0.281 185 A C 0.153 177.619 177.584 -0.198 0.000 1.174 185 A CA -0.303 51.550 52.037 -0.308 0.000 0.828 185 A CB 0.010 18.895 19.000 -0.192 0.000 1.099 185 A HN 0.709 nan 8.150 nan 0.000 0.516 186 Y N 1.081 121.343 120.300 -0.062 0.000 2.467 186 Y HA 0.505 5.055 4.550 0.000 0.000 0.250 186 Y C 0.586 176.463 175.900 -0.039 0.000 1.155 186 Y CA -0.424 57.624 58.100 -0.087 0.000 1.249 186 Y CB -0.286 38.116 38.460 -0.096 0.000 1.146 186 Y HN 0.472 nan 8.280 nan 0.000 0.524 187 S N 1.496 117.249 115.700 0.088 0.000 2.547 187 S HA 0.686 5.156 4.470 0.000 0.000 0.281 187 S C -1.293 173.319 174.600 0.021 0.000 1.118 187 S CA -0.702 57.557 58.200 0.098 0.000 0.947 187 S CB 1.326 64.610 63.200 0.140 0.000 1.053 187 S HN 0.380 nan 8.310 nan 0.000 0.482 188 M N 4.766 124.325 119.600 -0.067 0.000 2.204 188 M HA 0.449 4.930 4.480 0.000 0.000 0.293 188 M C -0.649 175.484 176.300 -0.278 0.000 0.994 188 M CA -0.124 54.993 55.300 -0.305 0.000 0.925 188 M CB 0.785 33.162 32.600 -0.372 0.000 1.577 188 M HN 0.850 nan 8.290 nan 0.000 0.439 189 N N 3.527 122.029 118.700 -0.330 0.000 2.727 189 N HA -0.186 4.555 4.740 0.000 0.000 0.249 189 N C 0.595 176.039 175.510 -0.110 0.000 1.048 189 N CA 1.741 54.666 53.050 -0.209 0.000 0.714 189 N CB -1.430 36.938 38.487 -0.198 0.000 0.959 189 N HN 1.221 nan 8.380 nan 0.000 0.544 190 G N -2.769 105.984 108.800 -0.079 0.000 2.159 190 G HA2 -0.036 3.924 3.960 0.000 0.000 0.256 190 G HA3 -0.036 3.924 3.960 0.000 0.000 0.256 190 G C 0.141 175.038 174.900 -0.006 0.000 0.977 190 G CA 0.825 45.908 45.100 -0.027 0.000 0.652 190 G HN 1.232 nan 8.290 nan 0.000 0.531 191 A N -0.656 122.156 122.820 -0.013 0.000 2.479 191 A HA 0.708 5.028 4.320 0.000 0.000 0.296 191 A C -0.297 177.314 177.584 0.045 0.000 1.121 191 A CA -0.297 51.748 52.037 0.013 0.000 0.743 191 A CB 1.032 20.030 19.000 -0.003 0.000 1.323 191 A HN 0.113 nan 8.150 nan 0.000 0.415 192 D N 0.924 121.373 120.400 0.082 0.000 2.506 192 D HA 0.204 4.844 4.640 0.000 0.000 0.234 192 D C 0.325 176.706 176.300 0.134 0.000 1.143 192 D CA 0.630 54.716 54.000 0.145 0.000 0.871 192 D CB 0.245 41.179 40.800 0.224 0.000 1.190 192 D HN 0.414 nan 8.370 nan 0.000 0.459 193 L N 3.721 125.033 121.223 0.149 0.000 2.601 193 L HA 0.014 4.355 4.340 0.000 0.000 0.277 193 L C -1.798 175.156 176.870 0.140 0.000 1.219 193 L CA -1.174 53.726 54.840 0.100 0.000 0.915 193 L CB -0.326 41.762 42.059 0.048 0.000 1.160 193 L HN 0.167 nan 8.230 nan 0.000 0.494 194 P HA -0.152 nan 4.420 nan 0.000 0.266 194 P C 0.362 177.778 177.300 0.193 0.000 1.193 194 P CA -0.012 63.154 63.100 0.109 0.000 0.770 194 P CB 0.435 32.172 31.700 0.062 0.000 0.836 195 W N 3.284 124.633 121.300 0.081 0.000 2.317 195 W HA -0.192 4.468 4.660 0.000 0.000 0.318 195 W C 1.310 177.989 176.519 0.267 0.000 1.227 195 W CA 1.704 59.159 57.345 0.183 0.000 1.269 195 W CB -0.634 28.892 29.460 0.110 0.000 1.155 195 W HN 0.247 nan 8.180 nan 0.000 0.484 196 L N 0.399 121.907 121.223 0.475 0.000 2.551 196 L HA -0.136 4.205 4.340 0.000 0.000 0.228 196 L C 0.830 177.729 176.870 0.049 0.000 1.153 196 L CA 0.895 55.979 54.840 0.406 0.000 0.851 196 L CB -0.789 41.446 42.059 0.294 0.000 0.959 196 L HN -0.012 nan 8.230 nan 0.000 0.451 197 N N -0.194 118.490 118.700 -0.025 0.000 2.235 197 N HA 0.189 4.929 4.740 0.000 0.000 0.209 197 N C 0.876 176.246 175.510 -0.233 0.000 1.122 197 N CA 0.539 53.480 53.050 -0.181 0.000 0.845 197 N CB 0.932 39.321 38.487 -0.165 0.000 1.004 197 N HN 0.252 nan 8.380 nan 0.000 0.499 198 G N 0.412 109.024 108.800 -0.315 0.000 2.141 198 G HA2 -0.298 3.662 3.960 0.000 0.000 0.164 198 G HA3 -0.298 3.662 3.960 0.000 0.000 0.164 198 G C -0.291 174.325 174.900 -0.473 0.000 1.009 198 G CA -0.733 43.940 45.100 -0.712 0.000 0.677 198 G HN 0.418 nan 8.290 nan 0.000 0.508 199 Y N 1.884 121.967 120.300 -0.361 0.000 3.032 199 Y HA 0.213 4.763 4.550 0.000 0.000 0.344 199 Y C -0.771 174.887 175.900 -0.403 0.000 1.273 199 Y CA 0.637 58.516 58.100 -0.368 0.000 1.588 199 Y CB 0.942 39.143 38.460 -0.431 0.000 1.209 199 Y HN 0.121 nan 8.280 nan 0.000 0.597 200 P HA 0.135 nan 4.420 nan 0.000 0.267 200 P C -1.008 175.872 177.300 -0.700 0.000 1.289 200 P CA 0.377 62.603 63.100 -1.456 0.000 0.866 200 P CB 0.766 31.447 31.700 -1.698 0.000 1.309 201 L N 0.519 121.422 121.223 -0.532 0.000 2.505 201 L HA 0.559 4.899 4.340 0.000 0.000 0.259 201 L C -1.068 175.677 176.870 -0.208 0.000 0.952 201 L CA -0.795 53.882 54.840 -0.271 0.000 0.840 201 L CB 2.292 44.253 42.059 -0.164 0.000 1.358 201 L HN -0.107 nan 8.230 nan 0.000 0.409 202 R N 3.183 123.564 120.500 -0.198 0.000 2.774 202 R HA 0.722 5.063 4.340 0.000 0.000 0.272 202 R C -1.808 174.312 176.300 -0.300 0.000 1.000 202 R CA -1.014 54.951 56.100 -0.225 0.000 0.906 202 R CB 1.410 31.558 30.300 -0.253 0.000 1.227 202 R HN 0.493 nan 8.270 nan 0.000 0.468 203 L N 1.705 122.722 121.223 -0.343 0.000 2.380 203 L HA 0.350 4.691 4.340 0.000 0.000 0.273 203 L C -0.962 175.457 176.870 -0.751 0.000 1.138 203 L CA -0.021 54.493 54.840 -0.545 0.000 0.832 203 L CB 1.576 43.235 42.059 -0.666 0.000 1.124 203 L HN 0.502 nan 8.230 nan 0.000 0.454 204 V N 5.709 125.005 119.914 -1.030 0.000 2.409 204 V HA 0.394 4.514 4.120 0.000 0.000 0.291 204 V C -0.570 174.522 176.094 -1.671 0.000 1.020 204 V CA -0.617 60.643 62.300 -1.733 0.000 0.848 204 V CB 1.855 32.778 31.823 -1.500 0.000 0.990 204 V HN 0.463 nan 8.190 nan 0.000 0.430 205 V N 7.182 125.753 119.914 -2.239 0.000 2.266 205 V HA 0.303 4.423 4.120 0.000 0.000 0.266 205 V C -2.474 173.157 176.094 -0.772 0.000 1.036 205 V CA -1.915 59.660 62.300 -1.208 0.000 0.828 205 V CB 1.161 32.459 31.823 -0.874 0.000 1.081 205 V HN 0.703 nan 8.190 nan 0.000 0.449 206 P HA 0.194 nan 4.420 nan 0.000 0.264 206 P C 1.169 178.189 177.300 -0.467 0.000 1.193 206 P CA 1.451 64.106 63.100 -0.741 0.000 0.763 206 P CB 0.703 31.528 31.700 -1.459 0.000 0.810 207 G N 0.983 109.667 108.800 -0.192 0.000 2.179 207 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 207 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 207 G C -0.309 174.203 174.900 -0.645 0.000 0.977 207 G CA -0.202 44.795 45.100 -0.172 0.000 0.641 207 G HN 0.430 nan 8.290 nan 0.000 0.533 208 Y N -0.454 119.468 120.300 -0.630 0.000 2.446 208 Y HA 0.675 5.226 4.550 0.000 0.000 0.338 208 Y C 0.842 176.535 175.900 -0.345 0.000 1.055 208 Y CA -1.734 56.123 58.100 -0.405 0.000 1.101 208 Y CB 0.734 39.151 38.460 -0.073 0.000 1.221 208 Y HN 0.158 nan 8.280 nan 0.000 0.460 209 Y N 0.327 120.685 120.300 0.096 0.000 2.607 209 Y HA 0.072 4.622 4.550 0.000 0.000 0.348 209 Y C 1.638 177.690 175.900 0.254 0.000 1.261 209 Y CA 1.148 59.444 58.100 0.327 0.000 1.480 209 Y CB 0.521 39.157 38.460 0.293 0.000 1.358 209 Y HN 0.863 nan 8.280 nan 0.000 0.630 210 G N -0.140 108.792 108.800 0.219 0.000 2.471 210 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 210 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 210 G C 1.636 176.542 174.900 0.010 0.000 1.125 210 G CA 1.138 46.139 45.100 -0.166 0.000 0.775 210 G HN 0.719 nan 8.290 nan 0.000 0.548 211 T N -0.177 114.333 114.554 -0.074 0.000 2.778 211 T HA -0.194 4.156 4.350 0.000 0.000 0.269 211 T C 1.969 176.533 174.700 -0.227 0.000 1.050 211 T CA 1.355 63.256 62.100 -0.330 0.000 1.137 211 T CB -0.321 67.810 68.868 -1.229 0.000 0.860 211 T HN 0.430 nan 8.240 nan 0.000 0.468 212 Y N -0.950 119.407 120.300 0.095 0.000 2.509 212 Y HA 0.146 4.696 4.550 0.000 0.000 0.293 212 Y C 0.531 176.417 175.900 -0.023 0.000 1.133 212 Y CA -0.233 57.878 58.100 0.019 0.000 1.283 212 Y CB -0.201 38.249 38.460 -0.017 0.000 1.001 212 Y HN 0.307 nan 8.280 nan 0.000 0.555 213 W N 0.926 122.156 121.300 -0.116 0.000 1.518 213 W HA 0.389 5.049 4.660 0.000 0.000 0.426 213 W C -0.319 176.070 176.519 -0.217 0.000 0.675 213 W CA -1.242 55.954 57.345 -0.248 0.000 1.936 213 W CB -0.979 28.315 29.460 -0.277 0.000 1.749 213 W HN -0.394 nan 8.180 nan 0.000 0.247 214 V N 3.137 123.044 119.914 -0.012 0.000 2.540 214 V HA -0.069 4.052 4.120 0.000 0.000 0.297 214 V C 0.892 176.967 176.094 -0.032 0.000 1.024 214 V CA -0.134 62.204 62.300 0.064 0.000 1.105 214 V CB -0.030 31.853 31.823 0.100 0.000 0.938 214 V HN 0.201 nan 8.190 nan 0.000 0.482 215 K N 3.095 123.466 120.400 -0.048 0.000 2.087 215 K HA 0.449 4.769 4.320 0.000 0.000 0.255 215 K C 0.417 176.947 176.600 -0.116 0.000 0.988 215 K CA -0.766 55.384 56.287 -0.229 0.000 0.915 215 K CB 0.443 32.692 32.500 -0.418 0.000 1.043 215 K HN 0.864 nan 8.250 nan 0.000 0.457 216 H N -0.693 118.361 119.070 -0.027 0.000 2.713 216 H HA -0.186 4.371 4.556 0.000 0.000 0.311 216 H C -0.546 174.861 175.328 0.130 0.000 1.175 216 H CA -0.092 55.952 56.048 -0.006 0.000 1.143 216 H CB -1.520 28.262 29.762 0.034 0.000 1.434 216 H HN 0.225 nan 8.280 nan 0.000 0.418 217 L N 2.184 123.507 121.223 0.166 0.000 2.433 217 L HA 0.131 4.471 4.340 0.000 0.000 0.275 217 L C 1.055 178.085 176.870 0.267 0.000 1.128 217 L CA 0.409 55.355 54.840 0.176 0.000 0.875 217 L CB 0.480 42.582 42.059 0.073 0.000 1.171 217 L HN 0.517 nan 8.230 nan 0.000 0.463 218 N N 2.936 121.717 118.700 0.135 0.000 2.113 218 N HA 0.082 4.822 4.740 0.000 0.000 0.223 218 N C -0.395 175.060 175.510 -0.090 0.000 1.310 218 N CA -0.147 52.870 53.050 -0.055 0.000 0.896 218 N CB 0.387 38.770 38.487 -0.174 0.000 1.097 218 N HN 0.679 nan 8.380 nan 0.000 0.507 219 E N 0.795 120.975 120.200 -0.034 0.000 2.265 219 E HA 0.450 4.800 4.350 0.000 0.000 0.262 219 E C -1.420 175.112 176.600 -0.114 0.000 0.889 219 E CA -0.462 55.893 56.400 -0.076 0.000 0.789 219 E CB 1.552 31.212 29.700 -0.066 0.000 1.221 219 E HN 0.142 nan 8.360 nan 0.000 0.414 220 I N 3.577 124.047 120.570 -0.166 0.000 2.418 220 I HA 0.332 4.502 4.170 0.000 0.000 0.287 220 I C -0.710 175.226 176.117 -0.302 0.000 1.008 220 I CA -0.562 60.555 61.300 -0.305 0.000 1.104 220 I CB 2.204 40.066 38.000 -0.229 0.000 1.264 220 I HN 0.401 nan 8.210 nan 0.000 0.438 221 T N 5.366 119.685 114.554 -0.392 0.000 2.840 221 T HA 0.369 4.720 4.350 0.000 0.000 0.287 221 T C -0.211 174.309 174.700 -0.300 0.000 0.991 221 T CA -0.472 61.457 62.100 -0.285 0.000 0.964 221 T CB 1.839 70.563 68.868 -0.240 0.000 0.954 221 T HN 0.123 nan 8.240 nan 0.000 0.438 222 V N 5.817 125.603 119.914 -0.212 0.000 2.461 222 V HA 0.499 4.619 4.120 0.000 0.000 0.275 222 V C 0.377 176.399 176.094 -0.121 0.000 1.047 222 V CA -0.582 61.614 62.300 -0.173 0.000 0.955 222 V CB 0.245 31.991 31.823 -0.129 0.000 0.988 222 V HN 0.809 nan 8.190 nan 0.000 0.471 223 I N 1.454 121.961 120.570 -0.104 0.000 2.740 223 I HA 0.656 4.826 4.170 0.000 0.000 0.303 223 I C 0.128 176.228 176.117 -0.028 0.000 1.044 223 I CA -0.833 60.435 61.300 -0.054 0.000 1.064 223 I CB 2.404 40.384 38.000 -0.033 0.000 1.249 223 I HN 0.557 nan 8.210 nan 0.000 0.433 224 D N 2.697 123.091 120.400 -0.010 0.000 2.427 224 D HA 0.159 4.799 4.640 0.000 0.000 0.224 224 D C -0.121 176.186 176.300 0.012 0.000 1.157 224 D CA -0.162 53.836 54.000 -0.002 0.000 0.828 224 D CB 0.047 40.844 40.800 -0.004 0.000 0.974 224 D HN 0.794 nan 8.370 nan 0.000 0.498 225 K N -1.542 118.873 120.400 0.025 0.000 2.466 225 K HA 0.438 4.758 4.320 0.000 0.000 0.277 225 K C -0.827 175.811 176.600 0.063 0.000 1.039 225 K CA -1.003 55.307 56.287 0.039 0.000 0.904 225 K CB 1.441 33.966 32.500 0.041 0.000 1.506 225 K HN -0.124 nan 8.250 nan 0.000 0.441 226 E N 0.808 121.048 120.200 0.068 0.000 2.289 226 E HA 0.111 4.461 4.350 0.000 0.000 0.278 226 E C -1.217 175.469 176.600 0.144 0.000 1.032 226 E CA -0.691 55.767 56.400 0.097 0.000 0.854 226 E CB 0.509 30.250 29.700 0.070 0.000 1.046 226 E HN 0.398 nan 8.360 nan 0.000 0.409 227 F N 4.580 124.541 119.950 0.018 0.000 2.456 227 F HA 0.084 4.612 4.527 0.000 0.000 0.358 227 F C 0.454 176.272 175.800 0.031 0.000 1.095 227 F CA -0.572 57.440 58.000 0.019 0.000 1.216 227 F CB 0.730 39.741 39.000 0.018 0.000 1.125 227 F HN 0.453 nan 8.300 nan 0.000 0.549 228 D N 3.247 123.317 120.400 -0.550 0.000 2.593 228 D HA 0.179 4.819 4.640 0.000 0.000 0.241 228 D C 0.713 176.625 176.300 -0.646 0.000 1.257 228 D CA -0.284 53.444 54.000 -0.453 0.000 0.828 228 D CB -0.475 40.203 40.800 -0.204 0.000 1.049 228 D HN 0.622 nan 8.370 nan 0.000 0.490 229 G N 0.335 108.276 108.800 -1.432 0.000 2.559 229 G HA2 0.060 4.020 3.960 0.000 0.000 0.235 229 G HA3 0.060 4.020 3.960 0.000 0.000 0.235 229 G C 0.495 175.253 174.900 -0.237 0.000 1.266 229 G CA -0.545 44.075 45.100 -0.800 0.000 0.847 229 G HN 0.168 nan 8.290 nan 0.000 0.583 230 F N 0.617 120.443 119.950 -0.206 0.000 2.120 230 F HA -0.160 4.367 4.527 0.000 0.000 0.300 230 F C 1.899 177.565 175.800 -0.222 0.000 1.095 230 F CA 1.675 59.515 58.000 -0.266 0.000 1.249 230 F CB -0.087 38.665 39.000 -0.413 0.000 0.995 230 F HN 0.541 nan 8.300 nan 0.000 0.480 231 W N -0.593 120.718 121.300 0.017 0.000 3.077 231 W HA -0.021 4.639 4.660 0.000 0.000 0.245 231 W C 1.770 178.269 176.519 -0.034 0.000 1.316 231 W CA -0.089 57.229 57.345 -0.045 0.000 1.537 231 W CB -0.124 29.333 29.460 -0.005 0.000 1.131 231 W HN 0.016 nan 8.180 nan 0.000 0.695 232 M N -0.847 118.818 119.600 0.107 0.000 2.858 232 M HA 0.076 4.556 4.480 0.000 0.000 0.255 232 M C 2.056 178.355 176.300 -0.001 0.000 1.336 232 M CA 0.978 56.343 55.300 0.107 0.000 1.220 232 M CB -1.098 31.625 32.600 0.206 0.000 1.252 232 M HN -0.080 nan 8.290 nan 0.000 0.538 233 K N -0.189 120.146 120.400 -0.109 0.000 2.103 233 K HA -0.057 4.263 4.320 0.000 0.000 0.204 233 K C 1.257 177.756 176.600 -0.167 0.000 1.052 233 K CA 1.568 57.782 56.287 -0.121 0.000 0.945 233 K CB 0.383 32.799 32.500 -0.140 0.000 0.722 233 K HN 0.233 nan 8.250 nan 0.000 0.443 234 T N -0.330 114.013 114.554 -0.353 0.000 3.058 234 T HA 0.292 4.642 4.350 0.000 0.000 0.247 234 T C 0.269 174.672 174.700 -0.496 0.000 0.987 234 T CA 0.134 61.970 62.100 -0.440 0.000 1.062 234 T CB 0.492 69.021 68.868 -0.565 0.000 1.048 234 T HN 0.242 nan 8.240 nan 0.000 0.468 235 A N 0.492 122.885 122.820 -0.712 0.000 2.271 235 A HA 0.619 4.939 4.320 0.000 0.000 0.288 235 A C -0.195 177.360 177.584 -0.049 0.000 1.094 235 A CA -0.420 51.342 52.037 -0.460 0.000 0.828 235 A CB -0.452 18.260 19.000 -0.481 0.000 1.091 235 A HN 0.413 nan 8.150 nan 0.000 0.493 236 F N -1.361 118.658 119.950 0.116 0.000 3.057 236 F HA -0.168 4.359 4.527 0.000 0.000 0.287 236 F C 0.916 176.731 175.800 0.026 0.000 0.834 236 F CA 0.901 58.905 58.000 0.007 0.000 1.147 236 F CB -1.435 37.506 39.000 -0.099 0.000 1.245 236 F HN 0.571 nan 8.300 nan 0.000 0.509 237 R N 1.329 121.970 120.500 0.236 0.000 2.410 237 R HA 0.761 5.101 4.340 0.000 0.000 0.288 237 R C 0.401 176.838 176.300 0.230 0.000 1.051 237 R CA -0.526 55.676 56.100 0.170 0.000 1.021 237 R CB 1.498 31.843 30.300 0.075 0.000 1.032 237 R HN 0.483 nan 8.270 nan 0.000 0.481 238 I N -0.892 119.775 120.570 0.161 0.000 2.846 238 I HA 0.546 4.716 4.170 0.000 0.000 0.307 238 I C -2.547 173.621 176.117 0.085 0.000 1.053 238 I CA -3.375 58.011 61.300 0.145 0.000 1.050 238 I CB 2.175 40.256 38.000 0.135 0.000 1.239 238 I HN 0.200 nan 8.210 nan 0.000 0.439 239 P HA -0.012 nan 4.420 nan 0.000 0.264 239 P C -0.836 176.497 177.300 0.056 0.000 1.183 239 P CA 0.280 63.412 63.100 0.053 0.000 0.763 239 P CB 0.300 32.031 31.700 0.052 0.000 0.807 240 D N 3.105 123.535 120.400 0.050 0.000 2.845 240 D HA 0.065 4.705 4.640 0.000 0.000 0.235 240 D C -0.380 175.944 176.300 0.040 0.000 1.158 240 D CA -0.162 53.867 54.000 0.047 0.000 0.990 240 D CB -1.121 39.706 40.800 0.043 0.000 1.094 240 D HN 0.294 nan 8.370 nan 0.000 0.486 241 N N -1.074 117.651 118.700 0.042 0.000 2.853 241 N HA 0.390 5.131 4.740 0.000 0.000 0.258 241 N C 0.660 176.190 175.510 0.033 0.000 1.444 241 N CA -0.403 52.668 53.050 0.035 0.000 0.837 241 N CB 0.656 39.164 38.487 0.035 0.000 1.489 241 N HN -0.133 nan 8.380 nan 0.000 0.529 242 A N -0.185 122.650 122.820 0.025 0.000 1.908 242 A HA -0.144 4.176 4.320 0.000 0.000 0.218 242 A C 2.040 179.639 177.584 0.025 0.000 1.181 242 A CA 2.153 54.201 52.037 0.019 0.000 0.627 242 A CB -1.387 17.617 19.000 0.007 0.000 0.818 242 A HN 1.083 nan 8.150 nan 0.000 0.445 243 C N -2.859 116.459 119.300 0.031 0.000 2.618 243 C HA 0.599 5.059 4.460 0.000 0.000 0.264 243 C C 1.619 176.639 174.990 0.049 0.000 1.334 243 C CA -0.310 58.730 59.018 0.037 0.000 1.731 243 C CB -1.345 26.418 27.740 0.038 0.000 1.852 243 C HN 1.945 nan 8.230 nan 0.000 0.566 244 A N -0.031 122.821 122.820 0.052 0.000 2.640 244 A HA -0.110 4.210 4.320 0.000 0.000 0.300 244 A C 0.424 178.040 177.584 0.053 0.000 1.499 244 A CA 1.008 53.081 52.037 0.059 0.000 0.759 244 A CB -2.706 16.337 19.000 0.072 0.000 1.048 244 A HN 2.176 nan 8.150 nan 0.000 0.450 245 C N -1.538 117.798 119.300 0.061 0.000 3.173 245 C HA 0.994 5.454 4.460 0.000 0.000 0.310 245 C C -0.054 175.004 174.990 0.114 0.000 1.306 245 C CA 0.329 59.397 59.018 0.083 0.000 1.426 245 C CB 1.443 29.240 27.740 0.095 0.000 1.800 245 C HN 1.941 nan 8.230 nan 0.000 0.470 246 T N -1.735 112.937 114.554 0.196 0.000 2.887 246 T HA 0.554 4.904 4.350 0.000 0.000 0.292 246 T C -0.700 174.150 174.700 0.249 0.000 1.087 246 T CA -0.334 61.895 62.100 0.214 0.000 1.009 246 T CB 1.508 70.525 68.868 0.250 0.000 1.203 246 T HN 1.118 nan 8.240 nan 0.000 0.518 247 E N 1.695 121.969 120.200 0.123 0.000 2.415 247 E HA 0.158 4.509 4.350 0.000 0.000 0.263 247 E C -2.189 174.324 176.600 -0.145 0.000 0.995 247 E CA -1.653 54.753 56.400 0.009 0.000 0.915 247 E CB 0.106 29.790 29.700 -0.027 0.000 0.951 247 E HN 0.282 nan 8.360 nan 0.000 0.449 248 P HA -0.083 nan 4.420 nan 0.000 0.259 248 P C 0.288 177.003 177.300 -0.976 0.000 1.163 248 P CA 1.492 63.888 63.100 -1.174 0.000 0.760 248 P CB 0.309 31.530 31.700 -0.799 0.000 0.762 249 G N 2.206 110.159 108.800 -1.412 0.000 2.176 249 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 249 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 249 G C -0.005 174.819 174.900 -0.127 0.000 0.979 249 G CA -0.174 44.625 45.100 -0.501 0.000 0.641 249 G HN 0.540 nan 8.290 nan 0.000 0.530 250 K N 0.630 121.011 120.400 -0.032 0.000 2.221 250 K HA 0.715 5.035 4.320 0.000 0.000 0.258 250 K C 0.384 177.112 176.600 0.213 0.000 0.944 250 K CA -0.076 56.264 56.287 0.089 0.000 0.823 250 K CB 2.048 34.572 32.500 0.039 0.000 1.113 250 K HN 0.447 nan 8.250 nan 0.000 0.431 251 A N 4.071 126.971 122.820 0.134 0.000 2.371 251 A HA 0.333 4.653 4.320 0.000 0.000 0.257 251 A C -1.944 175.691 177.584 0.084 0.000 1.089 251 A CA -1.074 51.027 52.037 0.107 0.000 0.794 251 A CB -0.413 18.625 19.000 0.063 0.000 1.029 251 A HN 0.486 nan 8.150 nan 0.000 0.488 252 P HA 0.128 nan 4.420 nan 0.000 0.272 252 P C 0.806 178.130 177.300 0.040 0.000 1.230 252 P CA 0.197 63.330 63.100 0.055 0.000 0.788 252 P CB 0.666 32.393 31.700 0.045 0.000 0.949 253 T N -1.639 112.936 114.554 0.036 0.000 3.014 253 T HA 0.294 4.644 4.350 0.000 0.000 0.263 253 T C 0.742 175.457 174.700 0.025 0.000 1.078 253 T CA 0.559 62.676 62.100 0.027 0.000 1.135 253 T CB -0.148 68.735 68.868 0.025 0.000 0.895 253 T HN 0.664 nan 8.240 nan 0.000 0.480 254 A N 0.979 123.816 122.820 0.028 0.000 2.549 254 A HA 0.716 5.037 4.320 0.000 0.000 0.297 254 A C -0.170 177.434 177.584 0.034 0.000 1.061 254 A CA -0.609 51.444 52.037 0.028 0.000 0.690 254 A CB 1.643 20.659 19.000 0.027 0.000 1.287 254 A HN 0.557 nan 8.150 nan 0.000 0.402 255 T N -1.071 113.504 114.554 0.035 0.000 2.901 255 T HA 0.832 5.182 4.350 0.000 0.000 0.293 255 T C -0.289 174.443 174.700 0.053 0.000 1.084 255 T CA -0.261 61.866 62.100 0.045 0.000 1.008 255 T CB 1.183 70.076 68.868 0.042 0.000 1.170 255 T HN 1.604 nan 8.240 nan 0.000 0.509 256 I N -2.692 117.921 120.570 0.071 0.000 3.074 256 I HA 0.747 4.917 4.170 0.000 0.000 0.310 256 I C -3.210 172.977 176.117 0.116 0.000 1.153 256 I CA -3.517 57.835 61.300 0.086 0.000 0.993 256 I CB 2.027 40.077 38.000 0.085 0.000 1.237 256 I HN 0.324 nan 8.210 nan 0.000 0.443 257 P HA 0.183 nan 4.420 nan 0.000 0.265 257 P C -0.005 177.427 177.300 0.220 0.000 1.193 257 P CA 0.118 63.342 63.100 0.206 0.000 0.765 257 P CB 0.507 32.372 31.700 0.276 0.000 0.823 258 I N 3.143 123.835 120.570 0.203 0.000 3.003 258 I HA -0.144 4.027 4.170 0.000 0.000 0.294 258 I C 1.215 177.550 176.117 0.364 0.000 1.237 258 I CA 1.003 62.412 61.300 0.183 0.000 1.417 258 I CB 0.269 38.261 38.000 -0.015 0.000 1.340 258 I HN 0.589 nan 8.210 nan 0.000 0.594 259 N N 5.803 124.667 118.700 0.273 0.000 2.451 259 N HA 0.204 4.944 4.740 0.000 0.000 0.143 259 N C -0.645 174.646 175.510 -0.365 0.000 1.871 259 N CA -0.779 52.300 53.050 0.048 0.000 1.327 259 N CB 0.483 38.967 38.487 -0.005 0.000 1.276 259 N HN 0.392 nan 8.380 nan 0.000 0.483 260 R N 0.031 120.163 120.500 -0.613 0.000 2.582 260 R HA 0.313 4.653 4.340 0.000 0.000 0.271 260 R C -0.322 175.924 176.300 -0.089 0.000 1.078 260 R CA -0.553 55.183 56.100 -0.607 0.000 1.127 260 R CB 0.386 30.477 30.300 -0.348 0.000 1.038 260 R HN 0.261 nan 8.270 nan 0.000 0.500 261 F N 1.741 121.547 119.950 -0.240 0.000 2.595 261 F HA -0.064 4.464 4.527 0.000 0.000 0.359 261 F C 1.090 176.902 175.800 0.020 0.000 1.147 261 F CA -0.423 57.407 58.000 -0.282 0.000 1.341 261 F CB -0.069 38.863 39.000 -0.112 0.000 1.104 261 F HN 0.541 nan 8.300 nan 0.000 0.603 262 D N -0.248 120.326 120.400 0.290 0.000 2.432 262 D HA 0.393 5.033 4.640 0.000 0.000 0.258 262 D C -0.668 175.630 176.300 -0.003 0.000 1.146 262 D CA -0.625 53.460 54.000 0.141 0.000 1.015 262 D CB 0.346 41.218 40.800 0.120 0.000 1.107 262 D HN 0.141 nan 8.370 nan 0.000 0.529 263 V N 0.428 120.303 119.914 -0.065 0.000 2.555 263 V HA 0.268 4.388 4.120 0.000 0.000 0.286 263 V C 0.677 176.576 176.094 -0.325 0.000 1.044 263 V CA -0.036 62.158 62.300 -0.175 0.000 1.026 263 V CB -0.077 31.676 31.823 -0.117 0.000 0.981 263 V HN 0.382 nan 8.190 nan 0.000 0.480 264 R N 2.883 123.042 120.500 -0.568 0.000 2.795 264 R HA 0.796 5.137 4.340 0.000 0.000 0.275 264 R C -0.819 175.190 176.300 -0.485 0.000 0.981 264 R CA -0.540 55.186 56.100 -0.623 0.000 0.917 264 R CB 2.428 32.222 30.300 -0.843 0.000 1.202 264 R HN 0.848 nan 8.270 nan 0.000 0.469 265 S N 0.783 116.170 115.700 -0.521 0.000 2.570 265 S HA 0.739 5.209 4.470 0.000 0.000 0.270 265 S C -1.243 173.061 174.600 -0.492 0.000 1.149 265 S CA -0.860 57.187 58.200 -0.255 0.000 0.837 265 S CB 1.430 64.557 63.200 -0.122 0.000 1.124 265 S HN 0.394 nan 8.310 nan 0.000 0.465 266 F N 0.089 120.164 119.950 0.209 0.000 2.601 266 F HA 0.571 5.098 4.527 0.000 0.000 0.309 266 F C -0.468 175.571 175.800 0.398 0.000 1.089 266 F CA -1.061 57.084 58.000 0.241 0.000 0.940 266 F CB 1.599 40.743 39.000 0.240 0.000 1.273 266 F HN 0.542 nan 8.300 nan 0.000 0.450 267 I N 1.604 122.507 120.570 0.555 0.000 2.352 267 I HA 0.192 4.362 4.170 0.000 0.000 0.290 267 I C 0.927 177.250 176.117 0.343 0.000 1.036 267 I CA -0.071 61.483 61.300 0.424 0.000 1.336 267 I CB 1.465 39.690 38.000 0.374 0.000 1.407 267 I HN 0.852 nan 8.210 nan 0.000 0.497 268 T N 0.227 114.848 114.554 0.113 0.000 3.037 268 T HA -0.031 4.320 4.350 0.000 0.000 0.252 268 T C 1.227 175.964 174.700 0.063 0.000 1.073 268 T CA 0.129 62.276 62.100 0.077 0.000 1.091 268 T CB -0.117 68.654 68.868 -0.162 0.000 0.935 268 T HN 0.660 nan 8.240 nan 0.000 0.488 269 N N 2.086 120.798 118.700 0.020 0.000 2.336 269 N HA 0.074 4.814 4.740 0.000 0.000 0.189 269 N C 0.269 175.813 175.510 0.058 0.000 1.113 269 N CA 0.146 53.203 53.050 0.011 0.000 0.858 269 N CB 0.303 38.767 38.487 -0.038 0.000 0.970 269 N HN 0.540 nan 8.380 nan 0.000 0.471 270 V N -3.593 116.384 119.914 0.105 0.000 3.007 270 V HA 0.689 4.809 4.120 0.000 0.000 0.311 270 V C -0.687 175.484 176.094 0.129 0.000 1.120 270 V CA -1.041 61.319 62.300 0.101 0.000 0.980 270 V CB 2.122 33.993 31.823 0.079 0.000 1.033 270 V HN 0.002 nan 8.190 nan 0.000 0.429 271 E N 0.855 121.110 120.200 0.092 0.000 2.445 271 E HA 0.337 4.688 4.350 0.000 0.000 0.273 271 E C -0.918 175.703 176.600 0.036 0.000 0.961 271 E CA -1.071 55.367 56.400 0.063 0.000 0.807 271 E CB 1.734 31.482 29.700 0.080 0.000 1.362 271 E HN 0.894 nan 8.360 nan 0.000 0.453 272 N N 0.414 119.122 118.700 0.013 0.000 2.357 272 N HA -0.119 4.621 4.740 0.000 0.000 0.257 272 N C 0.612 176.134 175.510 0.020 0.000 1.250 272 N CA 1.772 54.829 53.050 0.012 0.000 0.862 272 N CB 0.469 38.958 38.487 0.004 0.000 1.066 272 N HN 0.772 nan 8.380 nan 0.000 0.468 273 G N 1.716 110.529 108.800 0.021 0.000 2.184 273 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 273 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 273 G C 0.318 175.234 174.900 0.026 0.000 0.975 273 G CA 0.499 45.612 45.100 0.021 0.000 0.642 273 G HN 1.031 nan 8.290 nan 0.000 0.536 274 A N 0.229 123.069 122.820 0.032 0.000 2.520 274 A HA 0.557 4.877 4.320 0.000 0.000 0.235 274 A C 1.061 178.666 177.584 0.034 0.000 1.065 274 A CA 1.117 53.175 52.037 0.035 0.000 0.764 274 A CB 0.195 19.221 19.000 0.043 0.000 1.002 274 A HN 1.997 nan 8.150 nan 0.000 0.502 275 S N 0.888 116.605 115.700 0.029 0.000 2.525 275 S HA 0.620 5.090 4.470 0.000 0.000 0.278 275 S C -0.096 174.521 174.600 0.029 0.000 1.234 275 S CA -0.010 58.208 58.200 0.029 0.000 1.058 275 S CB 0.882 64.096 63.200 0.023 0.000 0.983 275 S HN 1.940 nan 8.310 nan 0.000 0.495 276 V N -0.054 119.880 119.914 0.032 0.000 3.102 276 V HA 0.676 4.796 4.120 0.000 0.000 0.312 276 V C -0.583 175.526 176.094 0.024 0.000 1.135 276 V CA -1.303 61.013 62.300 0.026 0.000 1.022 276 V CB 1.681 33.519 31.823 0.024 0.000 1.056 276 V HN 1.020 nan 8.190 nan 0.000 0.436 277 K N 2.325 122.734 120.400 0.016 0.000 2.276 277 K HA 0.705 5.025 4.320 0.000 0.000 0.285 277 K C 0.356 176.963 176.600 0.012 0.000 1.062 277 K CA 0.020 56.316 56.287 0.015 0.000 0.918 277 K CB 1.044 33.551 32.500 0.011 0.000 1.055 277 K HN 1.314 nan 8.250 nan 0.000 0.477 278 A N 3.534 126.366 122.820 0.020 0.000 2.584 278 A HA 0.374 4.694 4.320 0.000 0.000 0.239 278 A C 0.782 178.369 177.584 0.005 0.000 1.043 278 A CA 1.130 53.178 52.037 0.019 0.000 0.756 278 A CB -0.605 18.415 19.000 0.033 0.000 0.963 278 A HN 1.091 nan 8.150 nan 0.000 0.511 279 G N 1.483 110.278 108.800 -0.008 0.000 2.255 279 G HA2 0.097 4.057 3.960 0.000 0.000 0.216 279 G HA3 0.097 4.057 3.960 0.000 0.000 0.216 279 G C -0.870 174.017 174.900 -0.021 0.000 1.307 279 G CA -0.430 44.664 45.100 -0.010 0.000 1.162 279 G HN 0.801 nan 8.290 nan 0.000 0.494 280 E N 0.534 120.726 120.200 -0.012 0.000 2.220 280 E HA 0.399 4.749 4.350 0.000 0.000 0.272 280 E C -0.076 176.520 176.600 -0.007 0.000 1.099 280 E CA 0.063 56.457 56.400 -0.010 0.000 0.907 280 E CB 1.325 31.025 29.700 -0.000 0.000 1.022 280 E HN 0.499 nan 8.360 nan 0.000 0.428 281 V N 6.623 126.530 119.914 -0.013 0.000 2.347 281 V HA 0.238 4.358 4.120 0.000 0.000 0.280 281 V C -2.196 173.908 176.094 0.017 0.000 1.021 281 V CA -2.057 60.241 62.300 -0.004 0.000 0.847 281 V CB 1.584 33.395 31.823 -0.021 0.000 0.990 281 V HN 0.444 nan 8.190 nan 0.000 0.444 282 P HA 0.438 nan 4.420 nan 0.000 0.282 282 P C -0.932 176.391 177.300 0.039 0.000 1.262 282 P CA -0.105 63.014 63.100 0.032 0.000 0.773 282 P CB 0.716 32.425 31.700 0.016 0.000 0.879 283 L N 4.194 125.463 121.223 0.077 0.000 2.341 283 L HA 0.745 5.085 4.340 0.000 0.000 0.267 283 L C 0.662 177.507 176.870 -0.042 0.000 1.009 283 L CA -0.842 54.049 54.840 0.086 0.000 0.819 283 L CB 2.171 44.377 42.059 0.245 0.000 1.323 283 L HN 0.419 nan 8.230 nan 0.000 0.425 284 R N 0.616 120.913 120.500 -0.338 0.000 2.734 284 R HA 0.950 5.290 4.340 0.000 0.000 0.271 284 R C -0.804 174.767 176.300 -1.216 0.000 1.021 284 R CA -0.741 54.867 56.100 -0.819 0.000 0.893 284 R CB 2.147 32.199 30.300 -0.413 0.000 1.244 284 R HN 0.716 nan 8.270 nan 0.000 0.464 285 G N 0.618 108.420 108.800 -1.663 0.000 2.435 285 G HA2 0.453 4.413 3.960 0.000 0.000 0.296 285 G HA3 0.453 4.413 3.960 0.000 0.000 0.296 285 G C -1.427 172.975 174.900 -0.830 0.000 1.240 285 G CA -0.517 43.957 45.100 -1.044 0.000 0.872 285 G HN 0.863 nan 8.290 nan 0.000 0.480 286 I N -2.984 117.499 120.570 -0.145 0.000 3.074 286 I HA 0.968 5.138 4.170 0.000 0.000 0.310 286 I C -0.412 175.949 176.117 0.407 0.000 1.153 286 I CA -1.419 59.920 61.300 0.066 0.000 0.993 286 I CB 2.161 39.974 38.000 -0.311 0.000 1.237 286 I HN 1.411 nan 8.210 nan 0.000 0.443 287 A N 2.604 125.651 122.820 0.378 0.000 2.604 287 A HA 0.904 5.224 4.320 0.000 0.000 0.295 287 A C -1.338 176.507 177.584 0.435 0.000 1.067 287 A CA -0.512 51.707 52.037 0.303 0.000 0.683 287 A CB 1.589 20.714 19.000 0.209 0.000 1.281 287 A HN 1.216 nan 8.150 nan 0.000 0.407 288 F N -0.030 120.033 119.950 0.188 0.000 2.741 288 F HA 0.880 5.407 4.527 0.000 0.000 0.313 288 F C -0.971 174.932 175.800 0.173 0.000 1.153 288 F CA -0.420 57.718 58.000 0.230 0.000 0.931 288 F CB 1.273 40.483 39.000 0.351 0.000 1.335 288 F HN 0.768 nan 8.300 nan 0.000 0.460 289 D N -0.372 120.272 120.400 0.407 0.000 3.057 289 D HA 0.299 4.939 4.640 0.000 0.000 0.328 289 D C 0.443 177.080 176.300 0.561 0.000 1.317 289 D CA -0.139 54.051 54.000 0.317 0.000 0.973 289 D CB 0.855 41.789 40.800 0.224 0.000 1.424 289 D HN 0.901 nan 8.370 nan 0.000 0.569 290 G N -1.893 107.175 108.800 0.448 0.000 2.956 290 G HA2 0.388 4.348 3.960 0.000 0.000 0.207 290 G HA3 0.388 4.348 3.960 0.000 0.000 0.207 290 G C 1.060 176.045 174.900 0.142 0.000 1.162 290 G CA 0.448 45.748 45.100 0.333 0.000 0.796 290 G HN 1.341 nan 8.290 nan 0.000 0.527 291 G N -1.352 107.477 108.800 0.048 0.000 2.159 291 G HA2 -0.247 3.714 3.960 0.000 0.000 0.170 291 G HA3 -0.247 3.714 3.960 0.000 0.000 0.170 291 G C 0.622 175.207 174.900 -0.525 0.000 1.007 291 G CA 0.239 45.091 45.100 -0.413 0.000 0.672 291 G HN 0.370 nan 8.290 nan 0.000 0.507 292 Y N 0.652 120.931 120.300 -0.035 0.000 2.517 292 Y HA 0.427 4.977 4.550 0.000 0.000 0.281 292 Y C 1.826 177.705 175.900 -0.035 0.000 1.125 292 Y CA 1.067 59.146 58.100 -0.035 0.000 1.283 292 Y CB 0.627 39.082 38.460 -0.008 0.000 1.042 292 Y HN 1.194 nan 8.280 nan 0.000 0.547 293 G N 0.920 109.774 108.800 0.090 0.000 3.225 293 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 293 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 293 G C -0.951 174.001 174.900 0.087 0.000 1.105 293 G CA -1.158 43.982 45.100 0.066 0.000 0.831 293 G HN -0.029 nan 8.290 nan 0.000 0.578 294 I N 2.964 123.587 120.570 0.089 0.000 2.517 294 I HA 0.160 4.331 4.170 0.000 0.000 0.285 294 I C 1.741 177.883 176.117 0.042 0.000 1.106 294 I CA 0.401 61.742 61.300 0.069 0.000 1.402 294 I CB 0.393 38.450 38.000 0.096 0.000 1.399 294 I HN 0.597 nan 8.210 nan 0.000 0.535 295 T N 5.694 120.255 114.554 0.012 0.000 2.976 295 T HA -0.000 4.350 4.350 0.000 0.000 0.257 295 T C 0.582 175.271 174.700 -0.018 0.000 1.051 295 T CA 0.653 62.751 62.100 -0.003 0.000 1.141 295 T CB 0.158 69.014 68.868 -0.019 0.000 0.881 295 T HN 0.772 nan 8.240 nan 0.000 0.461 296 Q N -0.649 119.124 119.800 -0.046 0.000 2.527 296 Q HA 0.620 4.960 4.340 0.000 0.000 0.280 296 Q C -2.187 173.733 176.000 -0.134 0.000 0.977 296 Q CA -0.984 54.774 55.803 -0.075 0.000 0.837 296 Q CB 1.647 30.331 28.738 -0.090 0.000 1.454 296 Q HN -0.025 nan 8.270 nan 0.000 0.387 297 V N 1.781 121.585 119.914 -0.184 0.000 2.482 297 V HA 0.625 4.746 4.120 0.000 0.000 0.295 297 V C -0.801 175.099 176.094 -0.324 0.000 1.026 297 V CA -0.519 61.575 62.300 -0.344 0.000 0.856 297 V CB 1.799 33.258 31.823 -0.607 0.000 1.001 297 V HN 0.859 nan 8.190 nan 0.000 0.424 298 S N 3.421 118.950 115.700 -0.286 0.000 2.565 298 S HA 0.807 5.277 4.470 0.000 0.000 0.290 298 S C -0.403 174.242 174.600 0.075 0.000 1.150 298 S CA -0.615 57.525 58.200 -0.100 0.000 1.058 298 S CB 2.032 65.126 63.200 -0.176 0.000 1.032 298 S HN 0.475 nan 8.310 nan 0.000 0.510 299 V N 1.752 121.782 119.914 0.194 0.000 2.656 299 V HA 0.720 4.840 4.120 0.000 0.000 0.307 299 V C -0.198 175.891 176.094 -0.008 0.000 1.051 299 V CA -0.620 61.731 62.300 0.085 0.000 0.893 299 V CB 2.033 33.805 31.823 -0.085 0.000 0.999 299 V HN 0.826 nan 8.190 nan 0.000 0.426 300 S N 2.352 117.868 115.700 -0.305 0.000 2.542 300 S HA 0.799 5.269 4.470 0.000 0.000 0.293 300 S C 0.290 174.702 174.600 -0.314 0.000 1.089 300 S CA 0.250 58.100 58.200 -0.583 0.000 0.961 300 S CB 1.994 64.371 63.200 -1.372 0.000 1.062 300 S HN 1.137 nan 8.310 nan 0.000 0.483 301 A N 2.467 125.137 122.820 -0.251 0.000 2.571 301 A HA 0.355 4.675 4.320 0.000 0.000 0.274 301 A C -0.069 177.481 177.584 -0.057 0.000 1.196 301 A CA -0.028 51.924 52.037 -0.142 0.000 0.957 301 A CB -0.055 18.838 19.000 -0.177 0.000 1.150 301 A HN 0.794 nan 8.150 nan 0.000 0.539 302 D N -2.082 118.230 120.400 -0.148 0.000 2.895 302 D HA 0.437 5.077 4.640 0.000 0.000 0.350 302 D C 0.444 176.653 176.300 -0.152 0.000 1.389 302 D CA 0.046 53.988 54.000 -0.097 0.000 0.812 302 D CB -0.284 40.464 40.800 -0.086 0.000 1.164 302 D HN 0.809 nan 8.370 nan 0.000 0.455 303 A N -0.015 122.708 122.820 -0.162 0.000 2.799 303 A HA 0.111 4.432 4.320 0.000 0.000 0.287 303 A C 1.734 179.203 177.584 -0.191 0.000 1.484 303 A CA 1.329 53.278 52.037 -0.146 0.000 0.813 303 A CB -2.015 16.938 19.000 -0.078 0.000 1.009 303 A HN 1.729 nan 8.150 nan 0.000 0.545 304 G N -1.974 106.581 108.800 -0.408 0.000 2.157 304 G HA2 -0.314 3.646 3.960 0.000 0.000 0.248 304 G HA3 -0.314 3.646 3.960 0.000 0.000 0.248 304 G C 0.772 175.512 174.900 -0.267 0.000 0.979 304 G CA 1.228 46.046 45.100 -0.471 0.000 0.650 304 G HN 0.885 nan 8.290 nan 0.000 0.529 305 K N 0.210 120.466 120.400 -0.239 0.000 2.097 305 K HA 0.079 4.399 4.320 0.000 0.000 0.206 305 K C 1.461 177.985 176.600 -0.127 0.000 1.049 305 K CA 1.545 57.760 56.287 -0.120 0.000 0.933 305 K CB -0.123 32.321 32.500 -0.092 0.000 0.717 305 K HN 0.808 nan 8.250 nan 0.000 0.442 306 S N -1.322 114.198 115.700 -0.301 0.000 2.588 306 S HA 0.535 5.005 4.470 0.000 0.000 0.275 306 S C -1.665 172.657 174.600 -0.463 0.000 1.130 306 S CA -1.117 56.961 58.200 -0.204 0.000 0.855 306 S CB 1.082 64.225 63.200 -0.095 0.000 1.116 306 S HN 0.219 nan 8.310 nan 0.000 0.472 307 W N 0.258 121.534 121.300 -0.040 0.000 2.915 307 W HA 0.636 5.296 4.660 0.000 0.000 0.337 307 W C -0.632 175.855 176.519 -0.053 0.000 1.102 307 W CA -0.426 56.884 57.345 -0.057 0.000 1.224 307 W CB 2.439 31.858 29.460 -0.070 0.000 1.416 307 W HN 0.672 nan 8.180 nan 0.000 0.503 308 T N 2.152 116.805 114.554 0.164 0.000 2.829 308 T HA 0.193 4.543 4.350 0.000 0.000 0.280 308 T C -0.641 174.102 174.700 0.071 0.000 0.999 308 T CA -0.736 61.413 62.100 0.082 0.000 0.983 308 T CB 1.022 69.910 68.868 0.034 0.000 0.968 308 T HN 0.248 nan 8.240 nan 0.000 0.446 309 N N 1.993 120.717 118.700 0.040 0.000 2.442 309 N HA 0.431 5.171 4.740 0.000 0.000 0.265 309 N C -0.068 175.448 175.510 0.009 0.000 1.138 309 N CA -0.245 52.808 53.050 0.006 0.000 0.956 309 N CB 0.531 39.021 38.487 0.006 0.000 1.067 309 N HN 0.784 nan 8.380 nan 0.000 0.474 310 A N 2.825 125.628 122.820 -0.028 0.000 2.351 310 A HA 0.346 4.666 4.320 0.000 0.000 0.257 310 A C 0.082 177.720 177.584 0.090 0.000 1.087 310 A CA -0.312 51.753 52.037 0.047 0.000 0.798 310 A CB 0.125 19.111 19.000 -0.023 0.000 1.033 310 A HN 0.661 nan 8.150 nan 0.000 0.488 311 T N 2.906 117.549 114.554 0.148 0.000 2.749 311 T HA 0.409 4.759 4.350 0.000 0.000 0.295 311 T C 0.138 174.946 174.700 0.179 0.000 0.936 311 T CA 0.004 62.181 62.100 0.129 0.000 1.060 311 T CB 0.001 68.933 68.868 0.107 0.000 0.904 311 T HN 0.399 nan 8.240 nan 0.000 0.500 312 L N 3.582 124.893 121.223 0.146 0.000 2.367 312 L HA 0.264 4.604 4.340 0.000 0.000 0.275 312 L C 0.649 177.600 176.870 0.135 0.000 1.129 312 L CA -0.834 54.108 54.840 0.171 0.000 0.839 312 L CB 0.369 42.505 42.059 0.129 0.000 1.133 312 L HN 0.536 nan 8.230 nan 0.000 0.453 313 D N 3.511 123.996 120.400 0.141 0.000 2.368 313 D HA 0.165 4.805 4.640 0.000 0.000 0.240 313 D C -2.076 174.277 176.300 0.088 0.000 1.169 313 D CA -0.993 53.066 54.000 0.097 0.000 0.906 313 D CB 0.321 41.171 40.800 0.083 0.000 1.187 313 D HN 0.261 nan 8.370 nan 0.000 0.435 314 P HA 0.157 nan 4.420 nan 0.000 0.266 314 P C 0.022 177.366 177.300 0.073 0.000 1.195 314 P CA -0.105 63.033 63.100 0.063 0.000 0.768 314 P CB 0.493 32.223 31.700 0.049 0.000 0.838 315 G N 1.395 110.238 108.800 0.072 0.000 2.476 315 G HA2 0.386 4.346 3.960 0.000 0.000 0.286 315 G HA3 0.386 4.346 3.960 0.000 0.000 0.286 315 G C 0.265 175.209 174.900 0.074 0.000 1.177 315 G CA -0.640 44.510 45.100 0.083 0.000 0.870 315 G HN 0.476 nan 8.290 nan 0.000 0.528 316 L N 0.681 121.957 121.223 0.087 0.000 2.766 316 L HA 0.426 4.766 4.340 0.000 0.000 0.242 316 L C 1.046 177.964 176.870 0.080 0.000 1.136 316 L CA 0.433 55.319 54.840 0.077 0.000 0.933 316 L CB -0.206 41.901 42.059 0.081 0.000 1.241 316 L HN 0.900 nan 8.230 nan 0.000 0.522 317 G N 0.826 109.673 108.800 0.077 0.000 2.335 317 G HA2 -0.104 3.856 3.960 0.000 0.000 0.592 317 G HA3 -0.104 3.856 3.960 0.000 0.000 0.592 317 G C 0.161 175.090 174.900 0.047 0.000 1.442 317 G CA -0.232 44.906 45.100 0.064 0.000 0.976 317 G HN 0.156 nan 8.290 nan 0.000 0.652 318 K N -0.849 119.512 120.400 -0.064 0.000 2.283 318 K HA -0.004 4.317 4.320 0.000 0.000 0.202 318 K C 1.191 177.683 176.600 -0.180 0.000 1.048 318 K CA 1.702 57.883 56.287 -0.176 0.000 0.948 318 K CB -0.024 32.258 32.500 -0.363 0.000 0.742 318 K HN 0.460 nan 8.250 nan 0.000 0.458 319 Y N 1.428 121.802 120.300 0.124 0.000 2.462 319 Y HA 0.207 4.757 4.550 0.000 0.000 0.261 319 Y C 1.224 177.242 175.900 0.196 0.000 1.146 319 Y CA -0.418 57.787 58.100 0.176 0.000 1.283 319 Y CB 0.362 38.914 38.460 0.153 0.000 1.090 319 Y HN 0.036 nan 8.280 nan 0.000 0.526 320 S N -0.223 115.641 115.700 0.274 0.000 2.632 320 S HA 0.254 4.724 4.470 0.000 0.000 0.267 320 S C -0.186 174.576 174.600 0.270 0.000 1.276 320 S CA -0.751 57.563 58.200 0.190 0.000 0.998 320 S CB 0.159 63.455 63.200 0.160 0.000 0.953 320 S HN 0.043 nan 8.310 nan 0.000 0.547 321 F N 2.064 122.104 119.950 0.150 0.000 2.602 321 F HA 0.276 4.803 4.527 0.000 0.000 0.367 321 F C 1.012 176.922 175.800 0.184 0.000 1.126 321 F CA 0.080 58.185 58.000 0.175 0.000 1.321 321 F CB 0.064 39.133 39.000 0.114 0.000 1.094 321 F HN 0.483 nan 8.300 nan 0.000 0.594 322 R N 1.758 122.511 120.500 0.422 0.000 2.265 322 R HA 0.542 4.882 4.340 0.000 0.000 0.328 322 R C -0.021 176.440 176.300 0.269 0.000 0.969 322 R CA -0.359 55.917 56.100 0.294 0.000 0.832 322 R CB 0.812 31.269 30.300 0.262 0.000 1.139 322 R HN 0.745 nan 8.270 nan 0.000 0.457 323 G N 3.883 112.792 108.800 0.182 0.000 2.569 323 G HA2 0.359 4.319 3.960 0.000 0.000 0.249 323 G HA3 0.359 4.319 3.960 0.000 0.000 0.249 323 G C -0.935 174.068 174.900 0.172 0.000 1.216 323 G CA -0.506 44.636 45.100 0.071 0.000 0.845 323 G HN 0.683 nan 8.290 nan 0.000 0.568 324 W N -0.179 121.155 121.300 0.056 0.000 3.118 324 W HA 0.732 5.392 4.660 0.000 0.000 0.328 324 W C -1.370 175.175 176.519 0.043 0.000 1.239 324 W CA -1.152 56.222 57.345 0.049 0.000 1.176 324 W CB 1.225 30.713 29.460 0.047 0.000 1.433 324 W HN 0.402 nan 8.180 nan 0.000 0.562 325 K N 1.376 122.009 120.400 0.389 0.000 2.469 325 K HA 0.801 5.121 4.320 0.000 0.000 0.254 325 K C -1.104 175.732 176.600 0.393 0.000 0.939 325 K CA -0.735 55.709 56.287 0.262 0.000 0.812 325 K CB 2.718 35.276 32.500 0.097 0.000 1.301 325 K HN 0.626 nan 8.250 nan 0.000 0.433 326 A N 1.184 124.211 122.820 0.345 0.000 2.574 326 A HA 0.647 4.967 4.320 0.000 0.000 0.297 326 A C -1.548 176.130 177.584 0.157 0.000 1.062 326 A CA -0.675 51.508 52.037 0.244 0.000 0.686 326 A CB 1.591 20.749 19.000 0.263 0.000 1.285 326 A HN 0.314 nan 8.150 nan 0.000 0.403 327 V N 2.141 122.113 119.914 0.096 0.000 2.444 327 V HA 0.561 4.682 4.120 0.000 0.000 0.294 327 V C -0.962 175.153 176.094 0.035 0.000 1.022 327 V CA -0.331 62.004 62.300 0.058 0.000 0.850 327 V CB 1.053 32.900 31.823 0.041 0.000 0.992 327 V HN 0.711 nan 8.190 nan 0.000 0.426 328 L N 7.722 128.954 121.223 0.015 0.000 2.346 328 L HA 0.642 4.982 4.340 0.000 0.000 0.276 328 L C -2.383 174.458 176.870 -0.048 0.000 1.006 328 L CA -1.698 53.130 54.840 -0.020 0.000 0.817 328 L CB 2.557 44.592 42.059 -0.040 0.000 1.272 328 L HN 0.403 nan 8.230 nan 0.000 0.421 329 P HA 0.214 nan 4.420 nan 0.000 0.281 329 P C -1.063 176.161 177.300 -0.127 0.000 1.286 329 P CA -0.308 62.754 63.100 -0.063 0.000 0.772 329 P CB 0.872 32.549 31.700 -0.039 0.000 0.862 330 L N 4.361 125.490 121.223 -0.158 0.000 2.313 330 L HA 0.362 4.702 4.340 0.000 0.000 0.283 330 L C 1.165 177.976 176.870 -0.098 0.000 1.013 330 L CA -0.034 54.617 54.840 -0.315 0.000 0.816 330 L CB 1.335 43.143 42.059 -0.419 0.000 1.236 330 L HN 0.368 nan 8.230 nan 0.000 0.419 331 T N 0.209 114.777 114.554 0.023 0.000 2.860 331 T HA 0.269 4.619 4.350 0.000 0.000 0.299 331 T C 0.376 175.216 174.700 0.233 0.000 1.045 331 T CA -0.827 61.353 62.100 0.133 0.000 1.071 331 T CB 0.383 69.337 68.868 0.143 0.000 0.985 331 T HN 0.386 nan 8.240 nan 0.000 0.537 332 K N 1.284 121.755 120.400 0.119 0.000 2.527 332 K HA 0.436 4.756 4.320 0.000 0.000 0.278 332 K C 0.915 177.550 176.600 0.059 0.000 0.981 332 K CA 0.896 57.237 56.287 0.090 0.000 1.009 332 K CB -0.162 32.363 32.500 0.041 0.000 0.895 332 K HN 1.097 nan 8.250 nan 0.000 0.493 333 G N 2.240 111.054 108.800 0.023 0.000 2.384 333 G HA2 -0.137 3.824 3.960 0.000 0.000 0.668 333 G HA3 -0.137 3.824 3.960 0.000 0.000 0.668 333 G C -1.576 173.231 174.900 -0.156 0.000 1.280 333 G CA -1.016 44.032 45.100 -0.087 0.000 0.992 333 G HN 0.550 nan 8.290 nan 0.000 0.512 334 D N 0.581 120.849 120.400 -0.219 0.000 2.345 334 D HA 0.616 5.256 4.640 0.000 0.000 0.247 334 D C 0.170 176.221 176.300 -0.416 0.000 1.108 334 D CA 0.728 54.615 54.000 -0.189 0.000 0.894 334 D CB 0.661 41.390 40.800 -0.118 0.000 1.203 334 D HN 0.508 nan 8.370 nan 0.000 0.430 335 H N -0.906 118.149 119.070 -0.024 0.000 2.865 335 H HA 0.433 4.989 4.556 0.000 0.000 0.362 335 H C -0.966 174.338 175.328 -0.039 0.000 1.114 335 H CA -0.859 55.167 56.048 -0.037 0.000 1.208 335 H CB 1.364 31.104 29.762 -0.036 0.000 1.727 335 H HN -0.008 nan 8.280 nan 0.000 0.534 336 V N 4.947 124.892 119.914 0.052 0.000 2.334 336 V HA 0.177 4.297 4.120 0.000 0.000 0.267 336 V C 0.030 176.112 176.094 -0.020 0.000 1.040 336 V CA -0.445 61.857 62.300 0.004 0.000 0.866 336 V CB 0.156 31.962 31.823 -0.028 0.000 1.019 336 V HN 0.508 nan 8.190 nan 0.000 0.468 337 L N 6.239 127.459 121.223 -0.005 0.000 2.350 337 L HA 0.634 4.974 4.340 0.000 0.000 0.275 337 L C -0.068 176.784 176.870 -0.031 0.000 1.099 337 L CA -0.040 54.787 54.840 -0.022 0.000 0.808 337 L CB 1.152 43.230 42.059 0.032 0.000 1.149 337 L HN 0.520 nan 8.230 nan 0.000 0.442 338 M N 2.874 122.435 119.600 -0.065 0.000 2.531 338 M HA 0.487 4.967 4.480 0.000 0.000 0.286 338 M C -1.144 175.201 176.300 0.075 0.000 1.232 338 M CA -0.531 54.766 55.300 -0.007 0.000 0.877 338 M CB 2.699 35.280 32.600 -0.032 0.000 1.726 338 M HN 0.740 nan 8.290 nan 0.000 0.463 339 C N 0.536 119.897 119.300 0.102 0.000 2.626 339 C HA 0.936 5.396 4.460 0.000 0.000 0.310 339 C C -0.790 174.187 174.990 -0.021 0.000 1.191 339 C CA -0.830 58.203 59.018 0.025 0.000 1.517 339 C CB 2.063 29.721 27.740 -0.136 0.000 2.102 339 C HN 1.065 nan 8.230 nan 0.000 0.479 340 R N 1.900 122.317 120.500 -0.139 0.000 2.515 340 R HA 0.686 5.026 4.340 0.000 0.000 0.291 340 R C -0.829 175.277 176.300 -0.322 0.000 1.046 340 R CA -0.054 55.884 56.100 -0.271 0.000 0.914 340 R CB 1.742 31.751 30.300 -0.484 0.000 1.191 340 R HN 1.186 nan 8.270 nan 0.000 0.435 341 A N 2.103 124.762 122.820 -0.267 0.000 2.325 341 A HA 0.675 4.995 4.320 0.000 0.000 0.333 341 A C -0.528 176.941 177.584 -0.191 0.000 1.155 341 A CA -0.538 51.366 52.037 -0.222 0.000 0.814 341 A CB 1.574 20.472 19.000 -0.170 0.000 1.206 341 A HN 0.737 nan 8.150 nan 0.000 0.482 342 T N -0.339 114.123 114.554 -0.154 0.000 2.893 342 T HA 0.620 4.970 4.350 0.000 0.000 0.293 342 T C -0.443 174.216 174.700 -0.069 0.000 1.027 342 T CA -0.859 61.168 62.100 -0.122 0.000 0.988 342 T CB 1.327 70.112 68.868 -0.139 0.000 1.043 342 T HN 0.904 nan 8.240 nan 0.000 0.461 343 N N 1.447 120.119 118.700 -0.046 0.000 2.604 343 N HA 0.563 5.304 4.740 0.000 0.000 0.297 343 N C 1.245 176.749 175.510 -0.010 0.000 1.266 343 N CA -0.546 52.505 53.050 0.002 0.000 0.961 343 N CB 0.624 39.149 38.487 0.063 0.000 1.166 343 N HN 0.747 nan 8.380 nan 0.000 0.601 344 A N -0.717 122.121 122.820 0.031 0.000 2.168 344 A HA -0.077 4.243 4.320 0.000 0.000 0.215 344 A C 1.529 179.101 177.584 -0.019 0.000 1.152 344 A CA 0.871 52.919 52.037 0.019 0.000 0.716 344 A CB -0.675 18.359 19.000 0.058 0.000 0.794 344 A HN 0.767 nan 8.150 nan 0.000 0.465 345 R N -1.764 118.690 120.500 -0.077 0.000 2.466 345 R HA 0.406 4.746 4.340 0.000 0.000 0.279 345 R C 0.948 177.166 176.300 -0.137 0.000 0.976 345 R CA 0.613 56.625 56.100 -0.146 0.000 1.081 345 R CB -0.470 29.647 30.300 -0.305 0.000 1.215 345 R HN 0.578 nan 8.270 nan 0.000 0.546 346 G N 0.716 109.454 108.800 -0.103 0.000 2.176 346 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 346 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 346 G C -0.354 174.484 174.900 -0.104 0.000 0.979 346 G CA 0.070 45.112 45.100 -0.097 0.000 0.641 346 G HN 0.513 nan 8.290 nan 0.000 0.530 347 E N 0.491 120.623 120.200 -0.113 0.000 2.373 347 E HA 0.511 4.861 4.350 0.000 0.000 0.267 347 E C 0.490 177.032 176.600 -0.096 0.000 1.032 347 E CA 0.808 57.148 56.400 -0.099 0.000 0.889 347 E CB 1.239 30.884 29.700 -0.092 0.000 0.984 347 E HN 0.202 nan 8.360 nan 0.000 0.425 348 T N 1.354 115.847 114.554 -0.101 0.000 2.618 348 T HA 0.225 4.575 4.350 0.000 0.000 0.286 348 T C -1.477 173.150 174.700 -0.122 0.000 1.027 348 T CA -0.639 61.385 62.100 -0.127 0.000 1.063 348 T CB 1.314 70.088 68.868 -0.156 0.000 1.440 348 T HN 0.391 nan 8.240 nan 0.000 0.505 349 Q N 1.813 121.524 119.800 -0.148 0.000 2.309 349 Q HA 0.493 4.833 4.340 0.000 0.000 0.264 349 Q C -2.473 173.462 176.000 -0.108 0.000 1.008 349 Q CA -2.129 53.595 55.803 -0.133 0.000 0.853 349 Q CB 2.000 30.637 28.738 -0.168 0.000 1.314 349 Q HN 0.437 nan 8.270 nan 0.000 0.448 350 P HA 0.090 nan 4.420 nan 0.000 0.278 350 P C 0.146 177.425 177.300 -0.035 0.000 1.238 350 P CA -0.306 62.766 63.100 -0.047 0.000 0.794 350 P CB 0.878 32.565 31.700 -0.022 0.000 0.955 351 M N 0.040 119.631 119.600 -0.014 0.000 2.319 351 M HA -0.022 4.459 4.480 0.000 0.000 0.265 351 M C 0.935 177.243 176.300 0.014 0.000 1.068 351 M CA 1.645 56.955 55.300 0.016 0.000 1.118 351 M CB -0.785 31.840 32.600 0.042 0.000 1.395 351 M HN 0.438 nan 8.290 nan 0.000 0.435 352 Q N -0.047 119.759 119.800 0.010 0.000 2.333 352 Q HA 0.607 4.948 4.340 0.000 0.000 0.267 352 Q C -0.661 175.353 176.000 0.024 0.000 1.012 352 Q CA -0.541 55.273 55.803 0.017 0.000 0.824 352 Q CB 2.195 30.945 28.738 0.019 0.000 1.290 352 Q HN 0.221 nan 8.270 nan 0.000 0.449 353 A N 1.972 124.813 122.820 0.035 0.000 2.462 353 A HA 0.368 4.688 4.320 0.000 0.000 0.243 353 A C 0.503 178.136 177.584 0.081 0.000 1.076 353 A CA -0.030 52.039 52.037 0.053 0.000 0.773 353 A CB 0.153 19.195 19.000 0.071 0.000 1.010 353 A HN 0.756 nan 8.150 nan 0.000 0.493 354 T N -0.829 113.780 114.554 0.092 0.000 2.893 354 T HA 0.626 4.976 4.350 0.000 0.000 0.279 354 T C -0.556 174.271 174.700 0.213 0.000 0.991 354 T CA -0.543 61.637 62.100 0.133 0.000 0.950 354 T CB 0.904 69.831 68.868 0.098 0.000 1.223 354 T HN 0.888 nan 8.240 nan 0.000 0.585 355 W N 1.468 122.771 121.300 0.006 0.000 3.127 355 W HA 0.586 5.247 4.660 0.000 0.000 0.330 355 W C -1.541 174.973 176.519 -0.008 0.000 1.187 355 W CA -0.545 56.798 57.345 -0.003 0.000 1.198 355 W CB 1.569 31.023 29.460 -0.009 0.000 1.408 355 W HN 1.100 nan 8.180 nan 0.000 0.529 356 N N 3.671 121.938 118.700 -0.722 0.000 2.591 356 N HA 0.370 5.110 4.740 0.000 0.000 0.263 356 N C -2.772 171.854 175.510 -1.473 0.000 1.308 356 N CA -1.598 51.013 53.050 -0.731 0.000 0.837 356 N CB 2.271 40.576 38.487 -0.303 0.000 1.548 356 N HN 0.022 nan 8.380 nan 0.000 0.493 357 P HA -0.064 nan 4.420 nan 0.000 0.218 357 P C 1.022 177.923 177.300 -0.665 0.000 1.148 357 P CA 1.790 64.397 63.100 -0.822 0.000 0.822 357 P CB 0.114 31.653 31.700 -0.268 0.000 0.784 358 A N -1.143 121.252 122.820 -0.708 0.000 2.178 358 A HA 0.431 4.751 4.320 0.000 0.000 0.211 358 A C 1.581 178.662 177.584 -0.839 0.000 1.157 358 A CA 0.683 52.206 52.037 -0.857 0.000 0.780 358 A CB -1.165 16.980 19.000 -1.426 0.000 0.828 358 A HN 0.217 nan 8.150 nan 0.000 0.476 359 G N -1.260 107.117 108.800 -0.706 0.000 2.246 359 G HA2 -0.273 3.687 3.960 0.000 0.000 0.273 359 G HA3 -0.273 3.687 3.960 0.000 0.000 0.273 359 G C -0.205 174.555 174.900 -0.234 0.000 1.055 359 G CA 0.393 45.221 45.100 -0.452 0.000 0.851 359 G HN 0.363 nan 8.290 nan 0.000 0.500 360 Y N -0.864 119.327 120.300 -0.182 0.000 2.307 360 Y HA 0.596 5.146 4.550 0.000 0.000 0.324 360 Y C 1.730 177.553 175.900 -0.128 0.000 1.238 360 Y CA -0.791 57.219 58.100 -0.150 0.000 1.280 360 Y CB 0.848 39.210 38.460 -0.164 0.000 1.248 360 Y HN 0.338 nan 8.280 nan 0.000 0.508 361 M N -0.542 119.087 119.600 0.048 0.000 2.921 361 M HA -0.275 4.206 4.480 0.000 0.000 0.206 361 M C 0.255 176.634 176.300 0.130 0.000 0.574 361 M CA 0.541 55.895 55.300 0.091 0.000 0.746 361 M CB -0.901 31.745 32.600 0.076 0.000 2.693 361 M HN 0.735 nan 8.290 nan 0.000 0.439 362 R N 2.992 123.558 120.500 0.111 0.000 2.537 362 R HA 0.028 4.368 4.340 0.000 0.000 0.281 362 R C 0.909 177.249 176.300 0.067 0.000 0.988 362 R CA 1.626 57.778 56.100 0.087 0.000 1.077 362 R CB 0.355 30.718 30.300 0.106 0.000 0.932 362 R HN 0.512 nan 8.270 nan 0.000 0.409 363 N N 3.274 121.978 118.700 0.007 0.000 2.261 363 N HA -0.058 4.682 4.740 0.000 0.000 0.241 363 N C -0.599 174.842 175.510 -0.115 0.000 1.374 363 N CA -0.374 52.630 53.050 -0.077 0.000 0.802 363 N CB -0.029 38.414 38.487 -0.074 0.000 1.339 363 N HN 0.256 nan 8.380 nan 0.000 0.498 364 V N 1.364 121.231 119.914 -0.078 0.000 2.928 364 V HA 0.018 4.138 4.120 0.000 0.000 0.307 364 V C 0.557 176.571 176.094 -0.133 0.000 1.105 364 V CA -0.038 62.215 62.300 -0.078 0.000 1.223 364 V CB 0.815 32.615 31.823 -0.039 0.000 0.930 364 V HN 0.104 nan 8.190 nan 0.000 0.499 365 V N 7.163 127.018 119.914 -0.098 0.000 2.509 365 V HA 0.048 4.168 4.120 0.000 0.000 0.297 365 V C 0.633 176.671 176.094 -0.093 0.000 1.014 365 V CA 0.086 62.334 62.300 -0.087 0.000 1.127 365 V CB 0.239 32.069 31.823 0.011 0.000 0.925 365 V HN 0.876 nan 8.190 nan 0.000 0.480 366 E N 3.689 123.804 120.200 -0.143 0.000 2.316 366 E HA 0.512 4.862 4.350 0.000 0.000 0.275 366 E C 0.073 176.636 176.600 -0.061 0.000 1.029 366 E CA -0.068 56.250 56.400 -0.137 0.000 0.871 366 E CB 1.700 31.293 29.700 -0.178 0.000 1.022 366 E HN 0.747 nan 8.360 nan 0.000 0.418 367 A N 2.681 125.462 122.820 -0.065 0.000 2.330 367 A HA 0.639 4.959 4.320 0.000 0.000 0.327 367 A C -0.452 177.109 177.584 -0.037 0.000 1.155 367 A CA -0.543 51.471 52.037 -0.038 0.000 0.803 367 A CB 1.156 20.134 19.000 -0.036 0.000 1.208 367 A HN 0.459 nan 8.150 nan 0.000 0.477 368 T N 2.068 116.615 114.554 -0.011 0.000 2.949 368 T HA 0.335 4.685 4.350 0.000 0.000 0.300 368 T C -0.298 174.410 174.700 0.013 0.000 0.988 368 T CA -0.483 61.617 62.100 0.000 0.000 0.993 368 T CB 0.859 69.743 68.868 0.027 0.000 0.984 368 T HN 0.691 nan 8.240 nan 0.000 0.442 369 R N 3.133 123.639 120.500 0.009 0.000 2.298 369 R HA 0.561 4.901 4.340 0.000 0.000 0.310 369 R C -0.087 176.232 176.300 0.031 0.000 1.068 369 R CA -0.310 55.801 56.100 0.017 0.000 0.957 369 R CB 0.290 30.593 30.300 0.005 0.000 1.003 369 R HN 0.564 nan 8.270 nan 0.000 0.454 370 V N 2.262 122.208 119.914 0.053 0.000 3.046 370 V HA 0.625 4.745 4.120 0.000 0.000 0.316 370 V C -0.269 175.867 176.094 0.070 0.000 1.104 370 V CA -1.079 61.257 62.300 0.060 0.000 1.006 370 V CB 2.053 33.916 31.823 0.066 0.000 1.058 370 V HN 0.652 nan 8.190 nan 0.000 0.440 371 I N 2.486 123.091 120.570 0.060 0.000 2.355 371 I HA 0.709 4.879 4.170 0.000 0.000 0.288 371 I C 0.445 176.607 176.117 0.074 0.000 0.999 371 I CA -0.595 60.738 61.300 0.056 0.000 1.163 371 I CB 1.510 39.527 38.000 0.028 0.000 1.316 371 I HN 0.907 nan 8.210 nan 0.000 0.454 372 A N 5.364 128.255 122.820 0.118 0.000 2.301 372 A HA 0.898 5.218 4.320 0.000 0.000 0.298 372 A C -0.062 177.564 177.584 0.069 0.000 1.185 372 A CA -0.154 51.947 52.037 0.105 0.000 0.830 372 A CB 0.761 19.862 19.000 0.168 0.000 1.112 372 A HN 0.834 nan 8.150 nan 0.000 0.508 373 A N 0.000 122.847 122.820 0.045 0.000 2.254 373 A HA 0.000 4.320 4.320 0.000 0.000 0.244 373 A CA 0.000 52.056 52.037 0.031 0.000 0.836 373 A CB 0.000 19.014 19.000 0.023 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486