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 1beu_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHDIL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.718 174.700 0.031 0.000 1.109 3 T CA 0.000 62.123 62.100 0.038 0.000 1.349 3 T CB 0.000 68.916 68.868 0.079 0.000 0.612 4 L N -0.010 121.246 121.223 0.054 0.000 2.179 4 L HA 0.410 4.750 4.340 -0.000 0.000 0.208 4 L C 0.826 177.721 176.870 0.041 0.000 1.096 4 L CA 1.257 56.119 54.840 0.036 0.000 0.779 4 L CB -1.268 40.812 42.059 0.034 0.000 0.922 4 L HN 0.602 nan 8.230 nan 0.000 0.443 5 L N -0.824 120.455 121.223 0.093 0.000 2.303 5 L HA 0.374 4.713 4.340 -0.000 0.000 0.266 5 L C 0.284 177.095 176.870 -0.098 0.000 1.011 5 L CA -0.871 54.005 54.840 0.061 0.000 0.818 5 L CB 1.100 43.275 42.059 0.194 0.000 1.326 5 L HN -0.084 nan 8.230 nan 0.000 0.435 6 N N 1.606 120.195 118.700 -0.185 0.000 2.452 6 N HA 0.122 4.861 4.740 -0.000 0.000 0.266 6 N C -2.020 173.112 175.510 -0.629 0.000 1.175 6 N CA -1.412 51.450 53.050 -0.313 0.000 0.945 6 N CB 1.278 39.608 38.487 -0.261 0.000 1.063 6 N HN 0.282 nan 8.380 nan 0.000 0.472 7 P HA 0.064 nan 4.420 nan 0.000 0.241 7 P C -0.761 176.144 177.300 -0.659 0.000 1.191 7 P CA 0.829 63.316 63.100 -1.021 0.000 0.771 7 P CB 0.069 31.359 31.700 -0.683 0.000 0.929 8 Y N -1.355 118.657 120.300 -0.480 0.000 2.487 8 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 8 Y C 0.017 175.544 175.900 -0.622 0.000 1.076 8 Y CA -0.892 57.000 58.100 -0.346 0.000 1.115 8 Y CB 1.203 39.545 38.460 -0.197 0.000 1.235 8 Y HN -0.296 nan 8.280 nan 0.000 0.468 9 F N 2.020 121.985 119.950 0.024 0.000 2.451 9 F HA 0.514 5.041 4.527 -0.000 0.000 0.367 9 F C 0.823 176.436 175.800 -0.311 0.000 1.100 9 F CA -0.339 57.475 58.000 -0.309 0.000 1.171 9 F CB 0.814 39.778 39.000 -0.060 0.000 1.405 9 F HN 0.782 nan 8.300 nan 0.000 0.482 10 G N 2.495 111.072 108.800 -0.372 0.000 2.536 10 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.280 10 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.280 10 G C 1.157 176.044 174.900 -0.023 0.000 1.152 10 G CA 0.442 45.514 45.100 -0.047 0.000 0.970 10 G HN 0.576 nan 8.290 nan 0.000 0.549 11 E N 0.764 120.870 120.200 -0.157 0.000 2.474 11 E HA 0.212 4.562 4.350 -0.000 0.000 0.194 11 E C 0.275 176.813 176.600 -0.103 0.000 1.041 11 E CA 0.231 56.455 56.400 -0.292 0.000 0.874 11 E CB 0.098 29.508 29.700 -0.484 0.000 0.914 11 E HN 0.395 nan 8.360 nan 0.000 0.498 12 F N 1.076 121.265 119.950 0.398 0.000 2.399 12 F HA 0.576 5.103 4.527 -0.000 0.000 0.334 12 F C 1.374 177.388 175.800 0.356 0.000 1.097 12 F CA 0.438 58.661 58.000 0.371 0.000 1.076 12 F CB 1.775 40.945 39.000 0.284 0.000 1.162 12 F HN 0.150 nan 8.300 nan 0.000 0.495 13 G N 0.574 109.589 108.800 0.359 0.000 2.348 13 G HA2 0.450 4.410 3.960 -0.000 0.000 0.199 13 G HA3 0.450 4.410 3.960 -0.000 0.000 0.199 13 G C -0.095 174.634 174.900 -0.285 0.000 1.235 13 G CA -0.063 45.057 45.100 0.034 0.000 1.264 13 G HN 1.850 nan 8.290 nan 0.000 0.543 14 G N -1.205 107.060 108.800 -0.892 0.000 2.627 14 G HA2 0.340 4.300 3.960 -0.000 0.000 0.214 14 G HA3 0.340 4.300 3.960 -0.000 0.000 0.214 14 G C -0.111 174.655 174.900 -0.224 0.000 1.331 14 G CA 0.494 45.147 45.100 -0.745 0.000 0.891 14 G HN 1.643 nan 8.290 nan 0.000 0.539 15 M N 0.051 119.486 119.600 -0.274 0.000 2.353 15 M HA 0.313 4.792 4.480 -0.000 0.000 0.218 15 M C -1.120 175.086 176.300 -0.156 0.000 1.044 15 M CA -0.111 55.133 55.300 -0.094 0.000 0.615 15 M CB 1.339 33.902 32.600 -0.061 0.000 1.531 15 M HN 0.415 nan 8.290 nan 0.000 0.378 16 Y N 1.698 122.034 120.300 0.061 0.000 2.735 16 Y HA 0.356 4.906 4.550 -0.000 0.000 0.354 16 Y C 0.495 176.430 175.900 0.058 0.000 1.288 16 Y CA -0.670 57.469 58.100 0.065 0.000 1.836 16 Y CB -0.187 38.320 38.460 0.079 0.000 1.920 16 Y HN 0.339 nan 8.280 nan 0.000 0.438 17 V N -1.567 118.418 119.914 0.118 0.000 3.046 17 V HA 0.756 4.876 4.120 -0.000 0.000 0.316 17 V C -2.617 173.500 176.094 0.038 0.000 1.104 17 V CA -3.321 59.032 62.300 0.088 0.000 1.006 17 V CB 1.655 33.526 31.823 0.081 0.000 1.058 17 V HN 0.072 nan 8.190 nan 0.000 0.440 18 P HA 0.196 nan 4.420 nan 0.000 0.267 18 P C 0.446 177.718 177.300 -0.048 0.000 1.200 18 P CA 0.067 63.164 63.100 -0.005 0.000 0.772 18 P CB 0.608 32.302 31.700 -0.009 0.000 0.855 19 Q N 2.561 122.333 119.800 -0.046 0.000 2.173 19 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 19 Q C 1.643 177.570 176.000 -0.121 0.000 0.989 19 Q CA 1.672 57.433 55.803 -0.070 0.000 0.872 19 Q CB -0.919 27.790 28.738 -0.048 0.000 0.909 19 Q HN 0.570 nan 8.270 nan 0.000 0.420 20 I N -0.731 119.764 120.570 -0.125 0.000 2.315 20 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 20 I C 1.296 177.174 176.117 -0.399 0.000 1.125 20 I CA 1.100 62.285 61.300 -0.192 0.000 1.392 20 I CB 0.107 38.039 38.000 -0.114 0.000 1.065 20 I HN 0.279 nan 8.210 nan 0.000 0.424 21 L N -0.270 120.743 121.223 -0.350 0.000 2.558 21 L HA -0.043 4.297 4.340 -0.000 0.000 0.225 21 L C 2.273 178.901 176.870 -0.404 0.000 1.128 21 L CA -0.143 54.399 54.840 -0.496 0.000 0.868 21 L CB -0.219 41.648 42.059 -0.321 0.000 1.006 21 L HN 0.253 nan 8.230 nan 0.000 0.454 22 M N 0.097 119.540 119.600 -0.261 0.000 2.108 22 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 22 M C -0.189 175.996 176.300 -0.192 0.000 1.066 22 M CA 1.986 57.182 55.300 -0.174 0.000 1.107 22 M CB -2.001 30.529 32.600 -0.116 0.000 1.356 22 M HN 0.033 nan 8.290 nan 0.000 0.406 23 P HA -0.068 nan 4.420 nan 0.000 0.217 23 P C 1.331 178.519 177.300 -0.188 0.000 1.150 23 P CA 1.887 64.875 63.100 -0.187 0.000 0.832 23 P CB -0.182 31.405 31.700 -0.187 0.000 0.787 24 A N -0.527 122.070 122.820 -0.371 0.000 1.902 24 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 24 A C 2.201 179.750 177.584 -0.059 0.000 1.181 24 A CA 1.480 53.342 52.037 -0.291 0.000 0.623 24 A CB -1.656 16.825 19.000 -0.864 0.000 0.818 24 A HN 0.109 nan 8.150 nan 0.000 0.443 25 L N -0.391 120.781 121.223 -0.085 0.000 2.056 25 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 25 L C 2.285 179.139 176.870 -0.027 0.000 1.078 25 L CA 1.212 56.065 54.840 0.022 0.000 0.749 25 L CB -0.675 41.402 42.059 0.030 0.000 0.901 25 L HN 0.388 nan 8.230 nan 0.000 0.433 26 N N -0.201 118.476 118.700 -0.038 0.000 2.188 26 N HA -0.219 4.521 4.740 -0.000 0.000 0.184 26 N C 1.807 177.309 175.510 -0.013 0.000 1.018 26 N CA 1.049 54.083 53.050 -0.026 0.000 0.858 26 N CB -0.178 38.293 38.487 -0.027 0.000 0.989 26 N HN 0.433 nan 8.380 nan 0.000 0.426 27 Q N 0.482 120.284 119.800 0.003 0.000 2.050 27 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 27 Q C 2.062 178.081 176.000 0.032 0.000 0.980 27 Q CA 1.062 56.882 55.803 0.029 0.000 0.840 27 Q CB -0.149 28.629 28.738 0.066 0.000 0.898 27 Q HN 0.201 nan 8.270 nan 0.000 0.424 28 L N 1.406 122.658 121.223 0.049 0.000 2.042 28 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 28 L C 2.242 179.081 176.870 -0.052 0.000 1.076 28 L CA 2.223 57.074 54.840 0.017 0.000 0.749 28 L CB -0.612 41.462 42.059 0.025 0.000 0.893 28 L HN 0.357 nan 8.230 nan 0.000 0.432 29 E N -0.655 119.494 120.200 -0.085 0.000 2.072 29 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 29 E C 2.033 178.640 176.600 0.012 0.000 0.985 29 E CA 1.251 57.602 56.400 -0.081 0.000 0.801 29 E CB -0.241 29.390 29.700 -0.115 0.000 0.750 29 E HN 0.722 nan 8.360 nan 0.000 0.452 30 E N 0.834 121.032 120.200 -0.003 0.000 2.077 30 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 30 E C 1.927 178.512 176.600 -0.026 0.000 0.989 30 E CA 1.245 57.639 56.400 -0.010 0.000 0.800 30 E CB -0.241 29.453 29.700 -0.009 0.000 0.746 30 E HN 0.248 nan 8.360 nan 0.000 0.452 31 A N 1.031 123.841 122.820 -0.018 0.000 1.883 31 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 31 A C 2.111 179.641 177.584 -0.090 0.000 1.186 31 A CA 1.534 53.543 52.037 -0.048 0.000 0.624 31 A CB -1.106 17.879 19.000 -0.025 0.000 0.822 31 A HN 0.477 nan 8.150 nan 0.000 0.444 32 F N 0.946 120.774 119.950 -0.203 0.000 2.095 32 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 32 F C 2.232 177.898 175.800 -0.223 0.000 1.104 32 F CA 2.062 59.913 58.000 -0.249 0.000 1.232 32 F CB -0.509 38.331 39.000 -0.267 0.000 0.987 32 F HN 0.025 nan 8.300 nan 0.000 0.475 33 V N 2.448 122.232 119.914 -0.215 0.000 2.332 33 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 33 V C 2.601 178.529 176.094 -0.276 0.000 1.055 33 V CA 2.453 64.585 62.300 -0.280 0.000 1.038 33 V CB -1.062 30.706 31.823 -0.091 0.000 0.651 33 V HN 0.453 nan 8.190 nan 0.000 0.450 34 R N 1.549 121.925 120.500 -0.207 0.000 2.066 34 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 34 R C 2.311 178.463 176.300 -0.247 0.000 1.131 34 R CA 1.591 57.586 56.100 -0.174 0.000 0.955 34 R CB -0.953 29.277 30.300 -0.116 0.000 0.851 34 R HN 0.364 nan 8.270 nan 0.000 0.432 35 A N 1.519 124.102 122.820 -0.395 0.000 1.908 35 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 35 A C 2.131 179.404 177.584 -0.518 0.000 1.181 35 A CA 1.344 52.985 52.037 -0.661 0.000 0.627 35 A CB -0.378 17.840 19.000 -1.303 0.000 0.818 35 A HN 0.337 nan 8.150 nan 0.000 0.445 36 Q N -0.274 119.210 119.800 -0.526 0.000 2.291 36 Q HA -0.090 4.249 4.340 -0.000 0.000 0.205 36 Q C 1.435 177.333 176.000 -0.169 0.000 0.970 36 Q CA 1.482 57.069 55.803 -0.359 0.000 0.876 36 Q CB -0.216 28.174 28.738 -0.580 0.000 0.935 36 Q HN 0.743 nan 8.270 nan 0.000 0.455 37 K N 0.314 120.616 120.400 -0.164 0.000 2.393 37 K HA 0.018 4.338 4.320 -0.000 0.000 0.193 37 K C 0.066 176.644 176.600 -0.037 0.000 1.026 37 K CA -0.053 56.184 56.287 -0.084 0.000 1.064 37 K CB 0.469 32.918 32.500 -0.085 0.000 0.833 37 K HN -0.043 nan 8.250 nan 0.000 0.521 38 D N 0.964 121.347 120.400 -0.027 0.000 2.347 38 D HA 0.102 4.742 4.640 -0.000 0.000 0.235 38 D C -2.010 174.348 176.300 0.096 0.000 1.149 38 D CA -2.566 51.455 54.000 0.036 0.000 0.850 38 D CB 1.582 42.413 40.800 0.050 0.000 1.061 38 D HN -0.179 nan 8.370 nan 0.000 0.487 39 P HA -0.129 nan 4.420 nan 0.000 0.216 39 P C 1.026 178.374 177.300 0.080 0.000 1.150 39 P CA 0.822 63.961 63.100 0.066 0.000 0.837 39 P CB 0.468 32.191 31.700 0.038 0.000 0.786 40 E N -1.712 118.536 120.200 0.079 0.000 2.152 40 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 40 E C 1.752 178.405 176.600 0.087 0.000 0.983 40 E CA 0.677 57.117 56.400 0.066 0.000 0.818 40 E CB -0.798 28.931 29.700 0.048 0.000 0.758 40 E HN 0.274 nan 8.360 nan 0.000 0.467 41 F N 2.054 122.006 119.950 0.002 0.000 2.113 41 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 41 F C 2.167 177.994 175.800 0.046 0.000 1.103 41 F CA 1.286 59.285 58.000 -0.002 0.000 1.248 41 F CB 0.071 39.056 39.000 -0.025 0.000 0.999 41 F HN -0.070 nan 8.300 nan 0.000 0.475 42 Q N 0.691 120.664 119.800 0.288 0.000 2.124 42 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 42 Q C 2.490 178.543 176.000 0.088 0.000 0.977 42 Q CA 1.467 57.413 55.803 0.238 0.000 0.850 42 Q CB -1.180 27.688 28.738 0.217 0.000 0.901 42 Q HN 0.562 nan 8.270 nan 0.000 0.429 43 A N 0.593 123.438 122.820 0.041 0.000 1.898 43 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 43 A C 2.153 179.714 177.584 -0.039 0.000 1.181 43 A CA 1.642 53.678 52.037 -0.001 0.000 0.620 43 A CB -0.359 18.642 19.000 0.002 0.000 0.819 43 A HN 0.225 nan 8.150 nan 0.000 0.442 44 Q N -1.404 118.349 119.800 -0.078 0.000 2.083 44 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 44 Q C 1.705 177.642 176.000 -0.104 0.000 0.969 44 Q CA 1.366 57.099 55.803 -0.116 0.000 0.838 44 Q CB -0.559 28.078 28.738 -0.169 0.000 0.900 44 Q HN 0.561 nan 8.270 nan 0.000 0.436 45 F N 0.474 120.193 119.950 -0.384 0.000 2.095 45 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 45 F C 1.923 177.608 175.800 -0.192 0.000 1.104 45 F CA 1.480 59.254 58.000 -0.377 0.000 1.232 45 F CB -1.040 37.687 39.000 -0.455 0.000 0.987 45 F HN 0.119 nan 8.300 nan 0.000 0.475 46 A N -0.300 122.429 122.820 -0.151 0.000 1.933 46 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 46 A C 1.971 179.472 177.584 -0.138 0.000 1.175 46 A CA 1.973 53.887 52.037 -0.206 0.000 0.628 46 A CB -1.280 17.654 19.000 -0.111 0.000 0.814 46 A HN 0.494 nan 8.150 nan 0.000 0.444 47 D N -0.310 120.038 120.400 -0.087 0.000 2.097 47 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 47 D C 1.843 178.115 176.300 -0.046 0.000 0.989 47 D CA 1.331 55.295 54.000 -0.060 0.000 0.827 47 D CB -0.173 40.596 40.800 -0.051 0.000 0.966 47 D HN 0.422 nan 8.370 nan 0.000 0.456 48 L N -0.096 121.098 121.223 -0.048 0.000 2.017 48 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 48 L C 2.611 179.501 176.870 0.033 0.000 1.073 48 L CA 0.685 55.526 54.840 0.002 0.000 0.745 48 L CB -0.447 41.604 42.059 -0.014 0.000 0.894 48 L HN 0.211 nan 8.230 nan 0.000 0.432 49 L N -0.245 120.928 121.223 -0.083 0.000 2.042 49 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 49 L C 2.699 179.530 176.870 -0.065 0.000 1.076 49 L CA 1.506 56.277 54.840 -0.115 0.000 0.749 49 L CB -0.468 41.410 42.059 -0.302 0.000 0.893 49 L HN 0.274 nan 8.230 nan 0.000 0.432 50 K N 0.043 120.402 120.400 -0.069 0.000 1.995 50 K HA -0.088 4.231 4.320 -0.000 0.000 0.207 50 K C 1.809 178.390 176.600 -0.031 0.000 1.041 50 K CA 1.291 57.548 56.287 -0.050 0.000 0.942 50 K CB 0.073 32.542 32.500 -0.052 0.000 0.731 50 K HN 0.246 nan 8.250 nan 0.000 0.439 51 N N -0.537 118.155 118.700 -0.015 0.000 2.446 51 N HA -0.109 4.631 4.740 -0.000 0.000 0.179 51 N C 1.225 176.745 175.510 0.016 0.000 1.054 51 N CA 0.767 53.814 53.050 -0.005 0.000 0.905 51 N CB 0.173 38.659 38.487 -0.001 0.000 0.973 51 N HN 0.311 nan 8.380 nan 0.000 0.448 52 Y N 0.602 120.840 120.300 -0.103 0.000 2.506 52 Y HA 0.394 4.944 4.550 -0.000 0.000 0.287 52 Y C 2.144 177.940 175.900 -0.173 0.000 1.147 52 Y CA 0.592 58.601 58.100 -0.152 0.000 1.241 52 Y CB -0.205 38.173 38.460 -0.136 0.000 1.279 52 Y HN -0.050 nan 8.280 nan 0.000 0.527 53 A N -0.285 122.491 122.820 -0.074 0.000 2.072 53 A HA 0.350 4.670 4.320 -0.000 0.000 0.216 53 A C 1.702 179.254 177.584 -0.054 0.000 1.156 53 A CA 1.026 53.026 52.037 -0.061 0.000 0.701 53 A CB -1.048 18.001 19.000 0.081 0.000 0.816 53 A HN 1.042 nan 8.150 nan 0.000 0.458 54 G N -0.727 108.036 108.800 -0.062 0.000 2.141 54 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.195 54 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.195 54 G C 0.068 174.951 174.900 -0.028 0.000 1.012 54 G CA -0.013 45.059 45.100 -0.047 0.000 0.696 54 G HN 0.553 nan 8.290 nan 0.000 0.508 55 R N 0.623 121.104 120.500 -0.033 0.000 2.531 55 R HA 0.469 4.809 4.340 -0.000 0.000 0.273 55 R C -2.049 174.231 176.300 -0.033 0.000 1.070 55 R CA -1.305 54.776 56.100 -0.032 0.000 1.112 55 R CB 0.898 31.167 30.300 -0.053 0.000 1.049 55 R HN 0.217 nan 8.270 nan 0.000 0.508 56 P HA 0.038 nan 4.420 nan 0.000 0.277 56 P C -0.431 176.868 177.300 -0.002 0.000 1.240 56 P CA -0.313 62.778 63.100 -0.014 0.000 0.798 56 P CB 0.842 32.535 31.700 -0.011 0.000 0.979 57 T N -1.134 113.425 114.554 0.008 0.000 2.882 57 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 57 T C 0.526 175.241 174.700 0.024 0.000 1.014 57 T CA -0.755 61.355 62.100 0.017 0.000 1.049 57 T CB 0.522 69.406 68.868 0.027 0.000 1.001 57 T HN 0.534 nan 8.240 nan 0.000 0.525 58 A N 1.348 124.184 122.820 0.027 0.000 2.366 58 A HA 0.575 4.894 4.320 -0.000 0.000 0.249 58 A C -0.202 177.417 177.584 0.059 0.000 1.084 58 A CA -0.715 51.345 52.037 0.038 0.000 0.794 58 A CB -0.032 18.987 19.000 0.032 0.000 1.034 58 A HN 0.902 nan 8.150 nan 0.000 0.491 59 L N 1.528 122.801 121.223 0.084 0.000 2.366 59 L HA 0.421 4.761 4.340 -0.000 0.000 0.266 59 L C -0.199 176.797 176.870 0.211 0.000 1.010 59 L CA 0.238 55.162 54.840 0.139 0.000 0.879 59 L CB 1.177 43.301 42.059 0.109 0.000 1.228 59 L HN 0.616 nan 8.230 nan 0.000 0.439 60 T N 3.894 118.539 114.554 0.152 0.000 2.749 60 T HA 0.219 4.568 4.350 -0.000 0.000 0.295 60 T C -0.058 174.628 174.700 -0.023 0.000 0.936 60 T CA -0.309 61.837 62.100 0.075 0.000 1.060 60 T CB 0.653 69.531 68.868 0.017 0.000 0.904 60 T HN 0.446 nan 8.240 nan 0.000 0.500 61 K N 2.441 122.714 120.400 -0.211 0.000 2.297 61 K HA 0.299 4.619 4.320 -0.000 0.000 0.286 61 K C -0.927 175.476 176.600 -0.327 0.000 1.053 61 K CA -0.588 55.294 56.287 -0.675 0.000 0.940 61 K CB 0.262 32.286 32.500 -0.793 0.000 1.019 61 K HN 0.613 nan 8.250 nan 0.000 0.475 62 C N 5.437 124.565 119.300 -0.287 0.000 2.206 62 C HA 0.213 4.673 4.460 -0.000 0.000 0.324 62 C C 1.228 176.128 174.990 -0.149 0.000 1.120 62 C CA -0.626 58.296 59.018 -0.160 0.000 1.546 62 C CB -0.092 27.583 27.740 -0.108 0.000 2.023 62 C HN 0.953 nan 8.230 nan 0.000 0.448 63 Q N 1.319 121.044 119.800 -0.125 0.000 2.096 63 Q HA -0.102 4.238 4.340 -0.000 0.000 0.197 63 Q C 1.713 177.669 176.000 -0.073 0.000 0.964 63 Q CA 1.175 56.918 55.803 -0.100 0.000 0.838 63 Q CB 0.082 28.771 28.738 -0.082 0.000 0.906 63 Q HN 0.680 nan 8.270 nan 0.000 0.444 64 N N 1.389 120.060 118.700 -0.048 0.000 2.094 64 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 64 N C 1.926 177.382 175.510 -0.091 0.000 1.023 64 N CA 1.471 54.508 53.050 -0.022 0.000 0.857 64 N CB -0.363 38.158 38.487 0.057 0.000 1.013 64 N HN 0.458 nan 8.380 nan 0.000 0.426 65 I N -1.274 119.232 120.570 -0.106 0.000 2.546 65 I HA -0.047 4.123 4.170 -0.000 0.000 0.255 65 I C 1.535 177.560 176.117 -0.153 0.000 1.163 65 I CA 1.446 62.640 61.300 -0.175 0.000 1.457 65 I CB -0.735 37.196 38.000 -0.116 0.000 1.092 65 I HN 0.030 nan 8.210 nan 0.000 0.434 66 T N -0.936 113.550 114.554 -0.114 0.000 3.105 66 T HA 0.517 4.867 4.350 -0.000 0.000 0.253 66 T C 0.910 175.561 174.700 -0.082 0.000 1.047 66 T CA 0.036 62.080 62.100 -0.094 0.000 0.944 66 T CB -0.292 68.526 68.868 -0.083 0.000 1.016 66 T HN 0.365 nan 8.240 nan 0.000 0.544 67 A N 0.694 123.463 122.820 -0.086 0.000 2.548 67 A HA 0.526 4.846 4.320 -0.000 0.000 0.247 67 A C 1.665 179.213 177.584 -0.061 0.000 1.067 67 A CA 0.321 52.319 52.037 -0.065 0.000 0.757 67 A CB -1.097 17.868 19.000 -0.057 0.000 0.996 67 A HN 1.521 nan 8.150 nan 0.000 0.504 68 G N 1.530 110.303 108.800 -0.046 0.000 2.175 68 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.244 68 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.244 68 G C 0.430 175.306 174.900 -0.040 0.000 0.982 68 G CA 0.944 46.020 45.100 -0.040 0.000 0.641 68 G HN 2.382 nan 8.290 nan 0.000 0.527 69 T N -3.625 110.903 114.554 -0.043 0.000 2.887 69 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 69 T C 0.688 175.367 174.700 -0.035 0.000 1.087 69 T CA -0.716 61.359 62.100 -0.040 0.000 1.009 69 T CB 1.795 70.634 68.868 -0.049 0.000 1.203 69 T HN -0.034 nan 8.240 nan 0.000 0.518 70 R N 0.420 120.902 120.500 -0.030 0.000 2.356 70 R HA 0.186 4.526 4.340 -0.000 0.000 0.234 70 R C 0.095 176.381 176.300 -0.023 0.000 0.929 70 R CA 0.010 56.096 56.100 -0.024 0.000 1.084 70 R CB -0.289 30.000 30.300 -0.019 0.000 1.105 70 R HN 0.663 nan 8.270 nan 0.000 0.515 71 T N 1.391 115.926 114.554 -0.031 0.000 2.817 71 T HA 0.183 4.533 4.350 -0.000 0.000 0.293 71 T C 0.154 174.836 174.700 -0.030 0.000 0.964 71 T CA 0.332 62.414 62.100 -0.030 0.000 1.085 71 T CB 1.762 70.606 68.868 -0.042 0.000 0.921 71 T HN -0.089 nan 8.240 nan 0.000 0.502 72 T N 4.358 118.906 114.554 -0.009 0.000 2.772 72 T HA 0.493 4.843 4.350 -0.000 0.000 0.288 72 T C -0.698 174.006 174.700 0.008 0.000 0.994 72 T CA -0.563 61.529 62.100 -0.012 0.000 0.951 72 T CB 0.647 69.544 68.868 0.048 0.000 0.933 72 T HN 0.288 nan 8.240 nan 0.000 0.447 73 L N 4.580 125.761 121.223 -0.070 0.000 2.322 73 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 73 L C -1.681 175.109 176.870 -0.134 0.000 1.014 73 L CA -0.663 54.155 54.840 -0.037 0.000 0.815 73 L CB 0.836 42.865 42.059 -0.050 0.000 1.247 73 L HN 0.568 nan 8.230 nan 0.000 0.421 74 Y N 4.588 124.881 120.300 -0.013 0.000 2.446 74 Y HA 0.647 5.197 4.550 -0.000 0.000 0.345 74 Y C -0.680 175.220 175.900 -0.001 0.000 0.984 74 Y CA -0.622 57.475 58.100 -0.004 0.000 1.058 74 Y CB 2.058 40.520 38.460 0.002 0.000 1.220 74 Y HN 0.383 nan 8.280 nan 0.000 0.455 75 L N 3.515 124.825 121.223 0.144 0.000 2.333 75 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 75 L C -0.626 176.302 176.870 0.097 0.000 1.004 75 L CA -1.243 53.649 54.840 0.088 0.000 0.820 75 L CB 1.692 43.772 42.059 0.035 0.000 1.247 75 L HN 0.392 nan 8.230 nan 0.000 0.416 76 K N 3.794 124.244 120.400 0.083 0.000 2.310 76 K HA 0.137 4.457 4.320 -0.000 0.000 0.290 76 K C 0.073 176.704 176.600 0.052 0.000 1.077 76 K CA -0.178 56.154 56.287 0.074 0.000 0.922 76 K CB 0.374 32.919 32.500 0.074 0.000 1.057 76 K HN 0.259 nan 8.250 nan 0.000 0.479 77 R N 4.301 124.830 120.500 0.048 0.000 4.113 77 R HA 0.007 4.347 4.340 -0.000 0.000 0.179 77 R C -0.108 176.212 176.300 0.034 0.000 1.781 77 R CA 0.006 56.126 56.100 0.034 0.000 1.402 77 R CB -0.183 30.133 30.300 0.027 0.000 1.375 77 R HN 0.628 nan 8.270 nan 0.000 0.786 78 E N 0.973 121.198 120.200 0.042 0.000 2.418 78 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 78 E C 1.042 177.674 176.600 0.053 0.000 1.026 78 E CA 0.628 57.064 56.400 0.059 0.000 0.862 78 E CB 0.198 29.949 29.700 0.086 0.000 0.799 78 E HN 0.527 nan 8.360 nan 0.000 0.518 79 D N 0.158 120.578 120.400 0.034 0.000 2.312 79 D HA -0.143 4.497 4.640 -0.000 0.000 0.211 79 D C 1.678 177.982 176.300 0.006 0.000 0.964 79 D CA 0.385 54.397 54.000 0.020 0.000 0.877 79 D CB -0.216 40.587 40.800 0.005 0.000 0.924 79 D HN 0.249 nan 8.370 nan 0.000 0.515 80 L N -0.253 120.976 121.223 0.009 0.000 2.567 80 L HA 0.164 4.504 4.340 -0.000 0.000 0.225 80 L C 0.934 177.807 176.870 0.006 0.000 1.119 80 L CA -0.456 54.386 54.840 0.002 0.000 0.871 80 L CB -0.050 42.011 42.059 0.003 0.000 1.036 80 L HN 0.013 nan 8.230 nan 0.000 0.459 81 L N 0.161 121.393 121.223 0.015 0.000 2.461 81 L HA 0.025 4.365 4.340 -0.000 0.000 0.272 81 L C 0.601 177.480 176.870 0.014 0.000 1.197 81 L CA 0.039 54.893 54.840 0.023 0.000 0.836 81 L CB 0.212 42.294 42.059 0.037 0.000 1.105 81 L HN 0.066 nan 8.230 nan 0.000 0.477 82 H N 3.371 122.391 119.070 -0.084 0.000 3.157 82 H HA 0.367 4.923 4.556 -0.000 0.000 0.299 82 H C 0.991 176.272 175.328 -0.078 0.000 0.961 82 H CA 0.937 56.906 56.048 -0.130 0.000 1.428 82 H CB 0.178 29.779 29.762 -0.269 0.000 1.459 82 H HN 0.756 nan 8.280 nan 0.000 0.566 83 G N 2.542 111.042 108.800 -0.501 0.000 2.278 83 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.210 83 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.210 83 G C 1.172 175.970 174.900 -0.171 0.000 1.000 83 G CA 0.439 45.310 45.100 -0.380 0.000 0.635 83 G HN 1.801 nan 8.290 nan 0.000 0.495 84 G N -0.706 108.030 108.800 -0.107 0.000 2.141 84 G HA2 0.396 4.355 3.960 -0.000 0.000 0.242 84 G HA3 0.396 4.355 3.960 -0.000 0.000 0.242 84 G C 0.549 175.443 174.900 -0.010 0.000 0.982 84 G CA 1.092 46.163 45.100 -0.047 0.000 0.662 84 G HN 2.559 nan 8.290 nan 0.000 0.527 85 A N -1.011 121.805 122.820 -0.007 0.000 2.608 85 A HA 0.707 5.027 4.320 -0.000 0.000 0.292 85 A C 0.803 178.409 177.584 0.035 0.000 1.066 85 A CA 0.560 52.625 52.037 0.047 0.000 0.676 85 A CB 0.084 19.098 19.000 0.025 0.000 1.277 85 A HN 1.218 nan 8.150 nan 0.000 0.413 86 H N 0.862 119.941 119.070 0.014 0.000 2.489 86 H HA -0.084 4.472 4.556 -0.000 0.000 0.295 86 H C 0.949 176.306 175.328 0.048 0.000 1.082 86 H CA 1.725 57.791 56.048 0.028 0.000 1.295 86 H CB -0.187 29.588 29.762 0.021 0.000 1.380 86 H HN 0.710 nan 8.280 nan 0.000 0.548 87 K N 0.384 120.402 120.400 -0.637 0.000 2.160 87 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 87 K C 2.067 178.623 176.600 -0.073 0.000 1.047 87 K CA 1.766 57.825 56.287 -0.380 0.000 0.930 87 K CB -0.164 32.175 32.500 -0.268 0.000 0.720 87 K HN 0.343 nan 8.250 nan 0.000 0.450 88 T N 1.615 116.153 114.554 -0.028 0.000 2.759 88 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 88 T C 1.522 176.296 174.700 0.122 0.000 1.042 88 T CA 1.275 63.413 62.100 0.063 0.000 1.140 88 T CB -0.247 68.668 68.868 0.078 0.000 0.864 88 T HN 0.251 nan 8.240 nan 0.000 0.455 89 N N 1.956 120.728 118.700 0.121 0.000 2.011 89 N HA -0.187 4.553 4.740 -0.000 0.000 0.199 89 N C 2.092 177.781 175.510 0.300 0.000 1.047 89 N CA 2.034 55.191 53.050 0.178 0.000 0.863 89 N CB -0.678 37.910 38.487 0.169 0.000 1.056 89 N HN 0.673 nan 8.380 nan 0.000 0.427 90 Q N 0.578 120.550 119.800 0.286 0.000 2.230 90 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 90 Q C 1.841 177.994 176.000 0.254 0.000 0.963 90 Q CA 0.985 57.004 55.803 0.360 0.000 0.866 90 Q CB -0.553 28.377 28.738 0.321 0.000 0.931 90 Q HN 0.063 nan 8.270 nan 0.000 0.452 91 V N 0.616 120.641 119.914 0.184 0.000 2.490 91 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 91 V C 2.093 178.242 176.094 0.093 0.000 1.061 91 V CA 1.477 63.863 62.300 0.142 0.000 1.064 91 V CB -0.296 31.588 31.823 0.102 0.000 0.670 91 V HN 0.456 nan 8.190 nan 0.000 0.461 92 L N -0.453 120.838 121.223 0.114 0.000 2.072 92 L HA -0.005 4.334 4.340 -0.000 0.000 0.205 92 L C 2.582 179.374 176.870 -0.130 0.000 1.079 92 L CA 1.575 56.457 54.840 0.070 0.000 0.752 92 L CB -1.035 41.145 42.059 0.203 0.000 0.906 92 L HN 0.444 nan 8.230 nan 0.000 0.436 93 G N -1.108 107.470 108.800 -0.369 0.000 2.402 93 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 93 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 93 G C 1.502 176.107 174.900 -0.491 0.000 1.162 93 G CA 0.190 44.481 45.100 -1.348 0.000 0.777 93 G HN 0.329 nan 8.290 nan 0.000 0.539 94 Q N 0.026 119.816 119.800 -0.016 0.000 2.124 94 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 94 Q C 3.005 179.018 176.000 0.022 0.000 0.977 94 Q CA 1.097 57.003 55.803 0.172 0.000 0.850 94 Q CB -0.204 28.721 28.738 0.312 0.000 0.901 94 Q HN 0.489 nan 8.270 nan 0.000 0.429 95 A N 0.744 123.565 122.820 0.003 0.000 1.930 95 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 95 A C 2.006 179.561 177.584 -0.048 0.000 1.175 95 A CA 0.911 52.941 52.037 -0.010 0.000 0.627 95 A CB -0.512 18.475 19.000 -0.021 0.000 0.815 95 A HN 0.278 nan 8.150 nan 0.000 0.443 96 L N -1.227 119.938 121.223 -0.097 0.000 2.156 96 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 96 L C 2.471 179.422 176.870 0.135 0.000 1.095 96 L CA 0.513 55.306 54.840 -0.078 0.000 0.770 96 L CB -0.423 41.413 42.059 -0.373 0.000 0.914 96 L HN 0.340 nan 8.230 nan 0.000 0.439 97 L N 0.155 121.464 121.223 0.142 0.000 2.027 97 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 97 L C 2.735 179.572 176.870 -0.056 0.000 1.074 97 L CA 1.996 56.890 54.840 0.090 0.000 0.745 97 L CB -0.859 41.230 42.059 0.050 0.000 0.898 97 L HN 0.148 nan 8.230 nan 0.000 0.433 98 A N -0.732 121.987 122.820 -0.170 0.000 1.883 98 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 98 A C 2.316 179.897 177.584 -0.004 0.000 1.186 98 A CA 2.116 54.077 52.037 -0.127 0.000 0.624 98 A CB -0.508 18.460 19.000 -0.054 0.000 0.822 98 A HN 0.466 nan 8.150 nan 0.000 0.444 99 K N -0.892 119.513 120.400 0.007 0.000 2.097 99 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 99 K C 2.336 178.958 176.600 0.037 0.000 1.049 99 K CA 1.428 57.728 56.287 0.021 0.000 0.933 99 K CB -0.201 32.302 32.500 0.006 0.000 0.717 99 K HN 0.534 nan 8.250 nan 0.000 0.442 100 R N 1.157 121.692 120.500 0.059 0.000 2.127 100 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 100 R C 1.807 178.128 176.300 0.035 0.000 1.134 100 R CA 1.420 57.558 56.100 0.064 0.000 0.975 100 R CB -0.055 30.296 30.300 0.084 0.000 0.865 100 R HN 0.153 nan 8.270 nan 0.000 0.447 101 M N -0.381 119.237 119.600 0.030 0.000 2.618 101 M HA 0.149 4.629 4.480 -0.000 0.000 0.240 101 M C 0.840 177.169 176.300 0.050 0.000 1.123 101 M CA 0.853 56.177 55.300 0.041 0.000 1.060 101 M CB 0.820 33.454 32.600 0.057 0.000 1.535 101 M HN 0.536 nan 8.290 nan 0.000 0.507 102 G N 1.765 110.591 108.800 0.043 0.000 2.143 102 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 102 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 102 G C -0.141 174.790 174.900 0.052 0.000 0.991 102 G CA -0.004 45.121 45.100 0.041 0.000 0.689 102 G HN 0.448 nan 8.290 nan 0.000 0.522 103 K N 0.309 120.749 120.400 0.068 0.000 2.143 103 K HA 0.518 4.838 4.320 -0.000 0.000 0.272 103 K C 1.225 177.870 176.600 0.074 0.000 1.001 103 K CA 0.161 56.504 56.287 0.093 0.000 0.915 103 K CB 1.306 33.896 32.500 0.150 0.000 1.047 103 K HN 0.322 nan 8.250 nan 0.000 0.458 104 S N 0.886 116.629 115.700 0.072 0.000 2.559 104 S HA 0.106 4.575 4.470 -0.000 0.000 0.226 104 S C 0.068 174.704 174.600 0.060 0.000 1.000 104 S CA -0.424 57.808 58.200 0.053 0.000 0.948 104 S CB 0.200 63.422 63.200 0.038 0.000 0.870 104 S HN 0.588 nan 8.310 nan 0.000 0.497 105 E N 0.755 121.009 120.200 0.090 0.000 2.277 105 E HA 0.610 4.960 4.350 -0.000 0.000 0.266 105 E C -1.287 175.387 176.600 0.123 0.000 0.901 105 E CA -0.931 55.524 56.400 0.091 0.000 0.782 105 E CB 1.642 31.397 29.700 0.091 0.000 1.228 105 E HN 0.099 nan 8.360 nan 0.000 0.424 106 I N 2.390 123.016 120.570 0.093 0.000 2.647 106 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 106 I C -0.514 175.643 176.117 0.068 0.000 1.078 106 I CA -0.591 60.763 61.300 0.091 0.000 1.048 106 I CB 1.570 39.608 38.000 0.063 0.000 1.239 106 I HN 0.501 nan 8.210 nan 0.000 0.421 107 I N 4.154 124.766 120.570 0.070 0.000 2.509 107 I HA 0.791 4.961 4.170 -0.000 0.000 0.293 107 I C -0.075 176.150 176.117 0.180 0.000 1.020 107 I CA -0.501 60.879 61.300 0.134 0.000 1.088 107 I CB 2.175 40.269 38.000 0.157 0.000 1.267 107 I HN 0.693 nan 8.210 nan 0.000 0.430 108 A N 4.906 127.845 122.820 0.199 0.000 2.593 108 A HA 0.863 5.183 4.320 -0.000 0.000 0.290 108 A C -1.433 176.322 177.584 0.286 0.000 1.126 108 A CA -0.503 51.651 52.037 0.197 0.000 0.695 108 A CB 2.147 21.123 19.000 -0.040 0.000 1.290 108 A HN 0.668 nan 8.150 nan 0.000 0.414 109 E N -0.004 120.372 120.200 0.293 0.000 2.369 109 E HA 0.794 5.144 4.350 -0.000 0.000 0.270 109 E C -1.280 175.444 176.600 0.208 0.000 0.909 109 E CA -0.463 56.088 56.400 0.251 0.000 0.775 109 E CB 1.810 31.647 29.700 0.229 0.000 1.270 109 E HN 0.822 nan 8.360 nan 0.000 0.445 110 T N -0.729 113.907 114.554 0.137 0.000 2.889 110 T HA 0.675 5.025 4.350 -0.000 0.000 0.315 110 T C 0.253 174.994 174.700 0.067 0.000 1.291 110 T CA -0.410 61.747 62.100 0.095 0.000 1.028 110 T CB 1.568 70.478 68.868 0.069 0.000 1.235 110 T HN 0.565 nan 8.240 nan 0.000 0.491 111 G N 0.346 109.173 108.800 0.045 0.000 2.531 111 G HA2 0.578 4.538 3.960 -0.000 0.000 0.210 111 G HA3 0.578 4.538 3.960 -0.000 0.000 0.210 111 G C 0.356 175.277 174.900 0.035 0.000 1.547 111 G CA 0.059 45.184 45.100 0.041 0.000 0.740 111 G HN 1.109 nan 8.290 nan 0.000 0.611 112 A N 0.548 123.384 122.820 0.026 0.000 2.366 112 A HA 0.545 4.864 4.320 -0.000 0.000 0.272 112 A C 1.529 179.130 177.584 0.029 0.000 1.135 112 A CA 0.426 52.478 52.037 0.026 0.000 0.804 112 A CB 0.863 19.874 19.000 0.020 0.000 1.064 112 A HN 0.899 nan 8.150 nan 0.000 0.499 113 G N 0.452 109.269 108.800 0.029 0.000 2.615 113 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.213 113 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.213 113 G C 1.170 176.073 174.900 0.005 0.000 1.135 113 G CA 0.615 45.727 45.100 0.020 0.000 0.772 113 G HN 0.698 nan 8.290 nan 0.000 0.542 114 Q N 0.328 120.134 119.800 0.010 0.000 2.096 114 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 114 Q C 2.149 178.146 176.000 -0.005 0.000 0.982 114 Q CA 1.766 57.565 55.803 -0.007 0.000 0.850 114 Q CB -0.378 28.355 28.738 -0.007 0.000 0.901 114 Q HN 0.725 nan 8.270 nan 0.000 0.422 115 H N -0.899 118.124 119.070 -0.079 0.000 2.357 115 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 115 H C 1.779 177.067 175.328 -0.067 0.000 1.082 115 H CA 1.981 57.974 56.048 -0.093 0.000 1.342 115 H CB -0.427 29.268 29.762 -0.112 0.000 1.389 115 H HN 0.292 nan 8.280 nan 0.000 0.511 116 G N -0.164 108.536 108.800 -0.167 0.000 2.422 116 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 116 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 116 G C 1.828 176.627 174.900 -0.169 0.000 1.146 116 G CA 1.042 46.022 45.100 -0.199 0.000 0.769 116 G HN 0.381 nan 8.290 nan 0.000 0.547 117 V N 1.418 121.264 119.914 -0.113 0.000 2.358 117 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 117 V C 3.304 179.337 176.094 -0.102 0.000 1.047 117 V CA 1.977 64.221 62.300 -0.092 0.000 1.035 117 V CB -0.716 31.066 31.823 -0.069 0.000 0.658 117 V HN 0.462 nan 8.190 nan 0.000 0.452 118 A N -0.581 122.168 122.820 -0.118 0.000 1.933 118 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 118 A C 2.473 179.994 177.584 -0.106 0.000 1.175 118 A CA 2.149 54.134 52.037 -0.087 0.000 0.628 118 A CB -0.583 18.380 19.000 -0.061 0.000 0.814 118 A HN 0.505 nan 8.150 nan 0.000 0.444 119 S N -0.195 115.363 115.700 -0.236 0.000 2.368 119 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 119 S C 2.294 176.824 174.600 -0.118 0.000 1.029 119 S CA 1.054 59.118 58.200 -0.226 0.000 0.988 119 S CB -0.383 62.582 63.200 -0.392 0.000 0.838 119 S HN 0.778 nan 8.310 nan 0.000 0.462 120 A N 1.906 124.660 122.820 -0.111 0.000 1.898 120 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 120 A C 2.185 179.750 177.584 -0.032 0.000 1.181 120 A CA 1.550 53.545 52.037 -0.070 0.000 0.620 120 A CB -0.720 18.234 19.000 -0.076 0.000 0.819 120 A HN 0.524 nan 8.150 nan 0.000 0.442 121 L N -1.637 119.582 121.223 -0.007 0.000 2.027 121 L HA 0.146 4.486 4.340 -0.000 0.000 0.206 121 L C 2.426 179.340 176.870 0.072 0.000 1.074 121 L CA 2.194 57.077 54.840 0.073 0.000 0.745 121 L CB -1.340 40.803 42.059 0.140 0.000 0.898 121 L HN 0.169 nan 8.230 nan 0.000 0.433 122 A N 0.068 122.913 122.820 0.042 0.000 1.877 122 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 122 A C 2.422 179.980 177.584 -0.044 0.000 1.186 122 A CA 2.119 54.153 52.037 -0.005 0.000 0.620 122 A CB -1.129 17.875 19.000 0.008 0.000 0.822 122 A HN 0.581 nan 8.150 nan 0.000 0.443 123 S N -0.038 115.644 115.700 -0.030 0.000 2.368 123 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 123 S C 2.306 176.885 174.600 -0.036 0.000 1.030 123 S CA 1.208 59.391 58.200 -0.029 0.000 0.999 123 S CB -0.505 62.681 63.200 -0.024 0.000 0.844 123 S HN 0.808 nan 8.310 nan 0.000 0.459 124 A N 1.305 124.107 122.820 -0.030 0.000 1.902 124 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 124 A C 2.138 179.693 177.584 -0.048 0.000 1.181 124 A CA 1.396 53.417 52.037 -0.027 0.000 0.623 124 A CB -0.695 18.300 19.000 -0.007 0.000 0.818 124 A HN 0.415 nan 8.150 nan 0.000 0.443 125 L N -0.459 120.716 121.223 -0.081 0.000 2.027 125 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 125 L C 1.786 178.563 176.870 -0.156 0.000 1.074 125 L CA 1.719 56.455 54.840 -0.173 0.000 0.745 125 L CB -0.278 41.546 42.059 -0.392 0.000 0.898 125 L HN 0.370 nan 8.230 nan 0.000 0.433 126 L N -0.184 120.963 121.223 -0.127 0.000 2.629 126 L HA 0.300 4.640 4.340 -0.000 0.000 0.230 126 L C 1.074 177.908 176.870 -0.060 0.000 1.151 126 L CA 0.288 55.068 54.840 -0.099 0.000 0.924 126 L CB -0.911 41.090 42.059 -0.095 0.000 1.137 126 L HN 0.496 nan 8.230 nan 0.000 0.457 127 G N 1.434 110.203 108.800 -0.051 0.000 2.338 127 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.296 127 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.296 127 G C -0.218 174.672 174.900 -0.017 0.000 1.040 127 G CA 0.078 45.159 45.100 -0.031 0.000 1.004 127 G HN 0.283 nan 8.290 nan 0.000 0.509 128 L N -0.893 120.321 121.223 -0.014 0.000 2.334 128 L HA 0.513 4.852 4.340 -0.000 0.000 0.276 128 L C 0.635 177.507 176.870 0.003 0.000 1.014 128 L CA -1.045 53.797 54.840 0.003 0.000 0.815 128 L CB 1.748 43.814 42.059 0.011 0.000 1.268 128 L HN 0.034 nan 8.230 nan 0.000 0.428 129 K N 1.893 122.301 120.400 0.014 0.000 2.310 129 K HA 0.257 4.577 4.320 -0.000 0.000 0.290 129 K C -0.815 175.792 176.600 0.012 0.000 1.077 129 K CA -0.245 56.047 56.287 0.010 0.000 0.922 129 K CB 0.888 33.399 32.500 0.017 0.000 1.057 129 K HN 0.460 nan 8.250 nan 0.000 0.479 130 C N 4.845 124.140 119.300 -0.007 0.000 2.329 130 C HA 0.516 4.976 4.460 -0.000 0.000 0.329 130 C C -0.551 174.413 174.990 -0.043 0.000 1.275 130 C CA -0.762 58.245 59.018 -0.018 0.000 1.726 130 C CB -0.164 27.556 27.740 -0.034 0.000 2.291 130 C HN 0.947 nan 8.230 nan 0.000 0.514 131 R N 6.299 126.768 120.500 -0.051 0.000 2.476 131 R HA 0.751 5.091 4.340 -0.000 0.000 0.305 131 R C -1.268 174.927 176.300 -0.175 0.000 0.965 131 R CA -0.697 55.328 56.100 -0.126 0.000 0.867 131 R CB 0.810 31.035 30.300 -0.126 0.000 1.176 131 R HN 0.499 nan 8.270 nan 0.000 0.447 132 I N 3.063 123.494 120.570 -0.231 0.000 2.498 132 I HA 0.332 4.502 4.170 -0.000 0.000 0.301 132 I C -0.575 175.343 176.117 -0.333 0.000 0.984 132 I CA -1.254 59.935 61.300 -0.184 0.000 1.204 132 I CB 1.196 39.129 38.000 -0.111 0.000 1.362 132 I HN 0.637 nan 8.210 nan 0.000 0.471 133 Y N 5.038 125.351 120.300 0.022 0.000 2.345 133 Y HA 0.506 5.056 4.550 -0.000 0.000 0.331 133 Y C 0.169 176.082 175.900 0.023 0.000 0.959 133 Y CA -0.578 57.535 58.100 0.022 0.000 1.204 133 Y CB 1.887 40.363 38.460 0.027 0.000 1.135 133 Y HN 0.503 nan 8.280 nan 0.000 0.477 134 M N 2.279 121.948 119.600 0.114 0.000 2.528 134 M HA 0.717 5.197 4.480 -0.000 0.000 0.321 134 M C 0.111 176.441 176.300 0.049 0.000 1.153 134 M CA -0.424 54.917 55.300 0.070 0.000 0.951 134 M CB 1.573 34.188 32.600 0.026 0.000 1.705 134 M HN 0.700 nan 8.290 nan 0.000 0.451 135 G N 2.470 111.296 108.800 0.043 0.000 2.343 135 G HA2 0.424 4.384 3.960 -0.000 0.000 0.254 135 G HA3 0.424 4.384 3.960 -0.000 0.000 0.254 135 G C 0.745 175.622 174.900 -0.038 0.000 1.277 135 G CA 0.035 45.143 45.100 0.014 0.000 0.909 135 G HN 1.171 nan 8.290 nan 0.000 0.502 136 A N 3.074 125.813 122.820 -0.135 0.000 1.940 136 A HA -0.200 4.119 4.320 -0.000 0.000 0.221 136 A C 2.349 179.905 177.584 -0.047 0.000 1.190 136 A CA 2.132 54.049 52.037 -0.200 0.000 0.647 136 A CB -0.309 18.444 19.000 -0.411 0.000 0.821 136 A HN 0.704 nan 8.150 nan 0.000 0.457 137 K N -0.789 119.607 120.400 -0.006 0.000 2.025 137 K HA -0.123 4.196 4.320 -0.000 0.000 0.207 137 K C 1.526 178.143 176.600 0.028 0.000 1.049 137 K CA 1.322 57.625 56.287 0.026 0.000 0.933 137 K CB -0.299 32.225 32.500 0.039 0.000 0.714 137 K HN 0.441 nan 8.250 nan 0.000 0.438 138 D N 0.772 121.188 120.400 0.026 0.000 2.263 138 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 138 D C 1.905 178.223 176.300 0.030 0.000 0.971 138 D CA 0.765 54.784 54.000 0.032 0.000 0.867 138 D CB -0.009 40.813 40.800 0.036 0.000 0.929 138 D HN -0.039 nan 8.370 nan 0.000 0.492 139 V N 1.411 121.336 119.914 0.018 0.000 2.261 139 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 139 V C 2.322 178.435 176.094 0.032 0.000 1.047 139 V CA 1.665 63.978 62.300 0.022 0.000 1.015 139 V CB -0.401 31.428 31.823 0.009 0.000 0.642 139 V HN 0.187 nan 8.190 nan 0.000 0.446 140 E N -0.363 119.856 120.200 0.032 0.000 2.152 140 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 140 E C 2.457 179.077 176.600 0.034 0.000 0.983 140 E CA 0.600 57.019 56.400 0.032 0.000 0.818 140 E CB -0.072 29.647 29.700 0.031 0.000 0.758 140 E HN 0.464 nan 8.360 nan 0.000 0.467 141 R N 0.574 121.097 120.500 0.039 0.000 2.073 141 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 141 R C 1.003 177.337 176.300 0.056 0.000 1.120 141 R CA 0.934 57.061 56.100 0.046 0.000 0.967 141 R CB -0.398 29.931 30.300 0.048 0.000 0.862 141 R HN 0.087 nan 8.270 nan 0.000 0.436 142 Q N 0.378 120.211 119.800 0.054 0.000 2.465 142 Q HA 0.212 4.552 4.340 -0.000 0.000 0.361 142 Q C 0.978 177.019 176.000 0.068 0.000 0.957 142 Q CA -0.054 55.787 55.803 0.062 0.000 1.065 142 Q CB 1.011 29.780 28.738 0.052 0.000 1.274 142 Q HN 0.074 nan 8.270 nan 0.000 0.421 143 S N 1.108 116.848 115.700 0.067 0.000 2.374 143 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 143 S C -0.808 173.858 174.600 0.110 0.000 1.037 143 S CA 1.427 59.670 58.200 0.071 0.000 1.024 143 S CB -0.266 62.959 63.200 0.042 0.000 0.861 143 S HN 0.347 nan 8.310 nan 0.000 0.456 144 P HA -0.035 nan 4.420 nan 0.000 0.215 144 P C 0.804 178.192 177.300 0.148 0.000 1.153 144 P CA 1.370 64.565 63.100 0.157 0.000 0.853 144 P CB -0.212 31.577 31.700 0.149 0.000 0.788 145 N N -1.185 117.574 118.700 0.097 0.000 2.244 145 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 145 N C 1.491 177.034 175.510 0.056 0.000 1.016 145 N CA 0.571 53.656 53.050 0.059 0.000 0.866 145 N CB -0.380 38.130 38.487 0.039 0.000 0.980 145 N HN -0.086 nan 8.380 nan 0.000 0.430 146 V N 0.695 120.659 119.914 0.084 0.000 2.237 146 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 146 V C 1.842 178.009 176.094 0.122 0.000 1.046 146 V CA 1.493 63.842 62.300 0.082 0.000 1.007 146 V CB -0.713 31.162 31.823 0.087 0.000 0.638 146 V HN 0.281 nan 8.190 nan 0.000 0.445 147 F N 1.297 121.251 119.950 0.005 0.000 2.161 147 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 147 F C 2.549 178.350 175.800 0.003 0.000 1.089 147 F CA 1.687 59.690 58.000 0.006 0.000 1.282 147 F CB -0.442 38.566 39.000 0.013 0.000 1.010 147 F HN -0.016 nan 8.300 nan 0.000 0.485 148 R N -0.474 119.989 120.500 -0.061 0.000 2.081 148 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 148 R C 2.356 178.562 176.300 -0.157 0.000 1.131 148 R CA 2.034 58.038 56.100 -0.161 0.000 0.960 148 R CB -0.459 29.808 30.300 -0.054 0.000 0.856 148 R HN 0.349 nan 8.270 nan 0.000 0.436 149 M N -0.383 119.164 119.600 -0.089 0.000 2.108 149 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 149 M C 2.478 178.719 176.300 -0.099 0.000 1.066 149 M CA 1.621 56.872 55.300 -0.082 0.000 1.107 149 M CB -0.305 32.261 32.600 -0.056 0.000 1.356 149 M HN 0.097 nan 8.290 nan 0.000 0.406 150 R N 0.836 121.274 120.500 -0.104 0.000 2.081 150 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 150 R C 2.010 178.207 176.300 -0.172 0.000 1.131 150 R CA 1.298 57.339 56.100 -0.099 0.000 0.960 150 R CB -0.332 29.953 30.300 -0.026 0.000 0.856 150 R HN 0.377 nan 8.270 nan 0.000 0.436 151 L N 0.149 121.174 121.223 -0.331 0.000 2.191 151 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 151 L C 1.987 178.753 176.870 -0.173 0.000 1.103 151 L CA 1.112 55.751 54.840 -0.334 0.000 0.769 151 L CB -0.070 41.688 42.059 -0.502 0.000 0.908 151 L HN 0.292 nan 8.230 nan 0.000 0.438 152 M N -1.061 118.457 119.600 -0.137 0.000 2.505 152 M HA 0.176 4.656 4.480 -0.000 0.000 0.230 152 M C 1.319 177.583 176.300 -0.061 0.000 1.153 152 M CA 0.528 55.781 55.300 -0.078 0.000 0.997 152 M CB 0.389 32.955 32.600 -0.058 0.000 1.606 152 M HN 0.345 nan 8.290 nan 0.000 0.481 153 G N 0.889 109.649 108.800 -0.067 0.000 2.184 153 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 153 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 153 G C 0.245 175.118 174.900 -0.045 0.000 0.975 153 G CA 0.231 45.302 45.100 -0.048 0.000 0.642 153 G HN 0.686 nan 8.290 nan 0.000 0.536 154 A N -0.004 122.783 122.820 -0.055 0.000 2.371 154 A HA 0.600 4.920 4.320 -0.000 0.000 0.257 154 A C 0.503 178.051 177.584 -0.061 0.000 1.089 154 A CA 0.433 52.435 52.037 -0.058 0.000 0.794 154 A CB 0.442 19.400 19.000 -0.070 0.000 1.029 154 A HN 0.573 nan 8.150 nan 0.000 0.488 155 E N 2.271 122.430 120.200 -0.068 0.000 2.052 155 E HA 0.385 4.735 4.350 -0.000 0.000 0.283 155 E C -1.045 175.485 176.600 -0.117 0.000 1.071 155 E CA -0.357 55.997 56.400 -0.076 0.000 0.851 155 E CB 0.507 30.163 29.700 -0.073 0.000 1.066 155 E HN 0.402 nan 8.360 nan 0.000 0.396 156 V N 6.785 126.645 119.914 -0.090 0.000 2.530 156 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 156 V C 0.297 176.319 176.094 -0.120 0.000 1.048 156 V CA -0.151 62.087 62.300 -0.103 0.000 0.997 156 V CB 0.890 32.685 31.823 -0.046 0.000 0.987 156 V HN 0.583 nan 8.190 nan 0.000 0.477 157 I N 7.294 127.748 120.570 -0.194 0.000 2.468 157 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 157 I C -2.486 173.609 176.117 -0.038 0.000 1.038 157 I CA -1.879 59.325 61.300 -0.160 0.000 1.083 157 I CB 2.394 40.166 38.000 -0.379 0.000 1.223 157 I HN 0.431 nan 8.210 nan 0.000 0.443 158 P HA 0.177 nan 4.420 nan 0.000 0.278 158 P C -0.651 176.607 177.300 -0.070 0.000 1.238 158 P CA -0.231 62.834 63.100 -0.059 0.000 0.794 158 P CB 1.932 33.556 31.700 -0.126 0.000 0.955 159 V N 4.176 124.032 119.914 -0.098 0.000 2.384 159 V HA 0.170 4.289 4.120 -0.000 0.000 0.287 159 V C 0.768 176.760 176.094 -0.170 0.000 1.020 159 V CA -0.207 62.071 62.300 -0.035 0.000 0.850 159 V CB 0.478 32.337 31.823 0.060 0.000 0.987 159 V HN 0.574 nan 8.190 nan 0.000 0.436 160 H N 0.753 119.866 119.070 0.070 0.000 2.529 160 H HA 0.271 4.826 4.556 -0.000 0.000 0.277 160 H C 0.902 176.255 175.328 0.043 0.000 1.004 160 H CA -0.041 56.038 56.048 0.053 0.000 1.167 160 H CB 0.451 30.240 29.762 0.045 0.000 1.445 160 H HN 0.568 nan 8.280 nan 0.000 0.554 161 S N 0.088 115.859 115.700 0.118 0.000 2.601 161 S HA 0.424 4.894 4.470 -0.000 0.000 0.271 161 S C 1.338 175.973 174.600 0.057 0.000 1.305 161 S CA -0.081 58.166 58.200 0.078 0.000 1.022 161 S CB 1.247 64.480 63.200 0.056 0.000 0.940 161 S HN 0.742 nan 8.310 nan 0.000 0.525 162 G N 2.323 111.147 108.800 0.040 0.000 2.629 162 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.313 162 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.313 162 G C 0.849 175.771 174.900 0.037 0.000 1.217 162 G CA 0.564 45.680 45.100 0.027 0.000 0.994 162 G HN 1.386 nan 8.290 nan 0.000 0.549 163 S N 0.578 116.302 115.700 0.040 0.000 2.577 163 S HA 0.546 5.015 4.470 -0.000 0.000 0.219 163 S C 1.471 176.103 174.600 0.053 0.000 0.962 163 S CA 1.273 59.500 58.200 0.045 0.000 0.921 163 S CB 0.310 63.536 63.200 0.044 0.000 0.789 163 S HN 2.591 nan 8.310 nan 0.000 0.497 164 A N 0.815 123.667 122.820 0.052 0.000 2.687 164 A HA -0.116 4.204 4.320 -0.000 0.000 0.299 164 A C 0.743 178.352 177.584 0.041 0.000 1.497 164 A CA 0.977 53.035 52.037 0.035 0.000 0.751 164 A CB -2.559 16.455 19.000 0.024 0.000 1.048 164 A HN 1.128 nan 8.150 nan 0.000 0.464 165 T N -4.348 110.247 114.554 0.067 0.000 2.676 165 T HA 0.654 5.004 4.350 -0.000 0.000 0.269 165 T C 1.070 175.837 174.700 0.111 0.000 0.952 165 T CA -0.131 62.017 62.100 0.081 0.000 1.040 165 T CB 0.311 69.231 68.868 0.086 0.000 1.352 165 T HN 1.203 nan 8.240 nan 0.000 0.554 166 L N 1.541 122.838 121.223 0.123 0.000 1.997 166 L HA -0.107 4.233 4.340 -0.000 0.000 0.216 166 L C 2.677 179.687 176.870 0.233 0.000 1.074 166 L CA 2.615 57.544 54.840 0.148 0.000 0.763 166 L CB -1.145 40.993 42.059 0.131 0.000 0.890 166 L HN 0.910 nan 8.230 nan 0.000 0.434 167 K N -1.480 119.115 120.400 0.324 0.000 2.103 167 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 167 K C 1.537 178.360 176.600 0.370 0.000 1.048 167 K CA 1.870 58.484 56.287 0.545 0.000 0.930 167 K CB -0.738 32.122 32.500 0.601 0.000 0.716 167 K HN 0.448 nan 8.250 nan 0.000 0.444 168 D N 1.132 121.662 120.400 0.216 0.000 2.234 168 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 168 D C 2.029 178.391 176.300 0.102 0.000 0.962 168 D CA 1.157 55.238 54.000 0.135 0.000 0.855 168 D CB 0.070 40.922 40.800 0.088 0.000 0.951 168 D HN 0.438 nan 8.370 nan 0.000 0.500 169 A N 0.990 123.883 122.820 0.122 0.000 1.873 169 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 169 A C 2.507 180.135 177.584 0.074 0.000 1.186 169 A CA 0.979 53.080 52.037 0.107 0.000 0.616 169 A CB -0.902 18.183 19.000 0.141 0.000 0.823 169 A HN 0.318 nan 8.150 nan 0.000 0.442 170 C N -0.577 118.810 119.300 0.145 0.000 2.411 170 C HA -0.095 4.365 4.460 -0.000 0.000 0.279 170 C C 2.600 177.618 174.990 0.046 0.000 1.288 170 C CA 1.221 60.328 59.018 0.148 0.000 1.764 170 C CB -1.867 26.048 27.740 0.292 0.000 1.974 170 C HN 0.823 nan 8.230 nan 0.000 0.498 171 N N 0.853 119.597 118.700 0.073 0.000 2.080 171 N HA -0.135 4.605 4.740 -0.000 0.000 0.189 171 N C 1.864 177.308 175.510 -0.111 0.000 1.036 171 N CA 1.212 54.277 53.050 0.026 0.000 0.846 171 N CB -0.145 38.392 38.487 0.083 0.000 1.015 171 N HN 0.334 nan 8.380 nan 0.000 0.423 172 E N 0.216 120.299 120.200 -0.194 0.000 2.077 172 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 172 E C 1.891 178.076 176.600 -0.692 0.000 0.989 172 E CA 1.017 57.161 56.400 -0.426 0.000 0.800 172 E CB -0.490 28.892 29.700 -0.530 0.000 0.746 172 E HN 0.505 nan 8.360 nan 0.000 0.452 173 A N 1.077 123.500 122.820 -0.662 0.000 1.908 173 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 173 A C 2.410 179.665 177.584 -0.548 0.000 1.181 173 A CA 1.144 52.821 52.037 -0.600 0.000 0.627 173 A CB -0.720 18.031 19.000 -0.414 0.000 0.818 173 A HN 0.207 nan 8.150 nan 0.000 0.445 174 L N -1.062 119.881 121.223 -0.468 0.000 2.017 174 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 174 L C 2.911 179.743 176.870 -0.062 0.000 1.073 174 L CA 1.550 56.255 54.840 -0.224 0.000 0.745 174 L CB -0.524 41.472 42.059 -0.104 0.000 0.894 174 L HN 0.394 nan 8.230 nan 0.000 0.432 175 R N -0.254 120.180 120.500 -0.109 0.000 2.096 175 R HA -0.229 4.111 4.340 -0.000 0.000 0.240 175 R C 2.039 178.334 176.300 -0.008 0.000 1.139 175 R CA 1.873 57.940 56.100 -0.055 0.000 0.952 175 R CB -0.615 29.632 30.300 -0.088 0.000 0.854 175 R HN 0.408 nan 8.270 nan 0.000 0.436 176 D N 0.071 120.445 120.400 -0.042 0.000 2.087 176 D HA -0.211 4.429 4.640 -0.000 0.000 0.192 176 D C 1.673 178.087 176.300 0.189 0.000 0.993 176 D CA 1.039 55.080 54.000 0.070 0.000 0.828 176 D CB -0.249 40.610 40.800 0.097 0.000 0.968 176 D HN 0.192 nan 8.370 nan 0.000 0.448 177 W N 1.787 123.063 121.300 -0.040 0.000 2.325 177 W HA -0.168 4.492 4.660 0.000 0.000 0.299 177 W C 2.672 179.296 176.519 0.176 0.000 1.215 177 W CA 1.732 59.107 57.345 0.050 0.000 1.244 177 W CB -0.791 28.644 29.460 -0.042 0.000 1.140 177 W HN -0.065 nan 8.180 nan 0.000 0.523 178 S N -0.679 115.126 115.700 0.175 0.000 2.402 178 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 178 S C 1.899 176.648 174.600 0.248 0.000 1.030 178 S CA 1.564 59.815 58.200 0.085 0.000 1.003 178 S CB -0.755 62.468 63.200 0.040 0.000 0.813 178 S HN 0.467 nan 8.310 nan 0.000 0.477 179 G N 0.050 108.957 108.800 0.178 0.000 2.784 179 G HA2 0.063 4.023 3.960 -0.000 0.000 0.208 179 G HA3 0.063 4.023 3.960 -0.000 0.000 0.208 179 G C 1.221 176.089 174.900 -0.053 0.000 1.120 179 G CA 0.524 45.676 45.100 0.087 0.000 0.774 179 G HN 0.598 nan 8.290 nan 0.000 0.528 180 S N 0.403 116.129 115.700 0.044 0.000 2.540 180 S HA 0.055 4.524 4.470 -0.000 0.000 0.218 180 S C 1.960 176.572 174.600 0.019 0.000 0.977 180 S CA 0.297 58.505 58.200 0.013 0.000 0.918 180 S CB -0.621 62.661 63.200 0.136 0.000 0.806 180 S HN 0.562 nan 8.310 nan 0.000 0.496 181 Y N 2.530 122.842 120.300 0.020 0.000 2.219 181 Y HA -0.222 4.328 4.550 -0.000 0.000 0.283 181 Y C 1.591 177.546 175.900 0.091 0.000 1.191 181 Y CA 1.495 59.564 58.100 -0.052 0.000 1.199 181 Y CB -1.431 36.686 38.460 -0.571 0.000 0.972 181 Y HN 0.240 nan 8.280 nan 0.000 0.527 182 E N 0.517 120.494 120.200 -0.372 0.000 2.118 182 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 182 E C 2.049 178.652 176.600 0.005 0.000 0.992 182 E CA 2.359 58.653 56.400 -0.177 0.000 0.804 182 E CB -0.417 29.105 29.700 -0.297 0.000 0.741 182 E HN 0.773 nan 8.360 nan 0.000 0.458 183 T N -3.229 111.345 114.554 0.032 0.000 2.959 183 T HA 0.549 4.899 4.350 -0.000 0.000 0.254 183 T C 0.559 175.351 174.700 0.154 0.000 1.003 183 T CA -0.030 62.118 62.100 0.080 0.000 0.950 183 T CB 0.544 69.438 68.868 0.042 0.000 1.090 183 T HN 0.147 nan 8.240 nan 0.000 0.503 184 A N 1.225 124.187 122.820 0.237 0.000 2.355 184 A HA 0.727 5.047 4.320 -0.000 0.000 0.324 184 A C -1.156 176.712 177.584 0.473 0.000 1.117 184 A CA -0.749 51.469 52.037 0.301 0.000 0.785 184 A CB 0.935 20.098 19.000 0.272 0.000 1.254 184 A HN 0.572 nan 8.150 nan 0.000 0.453 185 H N 0.474 119.687 119.070 0.240 0.000 2.466 185 H HA 0.503 5.058 4.556 -0.000 0.000 0.338 185 H C -1.659 173.636 175.328 -0.056 0.000 1.091 185 H CA -0.554 55.607 56.048 0.189 0.000 1.207 185 H CB 0.870 30.721 29.762 0.149 0.000 1.466 185 H HN 0.568 nan 8.280 nan 0.000 0.493 186 Y N 5.981 125.526 120.300 -1.259 0.000 2.452 186 Y HA 0.203 4.753 4.550 -0.000 0.000 0.348 186 Y C -0.502 174.752 175.900 -1.077 0.000 0.985 186 Y CA -1.030 56.326 58.100 -1.240 0.000 1.214 186 Y CB 0.263 37.603 38.460 -1.867 0.000 1.136 186 Y HN 0.764 nan 8.280 nan 0.000 0.523 187 M N 8.468 127.622 119.600 -0.743 0.000 2.497 187 M HA 0.172 4.652 4.480 -0.000 0.000 0.336 187 M C -1.097 174.816 176.300 -0.644 0.000 1.378 187 M CA -0.580 54.433 55.300 -0.478 0.000 1.375 187 M CB -0.132 32.428 32.600 -0.067 0.000 1.337 187 M HN 0.509 nan 8.290 nan 0.000 0.461 188 L N 3.823 124.405 121.223 -1.070 0.000 2.453 188 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 188 L C 1.173 177.612 176.870 -0.718 0.000 1.182 188 L CA 0.947 55.120 54.840 -1.113 0.000 0.858 188 L CB 1.066 42.297 42.059 -1.379 0.000 1.120 188 L HN 0.811 nan 8.230 nan 0.000 0.474 189 G N 2.731 110.962 108.800 -0.948 0.000 2.985 189 G HA2 0.053 4.013 3.960 -0.000 0.000 0.209 189 G HA3 0.053 4.013 3.960 -0.000 0.000 0.209 189 G C 0.576 175.067 174.900 -0.681 0.000 1.165 189 G CA 0.550 44.844 45.100 -1.343 0.000 0.776 189 G HN 0.638 nan 8.290 nan 0.000 0.541 190 T N -1.932 112.309 114.554 -0.523 0.000 2.762 190 T HA 0.514 4.864 4.350 -0.000 0.000 0.301 190 T C -0.475 174.068 174.700 -0.262 0.000 1.299 190 T CA 0.235 62.119 62.100 -0.359 0.000 1.005 190 T CB 1.209 69.802 68.868 -0.459 0.000 1.377 190 T HN 0.198 nan 8.240 nan 0.000 0.504 191 A N 1.163 123.889 122.820 -0.155 0.000 2.916 191 A HA 0.694 5.014 4.320 -0.000 0.000 0.254 191 A C 0.623 178.159 177.584 -0.080 0.000 1.544 191 A CA 0.460 52.441 52.037 -0.093 0.000 1.224 191 A CB -1.498 17.468 19.000 -0.056 0.000 1.012 191 A HN 1.073 nan 8.150 nan 0.000 0.636 192 A N -0.914 121.828 122.820 -0.129 0.000 2.486 192 A HA 0.973 5.293 4.320 -0.000 0.000 0.277 192 A C 0.611 178.177 177.584 -0.029 0.000 1.282 192 A CA -0.137 51.871 52.037 -0.048 0.000 0.784 192 A CB 0.209 19.172 19.000 -0.063 0.000 1.350 192 A HN 2.245 nan 8.150 nan 0.000 0.454 193 G N -1.432 107.411 108.800 0.070 0.000 2.698 193 G HA2 0.037 3.997 3.960 -0.000 0.000 0.225 193 G HA3 0.037 3.997 3.960 -0.000 0.000 0.225 193 G C -3.039 171.978 174.900 0.194 0.000 1.345 193 G CA -0.248 44.915 45.100 0.105 0.000 0.871 193 G HN 0.937 nan 8.290 nan 0.000 0.540 194 P HA 0.173 nan 4.420 nan 0.000 0.274 194 P C 0.002 177.470 177.300 0.279 0.000 1.231 194 P CA -0.245 63.012 63.100 0.261 0.000 0.790 194 P CB 0.599 32.456 31.700 0.262 0.000 0.951 195 H N 4.359 123.470 119.070 0.068 0.000 2.948 195 H HA 0.011 4.566 4.556 -0.000 0.000 0.351 195 H C -1.386 173.913 175.328 -0.048 0.000 1.079 195 H CA -0.821 55.221 56.048 -0.010 0.000 1.407 195 H CB 0.727 30.439 29.762 -0.084 0.000 1.373 195 H HN 0.266 nan 8.280 nan 0.000 0.605 196 P HA -0.031 nan 4.420 nan 0.000 0.257 196 P C 0.466 177.446 177.300 -0.533 0.000 1.325 196 P CA 0.221 62.751 63.100 -0.950 0.000 0.850 196 P CB -0.169 30.932 31.700 -0.998 0.000 1.324 197 Y N 1.626 121.788 120.300 -0.230 0.000 2.128 197 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 197 Y C -0.201 175.587 175.900 -0.187 0.000 1.154 197 Y CA 2.112 60.081 58.100 -0.218 0.000 1.149 197 Y CB -2.522 35.836 38.460 -0.169 0.000 0.976 197 Y HN 0.181 nan 8.280 nan 0.000 0.505 198 P HA -0.123 nan 4.420 nan 0.000 0.218 198 P C 1.456 178.766 177.300 0.017 0.000 1.148 198 P CA 2.247 65.375 63.100 0.047 0.000 0.822 198 P CB -0.031 31.755 31.700 0.143 0.000 0.784 199 T N -1.044 113.525 114.554 0.026 0.000 2.851 199 T HA 0.005 4.355 4.350 -0.000 0.000 0.262 199 T C 1.749 176.237 174.700 -0.354 0.000 1.043 199 T CA 0.815 62.898 62.100 -0.028 0.000 1.140 199 T CB -0.701 68.178 68.868 0.020 0.000 0.872 199 T HN 0.044 nan 8.240 nan 0.000 0.446 200 I N 0.989 121.134 120.570 -0.709 0.000 2.142 200 I HA -0.149 4.020 4.170 -0.000 0.000 0.240 200 I C 2.452 178.184 176.117 -0.641 0.000 1.078 200 I CA 1.029 61.635 61.300 -1.157 0.000 1.343 200 I CB -0.456 36.885 38.000 -1.099 0.000 1.046 200 I HN 0.070 nan 8.210 nan 0.000 0.405 201 V N 0.965 120.710 119.914 -0.282 0.000 2.392 201 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 201 V C 2.614 178.712 176.094 0.006 0.000 1.059 201 V CA 1.947 64.208 62.300 -0.065 0.000 1.051 201 V CB -0.884 30.914 31.823 -0.042 0.000 0.658 201 V HN 0.436 nan 8.190 nan 0.000 0.455 202 R N 0.045 120.525 120.500 -0.034 0.000 2.066 202 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 202 R C 2.299 178.660 176.300 0.102 0.000 1.131 202 R CA 1.495 57.615 56.100 0.034 0.000 0.955 202 R CB -0.160 30.151 30.300 0.019 0.000 0.851 202 R HN 0.437 nan 8.270 nan 0.000 0.432 203 E N 0.098 120.342 120.200 0.073 0.000 2.153 203 E HA -0.157 4.192 4.350 -0.000 0.000 0.194 203 E C 1.490 178.352 176.600 0.437 0.000 0.988 203 E CA 0.893 57.419 56.400 0.211 0.000 0.811 203 E CB -0.097 29.769 29.700 0.276 0.000 0.746 203 E HN 0.340 nan 8.360 nan 0.000 0.466 204 F N 0.386 120.506 119.950 0.284 0.000 2.797 204 F HA 0.110 4.637 4.527 -0.000 0.000 0.302 204 F C 1.794 177.780 175.800 0.310 0.000 1.130 204 F CA 0.366 58.601 58.000 0.391 0.000 1.387 204 F CB 0.211 39.395 39.000 0.306 0.000 1.107 204 F HN -0.046 nan 8.300 nan 0.000 0.577 205 Q N -0.531 119.491 119.800 0.370 0.000 2.211 205 Q HA 0.095 4.435 4.340 -0.000 0.000 0.242 205 Q C 2.080 178.187 176.000 0.178 0.000 0.825 205 Q CA -0.013 55.939 55.803 0.247 0.000 0.951 205 Q CB 0.323 29.182 28.738 0.202 0.000 1.130 205 Q HN 0.479 nan 8.270 nan 0.000 0.496 206 R N 1.104 121.715 120.500 0.184 0.000 2.303 206 R HA -0.073 4.267 4.340 -0.000 0.000 0.225 206 R C 1.947 178.298 176.300 0.086 0.000 1.114 206 R CA 1.252 57.428 56.100 0.128 0.000 1.007 206 R CB -0.472 29.906 30.300 0.131 0.000 0.861 206 R HN 0.111 nan 8.270 nan 0.000 0.471 207 M N 0.413 120.066 119.600 0.089 0.000 2.374 207 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 207 M C 1.734 178.053 176.300 0.033 0.000 1.067 207 M CA 1.454 56.776 55.300 0.036 0.000 1.103 207 M CB -0.743 31.854 32.600 -0.004 0.000 1.402 207 M HN 0.198 nan 8.290 nan 0.000 0.444 208 I N 1.568 122.174 120.570 0.060 0.000 2.127 208 I HA -0.190 3.980 4.170 -0.000 0.000 0.241 208 I C 2.831 178.994 176.117 0.077 0.000 1.075 208 I CA 1.672 63.012 61.300 0.067 0.000 1.334 208 I CB -1.196 36.849 38.000 0.075 0.000 1.040 208 I HN 0.432 nan 8.210 nan 0.000 0.405 209 G N 0.098 108.945 108.800 0.078 0.000 2.408 209 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 209 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 209 G C 1.509 176.330 174.900 -0.133 0.000 1.150 209 G CA 0.448 45.583 45.100 0.060 0.000 0.776 209 G HN 0.420 nan 8.290 nan 0.000 0.542 210 E N 0.338 120.475 120.200 -0.106 0.000 2.106 210 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 210 E C 2.381 178.940 176.600 -0.069 0.000 0.984 210 E CA 0.951 57.276 56.400 -0.124 0.000 0.806 210 E CB -0.057 29.605 29.700 -0.063 0.000 0.750 210 E HN 0.548 nan 8.360 nan 0.000 0.458 211 E N 0.166 120.354 120.200 -0.020 0.000 2.047 211 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 211 E C 2.178 178.794 176.600 0.026 0.000 0.987 211 E CA 1.405 57.806 56.400 0.002 0.000 0.799 211 E CB -0.029 29.678 29.700 0.012 0.000 0.752 211 E HN 0.146 nan 8.360 nan 0.000 0.449 212 T N 1.456 116.054 114.554 0.072 0.000 2.699 212 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 212 T C 1.812 176.614 174.700 0.170 0.000 1.036 212 T CA 1.718 63.901 62.100 0.138 0.000 1.147 212 T CB -0.178 68.850 68.868 0.266 0.000 0.862 212 T HN 0.147 nan 8.240 nan 0.000 0.446 213 K N 1.091 121.583 120.400 0.153 0.000 2.002 213 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 213 K C 2.539 179.169 176.600 0.051 0.000 1.048 213 K CA 1.391 57.756 56.287 0.130 0.000 0.930 213 K CB -0.387 32.015 32.500 -0.163 0.000 0.714 213 K HN 0.275 nan 8.250 nan 0.000 0.438 214 A N 1.035 123.857 122.820 0.003 0.000 1.902 214 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 214 A C 2.049 179.629 177.584 -0.008 0.000 1.181 214 A CA 1.650 53.684 52.037 -0.005 0.000 0.623 214 A CB -0.562 18.430 19.000 -0.013 0.000 0.818 214 A HN 0.535 nan 8.150 nan 0.000 0.443 215 Q N -1.303 118.492 119.800 -0.009 0.000 2.119 215 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 215 Q C 1.986 177.929 176.000 -0.094 0.000 0.972 215 Q CA 1.404 57.188 55.803 -0.032 0.000 0.847 215 Q CB -0.267 28.460 28.738 -0.018 0.000 0.903 215 Q HN 0.653 nan 8.270 nan 0.000 0.433 216 I N 0.321 120.826 120.570 -0.109 0.000 2.439 216 I HA -0.184 3.985 4.170 -0.000 0.000 0.251 216 I C 1.731 177.783 176.117 -0.109 0.000 1.139 216 I CA 1.043 62.221 61.300 -0.203 0.000 1.438 216 I CB 0.066 37.965 38.000 -0.169 0.000 1.085 216 I HN 0.148 nan 8.210 nan 0.000 0.427 217 L N -0.042 121.159 121.223 -0.037 0.000 2.093 217 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 217 L C 2.133 178.991 176.870 -0.019 0.000 1.085 217 L CA 1.711 56.542 54.840 -0.015 0.000 0.755 217 L CB -0.694 41.368 42.059 0.005 0.000 0.904 217 L HN 0.316 nan 8.230 nan 0.000 0.435 218 D N 0.238 120.624 120.400 -0.024 0.000 2.097 218 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 218 D C 2.102 178.397 176.300 -0.010 0.000 0.984 218 D CA 1.489 55.481 54.000 -0.013 0.000 0.826 218 D CB 0.200 40.994 40.800 -0.009 0.000 0.973 218 D HN 0.117 nan 8.370 nan 0.000 0.460 219 K N -0.614 119.769 120.400 -0.029 0.000 2.137 219 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 219 K C 1.734 178.344 176.600 0.016 0.000 1.052 219 K CA 0.802 57.091 56.287 0.004 0.000 0.961 219 K CB 0.234 32.740 32.500 0.009 0.000 0.741 219 K HN 0.130 nan 8.250 nan 0.000 0.452 220 E N -0.789 119.392 120.200 -0.031 0.000 2.434 220 E HA 0.064 4.414 4.350 -0.000 0.000 0.207 220 E C 0.934 177.533 176.600 -0.002 0.000 0.929 220 E CA 0.570 56.968 56.400 -0.004 0.000 1.001 220 E CB 1.184 30.864 29.700 -0.033 0.000 1.016 220 E HN 0.401 nan 8.360 nan 0.000 0.502 221 G N 2.811 111.605 108.800 -0.010 0.000 2.143 221 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 221 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 221 G C 0.259 175.160 174.900 0.002 0.000 0.991 221 G CA 0.915 46.015 45.100 -0.001 0.000 0.689 221 G HN 0.353 nan 8.290 nan 0.000 0.522 222 R N -2.395 118.103 120.500 -0.004 0.000 2.728 222 R HA 0.748 5.088 4.340 -0.000 0.000 0.274 222 R C -1.015 175.285 176.300 0.001 0.000 1.030 222 R CA -1.322 54.779 56.100 0.003 0.000 0.876 222 R CB 0.433 30.733 30.300 0.000 0.000 1.259 222 R HN 0.101 nan 8.270 nan 0.000 0.468 223 L N 1.915 123.147 121.223 0.015 0.000 2.439 223 L HA 0.504 4.844 4.340 -0.000 0.000 0.261 223 L C -1.875 174.964 176.870 -0.052 0.000 1.153 223 L CA -2.062 52.790 54.840 0.020 0.000 0.808 223 L CB -0.043 42.053 42.059 0.061 0.000 1.126 223 L HN 0.653 nan 8.230 nan 0.000 0.460 224 P HA 0.105 nan 4.420 nan 0.000 0.274 224 P C -0.416 176.803 177.300 -0.135 0.000 1.246 224 P CA -0.331 62.686 63.100 -0.138 0.000 0.795 224 P CB 0.987 32.564 31.700 -0.205 0.000 1.006 225 D N -0.515 119.829 120.400 -0.093 0.000 2.234 225 D HA 0.142 4.782 4.640 -0.000 0.000 0.205 225 D C 0.601 176.833 176.300 -0.113 0.000 0.962 225 D CA 1.165 55.116 54.000 -0.082 0.000 0.855 225 D CB 0.321 41.091 40.800 -0.050 0.000 0.951 225 D HN 0.482 nan 8.370 nan 0.000 0.500 226 A N 0.021 122.762 122.820 -0.132 0.000 2.594 226 A HA 0.489 4.809 4.320 -0.000 0.000 0.296 226 A C -1.165 176.329 177.584 -0.149 0.000 1.061 226 A CA -0.756 51.193 52.037 -0.147 0.000 0.689 226 A CB 1.474 20.423 19.000 -0.085 0.000 1.280 226 A HN -0.043 nan 8.150 nan 0.000 0.406 227 V N -0.288 119.533 119.914 -0.155 0.000 2.495 227 V HA 0.893 5.013 4.120 -0.000 0.000 0.298 227 V C -0.649 175.508 176.094 0.104 0.000 1.031 227 V CA -0.606 61.663 62.300 -0.052 0.000 0.871 227 V CB 0.923 32.689 31.823 -0.095 0.000 0.988 227 V HN 0.698 nan 8.190 nan 0.000 0.432 228 I N 4.153 124.794 120.570 0.119 0.000 2.509 228 I HA 0.947 5.117 4.170 -0.000 0.000 0.293 228 I C 0.168 176.344 176.117 0.099 0.000 1.020 228 I CA -0.734 60.648 61.300 0.138 0.000 1.088 228 I CB 1.983 40.055 38.000 0.120 0.000 1.267 228 I HN 1.003 nan 8.210 nan 0.000 0.430 229 A N 3.877 126.733 122.820 0.060 0.000 2.574 229 A HA 0.684 5.004 4.320 -0.000 0.000 0.297 229 A C -0.419 177.119 177.584 -0.077 0.000 1.062 229 A CA -0.733 51.270 52.037 -0.055 0.000 0.686 229 A CB 1.050 19.932 19.000 -0.196 0.000 1.285 229 A HN 0.969 nan 8.150 nan 0.000 0.403 230 C N 0.314 119.567 119.300 -0.079 0.000 2.649 230 C HA 0.748 5.208 4.460 -0.000 0.000 0.377 230 C C 0.183 175.084 174.990 -0.147 0.000 1.321 230 C CA -0.491 58.480 59.018 -0.079 0.000 2.368 230 C CB -0.171 27.534 27.740 -0.058 0.000 2.597 230 C HN 0.762 nan 8.230 nan 0.000 0.678 231 V N 3.165 122.997 119.914 -0.137 0.000 2.462 231 V HA 0.570 4.690 4.120 -0.000 0.000 0.288 231 V C 0.787 176.806 176.094 -0.124 0.000 1.020 231 V CA 0.662 62.859 62.300 -0.171 0.000 0.857 231 V CB 0.742 32.453 31.823 -0.186 0.000 1.013 231 V HN 1.295 nan 8.190 nan 0.000 0.431 232 G N 3.307 112.048 108.800 -0.099 0.000 2.680 232 G HA2 0.267 4.227 3.960 -0.000 0.000 0.224 232 G HA3 0.267 4.227 3.960 -0.000 0.000 0.224 232 G C 1.247 176.185 174.900 0.063 0.000 1.454 232 G CA 0.862 45.941 45.100 -0.035 0.000 0.900 232 G HN 0.819 nan 8.290 nan 0.000 0.570 233 G N -1.098 107.695 108.800 -0.010 0.000 2.719 233 G HA2 0.394 4.354 3.960 -0.000 0.000 0.211 233 G HA3 0.394 4.354 3.960 -0.000 0.000 0.211 233 G C 1.098 175.990 174.900 -0.013 0.000 1.140 233 G CA 0.882 45.971 45.100 -0.018 0.000 0.790 233 G HN 1.729 nan 8.290 nan 0.000 0.529 234 G N -0.018 108.747 108.800 -0.059 0.000 2.192 234 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.193 234 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.193 234 G C 1.531 176.484 174.900 0.090 0.000 0.999 234 G CA 1.019 46.114 45.100 -0.008 0.000 0.659 234 G HN 1.140 nan 8.290 nan 0.000 0.503 235 S N 1.335 117.042 115.700 0.012 0.000 2.355 235 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 235 S C 2.060 176.672 174.600 0.019 0.000 1.031 235 S CA 1.917 60.145 58.200 0.047 0.000 0.993 235 S CB -0.603 62.639 63.200 0.069 0.000 0.859 235 S HN 1.168 nan 8.310 nan 0.000 0.453 236 N N 3.027 121.648 118.700 -0.133 0.000 2.166 236 N HA 0.007 4.747 4.740 -0.000 0.000 0.186 236 N C 1.749 177.079 175.510 -0.300 0.000 1.019 236 N CA 1.416 54.211 53.050 -0.424 0.000 0.856 236 N CB -0.695 37.149 38.487 -1.072 0.000 0.993 236 N HN 0.504 nan 8.380 nan 0.000 0.426 237 A N 0.514 123.136 122.820 -0.329 0.000 1.855 237 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 237 A C 2.257 179.464 177.584 -0.629 0.000 1.191 237 A CA 1.228 52.906 52.037 -0.598 0.000 0.613 237 A CB -0.889 17.728 19.000 -0.640 0.000 0.829 237 A HN 0.347 nan 8.150 nan 0.000 0.442 238 I N 0.284 120.771 120.570 -0.139 0.000 2.394 238 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 238 I C 2.315 178.435 176.117 0.005 0.000 1.136 238 I CA 1.243 62.514 61.300 -0.048 0.000 1.425 238 I CB -0.517 37.434 38.000 -0.081 0.000 1.079 238 I HN 0.258 nan 8.210 nan 0.000 0.425 239 G N -0.087 108.708 108.800 -0.008 0.000 2.422 239 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 239 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 239 G C 1.605 176.550 174.900 0.076 0.000 1.146 239 G CA 1.095 46.227 45.100 0.054 0.000 0.769 239 G HN 0.374 nan 8.290 nan 0.000 0.547 240 M N -0.076 119.545 119.600 0.035 0.000 2.123 240 M HA 0.239 4.718 4.480 -0.000 0.000 0.263 240 M C 2.046 178.605 176.300 0.432 0.000 1.069 240 M CA 0.930 56.337 55.300 0.178 0.000 1.133 240 M CB -0.527 32.131 32.600 0.096 0.000 1.356 240 M HN 0.092 nan 8.290 nan 0.000 0.415 241 F N 0.882 120.953 119.950 0.203 0.000 2.102 241 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 241 F C 2.581 178.495 175.800 0.189 0.000 1.105 241 F CA 0.825 58.958 58.000 0.221 0.000 1.239 241 F CB -2.079 37.017 39.000 0.158 0.000 0.991 241 F HN 0.299 nan 8.300 nan 0.000 0.474 242 A N 0.377 123.383 122.820 0.311 0.000 1.900 242 A HA -0.379 3.941 4.320 -0.000 0.000 0.225 242 A C 2.005 179.645 177.584 0.094 0.000 1.414 242 A CA 2.726 54.867 52.037 0.173 0.000 0.702 242 A CB -1.465 17.609 19.000 0.123 0.000 0.845 242 A HN 0.362 nan 8.150 nan 0.000 0.478 243 D N -2.398 117.986 120.400 -0.027 0.000 2.348 243 D HA 0.009 4.649 4.640 -0.000 0.000 0.216 243 D C 1.113 177.239 176.300 -0.290 0.000 0.970 243 D CA 0.705 54.578 54.000 -0.212 0.000 0.889 243 D CB -0.143 40.427 40.800 -0.384 0.000 0.912 243 D HN 0.462 nan 8.370 nan 0.000 0.524 244 F N -0.486 119.512 119.950 0.081 0.000 2.749 244 F HA 0.298 4.825 4.527 -0.000 0.000 0.300 244 F C 1.834 177.649 175.800 0.024 0.000 1.103 244 F CA -0.196 57.831 58.000 0.045 0.000 1.342 244 F CB -0.122 38.900 39.000 0.036 0.000 1.098 244 F HN -0.044 nan 8.300 nan 0.000 0.586 245 I N 0.461 121.144 120.570 0.187 0.000 2.194 245 I HA -0.366 3.804 4.170 -0.000 0.000 0.246 245 I C 1.625 177.799 176.117 0.095 0.000 1.093 245 I CA 1.383 62.756 61.300 0.122 0.000 1.355 245 I CB -0.315 37.764 38.000 0.131 0.000 1.046 245 I HN 0.132 nan 8.210 nan 0.000 0.413 246 N N 0.236 118.990 118.700 0.090 0.000 2.467 246 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 246 N C -0.122 175.430 175.510 0.070 0.000 1.106 246 N CA 0.647 53.739 53.050 0.070 0.000 0.892 246 N CB -0.139 38.383 38.487 0.058 0.000 0.969 246 N HN 0.281 nan 8.380 nan 0.000 0.454 247 D N 0.586 121.047 120.400 0.100 0.000 2.522 247 D HA 0.033 4.673 4.640 -0.000 0.000 0.218 247 D C 1.179 177.520 176.300 0.068 0.000 1.149 247 D CA 0.071 54.133 54.000 0.103 0.000 0.981 247 D CB 0.506 41.420 40.800 0.190 0.000 1.041 247 D HN 0.247 nan 8.370 nan 0.000 0.518 248 T N -1.583 112.995 114.554 0.040 0.000 2.760 248 T HA -0.276 4.074 4.350 -0.000 0.000 0.269 248 T C 1.940 176.638 174.700 -0.004 0.000 1.047 248 T CA 1.678 63.787 62.100 0.015 0.000 1.139 248 T CB -0.181 68.695 68.868 0.013 0.000 0.855 248 T HN 0.273 nan 8.240 nan 0.000 0.471 249 S N 0.558 116.259 115.700 0.002 0.000 2.481 249 S HA 0.123 4.593 4.470 -0.000 0.000 0.231 249 S C 0.751 175.326 174.600 -0.042 0.000 0.996 249 S CA -0.160 58.030 58.200 -0.015 0.000 0.942 249 S CB -0.639 62.557 63.200 -0.005 0.000 0.768 249 S HN 0.433 nan 8.310 nan 0.000 0.520 250 V N 2.572 122.458 119.914 -0.046 0.000 2.408 250 V HA 0.593 4.713 4.120 -0.000 0.000 0.267 250 V C 1.065 177.070 176.094 -0.149 0.000 1.047 250 V CA -0.440 61.789 62.300 -0.118 0.000 0.937 250 V CB 0.382 32.112 31.823 -0.155 0.000 0.999 250 V HN 0.428 nan 8.190 nan 0.000 0.472 251 G N 5.103 113.803 108.800 -0.166 0.000 2.432 251 G HA2 0.536 4.496 3.960 -0.000 0.000 0.257 251 G HA3 0.536 4.496 3.960 -0.000 0.000 0.257 251 G C -0.634 174.094 174.900 -0.286 0.000 1.238 251 G CA -0.523 44.464 45.100 -0.188 0.000 0.838 251 G HN 0.651 nan 8.290 nan 0.000 0.547 252 L N 2.585 123.560 121.223 -0.414 0.000 2.316 252 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 252 L C -0.378 176.101 176.870 -0.651 0.000 1.006 252 L CA -0.456 53.903 54.840 -0.803 0.000 0.836 252 L CB 1.550 42.841 42.059 -1.281 0.000 1.221 252 L HN 0.315 nan 8.230 nan 0.000 0.418 253 I N 2.554 122.924 120.570 -0.333 0.000 2.382 253 I HA 0.475 4.645 4.170 -0.000 0.000 0.286 253 I C 0.540 176.647 176.117 -0.017 0.000 1.002 253 I CA -0.369 60.797 61.300 -0.223 0.000 1.135 253 I CB 1.932 39.860 38.000 -0.120 0.000 1.288 253 I HN 0.612 nan 8.210 nan 0.000 0.448 254 G N 5.491 114.117 108.800 -0.290 0.000 2.356 254 G HA2 0.592 4.552 3.960 -0.000 0.000 0.322 254 G HA3 0.592 4.552 3.960 -0.000 0.000 0.322 254 G C -0.829 174.032 174.900 -0.065 0.000 1.125 254 G CA -0.352 44.691 45.100 -0.096 0.000 0.885 254 G HN 0.334 nan 8.290 nan 0.000 0.467 255 V N 2.774 122.675 119.914 -0.022 0.000 2.350 255 V HA 0.302 4.422 4.120 -0.000 0.000 0.285 255 V C 0.017 176.113 176.094 0.004 0.000 1.014 255 V CA -0.747 61.544 62.300 -0.015 0.000 0.831 255 V CB 1.049 32.880 31.823 0.014 0.000 1.000 255 V HN 0.787 nan 8.190 nan 0.000 0.433 256 E N 6.376 126.594 120.200 0.029 0.000 2.283 256 E HA 0.358 4.708 4.350 -0.000 0.000 0.271 256 E C -2.483 174.113 176.600 -0.008 0.000 1.031 256 E CA -1.998 54.402 56.400 -0.001 0.000 0.868 256 E CB 1.443 31.169 29.700 0.044 0.000 1.094 256 E HN 0.420 nan 8.360 nan 0.000 0.401 257 P HA 0.017 nan 4.420 nan 0.000 0.276 257 P C 0.095 177.437 177.300 0.071 0.000 1.243 257 P CA 0.056 63.108 63.100 -0.081 0.000 0.768 257 P CB 1.019 32.575 31.700 -0.241 0.000 0.856 258 G N 2.532 111.409 108.800 0.129 0.000 2.880 258 G HA2 0.244 4.204 3.960 -0.000 0.000 0.209 258 G HA3 0.244 4.204 3.960 -0.000 0.000 0.209 258 G C 0.979 175.971 174.900 0.153 0.000 1.157 258 G CA 0.543 45.701 45.100 0.097 0.000 0.779 258 G HN 0.790 nan 8.290 nan 0.000 0.539 259 G N 0.757 109.646 108.800 0.149 0.000 2.622 259 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.307 259 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.307 259 G C 0.747 175.771 174.900 0.206 0.000 1.226 259 G CA 0.794 45.991 45.100 0.160 0.000 0.997 259 G HN 0.575 nan 8.290 nan 0.000 0.551 260 H N 1.867 121.132 119.070 0.325 0.000 2.547 260 H HA 0.433 4.989 4.556 -0.000 0.000 0.266 260 H C 1.265 176.651 175.328 0.097 0.000 0.988 260 H CA 0.606 56.749 56.048 0.158 0.000 1.147 260 H CB 0.126 29.916 29.762 0.045 0.000 1.365 260 H HN 1.452 nan 8.280 nan 0.000 0.589 261 G N 0.082 108.999 108.800 0.195 0.000 2.653 261 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.656 261 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.656 261 G C 0.169 175.096 174.900 0.045 0.000 1.419 261 G CA -0.717 44.437 45.100 0.090 0.000 0.862 261 G HN -0.005 nan 8.290 nan 0.000 0.639 262 I N 1.579 122.077 120.570 -0.120 0.000 2.151 262 I HA -0.177 3.992 4.170 -0.000 0.000 0.243 262 I C 2.913 178.950 176.117 -0.133 0.000 1.080 262 I CA 2.445 63.528 61.300 -0.362 0.000 1.339 262 I CB -0.841 36.752 38.000 -0.679 0.000 1.039 262 I HN 0.873 nan 8.210 nan 0.000 0.409 263 E N 1.163 121.320 120.200 -0.070 0.000 2.204 263 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 263 E C 1.813 178.438 176.600 0.042 0.000 0.990 263 E CA 1.935 58.330 56.400 -0.008 0.000 0.821 263 E CB -1.174 28.521 29.700 -0.007 0.000 0.750 263 E HN 0.614 nan 8.360 nan 0.000 0.477 264 T N -3.092 111.504 114.554 0.070 0.000 3.035 264 T HA 0.217 4.567 4.350 -0.000 0.000 0.268 264 T C 1.700 176.460 174.700 0.100 0.000 1.109 264 T CA 1.393 63.540 62.100 0.078 0.000 1.119 264 T CB -0.276 68.651 68.868 0.097 0.000 0.900 264 T HN 0.438 nan 8.240 nan 0.000 0.503 265 G N 1.377 110.285 108.800 0.180 0.000 2.253 265 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 265 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 265 G C 0.034 174.975 174.900 0.068 0.000 0.998 265 G CA 0.146 45.344 45.100 0.164 0.000 0.621 265 G HN 0.642 nan 8.290 nan 0.000 0.524 266 E N 1.413 121.691 120.200 0.130 0.000 1.856 266 E HA 0.471 4.821 4.350 -0.000 0.000 0.263 266 E C 0.417 177.174 176.600 0.262 0.000 1.137 266 E CA 0.135 56.593 56.400 0.095 0.000 1.007 266 E CB -0.134 29.587 29.700 0.035 0.000 1.117 266 E HN 0.902 nan 8.360 nan 0.000 0.438 267 H N -1.920 117.241 119.070 0.151 0.000 2.947 267 H HA 0.670 5.226 4.556 -0.000 0.000 0.290 267 H C 0.099 175.461 175.328 0.056 0.000 1.430 267 H CA -1.336 54.774 56.048 0.104 0.000 1.189 267 H CB 1.180 30.966 29.762 0.040 0.000 1.875 267 H HN 0.137 nan 8.280 nan 0.000 0.568 268 G N -1.006 107.897 108.800 0.172 0.000 4.917 268 G HA2 0.517 4.477 3.960 -0.000 0.000 0.244 268 G HA3 0.517 4.477 3.960 -0.000 0.000 0.244 268 G C -0.562 174.413 174.900 0.124 0.000 1.072 268 G CA -0.004 45.131 45.100 0.059 0.000 0.850 268 G HN 0.843 nan 8.290 nan 0.000 0.559 269 A N 1.786 124.813 122.820 0.345 0.000 3.150 269 A HA 0.657 4.976 4.320 -0.000 0.000 0.328 269 A C -0.854 176.854 177.584 0.207 0.000 1.104 269 A CA -1.220 50.954 52.037 0.227 0.000 0.937 269 A CB 0.857 19.994 19.000 0.229 0.000 1.073 269 A HN 0.186 nan 8.150 nan 0.000 0.497 270 P HA -0.169 nan 4.420 nan 0.000 0.218 270 P C 1.530 178.808 177.300 -0.036 0.000 1.149 270 P CA 0.609 63.729 63.100 0.034 0.000 0.817 270 P CB 0.232 31.904 31.700 -0.047 0.000 0.785 271 L N -0.065 121.094 121.223 -0.106 0.000 2.046 271 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 271 L C 1.938 178.693 176.870 -0.191 0.000 1.077 271 L CA 2.154 56.870 54.840 -0.207 0.000 0.747 271 L CB -1.184 40.658 42.059 -0.360 0.000 0.896 271 L HN -0.188 nan 8.230 nan 0.000 0.432 272 K N -1.597 118.690 120.400 -0.188 0.000 2.354 272 K HA 0.200 4.520 4.320 -0.000 0.000 0.194 272 K C 0.336 176.550 176.600 -0.643 0.000 1.045 272 K CA 0.368 56.430 56.287 -0.375 0.000 1.026 272 K CB 0.226 32.486 32.500 -0.400 0.000 0.866 272 K HN 0.482 nan 8.250 nan 0.000 0.530 273 H N -0.632 118.438 119.070 0.001 0.000 2.651 273 H HA 0.370 4.926 4.556 -0.000 0.000 0.241 273 H C 0.320 175.716 175.328 0.113 0.000 1.225 273 H CA -0.130 55.937 56.048 0.032 0.000 0.942 273 H CB 0.922 30.637 29.762 -0.079 0.000 1.996 273 H HN 0.073 nan 8.280 nan 0.000 0.600 274 G N 0.138 109.002 108.800 0.107 0.000 3.022 274 G HA2 0.537 4.497 3.960 -0.000 0.000 0.284 274 G HA3 0.537 4.497 3.960 -0.000 0.000 0.284 274 G C -1.105 173.827 174.900 0.054 0.000 1.375 274 G CA -0.891 44.263 45.100 0.089 0.000 0.902 274 G HN 0.165 nan 8.290 nan 0.000 0.538 275 R N -0.543 119.986 120.500 0.049 0.000 2.686 275 R HA 0.578 4.918 4.340 -0.000 0.000 0.286 275 R C -0.762 175.576 176.300 0.062 0.000 0.969 275 R CA -0.562 55.570 56.100 0.052 0.000 0.898 275 R CB 2.138 32.465 30.300 0.045 0.000 1.183 275 R HN 0.347 nan 8.270 nan 0.000 0.456 276 V N 3.311 123.280 119.914 0.092 0.000 2.599 276 V HA 0.341 4.461 4.120 -0.000 0.000 0.300 276 V C 0.932 177.073 176.094 0.078 0.000 1.034 276 V CA 0.856 63.231 62.300 0.126 0.000 1.115 276 V CB 0.809 32.748 31.823 0.194 0.000 0.934 276 V HN 0.982 nan 8.190 nan 0.000 0.485 277 G N 4.129 112.972 108.800 0.073 0.000 2.870 277 G HA2 0.756 4.716 3.960 -0.000 0.000 0.299 277 G HA3 0.756 4.716 3.960 -0.000 0.000 0.299 277 G C -1.405 173.497 174.900 0.004 0.000 1.324 277 G CA -0.783 44.335 45.100 0.030 0.000 0.808 277 G HN 0.539 nan 8.290 nan 0.000 0.535 278 I N 0.544 121.091 120.570 -0.037 0.000 2.468 278 I HA 0.538 4.708 4.170 -0.000 0.000 0.285 278 I C -1.389 174.753 176.117 0.041 0.000 1.039 278 I CA -0.534 60.690 61.300 -0.126 0.000 1.074 278 I CB 1.856 39.651 38.000 -0.343 0.000 1.228 278 I HN 0.534 nan 8.210 nan 0.000 0.436 279 Y N 6.023 126.276 120.300 -0.078 0.000 2.774 279 Y HA 0.320 4.870 4.550 -0.000 0.000 0.346 279 Y C -0.572 175.365 175.900 0.061 0.000 1.222 279 Y CA -1.489 56.526 58.100 -0.141 0.000 1.088 279 Y CB 0.865 39.101 38.460 -0.374 0.000 1.354 279 Y HN 0.471 nan 8.280 nan 0.000 0.455 280 F N 1.647 120.944 119.950 -1.089 0.000 3.034 280 F HA -0.107 4.420 4.527 -0.000 0.000 0.286 280 F C 1.367 177.068 175.800 -0.165 0.000 0.804 280 F CA 1.878 59.520 58.000 -0.596 0.000 1.161 280 F CB -1.573 37.311 39.000 -0.193 0.000 1.317 280 F HN 1.355 nan 8.300 nan 0.000 0.453 281 G N -0.243 108.574 108.800 0.028 0.000 2.143 281 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 281 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 281 G C 0.105 175.194 174.900 0.315 0.000 0.991 281 G CA 0.563 45.782 45.100 0.198 0.000 0.689 281 G HN 1.028 nan 8.290 nan 0.000 0.522 282 M N -2.501 117.264 119.600 0.275 0.000 2.622 282 M HA 0.760 5.240 4.480 -0.000 0.000 0.276 282 M C -0.797 175.586 176.300 0.139 0.000 1.265 282 M CA -1.253 54.229 55.300 0.303 0.000 0.850 282 M CB 1.757 34.508 32.600 0.251 0.000 1.720 282 M HN -0.013 nan 8.290 nan 0.000 0.465 283 K N 1.437 121.945 120.400 0.179 0.000 2.281 283 K HA 0.823 5.143 4.320 -0.000 0.000 0.272 283 K C -1.646 175.140 176.600 0.311 0.000 1.048 283 K CA -0.148 56.215 56.287 0.126 0.000 0.898 283 K CB 1.150 33.759 32.500 0.181 0.000 1.128 283 K HN 0.866 nan 8.250 nan 0.000 0.460 284 A N 4.667 127.641 122.820 0.256 0.000 2.601 284 A HA 0.568 4.888 4.320 -0.000 0.000 0.291 284 A C -2.966 174.705 177.584 0.145 0.000 1.075 284 A CA -1.356 50.830 52.037 0.248 0.000 0.671 284 A CB 1.407 20.492 19.000 0.141 0.000 1.277 284 A HN 0.567 nan 8.150 nan 0.000 0.417 285 P HA 0.441 nan 4.420 nan 0.000 0.271 285 P C -0.685 176.612 177.300 -0.005 0.000 1.218 285 P CA 0.408 63.522 63.100 0.023 0.000 0.780 285 P CB 0.609 32.277 31.700 -0.053 0.000 0.901 286 M N -0.181 119.426 119.600 0.012 0.000 2.773 286 M HA 0.492 4.972 4.480 -0.000 0.000 0.270 286 M C -0.747 175.557 176.300 0.006 0.000 1.238 286 M CA -1.206 54.091 55.300 -0.004 0.000 0.832 286 M CB 1.540 34.173 32.600 0.054 0.000 1.672 286 M HN -0.068 nan 8.290 nan 0.000 0.480 287 M N 2.943 122.536 119.600 -0.012 0.000 2.143 287 M HA 0.341 4.821 4.480 -0.000 0.000 0.348 287 M C -0.788 175.507 176.300 -0.009 0.000 1.375 287 M CA 0.449 55.739 55.300 -0.017 0.000 1.124 287 M CB -0.035 32.535 32.600 -0.050 0.000 1.669 287 M HN 0.766 nan 8.290 nan 0.000 0.469 288 Q N 1.325 121.121 119.800 -0.007 0.000 2.522 288 Q HA 0.605 4.945 4.340 -0.000 0.000 0.285 288 Q C -0.695 175.298 176.000 -0.012 0.000 0.982 288 Q CA -1.076 54.717 55.803 -0.016 0.000 0.805 288 Q CB 1.088 29.816 28.738 -0.016 0.000 1.457 288 Q HN 0.634 nan 8.270 nan 0.000 0.394 289 T N -1.828 112.713 114.554 -0.021 0.000 2.754 289 T HA 0.497 4.847 4.350 -0.000 0.000 0.286 289 T C 1.255 175.950 174.700 -0.008 0.000 0.997 289 T CA -0.040 62.051 62.100 -0.014 0.000 0.982 289 T CB 0.890 69.746 68.868 -0.021 0.000 1.027 289 T HN 0.797 nan 8.240 nan 0.000 0.529 290 A N 0.357 123.176 122.820 -0.003 0.000 1.972 290 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 290 A C 1.987 179.567 177.584 -0.006 0.000 1.169 290 A CA 1.675 53.712 52.037 0.001 0.000 0.635 290 A CB -1.043 17.959 19.000 0.003 0.000 0.810 290 A HN 0.876 nan 8.150 nan 0.000 0.446 291 D N -1.406 118.986 120.400 -0.013 0.000 2.178 291 D HA 0.149 4.789 4.640 -0.000 0.000 0.202 291 D C 1.484 177.768 176.300 -0.026 0.000 0.974 291 D CA 1.733 55.722 54.000 -0.019 0.000 0.841 291 D CB -0.110 40.676 40.800 -0.024 0.000 0.953 291 D HN 0.647 nan 8.370 nan 0.000 0.478 292 G N -0.431 108.350 108.800 -0.031 0.000 2.148 292 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.157 292 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.157 292 G C -0.107 174.751 174.900 -0.071 0.000 1.012 292 G CA -0.490 44.585 45.100 -0.042 0.000 0.677 292 G HN 0.106 nan 8.290 nan 0.000 0.506 293 Q N 0.268 120.027 119.800 -0.069 0.000 2.261 293 Q HA 0.543 4.883 4.340 -0.000 0.000 0.252 293 Q C 0.672 176.614 176.000 -0.097 0.000 0.915 293 Q CA -0.214 55.531 55.803 -0.096 0.000 0.915 293 Q CB 1.588 30.282 28.738 -0.074 0.000 1.204 293 Q HN 0.527 nan 8.270 nan 0.000 0.421 294 I N 2.175 122.657 120.570 -0.147 0.000 2.441 294 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 294 I C 0.813 176.892 176.117 -0.064 0.000 1.049 294 I CA 0.125 61.358 61.300 -0.112 0.000 1.381 294 I CB 0.579 38.465 38.000 -0.190 0.000 1.409 294 I HN 0.430 nan 8.210 nan 0.000 0.523 295 E N 4.667 124.850 120.200 -0.028 0.000 2.284 295 E HA 0.442 4.792 4.350 -0.000 0.000 0.255 295 E C -0.866 175.740 176.600 0.009 0.000 1.052 295 E CA -0.904 55.486 56.400 -0.016 0.000 0.904 295 E CB 0.991 30.673 29.700 -0.029 0.000 1.217 295 E HN 0.505 nan 8.360 nan 0.000 0.438 296 E N 0.202 120.409 120.200 0.012 0.000 2.250 296 E HA 0.343 4.692 4.350 -0.000 0.000 0.269 296 E C -1.001 175.599 176.600 0.000 0.000 1.018 296 E CA -0.532 55.886 56.400 0.030 0.000 0.873 296 E CB 1.582 31.313 29.700 0.052 0.000 1.134 296 E HN 0.170 nan 8.360 nan 0.000 0.403 297 S N 1.319 117.018 115.700 -0.002 0.000 2.499 297 S HA 0.190 4.660 4.470 -0.000 0.000 0.279 297 S C -1.080 173.520 174.600 0.001 0.000 1.219 297 S CA -0.537 57.645 58.200 -0.030 0.000 1.062 297 S CB 0.247 63.419 63.200 -0.048 0.000 0.978 297 S HN 0.388 nan 8.310 nan 0.000 0.489 298 Y N 2.389 122.640 120.300 -0.081 0.000 2.361 298 Y HA 0.680 5.230 4.550 -0.000 0.000 0.332 298 Y C 0.018 175.871 175.900 -0.079 0.000 1.101 298 Y CA -0.242 57.812 58.100 -0.077 0.000 1.137 298 Y CB 1.278 39.677 38.460 -0.100 0.000 1.207 298 Y HN 0.638 nan 8.280 nan 0.000 0.463 299 S N 5.195 119.974 115.700 -1.535 0.000 2.578 299 S HA 0.258 4.728 4.470 -0.000 0.000 0.272 299 S C 0.066 174.104 174.600 -0.937 0.000 1.145 299 S CA -0.590 56.980 58.200 -1.051 0.000 0.835 299 S CB 0.720 63.660 63.200 -0.434 0.000 1.104 299 S HN 0.963 nan 8.310 nan 0.000 0.458 300 I N 2.537 122.851 120.570 -0.428 0.000 2.394 300 I HA 0.025 4.195 4.170 -0.000 0.000 0.251 300 I C 0.740 176.798 176.117 -0.098 0.000 1.136 300 I CA 1.223 62.432 61.300 -0.152 0.000 1.425 300 I CB -0.114 37.880 38.000 -0.010 0.000 1.079 300 I HN 0.690 nan 8.210 nan 0.000 0.425 301 S N 0.576 116.231 115.700 -0.075 0.000 2.452 301 S HA 0.514 4.984 4.470 -0.000 0.000 0.284 301 S C 0.930 175.478 174.600 -0.087 0.000 1.171 301 S CA -0.224 57.954 58.200 -0.037 0.000 1.064 301 S CB 1.704 64.923 63.200 0.031 0.000 0.967 301 S HN 0.307 nan 8.310 nan 0.000 0.484 302 A N 3.791 126.584 122.820 -0.045 0.000 2.015 302 A HA 0.162 4.482 4.320 -0.000 0.000 0.219 302 A C 2.072 179.639 177.584 -0.029 0.000 1.163 302 A CA 1.306 53.322 52.037 -0.034 0.000 0.646 302 A CB -1.340 17.660 19.000 0.001 0.000 0.806 302 A HN 1.091 nan 8.150 nan 0.000 0.448 303 G N -0.711 108.075 108.800 -0.023 0.000 2.559 303 G HA2 0.064 4.024 3.960 -0.000 0.000 0.216 303 G HA3 0.064 4.024 3.960 -0.000 0.000 0.216 303 G C 0.976 175.850 174.900 -0.043 0.000 1.126 303 G CA 0.600 45.688 45.100 -0.019 0.000 0.778 303 G HN 0.457 nan 8.290 nan 0.000 0.543 304 L N 0.312 121.486 121.223 -0.081 0.000 2.984 304 L HA 0.313 4.653 4.340 -0.000 0.000 0.246 304 L C 0.349 177.172 176.870 -0.078 0.000 1.268 304 L CA -0.188 54.589 54.840 -0.106 0.000 1.054 304 L CB 0.720 42.647 42.059 -0.221 0.000 1.393 304 L HN -0.079 nan 8.230 nan 0.000 0.532 305 D N 0.054 120.434 120.400 -0.033 0.000 2.325 305 D HA 0.012 4.652 4.640 -0.000 0.000 0.225 305 D C 0.210 176.551 176.300 0.068 0.000 1.096 305 D CA 0.042 54.038 54.000 -0.008 0.000 0.844 305 D CB 0.201 40.997 40.800 -0.006 0.000 0.925 305 D HN 0.029 nan 8.370 nan 0.000 0.513 306 F N 2.619 122.502 119.950 -0.111 0.000 2.502 306 F HA 0.185 4.712 4.527 -0.000 0.000 0.371 306 F C -1.416 174.314 175.800 -0.117 0.000 1.083 306 F CA -2.665 55.239 58.000 -0.159 0.000 1.174 306 F CB 0.954 39.818 39.000 -0.227 0.000 1.096 306 F HN -0.054 nan 8.300 nan 0.000 0.545 307 P HA -0.060 nan 4.420 nan 0.000 0.239 307 P C 0.082 177.101 177.300 -0.468 0.000 1.184 307 P CA 0.651 63.576 63.100 -0.292 0.000 0.760 307 P CB 0.394 32.084 31.700 -0.016 0.000 0.884 308 S N -0.910 114.103 115.700 -1.145 0.000 2.911 308 S HA 0.662 5.132 4.470 -0.000 0.000 0.319 308 S C -1.118 173.134 174.600 -0.579 0.000 1.154 308 S CA -0.513 57.210 58.200 -0.796 0.000 0.857 308 S CB 1.355 64.149 63.200 -0.677 0.000 1.279 308 S HN -0.081 nan 8.310 nan 0.000 0.593 309 V N -0.822 118.986 119.914 -0.178 0.000 3.147 309 V HA 0.901 5.021 4.120 -0.000 0.000 0.306 309 V C 0.278 176.431 176.094 0.098 0.000 1.209 309 V CA -0.592 61.723 62.300 0.026 0.000 1.023 309 V CB 0.826 32.584 31.823 -0.108 0.000 1.059 309 V HN 1.085 nan 8.190 nan 0.000 0.435 310 G N 2.028 110.907 108.800 0.131 0.000 2.353 310 G HA2 0.411 4.371 3.960 -0.000 0.000 0.239 310 G HA3 0.411 4.371 3.960 -0.000 0.000 0.239 310 G C -0.914 173.969 174.900 -0.029 0.000 1.295 310 G CA -0.279 44.867 45.100 0.076 0.000 0.884 310 G HN 0.771 nan 8.290 nan 0.000 0.537 311 P HA -0.184 nan 4.420 nan 0.000 0.218 311 P C 1.373 178.569 177.300 -0.174 0.000 1.149 311 P CA 1.113 64.215 63.100 0.004 0.000 0.817 311 P CB 0.281 32.129 31.700 0.246 0.000 0.785 312 Q N -1.282 118.135 119.800 -0.638 0.000 2.224 312 Q HA -0.166 4.174 4.340 -0.000 0.000 0.203 312 Q C 2.244 178.067 176.000 -0.295 0.000 0.970 312 Q CA 0.986 56.324 55.803 -0.775 0.000 0.865 312 Q CB -0.218 27.802 28.738 -1.197 0.000 0.922 312 Q HN 0.362 nan 8.270 nan 0.000 0.445 313 H N -0.676 118.300 119.070 -0.157 0.000 2.333 313 H HA -0.002 4.554 4.556 -0.000 0.000 0.302 313 H C 1.957 177.101 175.328 -0.305 0.000 1.075 313 H CA 1.353 57.336 56.048 -0.109 0.000 1.348 313 H CB -0.148 29.505 29.762 -0.181 0.000 1.393 313 H HN 0.400 nan 8.280 nan 0.000 0.509 314 A N 0.769 123.381 122.820 -0.345 0.000 1.940 314 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 314 A C 2.306 179.609 177.584 -0.468 0.000 1.176 314 A CA 1.670 53.289 52.037 -0.695 0.000 0.631 314 A CB -0.957 17.238 19.000 -1.343 0.000 0.814 314 A HN 0.487 nan 8.150 nan 0.000 0.446 315 Y N 0.308 120.493 120.300 -0.192 0.000 2.184 315 Y HA -0.057 4.493 4.550 -0.000 0.000 0.290 315 Y C 1.904 177.907 175.900 0.171 0.000 1.129 315 Y CA 1.605 59.852 58.100 0.246 0.000 1.144 315 Y CB -0.343 38.371 38.460 0.423 0.000 0.995 315 Y HN 0.187 nan 8.280 nan 0.000 0.513 316 L N 0.501 121.731 121.223 0.012 0.000 2.131 316 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 316 L C 2.221 179.104 176.870 0.023 0.000 1.092 316 L CA 1.693 56.520 54.840 -0.021 0.000 0.759 316 L CB -0.648 41.503 42.059 0.153 0.000 0.903 316 L HN 0.329 nan 8.230 nan 0.000 0.435 317 N N -0.092 118.667 118.700 0.100 0.000 2.109 317 N HA -0.192 4.547 4.740 -0.000 0.000 0.188 317 N C 2.082 177.607 175.510 0.026 0.000 1.034 317 N CA 1.683 54.814 53.050 0.135 0.000 0.846 317 N CB -0.139 38.371 38.487 0.039 0.000 1.010 317 N HN 0.279 nan 8.380 nan 0.000 0.425 318 S N 0.739 116.445 115.700 0.009 0.000 2.387 318 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 318 S C 1.984 176.571 174.600 -0.022 0.000 1.035 318 S CA 1.490 59.723 58.200 0.054 0.000 1.014 318 S CB -1.103 62.235 63.200 0.231 0.000 0.836 318 S HN 0.590 nan 8.310 nan 0.000 0.466 319 I N -2.325 118.159 120.570 -0.144 0.000 3.684 319 I HA 0.499 4.669 4.170 -0.000 0.000 0.304 319 I C 1.507 177.576 176.117 -0.080 0.000 1.278 319 I CA 0.243 61.458 61.300 -0.141 0.000 1.272 319 I CB -0.814 37.023 38.000 -0.272 0.000 1.029 319 I HN 0.425 nan 8.210 nan 0.000 0.458 320 G N 2.378 111.146 108.800 -0.053 0.000 2.143 320 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.248 320 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.248 320 G C 0.952 175.822 174.900 -0.049 0.000 0.991 320 G CA 0.647 45.727 45.100 -0.033 0.000 0.689 320 G HN 0.501 nan 8.290 nan 0.000 0.522 321 R N 0.570 121.033 120.500 -0.063 0.000 2.075 321 R HA 0.543 4.883 4.340 -0.000 0.000 0.226 321 R C 1.421 177.651 176.300 -0.117 0.000 1.114 321 R CA 2.248 58.305 56.100 -0.071 0.000 0.972 321 R CB -0.309 29.959 30.300 -0.054 0.000 0.869 321 R HN 1.158 nan 8.270 nan 0.000 0.437 322 A N -0.205 122.557 122.820 -0.096 0.000 2.380 322 A HA 0.583 4.903 4.320 -0.000 0.000 0.315 322 A C -1.489 175.978 177.584 -0.194 0.000 1.101 322 A CA -0.829 51.069 52.037 -0.231 0.000 0.771 322 A CB 1.203 20.068 19.000 -0.224 0.000 1.287 322 A HN 0.275 nan 8.150 nan 0.000 0.436 323 D N 0.223 120.390 120.400 -0.389 0.000 2.362 323 D HA 0.512 5.152 4.640 -0.000 0.000 0.247 323 D C -1.601 174.368 176.300 -0.552 0.000 1.050 323 D CA 0.354 54.190 54.000 -0.274 0.000 0.839 323 D CB 1.623 42.325 40.800 -0.163 0.000 1.283 323 D HN 0.417 nan 8.370 nan 0.000 0.477 324 Y N 0.178 120.442 120.300 -0.060 0.000 2.393 324 Y HA 0.439 4.989 4.550 -0.000 0.000 0.341 324 Y C 0.552 176.398 175.900 -0.090 0.000 0.988 324 Y CA -0.852 57.206 58.100 -0.070 0.000 1.078 324 Y CB 1.799 40.224 38.460 -0.058 0.000 1.203 324 Y HN 0.117 nan 8.280 nan 0.000 0.453 325 V N -1.025 118.871 119.914 -0.029 0.000 3.156 325 V HA 0.949 5.069 4.120 -0.000 0.000 0.311 325 V C -0.534 175.567 176.094 0.012 0.000 1.208 325 V CA -1.096 61.175 62.300 -0.048 0.000 1.063 325 V CB 1.706 33.383 31.823 -0.244 0.000 1.098 325 V HN 0.742 nan 8.190 nan 0.000 0.452 326 S N 0.692 116.425 115.700 0.055 0.000 2.599 326 S HA 0.883 5.353 4.470 -0.000 0.000 0.294 326 S C -1.096 173.569 174.600 0.108 0.000 1.094 326 S CA -0.744 57.506 58.200 0.084 0.000 0.931 326 S CB 1.971 65.220 63.200 0.082 0.000 1.093 326 S HN 0.867 nan 8.310 nan 0.000 0.488 327 I N 1.853 122.519 120.570 0.160 0.000 2.569 327 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 327 I C 0.197 176.417 176.117 0.171 0.000 1.088 327 I CA -0.163 61.236 61.300 0.165 0.000 1.047 327 I CB 2.059 40.167 38.000 0.180 0.000 1.237 327 I HN 0.770 nan 8.210 nan 0.000 0.421 328 T N 4.465 119.072 114.554 0.089 0.000 2.813 328 T HA 0.065 4.415 4.350 -0.000 0.000 0.297 328 T C 1.052 175.771 174.700 0.032 0.000 1.036 328 T CA -0.307 61.845 62.100 0.087 0.000 1.044 328 T CB 0.767 69.682 68.868 0.077 0.000 0.993 328 T HN 0.443 nan 8.240 nan 0.000 0.535 329 D N 1.282 121.731 120.400 0.082 0.000 2.116 329 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 329 D C 1.716 178.014 176.300 -0.003 0.000 0.998 329 D CA 1.308 55.334 54.000 0.043 0.000 0.836 329 D CB -0.180 40.696 40.800 0.128 0.000 0.951 329 D HN 0.500 nan 8.370 nan 0.000 0.449 330 D N 0.569 120.994 120.400 0.042 0.000 2.178 330 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 330 D C 1.952 178.252 176.300 -0.001 0.000 0.980 330 D CA 0.709 54.725 54.000 0.027 0.000 0.842 330 D CB -0.190 40.637 40.800 0.046 0.000 0.948 330 D HN 0.440 nan 8.370 nan 0.000 0.472 331 E N 0.519 120.708 120.200 -0.018 0.000 2.072 331 E HA -0.068 4.281 4.350 -0.000 0.000 0.191 331 E C 2.127 178.683 176.600 -0.073 0.000 0.985 331 E CA 0.884 57.266 56.400 -0.029 0.000 0.801 331 E CB -0.018 29.674 29.700 -0.014 0.000 0.750 331 E HN 0.186 nan 8.360 nan 0.000 0.452 332 A N 1.298 124.004 122.820 -0.190 0.000 1.902 332 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 332 A C 2.132 179.683 177.584 -0.056 0.000 1.181 332 A CA 0.914 52.792 52.037 -0.265 0.000 0.623 332 A CB -0.481 18.083 19.000 -0.726 0.000 0.818 332 A HN 0.134 nan 8.150 nan 0.000 0.443 333 L N 0.190 121.385 121.223 -0.047 0.000 2.042 333 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 333 L C 2.483 179.407 176.870 0.091 0.000 1.076 333 L CA 2.338 57.179 54.840 0.001 0.000 0.749 333 L CB -0.845 41.199 42.059 -0.025 0.000 0.893 333 L HN 0.580 nan 8.230 nan 0.000 0.432 334 E N -0.354 119.880 120.200 0.056 0.000 2.051 334 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 334 E C 2.054 178.705 176.600 0.084 0.000 0.991 334 E CA 1.388 57.828 56.400 0.066 0.000 0.799 334 E CB 0.030 29.751 29.700 0.035 0.000 0.748 334 E HN 0.446 nan 8.360 nan 0.000 0.449 335 A N 0.654 123.513 122.820 0.064 0.000 1.940 335 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 335 A C 2.119 179.756 177.584 0.088 0.000 1.176 335 A CA 1.412 53.482 52.037 0.054 0.000 0.631 335 A CB -0.982 18.036 19.000 0.030 0.000 0.814 335 A HN 0.438 nan 8.150 nan 0.000 0.446 336 F N 0.830 120.769 119.950 -0.018 0.000 2.069 336 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 336 F C 2.195 177.993 175.800 -0.003 0.000 1.113 336 F CA 2.265 60.259 58.000 -0.010 0.000 1.214 336 F CB -0.202 38.790 39.000 -0.013 0.000 0.978 336 F HN 0.132 nan 8.300 nan 0.000 0.474 337 K N -0.606 119.982 120.400 0.313 0.000 2.026 337 K HA -0.140 4.179 4.320 -0.000 0.000 0.208 337 K C 1.994 178.637 176.600 0.071 0.000 1.048 337 K CA 1.980 58.382 56.287 0.191 0.000 0.929 337 K CB -0.721 31.879 32.500 0.167 0.000 0.713 337 K HN 0.246 nan 8.250 nan 0.000 0.439 338 T N 1.993 116.598 114.554 0.086 0.000 2.720 338 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 338 T C 1.760 176.519 174.700 0.099 0.000 1.037 338 T CA 1.050 63.229 62.100 0.131 0.000 1.144 338 T CB -0.193 68.730 68.868 0.091 0.000 0.864 338 T HN 0.059 nan 8.240 nan 0.000 0.444 339 L N 0.659 121.876 121.223 -0.010 0.000 2.056 339 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 339 L C 2.539 179.349 176.870 -0.099 0.000 1.078 339 L CA 1.467 56.272 54.840 -0.059 0.000 0.749 339 L CB -0.781 41.205 42.059 -0.120 0.000 0.901 339 L HN 0.327 nan 8.230 nan 0.000 0.433 340 C N -0.737 118.462 119.300 -0.169 0.000 2.413 340 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 340 C C 2.829 177.747 174.990 -0.121 0.000 1.236 340 C CA 0.483 59.398 59.018 -0.172 0.000 1.735 340 C CB -1.074 26.552 27.740 -0.191 0.000 2.031 340 C HN 0.468 nan 8.230 nan 0.000 0.474 341 R N 0.027 120.456 120.500 -0.118 0.000 2.092 341 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 341 R C 1.892 177.982 176.300 -0.349 0.000 1.119 341 R CA 1.270 57.236 56.100 -0.224 0.000 0.970 341 R CB -0.662 29.476 30.300 -0.270 0.000 0.864 341 R HN 0.696 nan 8.270 nan 0.000 0.440 342 H N -0.952 118.087 119.070 -0.053 0.000 2.595 342 H HA 0.168 4.724 4.556 -0.000 0.000 0.265 342 H C 0.678 175.971 175.328 -0.057 0.000 0.953 342 H CA 0.413 56.431 56.048 -0.050 0.000 1.197 342 H CB 0.992 30.726 29.762 -0.047 0.000 1.438 342 H HN 0.119 nan 8.280 nan 0.000 0.531 343 E N -0.478 119.731 120.200 0.016 0.000 2.606 343 E HA 0.138 4.488 4.350 -0.000 0.000 0.224 343 E C 1.069 177.641 176.600 -0.047 0.000 0.930 343 E CA 0.400 56.789 56.400 -0.017 0.000 1.125 343 E CB 1.287 30.973 29.700 -0.023 0.000 1.123 343 E HN 0.441 nan 8.360 nan 0.000 0.522 344 G N 2.309 111.069 108.800 -0.066 0.000 2.221 344 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.265 344 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.265 344 G C 0.149 174.999 174.900 -0.083 0.000 1.041 344 G CA 0.553 45.608 45.100 -0.075 0.000 0.807 344 G HN 0.235 nan 8.290 nan 0.000 0.502 345 I N 0.077 120.584 120.570 -0.105 0.000 2.498 345 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 345 I C 0.294 176.292 176.117 -0.198 0.000 1.032 345 I CA -1.089 60.141 61.300 -0.118 0.000 1.073 345 I CB 1.917 39.862 38.000 -0.091 0.000 1.251 345 I HN -0.060 nan 8.210 nan 0.000 0.426 346 I N 8.284 128.728 120.570 -0.210 0.000 2.306 346 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 346 I C -2.176 173.777 176.117 -0.274 0.000 1.036 346 I CA -1.676 59.414 61.300 -0.349 0.000 1.221 346 I CB 0.996 38.861 38.000 -0.226 0.000 1.385 346 I HN 0.238 nan 8.210 nan 0.000 0.472 347 P HA 0.283 nan 4.420 nan 0.000 0.282 347 P C -0.610 176.710 177.300 0.034 0.000 1.259 347 P CA -0.459 62.564 63.100 -0.127 0.000 0.826 347 P CB 1.478 33.113 31.700 -0.109 0.000 1.064 348 A N 2.234 125.113 122.820 0.098 0.000 2.407 348 A HA 0.147 4.466 4.320 -0.000 0.000 0.248 348 A C 1.704 179.429 177.584 0.233 0.000 1.082 348 A CA -0.407 51.730 52.037 0.168 0.000 0.785 348 A CB -0.644 18.421 19.000 0.109 0.000 1.020 348 A HN 0.643 nan 8.150 nan 0.000 0.489 349 L N 0.757 122.131 121.223 0.252 0.000 2.187 349 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 349 L C 2.230 179.266 176.870 0.276 0.000 1.100 349 L CA 1.513 56.492 54.840 0.232 0.000 0.765 349 L CB -0.368 41.754 42.059 0.105 0.000 0.904 349 L HN 0.858 nan 8.230 nan 0.000 0.437 350 E N -0.317 119.996 120.200 0.187 0.000 2.015 350 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 350 E C 2.276 178.978 176.600 0.170 0.000 0.991 350 E CA 1.595 58.075 56.400 0.133 0.000 0.802 350 E CB -0.248 29.480 29.700 0.046 0.000 0.759 350 E HN 0.274 nan 8.360 nan 0.000 0.447 351 S N 0.557 116.328 115.700 0.120 0.000 2.400 351 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 351 S C 2.029 176.699 174.600 0.118 0.000 1.025 351 S CA 1.094 59.346 58.200 0.086 0.000 0.993 351 S CB -0.319 62.914 63.200 0.055 0.000 0.808 351 S HN 0.111 nan 8.310 nan 0.000 0.478 352 S N 0.902 116.697 115.700 0.158 0.000 2.440 352 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 352 S C 1.499 176.144 174.600 0.075 0.000 1.010 352 S CA 1.117 59.389 58.200 0.120 0.000 0.972 352 S CB -0.339 62.964 63.200 0.172 0.000 0.774 352 S HN 0.615 nan 8.310 nan 0.000 0.501 353 H N 1.107 120.211 119.070 0.057 0.000 2.428 353 H HA 0.201 4.757 4.556 -0.000 0.000 0.296 353 H C 2.264 177.630 175.328 0.063 0.000 1.062 353 H CA 1.182 57.261 56.048 0.052 0.000 1.350 353 H CB -0.291 29.488 29.762 0.027 0.000 1.403 353 H HN 0.411 nan 8.280 nan 0.000 0.533 354 A N 0.458 123.379 122.820 0.169 0.000 1.872 354 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 354 A C 2.197 179.849 177.584 0.113 0.000 1.187 354 A CA 1.183 53.292 52.037 0.121 0.000 0.614 354 A CB -0.678 18.363 19.000 0.069 0.000 0.826 354 A HN 0.334 nan 8.150 nan 0.000 0.442 355 L N -0.008 121.263 121.223 0.079 0.000 2.046 355 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 355 L C 2.649 179.542 176.870 0.039 0.000 1.077 355 L CA 2.170 57.038 54.840 0.046 0.000 0.747 355 L CB -0.827 41.247 42.059 0.025 0.000 0.896 355 L HN 0.346 nan 8.230 nan 0.000 0.432 356 A N -1.296 121.552 122.820 0.046 0.000 1.917 356 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 356 A C 2.298 179.908 177.584 0.042 0.000 1.182 356 A CA 2.046 54.100 52.037 0.028 0.000 0.633 356 A CB -1.085 17.917 19.000 0.003 0.000 0.819 356 A HN 0.738 nan 8.150 nan 0.000 0.448 357 H N -0.329 118.750 119.070 0.016 0.000 2.357 357 H HA 0.136 4.692 4.556 -0.000 0.000 0.301 357 H C 2.167 177.497 175.328 0.002 0.000 1.082 357 H CA 1.689 57.745 56.048 0.014 0.000 1.342 357 H CB -0.263 29.514 29.762 0.025 0.000 1.389 357 H HN 0.383 nan 8.280 nan 0.000 0.511 358 A N 0.581 123.375 122.820 -0.043 0.000 1.933 358 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 358 A C 2.449 179.964 177.584 -0.115 0.000 1.175 358 A CA 1.458 53.447 52.037 -0.081 0.000 0.628 358 A CB -0.803 18.194 19.000 -0.004 0.000 0.814 358 A HN 0.488 nan 8.150 nan 0.000 0.444 359 L N -0.929 120.241 121.223 -0.088 0.000 2.093 359 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 359 L C 2.614 179.418 176.870 -0.109 0.000 1.085 359 L CA 1.754 56.544 54.840 -0.083 0.000 0.755 359 L CB -0.408 41.618 42.059 -0.054 0.000 0.904 359 L HN 0.448 nan 8.230 nan 0.000 0.435 360 K N 0.391 120.700 120.400 -0.152 0.000 2.057 360 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 360 K C 2.207 178.693 176.600 -0.190 0.000 1.050 360 K CA 1.236 57.426 56.287 -0.162 0.000 0.935 360 K CB 0.003 32.397 32.500 -0.176 0.000 0.715 360 K HN 0.171 nan 8.250 nan 0.000 0.439 361 M N 0.396 119.826 119.600 -0.283 0.000 2.108 361 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 361 M C 2.395 178.625 176.300 -0.118 0.000 1.066 361 M CA 1.677 56.852 55.300 -0.207 0.000 1.107 361 M CB -0.210 32.261 32.600 -0.214 0.000 1.356 361 M HN 0.316 nan 8.290 nan 0.000 0.406 362 M N 0.254 119.790 119.600 -0.108 0.000 2.062 362 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 362 M C 2.184 178.443 176.300 -0.068 0.000 1.076 362 M CA 1.875 57.128 55.300 -0.078 0.000 1.122 362 M CB -0.174 32.380 32.600 -0.076 0.000 1.312 362 M HN 0.070 nan 8.290 nan 0.000 0.412 363 R N 0.147 120.604 120.500 -0.071 0.000 2.105 363 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 363 R C 1.994 178.265 176.300 -0.048 0.000 1.135 363 R CA 1.949 58.014 56.100 -0.058 0.000 0.967 363 R CB -0.480 29.786 30.300 -0.056 0.000 0.861 363 R HN 0.601 nan 8.270 nan 0.000 0.442 364 E N 0.430 120.598 120.200 -0.054 0.000 2.150 364 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 364 E C 0.273 176.852 176.600 -0.035 0.000 0.985 364 E CA 0.826 57.202 56.400 -0.041 0.000 0.814 364 E CB 0.233 29.907 29.700 -0.043 0.000 0.752 364 E HN 0.406 nan 8.360 nan 0.000 0.466 365 Q N 0.023 119.799 119.800 -0.040 0.000 3.300 365 Q HA 0.131 4.471 4.340 -0.000 0.000 0.271 365 Q C -2.177 173.802 176.000 -0.034 0.000 0.926 365 Q CA -1.208 54.576 55.803 -0.032 0.000 0.788 365 Q CB 1.385 30.105 28.738 -0.030 0.000 1.385 365 Q HN 0.071 nan 8.270 nan 0.000 0.424 366 P HA -0.174 nan 4.420 nan 0.000 0.223 366 P C 0.335 177.617 177.300 -0.029 0.000 1.144 366 P CA 1.222 64.301 63.100 -0.035 0.000 0.783 366 P CB 0.532 32.212 31.700 -0.034 0.000 0.771 367 E N -0.321 119.864 120.200 -0.024 0.000 2.474 367 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 367 E C 0.767 177.356 176.600 -0.019 0.000 1.039 367 E CA -0.077 56.311 56.400 -0.020 0.000 0.881 367 E CB 0.064 29.754 29.700 -0.017 0.000 0.970 367 E HN 0.363 nan 8.360 nan 0.000 0.486 368 K N 2.136 122.522 120.400 -0.022 0.000 2.339 368 K HA 0.045 4.365 4.320 -0.000 0.000 0.286 368 K C -0.109 176.479 176.600 -0.020 0.000 1.050 368 K CA -0.085 56.190 56.287 -0.021 0.000 0.956 368 K CB 0.620 33.105 32.500 -0.024 0.000 0.990 368 K HN -0.130 nan 8.250 nan 0.000 0.475 369 E N 4.817 125.007 120.200 -0.016 0.000 2.180 369 E HA -0.002 4.348 4.350 -0.000 0.000 0.283 369 E C -1.152 175.440 176.600 -0.013 0.000 1.061 369 E CA -0.233 56.160 56.400 -0.013 0.000 0.861 369 E CB 0.589 30.284 29.700 -0.009 0.000 1.056 369 E HN 0.574 nan 8.360 nan 0.000 0.407 370 Q N 4.133 123.926 119.800 -0.012 0.000 2.309 370 Q HA 0.365 4.705 4.340 -0.000 0.000 0.273 370 Q C -1.353 174.647 176.000 0.001 0.000 1.040 370 Q CA -0.851 54.944 55.803 -0.012 0.000 0.834 370 Q CB 1.397 30.122 28.738 -0.022 0.000 1.345 370 Q HN 0.492 nan 8.270 nan 0.000 0.414 371 L N 4.504 125.730 121.223 0.005 0.000 2.264 371 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 371 L C -1.406 175.474 176.870 0.017 0.000 1.039 371 L CA -0.654 54.206 54.840 0.034 0.000 0.829 371 L CB 0.644 42.717 42.059 0.024 0.000 1.211 371 L HN 0.665 nan 8.230 nan 0.000 0.427 372 L N 5.036 126.287 121.223 0.046 0.000 2.334 372 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 372 L C -0.695 176.217 176.870 0.071 0.000 1.013 372 L CA -0.958 53.898 54.840 0.027 0.000 0.816 372 L CB 2.271 44.339 42.059 0.014 0.000 1.278 372 L HN 0.196 nan 8.230 nan 0.000 0.431 373 V N 2.765 122.698 119.914 0.031 0.000 2.443 373 V HA 0.376 4.496 4.120 -0.000 0.000 0.293 373 V C -0.259 175.868 176.094 0.055 0.000 1.021 373 V CA -0.596 61.741 62.300 0.060 0.000 0.848 373 V CB 2.227 34.057 31.823 0.012 0.000 0.998 373 V HN 0.424 nan 8.190 nan 0.000 0.424 374 V N 3.981 123.936 119.914 0.068 0.000 2.427 374 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 374 V C 0.206 176.330 176.094 0.050 0.000 1.034 374 V CA -0.682 61.652 62.300 0.056 0.000 0.893 374 V CB 1.905 33.756 31.823 0.046 0.000 0.982 374 V HN 0.879 nan 8.190 nan 0.000 0.452 375 N N 4.908 123.628 118.700 0.033 0.000 2.402 375 N HA 0.106 4.846 4.740 -0.000 0.000 0.252 375 N C -0.450 175.057 175.510 -0.005 0.000 1.118 375 N CA -0.253 52.802 53.050 0.009 0.000 0.945 375 N CB 0.527 38.992 38.487 -0.036 0.000 1.147 375 N HN 0.502 nan 8.380 nan 0.000 0.495 376 L N 4.101 125.331 121.223 0.011 0.000 2.387 376 L HA 0.099 4.439 4.340 -0.000 0.000 0.267 376 L C 1.309 178.185 176.870 0.011 0.000 1.197 376 L CA 0.315 55.162 54.840 0.011 0.000 1.070 376 L CB -0.879 41.187 42.059 0.013 0.000 1.349 376 L HN 0.689 nan 8.230 nan 0.000 0.422 377 S N 1.522 117.213 115.700 -0.014 0.000 2.440 377 S HA 0.027 4.497 4.470 -0.000 0.000 0.238 377 S C 0.887 175.561 174.600 0.123 0.000 1.010 377 S CA 0.508 58.704 58.200 -0.007 0.000 0.972 377 S CB 0.025 63.123 63.200 -0.170 0.000 0.774 377 S HN 0.666 nan 8.310 nan 0.000 0.501 378 G N 0.601 109.449 108.800 0.080 0.000 2.601 378 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 378 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 378 G C -1.389 173.538 174.900 0.044 0.000 1.456 378 G CA -1.334 43.811 45.100 0.075 0.000 0.804 378 G HN 0.462 nan 8.290 nan 0.000 0.499 379 R N -0.740 119.777 120.500 0.027 0.000 2.500 379 R HA 0.631 4.970 4.340 -0.000 0.000 0.275 379 R C 0.752 177.075 176.300 0.038 0.000 1.051 379 R CA -0.148 55.959 56.100 0.010 0.000 1.088 379 R CB 1.439 31.733 30.300 -0.010 0.000 1.063 379 R HN 0.670 nan 8.270 nan 0.000 0.511 380 G N 0.561 109.389 108.800 0.047 0.000 3.448 380 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.261 380 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.261 380 G C 0.334 175.306 174.900 0.119 0.000 1.173 380 G CA -0.320 44.875 45.100 0.159 0.000 0.835 380 G HN 0.729 nan 8.290 nan 0.000 0.534 381 D N 1.908 122.322 120.400 0.023 0.000 2.123 381 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 381 D C 2.401 178.651 176.300 -0.085 0.000 0.992 381 D CA 1.231 55.208 54.000 -0.038 0.000 0.833 381 D CB 0.131 40.902 40.800 -0.048 0.000 0.954 381 D HN 0.583 nan 8.370 nan 0.000 0.455 382 K N 0.620 121.001 120.400 -0.032 0.000 2.280 382 K HA -0.121 4.198 4.320 -0.000 0.000 0.202 382 K C 0.831 177.414 176.600 -0.029 0.000 1.047 382 K CA 1.168 57.439 56.287 -0.026 0.000 0.942 382 K CB 0.110 32.622 32.500 0.021 0.000 0.739 382 K HN 0.012 nan 8.250 nan 0.000 0.457 383 D N 1.513 121.912 120.400 -0.002 0.000 2.349 383 D HA 0.057 4.697 4.640 -0.000 0.000 0.214 383 D C 1.896 178.146 176.300 -0.084 0.000 1.063 383 D CA 0.265 54.253 54.000 -0.020 0.000 0.847 383 D CB 0.100 40.904 40.800 0.006 0.000 0.933 383 D HN 0.444 nan 8.370 nan 0.000 0.513 384 I N -1.972 118.528 120.570 -0.117 0.000 2.264 384 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 384 I C 1.889 177.988 176.117 -0.031 0.000 1.111 384 I CA 1.188 62.417 61.300 -0.118 0.000 1.382 384 I CB -0.622 37.249 38.000 -0.215 0.000 1.060 384 I HN -0.256 nan 8.210 nan 0.000 0.418 385 F N 2.315 122.309 119.950 0.075 0.000 2.060 385 F HA -0.120 4.407 4.527 -0.000 0.000 0.295 385 F C 2.862 178.696 175.800 0.058 0.000 1.120 385 F CA 1.701 59.755 58.000 0.091 0.000 1.205 385 F CB -1.736 37.299 39.000 0.059 0.000 0.986 385 F HN 0.031 nan 8.300 nan 0.000 0.470 386 T N 0.381 115.052 114.554 0.195 0.000 2.624 386 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 386 T C 2.289 177.001 174.700 0.020 0.000 1.041 386 T CA 1.941 64.088 62.100 0.078 0.000 1.159 386 T CB -0.795 68.083 68.868 0.017 0.000 0.863 386 T HN 0.043 nan 8.240 nan 0.000 0.434 387 V N 0.916 120.783 119.914 -0.079 0.000 2.407 387 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 387 V C 2.361 178.484 176.094 0.048 0.000 1.055 387 V CA 1.833 64.047 62.300 -0.144 0.000 1.049 387 V CB -0.736 30.837 31.823 -0.417 0.000 0.662 387 V HN 0.531 nan 8.190 nan 0.000 0.455 388 H N 0.471 119.543 119.070 0.003 0.000 2.457 388 H HA -0.099 4.457 4.556 -0.000 0.000 0.294 388 H C 1.945 177.302 175.328 0.049 0.000 1.064 388 H CA 1.471 57.551 56.048 0.054 0.000 1.330 388 H CB -0.219 29.618 29.762 0.124 0.000 1.395 388 H HN 0.410 nan 8.280 nan 0.000 0.541 389 D N -0.391 120.067 120.400 0.097 0.000 2.234 389 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 389 D C 2.095 178.407 176.300 0.021 0.000 0.962 389 D CA 0.443 54.447 54.000 0.007 0.000 0.855 389 D CB 0.210 41.023 40.800 0.021 0.000 0.951 389 D HN 0.375 nan 8.370 nan 0.000 0.500 390 I N 0.310 120.906 120.570 0.043 0.000 2.716 390 I HA 0.064 4.233 4.170 -0.000 0.000 0.259 390 I C 0.903 177.049 176.117 0.049 0.000 1.172 390 I CA 0.617 61.938 61.300 0.036 0.000 1.478 390 I CB -0.562 37.450 38.000 0.021 0.000 1.104 390 I HN -0.033 nan 8.210 nan 0.000 0.439 391 L N 0.000 121.277 121.223 0.090 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 391 L CA 0.000 54.914 54.840 0.123 0.000 0.813 391 L CB 0.000 42.109 42.059 0.084 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502