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 3f5m_1_B DATA FIRST_RESID 8 DATA SEQUENCE RVTSKLVKAH RAMLNSVTQE DLKVDRLPGA DYPNPSKKXX XXXXXXDKTD DATA SEQUENCE YIMYNPRPRD XXSSENPVSV SPLLCELAAA RSRIHFNPTE TTIGIVTCGG DATA SEQUENCE ICPGLNDVIR SITLTGINVY NVKRVIGFRF GYWGLSKKGS QTAIELHRGR DATA SEQUENCE VTNIHHYGGT ILGSSRGPQD PKEMVDTLER LGVNILFTVG GDGTQRGALV DATA SEQUENCE ISQEAKRRGV DISVFGVPKT IDNDLSFSHR TFGFQTAVEK AVQAIRAAYA DATA SEQUENCE EAVSANYGVG VVKLMGRDSG FIAAQAAVAS AQANICLVPE NPISEQEVMS DATA SEQUENCE LLERRFCHSR SCVIIVAEGF GQDWGRXXXX YDASGNKKLI DIGVILTEKV DATA SEQUENCE KAFLKANKSR YPDSTVKYID PSYMIRACPP SANDALFCAT LATLAVHEAM DATA SEQUENCE AGATGCIIAM RHNNYILVPI KVATSVRRVL DLRGQLWRQV REITVDLGSD DATA SEQUENCE VRLARKLEIR RELEAINRNR DRLHEE 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.313 176.300 0.021 0.000 0.893 8 R CA 0.000 56.111 56.100 0.018 0.000 0.921 8 R CB 0.000 30.314 30.300 0.024 0.000 0.687 9 V N -1.089 118.832 119.914 0.012 0.000 3.566 9 V HA 0.237 4.357 4.120 -0.001 0.000 0.301 9 V C 1.651 177.767 176.094 0.038 0.000 1.105 9 V CA 0.696 62.999 62.300 0.006 0.000 1.142 9 V CB 0.691 32.502 31.823 -0.020 0.000 1.107 9 V HN 0.521 nan 8.190 nan 0.000 0.481 10 T N -2.458 112.125 114.554 0.048 0.000 3.069 10 T HA 0.252 4.602 4.350 -0.001 0.000 0.252 10 T C 0.718 175.539 174.700 0.201 0.000 1.053 10 T CA 0.435 62.608 62.100 0.122 0.000 0.964 10 T CB -0.273 68.681 68.868 0.143 0.000 1.005 10 T HN 1.305 nan 8.240 nan 0.000 0.532 11 S N 0.063 115.856 115.700 0.155 0.000 2.739 11 S HA 0.753 5.223 4.470 -0.001 0.000 0.306 11 S C -0.820 173.852 174.600 0.120 0.000 1.115 11 S CA -0.784 57.554 58.200 0.230 0.000 0.985 11 S CB 2.324 65.618 63.200 0.157 0.000 1.133 11 S HN 0.524 nan 8.310 nan 0.000 0.541 12 K N 0.568 121.040 120.400 0.120 0.000 2.557 12 K HA 0.452 4.772 4.320 -0.001 0.000 0.261 12 K C -1.762 174.872 176.600 0.057 0.000 0.932 12 K CA -0.810 55.512 56.287 0.058 0.000 0.829 12 K CB 1.100 33.614 32.500 0.024 0.000 1.358 12 K HN 0.535 nan 8.250 nan 0.000 0.430 13 L N 2.694 123.938 121.223 0.036 0.000 2.399 13 L HA 0.643 4.983 4.340 -0.001 0.000 0.265 13 L C -0.235 176.648 176.870 0.021 0.000 1.089 13 L CA -0.756 54.103 54.840 0.032 0.000 0.802 13 L CB 1.379 43.449 42.059 0.020 0.000 1.180 13 L HN 0.546 nan 8.230 nan 0.000 0.454 14 V N 0.872 120.799 119.914 0.023 0.000 3.147 14 V HA 0.257 4.376 4.120 -0.001 0.000 0.299 14 V C -0.295 175.802 176.094 0.004 0.000 1.302 14 V CA -1.204 61.097 62.300 0.001 0.000 1.015 14 V CB 2.860 34.674 31.823 -0.014 0.000 1.086 14 V HN 0.737 nan 8.190 nan 0.000 0.437 15 K N 2.338 122.726 120.400 -0.021 0.000 2.401 15 K HA 0.616 4.936 4.320 -0.001 0.000 0.278 15 K C 0.156 176.739 176.600 -0.029 0.000 1.018 15 K CA 0.187 56.465 56.287 -0.015 0.000 0.981 15 K CB 1.077 33.560 32.500 -0.029 0.000 0.933 15 K HN 0.937 nan 8.250 nan 0.000 0.477 16 A N 3.330 126.167 122.820 0.028 0.000 2.407 16 A HA 0.108 4.428 4.320 -0.001 0.000 0.248 16 A C 0.147 177.775 177.584 0.073 0.000 1.082 16 A CA -0.198 51.895 52.037 0.093 0.000 0.785 16 A CB 0.069 19.139 19.000 0.117 0.000 1.020 16 A HN 0.981 nan 8.150 nan 0.000 0.489 17 H N 0.395 119.478 119.070 0.022 0.000 2.489 17 H HA -0.048 4.508 4.556 -0.001 0.000 0.295 17 H C 1.057 176.400 175.328 0.025 0.000 1.082 17 H CA 1.929 57.989 56.048 0.021 0.000 1.295 17 H CB 0.067 29.842 29.762 0.022 0.000 1.380 17 H HN 0.554 nan 8.280 nan 0.000 0.548 18 R N 0.212 120.803 120.500 0.151 0.000 2.711 18 R HA 0.434 4.774 4.340 -0.001 0.000 0.350 18 R C -0.777 175.561 176.300 0.064 0.000 1.146 18 R CA -0.054 56.101 56.100 0.093 0.000 1.190 18 R CB 0.299 30.651 30.300 0.087 0.000 1.312 18 R HN 0.231 nan 8.270 nan 0.000 0.635 19 A N 0.666 123.518 122.820 0.053 0.000 2.531 19 A HA 0.079 4.398 4.320 -0.001 0.000 0.236 19 A C 0.990 178.590 177.584 0.026 0.000 1.062 19 A CA 0.285 52.345 52.037 0.039 0.000 0.760 19 A CB 0.227 19.246 19.000 0.030 0.000 0.995 19 A HN 0.561 nan 8.150 nan 0.000 0.501 20 M N 1.209 120.821 119.600 0.019 0.000 2.466 20 M HA 0.175 4.654 4.480 -0.001 0.000 0.265 20 M C -0.152 176.150 176.300 0.002 0.000 1.122 20 M CA 0.963 56.268 55.300 0.008 0.000 1.157 20 M CB -0.110 32.491 32.600 0.001 0.000 1.352 20 M HN 0.565 nan 8.290 nan 0.000 0.464 21 L N -0.284 120.941 121.223 0.003 0.000 2.334 21 L HA 0.332 4.671 4.340 -0.001 0.000 0.276 21 L C 0.380 177.254 176.870 0.007 0.000 1.014 21 L CA -0.317 54.523 54.840 0.000 0.000 0.815 21 L CB 1.574 43.629 42.059 -0.006 0.000 1.268 21 L HN 0.137 nan 8.230 nan 0.000 0.428 22 N N -0.378 118.324 118.700 0.004 0.000 2.388 22 N HA 0.019 4.758 4.740 -0.001 0.000 0.176 22 N C 0.074 175.587 175.510 0.005 0.000 1.062 22 N CA 0.013 53.066 53.050 0.005 0.000 0.895 22 N CB 0.733 39.221 38.487 0.002 0.000 1.018 22 N HN 0.502 nan 8.380 nan 0.000 0.456 23 S N -0.027 115.675 115.700 0.002 0.000 2.595 23 S HA 0.560 5.029 4.470 -0.001 0.000 0.281 23 S C -1.303 173.296 174.600 -0.002 0.000 1.117 23 S CA -0.587 57.614 58.200 0.001 0.000 0.873 23 S CB 1.641 64.840 63.200 -0.002 0.000 1.108 23 S HN -0.204 nan 8.310 nan 0.000 0.477 24 V N 3.274 123.187 119.914 -0.003 0.000 2.487 24 V HA 0.684 4.804 4.120 -0.001 0.000 0.298 24 V C 0.313 176.395 176.094 -0.020 0.000 1.028 24 V CA -0.470 61.824 62.300 -0.010 0.000 0.860 24 V CB 1.415 33.245 31.823 0.012 0.000 0.991 24 V HN 1.046 nan 8.190 nan 0.000 0.427 25 T N 1.072 115.611 114.554 -0.025 0.000 2.926 25 T HA 0.394 4.743 4.350 -0.001 0.000 0.289 25 T C 0.588 175.273 174.700 -0.025 0.000 1.054 25 T CA -0.487 61.599 62.100 -0.022 0.000 1.015 25 T CB 1.914 70.771 68.868 -0.018 0.000 1.167 25 T HN 0.326 nan 8.240 nan 0.000 0.526 26 Q N 0.169 119.957 119.800 -0.019 0.000 2.181 26 Q HA -0.114 4.226 4.340 -0.001 0.000 0.205 26 Q C 1.936 177.927 176.000 -0.014 0.000 0.980 26 Q CA 2.036 57.830 55.803 -0.016 0.000 0.862 26 Q CB -0.500 28.224 28.738 -0.023 0.000 0.905 26 Q HN 0.834 nan 8.270 nan 0.000 0.429 27 E N 0.066 120.256 120.200 -0.017 0.000 2.072 27 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 27 E C 1.382 177.968 176.600 -0.023 0.000 0.982 27 E CA 1.330 57.721 56.400 -0.014 0.000 0.803 27 E CB -0.178 29.514 29.700 -0.015 0.000 0.755 27 E HN 0.400 nan 8.360 nan 0.000 0.453 28 D N -0.206 120.173 120.400 -0.034 0.000 2.172 28 D HA -0.181 4.459 4.640 -0.001 0.000 0.196 28 D C 1.475 177.729 176.300 -0.076 0.000 0.999 28 D CA 0.820 54.788 54.000 -0.053 0.000 0.856 28 D CB 0.011 40.778 40.800 -0.056 0.000 0.934 28 D HN 0.183 nan 8.370 nan 0.000 0.453 29 L N 0.581 121.764 121.223 -0.066 0.000 2.492 29 L HA 0.043 4.383 4.340 -0.001 0.000 0.223 29 L C 0.657 177.514 176.870 -0.021 0.000 1.132 29 L CA 0.712 55.505 54.840 -0.078 0.000 0.850 29 L CB -0.242 41.791 42.059 -0.042 0.000 0.966 29 L HN -0.176 nan 8.230 nan 0.000 0.454 30 K N -0.293 120.109 120.400 0.004 0.000 2.368 30 K HA 0.218 4.538 4.320 -0.001 0.000 0.282 30 K C -0.398 176.200 176.600 -0.002 0.000 1.035 30 K CA -0.305 56.004 56.287 0.036 0.000 0.973 30 K CB 1.294 33.819 32.500 0.042 0.000 0.957 30 K HN -0.206 nan 8.250 nan 0.000 0.474 31 V N 3.321 123.237 119.914 0.004 0.000 2.498 31 V HA -0.015 4.104 4.120 -0.001 0.000 0.279 31 V C 0.194 176.276 176.094 -0.020 0.000 1.048 31 V CA -0.508 61.777 62.300 -0.025 0.000 0.967 31 V CB 1.249 33.057 31.823 -0.023 0.000 0.988 31 V HN 0.725 nan 8.190 nan 0.000 0.473 32 D N 4.636 125.014 120.400 -0.037 0.000 2.414 32 D HA 0.207 4.847 4.640 -0.001 0.000 0.242 32 D C -0.085 176.192 176.300 -0.038 0.000 1.129 32 D CA 0.131 54.108 54.000 -0.037 0.000 0.885 32 D CB 0.510 41.282 40.800 -0.047 0.000 1.198 32 D HN 0.364 nan 8.370 nan 0.000 0.437 33 R N 3.125 123.596 120.500 -0.048 0.000 2.575 33 R HA 0.269 4.608 4.340 -0.001 0.000 0.293 33 R C -0.807 175.411 176.300 -0.136 0.000 0.983 33 R CA -1.134 54.920 56.100 -0.077 0.000 0.887 33 R CB 1.225 31.498 30.300 -0.045 0.000 1.184 33 R HN 0.382 nan 8.270 nan 0.000 0.445 34 L N 4.892 125.952 121.223 -0.272 0.000 2.559 34 L HA 0.029 4.368 4.340 -0.001 0.000 0.282 34 L C -1.626 175.097 176.870 -0.246 0.000 1.232 34 L CA -1.073 53.518 54.840 -0.414 0.000 0.885 34 L CB -0.449 40.953 42.059 -1.096 0.000 1.131 34 L HN 0.362 nan 8.230 nan 0.000 0.498 35 P HA 0.145 nan 4.420 nan 0.000 0.260 35 P C 0.257 177.641 177.300 0.140 0.000 1.185 35 P CA 0.488 63.608 63.100 0.033 0.000 0.763 35 P CB 0.353 32.074 31.700 0.036 0.000 0.776 36 G N 2.227 111.084 108.800 0.095 0.000 2.716 36 G HA2 0.254 4.214 3.960 -0.001 0.000 0.686 36 G HA3 0.254 4.214 3.960 -0.001 0.000 0.686 36 G C -0.758 174.206 174.900 0.107 0.000 1.337 36 G CA -0.345 44.799 45.100 0.073 0.000 0.829 36 G HN 0.751 nan 8.290 nan 0.000 0.599 37 A N 1.031 123.867 122.820 0.026 0.000 3.007 37 A HA 0.676 4.996 4.320 -0.001 0.000 0.314 37 A C 0.353 177.923 177.584 -0.024 0.000 1.153 37 A CA 0.478 52.538 52.037 0.039 0.000 0.780 37 A CB 0.720 19.760 19.000 0.067 0.000 1.258 37 A HN 0.542 nan 8.150 nan 0.000 0.460 38 D N 0.063 120.387 120.400 -0.125 0.000 2.355 38 D HA 0.110 4.750 4.640 -0.001 0.000 0.206 38 D C -0.143 175.955 176.300 -0.337 0.000 1.010 38 D CA 1.091 54.918 54.000 -0.288 0.000 0.875 38 D CB 0.216 40.733 40.800 -0.470 0.000 0.966 38 D HN 0.642 nan 8.370 nan 0.000 0.512 39 Y N 0.986 121.279 120.300 -0.012 0.000 2.335 39 Y HA 0.361 4.910 4.550 -0.001 0.000 0.323 39 Y C -1.933 173.991 175.900 0.039 0.000 1.224 39 Y CA -2.377 55.733 58.100 0.017 0.000 1.241 39 Y CB 0.396 38.876 38.460 0.034 0.000 1.235 39 Y HN -0.208 nan 8.280 nan 0.000 0.492 40 P HA 0.083 nan 4.420 nan 0.000 0.279 40 P C -0.915 176.473 177.300 0.147 0.000 1.252 40 P CA -0.675 62.500 63.100 0.125 0.000 0.811 40 P CB 0.718 32.466 31.700 0.081 0.000 1.035 41 N N 2.210 120.977 118.700 0.112 0.000 2.420 41 N HA 0.171 4.911 4.740 -0.001 0.000 0.249 41 N C -1.768 173.746 175.510 0.005 0.000 1.033 41 N CA -2.318 50.797 53.050 0.109 0.000 0.944 41 N CB 0.234 38.786 38.487 0.108 0.000 1.113 41 N HN 0.118 nan 8.380 nan 0.000 0.502 42 P HA -0.143 nan 4.420 nan 0.000 0.217 42 P C 1.402 178.619 177.300 -0.139 0.000 1.148 42 P CA 0.950 64.000 63.100 -0.083 0.000 0.828 42 P CB 0.330 31.967 31.700 -0.106 0.000 0.783 43 S N -0.471 115.083 115.700 -0.244 0.000 2.359 43 S HA -0.134 4.336 4.470 -0.001 0.000 0.224 43 S C 1.265 175.797 174.600 -0.113 0.000 1.035 43 S CA 1.191 59.266 58.200 -0.209 0.000 1.018 43 S CB -0.703 62.339 63.200 -0.264 0.000 0.876 43 S HN 0.034 nan 8.310 nan 0.000 0.448 44 K N 1.891 122.239 120.400 -0.087 0.000 3.129 44 K HA 0.198 4.517 4.320 -0.001 0.000 0.241 44 K C 0.052 176.632 176.600 -0.033 0.000 1.239 44 K CA -0.175 56.079 56.287 -0.055 0.000 1.239 44 K CB 0.332 32.805 32.500 -0.046 0.000 1.347 44 K HN 0.264 nan 8.250 nan 0.000 0.435 55 K N 0.149 120.563 120.400 0.024 0.000 2.685 55 K HA 0.357 4.677 4.320 -0.001 0.000 0.290 55 K C -0.717 175.894 176.600 0.019 0.000 1.018 55 K CA -0.737 55.569 56.287 0.032 0.000 0.860 55 K CB 1.008 33.538 32.500 0.050 0.000 1.498 55 K HN -0.134 nan 8.250 nan 0.000 0.390 56 T N -0.216 114.345 114.554 0.011 0.000 2.870 56 T HA 0.228 4.578 4.350 -0.001 0.000 0.300 56 T C -0.351 174.284 174.700 -0.109 0.000 0.989 56 T CA -0.380 61.662 62.100 -0.098 0.000 1.139 56 T CB 0.334 69.086 68.868 -0.193 0.000 0.920 56 T HN 0.430 nan 8.240 nan 0.000 0.537 57 D N 2.054 122.355 120.400 -0.166 0.000 2.217 57 D HA 0.420 5.059 4.640 -0.001 0.000 0.248 57 D C -0.418 175.744 176.300 -0.230 0.000 1.008 57 D CA -0.168 53.804 54.000 -0.047 0.000 0.914 57 D CB 1.105 41.912 40.800 0.011 0.000 1.182 57 D HN 0.657 nan 8.370 nan 0.000 0.451 58 Y N -0.468 119.870 120.300 0.063 0.000 2.662 58 Y HA 0.599 5.149 4.550 -0.001 0.000 0.335 58 Y C -0.088 175.859 175.900 0.080 0.000 1.066 58 Y CA -1.096 57.048 58.100 0.074 0.000 1.116 58 Y CB 2.379 40.880 38.460 0.068 0.000 1.308 58 Y HN 0.143 nan 8.280 nan 0.000 0.502 59 I N 1.380 122.118 120.570 0.280 0.000 2.722 59 I HA 0.363 4.532 4.170 -0.001 0.000 0.295 59 I C -1.251 174.989 176.117 0.205 0.000 1.161 59 I CA -1.033 60.385 61.300 0.196 0.000 1.032 59 I CB 1.825 39.925 38.000 0.166 0.000 1.244 59 I HN 0.619 nan 8.210 nan 0.000 0.421 60 M N 5.987 125.672 119.600 0.143 0.000 2.238 60 M HA 0.021 4.501 4.480 -0.001 0.000 0.350 60 M C 0.495 176.906 176.300 0.186 0.000 1.321 60 M CA 0.420 55.805 55.300 0.141 0.000 1.097 60 M CB 0.416 33.056 32.600 0.065 0.000 1.713 60 M HN 0.644 nan 8.290 nan 0.000 0.455 61 Y N 3.010 123.391 120.300 0.134 0.000 2.207 61 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 61 Y C 0.621 176.608 175.900 0.145 0.000 1.156 61 Y CA 1.507 59.703 58.100 0.159 0.000 1.182 61 Y CB 0.210 38.764 38.460 0.156 0.000 0.979 61 Y HN 0.658 nan 8.280 nan 0.000 0.521 62 N N -0.091 118.600 118.700 -0.016 0.000 2.480 62 N HA 0.241 4.980 4.740 -0.001 0.000 0.289 62 N C -2.834 172.624 175.510 -0.087 0.000 1.073 62 N CA -2.348 50.628 53.050 -0.124 0.000 0.885 62 N CB 1.870 40.329 38.487 -0.046 0.000 1.421 62 N HN -0.103 nan 8.380 nan 0.000 0.503 63 P HA 0.236 nan 4.420 nan 0.000 0.257 63 P C -0.329 176.913 177.300 -0.096 0.000 1.325 63 P CA 0.123 63.130 63.100 -0.155 0.000 0.850 63 P CB 0.200 31.733 31.700 -0.278 0.000 1.324 64 R N 1.485 121.944 120.500 -0.069 0.000 2.357 64 R HA 0.387 4.726 4.340 -0.001 0.000 0.296 64 R C -2.315 173.974 176.300 -0.019 0.000 1.052 64 R CA -1.794 54.283 56.100 -0.039 0.000 0.988 64 R CB 0.106 30.390 30.300 -0.028 0.000 1.025 64 R HN 0.075 nan 8.270 nan 0.000 0.469 65 P HA 0.225 nan 4.420 nan 0.000 0.284 65 P C -0.845 176.456 177.300 0.001 0.000 1.258 65 P CA -0.645 62.452 63.100 -0.005 0.000 0.824 65 P CB 1.100 32.796 31.700 -0.007 0.000 1.038 66 R N 0.583 121.086 120.500 0.005 0.000 2.601 66 R HA 0.360 4.700 4.340 -0.001 0.000 0.220 66 R C -0.539 175.764 176.300 0.005 0.000 1.329 66 R CA -0.158 55.946 56.100 0.007 0.000 1.043 66 R CB 0.064 30.370 30.300 0.010 0.000 1.807 66 R HN 0.540 nan 8.270 nan 0.000 0.537 71 S N 2.067 117.768 115.700 0.001 0.000 3.368 71 S HA -0.199 4.271 4.470 -0.001 0.000 0.632 71 S C 0.008 174.609 174.600 0.002 0.000 2.690 71 S CA 1.148 59.349 58.200 0.002 0.000 3.124 71 S CB -2.433 60.769 63.200 0.002 0.000 0.317 71 S HN 2.210 nan 8.310 nan 0.000 1.617 72 E N 2.376 122.578 120.200 0.003 0.000 2.422 72 E HA 0.367 4.716 4.350 -0.001 0.000 0.260 72 E C 0.294 176.896 176.600 0.003 0.000 1.108 72 E CA -0.093 56.309 56.400 0.003 0.000 0.943 72 E CB -0.220 29.482 29.700 0.003 0.000 0.961 72 E HN 0.621 nan 8.360 nan 0.000 0.443 73 N N 2.496 121.198 118.700 0.004 0.000 2.293 73 N HA -0.010 4.730 4.740 -0.001 0.000 0.253 73 N C -2.128 173.384 175.510 0.003 0.000 1.248 73 N CA -0.789 52.264 53.050 0.004 0.000 0.845 73 N CB 0.018 38.508 38.487 0.006 0.000 1.073 73 N HN 0.441 nan 8.380 nan 0.000 0.464 74 P HA 0.033 nan 4.420 nan 0.000 0.266 74 P C -0.772 176.530 177.300 0.003 0.000 1.195 74 P CA 0.026 63.126 63.100 0.001 0.000 0.768 74 P CB 0.684 32.382 31.700 -0.003 0.000 0.838 75 V N 2.432 122.348 119.914 0.004 0.000 2.495 75 V HA 0.266 4.386 4.120 -0.001 0.000 0.298 75 V C 0.572 176.671 176.094 0.010 0.000 1.031 75 V CA -0.610 61.695 62.300 0.007 0.000 0.871 75 V CB 1.660 33.488 31.823 0.008 0.000 0.988 75 V HN 0.633 nan 8.190 nan 0.000 0.432 76 S N 3.149 118.858 115.700 0.015 0.000 2.558 76 S HA 0.060 4.529 4.470 -0.001 0.000 0.288 76 S C 1.033 175.650 174.600 0.028 0.000 1.318 76 S CA -0.040 58.173 58.200 0.021 0.000 1.056 76 S CB 1.250 64.473 63.200 0.038 0.000 0.853 76 S HN 0.624 nan 8.310 nan 0.000 0.505 77 V N 3.888 123.819 119.914 0.029 0.000 3.444 77 V HA 0.107 4.227 4.120 -0.001 0.000 0.271 77 V C 0.864 176.991 176.094 0.054 0.000 1.188 77 V CA 1.511 63.832 62.300 0.034 0.000 1.168 77 V CB -0.311 31.529 31.823 0.028 0.000 0.810 77 V HN 0.814 nan 8.190 nan 0.000 0.500 78 S N -1.202 114.542 115.700 0.075 0.000 2.569 78 S HA 0.584 5.054 4.470 -0.001 0.000 0.280 78 S C -2.251 172.402 174.600 0.088 0.000 1.111 78 S CA -1.051 57.210 58.200 0.103 0.000 0.887 78 S CB 2.170 65.488 63.200 0.197 0.000 1.095 78 S HN 0.106 nan 8.310 nan 0.000 0.476 79 P HA 0.272 nan 4.420 nan 0.000 0.245 79 P C -0.268 177.062 177.300 0.052 0.000 1.206 79 P CA 0.142 63.268 63.100 0.043 0.000 0.781 79 P CB -0.040 31.672 31.700 0.021 0.000 0.994 80 L N 0.375 121.653 121.223 0.093 0.000 2.349 80 L HA 0.256 4.595 4.340 -0.001 0.000 0.275 80 L C 0.371 177.344 176.870 0.172 0.000 1.115 80 L CA -0.333 54.568 54.840 0.102 0.000 0.820 80 L CB 0.411 42.496 42.059 0.043 0.000 1.135 80 L HN -0.142 nan 8.230 nan 0.000 0.445 81 L N 2.362 123.667 121.223 0.138 0.000 2.342 81 L HA 0.563 4.903 4.340 -0.001 0.000 0.271 81 L C -0.841 176.202 176.870 0.288 0.000 1.008 81 L CA -0.609 54.349 54.840 0.196 0.000 0.818 81 L CB 2.333 44.427 42.059 0.059 0.000 1.296 81 L HN 0.642 nan 8.230 nan 0.000 0.427 82 C N 0.847 120.356 119.300 0.347 0.000 2.417 82 C HA 0.330 4.790 4.460 -0.001 0.000 0.324 82 C C 0.247 175.392 174.990 0.258 0.000 1.240 82 C CA -0.870 58.326 59.018 0.298 0.000 1.632 82 C CB 1.300 29.213 27.740 0.290 0.000 2.241 82 C HN 0.744 nan 8.230 nan 0.000 0.499 83 E N 1.814 122.086 120.200 0.119 0.000 2.344 83 E HA 0.289 4.639 4.350 -0.001 0.000 0.270 83 E C -0.947 175.617 176.600 -0.059 0.000 1.021 83 E CA -0.186 56.120 56.400 -0.157 0.000 0.887 83 E CB 0.520 30.117 29.700 -0.171 0.000 0.997 83 E HN 0.550 nan 8.360 nan 0.000 0.429 84 L N 3.664 124.827 121.223 -0.101 0.000 2.331 84 L HA 0.305 4.645 4.340 -0.001 0.000 0.278 84 L C 0.298 177.187 176.870 0.032 0.000 1.106 84 L CA -0.548 54.301 54.840 0.015 0.000 0.824 84 L CB 1.178 43.252 42.059 0.024 0.000 1.142 84 L HN 0.618 nan 8.230 nan 0.000 0.443 85 A N 3.474 126.361 122.820 0.111 0.000 2.401 85 A HA 0.757 5.076 4.320 -0.001 0.000 0.259 85 A C -0.002 177.638 177.584 0.092 0.000 1.103 85 A CA 0.164 52.276 52.037 0.126 0.000 0.789 85 A CB 0.536 19.651 19.000 0.192 0.000 1.035 85 A HN 0.863 nan 8.150 nan 0.000 0.491 86 A N 0.944 123.804 122.820 0.068 0.000 2.597 86 A HA 0.738 5.058 4.320 -0.001 0.000 0.292 86 A C -0.126 177.447 177.584 -0.019 0.000 1.057 86 A CA -0.098 51.954 52.037 0.025 0.000 0.674 86 A CB 0.145 19.147 19.000 0.004 0.000 1.278 86 A HN 2.453 nan 8.150 nan 0.000 0.416 87 A N 1.298 124.007 122.820 -0.185 0.000 2.462 87 A HA 0.595 4.915 4.320 -0.001 0.000 0.243 87 A C 0.160 177.654 177.584 -0.149 0.000 1.076 87 A CA 0.048 51.833 52.037 -0.421 0.000 0.773 87 A CB 0.018 18.496 19.000 -0.870 0.000 1.010 87 A HN 0.661 nan 8.150 nan 0.000 0.493 88 R N 2.146 122.616 120.500 -0.050 0.000 2.637 88 R HA 0.410 4.749 4.340 -0.001 0.000 0.291 88 R C 0.902 177.221 176.300 0.032 0.000 0.963 88 R CA -0.590 55.515 56.100 0.009 0.000 0.901 88 R CB 1.277 31.605 30.300 0.047 0.000 1.160 88 R HN 0.763 nan 8.270 nan 0.000 0.457 89 S N 1.521 117.234 115.700 0.023 0.000 2.359 89 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 89 S C 0.627 175.261 174.600 0.057 0.000 1.035 89 S CA 1.353 59.570 58.200 0.028 0.000 1.018 89 S CB 0.115 63.327 63.200 0.019 0.000 0.876 89 S HN 0.286 nan 8.310 nan 0.000 0.448 90 R N 0.870 121.409 120.500 0.064 0.000 2.589 90 R HA 0.584 4.923 4.340 -0.001 0.000 0.293 90 R C -0.183 176.188 176.300 0.119 0.000 0.963 90 R CA -0.376 55.775 56.100 0.085 0.000 0.905 90 R CB 1.274 31.607 30.300 0.054 0.000 1.144 90 R HN 0.370 nan 8.270 nan 0.000 0.459 91 I N -1.920 118.750 120.570 0.168 0.000 2.957 91 I HA 0.305 4.475 4.170 -0.001 0.000 0.310 91 I C 1.050 177.294 176.117 0.212 0.000 1.063 91 I CA -0.884 60.532 61.300 0.193 0.000 1.033 91 I CB 2.260 40.401 38.000 0.235 0.000 1.230 91 I HN 0.593 nan 8.210 nan 0.000 0.447 92 H N 2.298 121.391 119.070 0.039 0.000 2.418 92 H HA 0.281 4.837 4.556 -0.001 0.000 0.300 92 H C -0.245 175.023 175.328 -0.100 0.000 1.041 92 H CA 0.588 56.574 56.048 -0.103 0.000 1.364 92 H CB 0.294 29.830 29.762 -0.376 0.000 1.439 92 H HN 0.485 nan 8.280 nan 0.000 0.540 93 F N 1.885 121.896 119.950 0.102 0.000 2.379 93 F HA 0.186 4.713 4.527 -0.001 0.000 0.332 93 F C 1.103 176.669 175.800 -0.391 0.000 1.096 93 F CA -0.562 57.384 58.000 -0.089 0.000 1.105 93 F CB 0.508 39.498 39.000 -0.016 0.000 1.189 93 F HN 0.073 nan 8.300 nan 0.000 0.515 94 N N 4.105 122.485 118.700 -0.533 0.000 2.402 94 N HA 0.084 4.823 4.740 -0.001 0.000 0.259 94 N C -1.940 173.389 175.510 -0.301 0.000 1.167 94 N CA -1.347 51.145 53.050 -0.930 0.000 0.949 94 N CB 0.904 38.833 38.487 -0.930 0.000 1.212 94 N HN 0.198 nan 8.380 nan 0.000 0.493 95 P HA -0.232 nan 4.420 nan 0.000 0.216 95 P C 1.144 178.440 177.300 -0.008 0.000 1.167 95 P CA 2.105 65.217 63.100 0.020 0.000 0.933 95 P CB -0.154 31.615 31.700 0.115 0.000 0.793 96 T N -3.841 110.698 114.554 -0.025 0.000 3.163 96 T HA 0.001 4.350 4.350 -0.001 0.000 0.260 96 T C 1.060 175.743 174.700 -0.029 0.000 1.156 96 T CA 0.740 62.831 62.100 -0.015 0.000 1.072 96 T CB -0.439 68.426 68.868 -0.006 0.000 0.937 96 T HN 0.136 nan 8.240 nan 0.000 0.528 97 E N 1.167 121.335 120.200 -0.054 0.000 2.601 97 E HA 0.092 4.441 4.350 -0.001 0.000 0.219 97 E C 0.769 177.337 176.600 -0.054 0.000 0.964 97 E CA 0.085 56.457 56.400 -0.047 0.000 1.050 97 E CB 0.925 30.598 29.700 -0.046 0.000 1.068 97 E HN 0.624 nan 8.360 nan 0.000 0.496 98 T N 0.494 115.004 114.554 -0.074 0.000 2.884 98 T HA 0.251 4.600 4.350 -0.001 0.000 0.298 98 T C 0.140 174.768 174.700 -0.120 0.000 0.998 98 T CA -0.007 62.016 62.100 -0.128 0.000 1.124 98 T CB 1.165 69.908 68.868 -0.209 0.000 0.931 98 T HN -0.273 nan 8.240 nan 0.000 0.531 99 T N 5.595 120.066 114.554 -0.137 0.000 2.758 99 T HA 0.504 4.853 4.350 -0.001 0.000 0.285 99 T C 0.038 174.661 174.700 -0.129 0.000 0.981 99 T CA -0.484 61.555 62.100 -0.102 0.000 0.965 99 T CB 0.277 69.106 68.868 -0.064 0.000 0.927 99 T HN 0.614 nan 8.240 nan 0.000 0.448 100 I N 2.367 122.886 120.570 -0.085 0.000 2.437 100 I HA 0.608 4.778 4.170 -0.001 0.000 0.298 100 I C 0.837 176.958 176.117 0.008 0.000 0.984 100 I CA -0.627 60.647 61.300 -0.044 0.000 1.214 100 I CB 1.630 39.656 38.000 0.042 0.000 1.365 100 I HN 0.658 nan 8.210 nan 0.000 0.469 101 G N 6.406 115.249 108.800 0.073 0.000 2.495 101 G HA2 0.802 4.761 3.960 -0.001 0.000 0.318 101 G HA3 0.802 4.761 3.960 -0.001 0.000 0.318 101 G C -1.004 174.047 174.900 0.252 0.000 1.257 101 G CA -0.465 44.733 45.100 0.163 0.000 0.962 101 G HN 0.473 nan 8.290 nan 0.000 0.483 102 I N 0.987 121.686 120.570 0.215 0.000 2.545 102 I HA 0.566 4.736 4.170 -0.001 0.000 0.292 102 I C -0.799 175.474 176.117 0.260 0.000 1.040 102 I CA -1.238 60.197 61.300 0.225 0.000 1.068 102 I CB 2.268 40.324 38.000 0.094 0.000 1.251 102 I HN 0.322 nan 8.210 nan 0.000 0.424 103 V N 4.595 124.645 119.914 0.227 0.000 2.841 103 V HA 0.700 4.819 4.120 -0.001 0.000 0.310 103 V C -0.575 175.554 176.094 0.058 0.000 1.090 103 V CA -0.122 62.275 62.300 0.161 0.000 0.930 103 V CB 2.576 34.488 31.823 0.149 0.000 1.014 103 V HN 0.881 nan 8.190 nan 0.000 0.425 104 T N 3.174 117.741 114.554 0.021 0.000 2.809 104 T HA 0.744 5.093 4.350 -0.001 0.000 0.284 104 T C -0.498 174.184 174.700 -0.030 0.000 0.992 104 T CA -0.524 61.582 62.100 0.010 0.000 0.957 104 T CB 0.690 69.582 68.868 0.040 0.000 0.942 104 T HN 0.817 nan 8.240 nan 0.000 0.439 105 C N 1.928 121.189 119.300 -0.065 0.000 2.913 105 C HA 1.049 5.509 4.460 -0.001 0.000 0.322 105 C C 1.341 176.326 174.990 -0.009 0.000 1.292 105 C CA 0.284 59.246 59.018 -0.093 0.000 1.649 105 C CB 0.850 28.411 27.740 -0.299 0.000 2.139 105 C HN 1.615 nan 8.230 nan 0.000 0.475 106 G N 0.566 109.375 108.800 0.016 0.000 2.642 106 G HA2 0.325 4.285 3.960 -0.001 0.000 0.231 106 G HA3 0.325 4.285 3.960 -0.001 0.000 0.231 106 G C 0.102 175.036 174.900 0.056 0.000 1.338 106 G CA -0.125 45.000 45.100 0.042 0.000 0.883 106 G HN 1.620 nan 8.290 nan 0.000 0.570 107 G N -0.724 108.113 108.800 0.062 0.000 2.667 107 G HA2 0.625 4.585 3.960 -0.001 0.000 0.250 107 G HA3 0.625 4.585 3.960 -0.001 0.000 0.250 107 G C 0.687 175.639 174.900 0.085 0.000 1.212 107 G CA 0.204 45.350 45.100 0.076 0.000 0.874 107 G HN 1.697 nan 8.290 nan 0.000 0.561 108 I N -2.367 118.262 120.570 0.099 0.000 2.783 108 I HA 0.735 4.905 4.170 -0.001 0.000 0.312 108 I C -0.152 176.037 176.117 0.120 0.000 0.988 108 I CA -1.019 60.347 61.300 0.111 0.000 1.182 108 I CB 1.765 39.827 38.000 0.103 0.000 1.368 108 I HN 0.584 nan 8.210 nan 0.000 0.511 109 C N 4.081 123.470 119.300 0.148 0.000 3.181 109 C HA 0.562 5.022 4.460 -0.001 0.000 0.362 109 C C -2.918 172.210 174.990 0.230 0.000 1.125 109 C CA -1.060 58.050 59.018 0.153 0.000 1.265 109 C CB 1.858 29.652 27.740 0.090 0.000 1.632 109 C HN 0.725 nan 8.230 nan 0.000 0.525 110 P HA 0.358 nan 4.420 nan 0.000 0.264 110 P C 0.804 178.309 177.300 0.343 0.000 1.193 110 P CA 2.337 65.564 63.100 0.212 0.000 0.763 110 P CB 0.468 32.263 31.700 0.157 0.000 0.810 111 G N 1.998 110.928 108.800 0.218 0.000 2.201 111 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.212 111 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.212 111 G C 0.764 175.577 174.900 -0.145 0.000 0.994 111 G CA -0.088 45.060 45.100 0.080 0.000 0.644 111 G HN 0.426 nan 8.290 nan 0.000 0.508 112 L N 1.652 122.912 121.223 0.062 0.000 2.021 112 L HA -0.071 4.269 4.340 -0.001 0.000 0.215 112 L C 2.463 179.294 176.870 -0.064 0.000 1.074 112 L CA 2.679 57.524 54.840 0.009 0.000 0.760 112 L CB -0.838 41.289 42.059 0.113 0.000 0.889 112 L HN 0.427 nan 8.230 nan 0.000 0.433 113 N N -0.937 117.754 118.700 -0.014 0.000 2.354 113 N HA -0.125 4.614 4.740 -0.001 0.000 0.179 113 N C 1.517 177.005 175.510 -0.037 0.000 1.021 113 N CA 0.878 53.926 53.050 -0.003 0.000 0.887 113 N CB -0.184 38.345 38.487 0.071 0.000 0.974 113 N HN 0.429 nan 8.380 nan 0.000 0.437 114 D N 0.533 120.892 120.400 -0.069 0.000 2.117 114 D HA -0.066 4.573 4.640 -0.001 0.000 0.198 114 D C 1.909 178.080 176.300 -0.215 0.000 0.982 114 D CA 0.656 54.584 54.000 -0.119 0.000 0.828 114 D CB 0.354 41.087 40.800 -0.110 0.000 0.967 114 D HN -0.019 nan 8.370 nan 0.000 0.464 115 V N 1.647 121.379 119.914 -0.303 0.000 2.261 115 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 115 V C 2.589 178.532 176.094 -0.251 0.000 1.047 115 V CA 1.212 63.306 62.300 -0.344 0.000 1.015 115 V CB -0.390 31.170 31.823 -0.438 0.000 0.642 115 V HN 0.167 nan 8.190 nan 0.000 0.446 116 I N -0.272 120.191 120.570 -0.178 0.000 2.118 116 I HA -0.334 3.835 4.170 -0.001 0.000 0.241 116 I C 2.770 178.798 176.117 -0.149 0.000 1.070 116 I CA 2.270 63.487 61.300 -0.138 0.000 1.327 116 I CB -0.492 37.454 38.000 -0.089 0.000 1.034 116 I HN 0.243 nan 8.210 nan 0.000 0.405 117 R N 0.639 121.061 120.500 -0.130 0.000 2.083 117 R HA -0.169 4.170 4.340 -0.001 0.000 0.237 117 R C 2.388 178.588 176.300 -0.167 0.000 1.137 117 R CA 2.110 58.135 56.100 -0.125 0.000 0.951 117 R CB -0.140 30.101 30.300 -0.098 0.000 0.851 117 R HN 0.242 nan 8.270 nan 0.000 0.434 118 S N 0.611 116.187 115.700 -0.207 0.000 2.368 118 S HA -0.053 4.416 4.470 -0.001 0.000 0.224 118 S C 1.907 176.349 174.600 -0.263 0.000 1.029 118 S CA 1.162 59.224 58.200 -0.231 0.000 0.988 118 S CB -0.149 62.898 63.200 -0.255 0.000 0.838 118 S HN 0.286 nan 8.310 nan 0.000 0.462 119 I N 1.573 121.953 120.570 -0.316 0.000 2.099 119 I HA -0.244 3.925 4.170 -0.001 0.000 0.239 119 I C 2.571 178.538 176.117 -0.250 0.000 1.066 119 I CA 1.351 62.413 61.300 -0.398 0.000 1.324 119 I CB -1.113 36.583 38.000 -0.507 0.000 1.037 119 I HN 0.273 nan 8.210 nan 0.000 0.401 120 T N 1.575 116.020 114.554 -0.181 0.000 2.635 120 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 120 T C 1.931 176.573 174.700 -0.098 0.000 1.040 120 T CA 1.583 63.613 62.100 -0.118 0.000 1.156 120 T CB -0.496 68.308 68.868 -0.106 0.000 0.863 120 T HN 0.246 nan 8.240 nan 0.000 0.430 121 L N 0.570 121.726 121.223 -0.112 0.000 2.093 121 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 121 L C 2.947 179.768 176.870 -0.082 0.000 1.085 121 L CA 1.190 55.977 54.840 -0.089 0.000 0.755 121 L CB -1.095 40.904 42.059 -0.101 0.000 0.904 121 L HN 0.321 nan 8.230 nan 0.000 0.435 122 T N -0.298 114.186 114.554 -0.117 0.000 2.746 122 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 122 T C 1.878 176.586 174.700 0.014 0.000 1.039 122 T CA 1.322 63.365 62.100 -0.095 0.000 1.142 122 T CB -0.592 68.159 68.868 -0.196 0.000 0.866 122 T HN 0.548 nan 8.240 nan 0.000 0.444 123 G N 1.337 110.127 108.800 -0.016 0.000 2.433 123 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.216 123 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.216 123 G C 1.536 176.472 174.900 0.059 0.000 1.186 123 G CA 0.553 45.678 45.100 0.042 0.000 0.779 123 G HN 0.480 nan 8.290 nan 0.000 0.543 124 I N 0.582 121.158 120.570 0.010 0.000 2.286 124 I HA -0.092 4.077 4.170 -0.001 0.000 0.245 124 I C 2.450 178.569 176.117 0.003 0.000 1.104 124 I CA 0.815 62.120 61.300 0.008 0.000 1.397 124 I CB -0.122 37.877 38.000 -0.002 0.000 1.072 124 I HN 0.074 nan 8.210 nan 0.000 0.417 125 N N 0.148 118.841 118.700 -0.012 0.000 2.220 125 N HA -0.053 4.687 4.740 -0.001 0.000 0.182 125 N C 1.818 177.301 175.510 -0.044 0.000 1.023 125 N CA 1.028 54.061 53.050 -0.029 0.000 0.856 125 N CB -0.259 38.203 38.487 -0.041 0.000 0.997 125 N HN 0.086 nan 8.380 nan 0.000 0.429 126 V N -0.378 119.507 119.914 -0.048 0.000 2.379 126 V HA -0.082 4.037 4.120 -0.001 0.000 0.243 126 V C 1.243 177.173 176.094 -0.272 0.000 1.035 126 V CA 1.303 63.511 62.300 -0.154 0.000 1.035 126 V CB -0.457 31.271 31.823 -0.158 0.000 0.673 126 V HN 0.232 nan 8.190 nan 0.000 0.457 127 Y N -0.763 119.532 120.300 -0.007 0.000 2.458 127 Y HA 0.302 4.852 4.550 -0.001 0.000 0.254 127 Y C 1.336 177.230 175.900 -0.010 0.000 1.120 127 Y CA 0.161 58.264 58.100 0.004 0.000 1.282 127 Y CB -0.088 38.378 38.460 0.011 0.000 1.109 127 Y HN 0.323 nan 8.280 nan 0.000 0.526 128 N N 1.096 119.849 118.700 0.088 0.000 2.740 128 N HA -0.169 4.570 4.740 -0.001 0.000 0.248 128 N C -0.253 175.284 175.510 0.046 0.000 1.062 128 N CA 0.038 53.113 53.050 0.042 0.000 0.704 128 N CB -0.781 37.716 38.487 0.015 0.000 0.968 128 N HN 0.155 nan 8.380 nan 0.000 0.547 129 V N -1.656 118.291 119.914 0.056 0.000 3.287 129 V HA 0.018 4.138 4.120 -0.001 0.000 0.306 129 V C 1.741 177.834 176.094 -0.002 0.000 1.103 129 V CA 0.457 62.770 62.300 0.021 0.000 1.159 129 V CB 1.031 32.853 31.823 -0.001 0.000 1.036 129 V HN 0.303 nan 8.190 nan 0.000 0.487 130 K N 1.626 122.014 120.400 -0.019 0.000 1.985 130 K HA -0.044 4.276 4.320 -0.001 0.000 0.210 130 K C 1.010 177.599 176.600 -0.018 0.000 1.047 130 K CA 1.962 58.237 56.287 -0.020 0.000 0.932 130 K CB 0.076 32.560 32.500 -0.027 0.000 0.716 130 K HN 0.957 nan 8.250 nan 0.000 0.439 131 R N -1.737 118.747 120.500 -0.027 0.000 2.692 131 R HA 0.409 4.749 4.340 -0.001 0.000 0.269 131 R C -1.749 174.527 176.300 -0.039 0.000 1.030 131 R CA -1.041 55.043 56.100 -0.026 0.000 0.882 131 R CB 1.613 31.897 30.300 -0.027 0.000 1.250 131 R HN -0.150 nan 8.270 nan 0.000 0.465 132 V N 2.775 122.663 119.914 -0.043 0.000 2.448 132 V HA 0.489 4.609 4.120 -0.001 0.000 0.295 132 V C -0.249 175.778 176.094 -0.111 0.000 1.025 132 V CA -0.650 61.613 62.300 -0.063 0.000 0.859 132 V CB 1.511 33.301 31.823 -0.055 0.000 0.988 132 V HN 0.591 nan 8.190 nan 0.000 0.431 133 I N 3.498 123.971 120.570 -0.163 0.000 2.404 133 I HA 0.637 4.807 4.170 -0.001 0.000 0.293 133 I C 0.747 176.624 176.117 -0.401 0.000 0.992 133 I CA -0.260 60.847 61.300 -0.322 0.000 1.149 133 I CB 1.912 39.638 38.000 -0.458 0.000 1.315 133 I HN 0.722 nan 8.210 nan 0.000 0.446 134 G N 5.749 114.313 108.800 -0.394 0.000 2.368 134 G HA2 0.604 4.564 3.960 -0.001 0.000 0.320 134 G HA3 0.604 4.564 3.960 -0.001 0.000 0.320 134 G C -1.018 173.650 174.900 -0.385 0.000 1.158 134 G CA -0.253 44.668 45.100 -0.298 0.000 0.912 134 G HN 0.275 nan 8.290 nan 0.000 0.456 135 F N 1.982 121.926 119.950 -0.010 0.000 2.404 135 F HA 0.482 5.009 4.527 -0.001 0.000 0.339 135 F C 0.944 176.738 175.800 -0.010 0.000 1.105 135 F CA -0.845 57.161 58.000 0.010 0.000 1.087 135 F CB 1.431 40.459 39.000 0.048 0.000 1.143 135 F HN 0.111 nan 8.300 nan 0.000 0.491 136 R N 2.462 123.078 120.500 0.193 0.000 2.410 136 R HA 0.294 4.634 4.340 -0.001 0.000 0.288 136 R C -0.651 175.771 176.300 0.202 0.000 1.051 136 R CA -0.853 55.224 56.100 -0.038 0.000 1.021 136 R CB -0.055 30.195 30.300 -0.084 0.000 1.032 136 R HN 0.673 nan 8.270 nan 0.000 0.481 137 F N 0.463 120.539 119.950 0.209 0.000 2.983 137 F HA -0.258 4.269 4.527 -0.001 0.000 0.288 137 F C 1.356 177.277 175.800 0.201 0.000 0.980 137 F CA 1.352 59.443 58.000 0.151 0.000 0.965 137 F CB -2.180 36.836 39.000 0.027 0.000 0.967 137 F HN 1.037 nan 8.300 nan 0.000 0.800 138 G N -0.594 108.341 108.800 0.224 0.000 2.564 138 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.273 138 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.273 138 G C 0.451 175.459 174.900 0.180 0.000 1.242 138 G CA 0.339 45.496 45.100 0.097 0.000 0.951 138 G HN 0.354 nan 8.290 nan 0.000 0.564 139 Y N -0.384 120.028 120.300 0.187 0.000 2.352 139 Y HA 0.110 4.660 4.550 -0.001 0.000 0.292 139 Y C 2.534 178.514 175.900 0.133 0.000 1.136 139 Y CA 1.288 59.450 58.100 0.104 0.000 1.227 139 Y CB -0.616 37.884 38.460 0.066 0.000 0.991 139 Y HN 0.590 nan 8.280 nan 0.000 0.545 140 W N 0.864 122.286 121.300 0.205 0.000 2.313 140 W HA -0.198 4.462 4.660 -0.001 0.000 0.293 140 W C 2.299 178.911 176.519 0.155 0.000 1.216 140 W CA 2.086 59.525 57.345 0.157 0.000 1.223 140 W CB -0.588 28.968 29.460 0.159 0.000 1.138 140 W HN 0.044 nan 8.180 nan 0.000 0.535 141 G N -0.100 108.922 108.800 0.371 0.000 2.559 141 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 141 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 141 G C 1.013 175.896 174.900 -0.029 0.000 1.126 141 G CA 0.748 45.963 45.100 0.191 0.000 0.778 141 G HN 0.259 nan 8.290 nan 0.000 0.543 142 L N 1.246 122.376 121.223 -0.154 0.000 2.554 142 L HA 0.239 4.579 4.340 -0.001 0.000 0.225 142 L C 1.822 178.540 176.870 -0.254 0.000 1.104 142 L CA 0.181 54.818 54.840 -0.338 0.000 0.866 142 L CB 0.258 42.095 42.059 -0.369 0.000 1.047 142 L HN 0.205 nan 8.230 nan 0.000 0.468 143 S N -1.341 114.197 115.700 -0.271 0.000 2.589 143 S HA 0.022 4.492 4.470 -0.001 0.000 0.265 143 S C 1.355 175.799 174.600 -0.260 0.000 1.342 143 S CA -0.390 57.651 58.200 -0.266 0.000 1.005 143 S CB 0.805 63.808 63.200 -0.329 0.000 0.909 143 S HN 0.208 nan 8.310 nan 0.000 0.555 144 K N 1.102 121.392 120.400 -0.183 0.000 2.032 144 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 144 K C 2.195 178.695 176.600 -0.167 0.000 1.048 144 K CA 1.824 58.030 56.287 -0.136 0.000 0.927 144 K CB -0.351 32.096 32.500 -0.088 0.000 0.712 144 K HN 0.746 nan 8.250 nan 0.000 0.441 145 K N -0.435 119.838 120.400 -0.212 0.000 2.002 145 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 145 K C 2.120 178.479 176.600 -0.402 0.000 1.048 145 K CA 1.768 57.925 56.287 -0.216 0.000 0.930 145 K CB -0.475 31.942 32.500 -0.138 0.000 0.714 145 K HN 0.307 nan 8.250 nan 0.000 0.438 146 G N 0.432 108.705 108.800 -0.879 0.000 2.442 146 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.219 146 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.219 146 G C 1.489 176.131 174.900 -0.430 0.000 1.141 146 G CA 1.204 45.516 45.100 -1.313 0.000 0.763 146 G HN 0.524 nan 8.290 nan 0.000 0.554 147 S N 1.188 116.742 115.700 -0.243 0.000 2.440 147 S HA -0.248 4.222 4.470 -0.001 0.000 0.240 147 S C 2.190 176.804 174.600 0.024 0.000 1.014 147 S CA 1.723 59.911 58.200 -0.020 0.000 0.980 147 S CB -0.493 62.697 63.200 -0.016 0.000 0.775 147 S HN 0.772 nan 8.310 nan 0.000 0.499 148 Q N 1.605 121.394 119.800 -0.018 0.000 2.364 148 Q HA -0.068 4.271 4.340 -0.001 0.000 0.207 148 Q C 1.747 177.784 176.000 0.061 0.000 0.970 148 Q CA 1.515 57.333 55.803 0.025 0.000 0.888 148 Q CB -1.034 27.719 28.738 0.024 0.000 0.951 148 Q HN 0.737 nan 8.270 nan 0.000 0.469 149 T N -2.766 111.845 114.554 0.094 0.000 3.086 149 T HA 0.530 4.880 4.350 -0.001 0.000 0.250 149 T C 0.729 175.481 174.700 0.086 0.000 1.074 149 T CA -0.097 62.086 62.100 0.137 0.000 0.988 149 T CB 0.221 69.261 68.868 0.285 0.000 0.988 149 T HN 0.398 nan 8.240 nan 0.000 0.530 150 A N 2.258 125.116 122.820 0.062 0.000 2.520 150 A HA 0.563 4.882 4.320 -0.001 0.000 0.235 150 A C 0.483 178.012 177.584 -0.092 0.000 1.065 150 A CA -0.518 51.491 52.037 -0.048 0.000 0.764 150 A CB -0.359 18.583 19.000 -0.097 0.000 1.002 150 A HN 0.889 nan 8.150 nan 0.000 0.502 151 I N -1.394 119.081 120.570 -0.158 0.000 2.957 151 I HA 0.694 4.863 4.170 -0.001 0.000 0.310 151 I C -0.258 175.761 176.117 -0.162 0.000 1.063 151 I CA -0.855 60.370 61.300 -0.124 0.000 1.033 151 I CB 2.041 39.974 38.000 -0.112 0.000 1.230 151 I HN 0.703 nan 8.210 nan 0.000 0.447 152 E N 3.996 124.134 120.200 -0.104 0.000 2.174 152 E HA 0.467 4.817 4.350 -0.001 0.000 0.282 152 E C -1.488 175.038 176.600 -0.123 0.000 0.992 152 E CA -0.750 55.599 56.400 -0.085 0.000 0.803 152 E CB 1.486 31.185 29.700 -0.002 0.000 1.090 152 E HN 0.594 nan 8.360 nan 0.000 0.396 153 L N 5.579 126.711 121.223 -0.151 0.000 2.276 153 L HA 0.398 4.737 4.340 -0.001 0.000 0.286 153 L C -0.354 176.429 176.870 -0.146 0.000 1.061 153 L CA -0.590 54.115 54.840 -0.226 0.000 0.807 153 L CB 0.560 42.518 42.059 -0.170 0.000 1.177 153 L HN 0.674 nan 8.230 nan 0.000 0.429 154 H N -0.002 119.037 119.070 -0.051 0.000 2.949 154 H HA 0.515 5.071 4.556 -0.001 0.000 0.356 154 H C 0.375 175.682 175.328 -0.035 0.000 1.212 154 H CA -1.230 54.793 56.048 -0.042 0.000 1.136 154 H CB 0.775 30.515 29.762 -0.036 0.000 1.869 154 H HN 0.269 nan 8.280 nan 0.000 0.556 155 R N 0.491 121.080 120.500 0.149 0.000 2.159 155 R HA -0.213 4.126 4.340 -0.001 0.000 0.249 155 R C 2.085 178.453 176.300 0.114 0.000 1.136 155 R CA 2.145 58.295 56.100 0.084 0.000 0.951 155 R CB -1.044 29.291 30.300 0.058 0.000 0.876 155 R HN 0.862 nan 8.270 nan 0.000 0.440 156 G N 0.635 109.594 108.800 0.264 0.000 2.470 156 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.220 156 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.220 156 G C 1.554 176.511 174.900 0.095 0.000 1.121 156 G CA 0.768 45.993 45.100 0.208 0.000 0.766 156 G HN 0.228 nan 8.290 nan 0.000 0.553 157 R N 0.098 120.550 120.500 -0.080 0.000 2.100 157 R HA 0.055 4.395 4.340 -0.001 0.000 0.220 157 R C 2.356 178.595 176.300 -0.101 0.000 1.091 157 R CA 1.432 57.406 56.100 -0.209 0.000 0.986 157 R CB -0.119 29.867 30.300 -0.522 0.000 0.888 157 R HN 0.351 nan 8.270 nan 0.000 0.444 158 V N -3.325 116.548 119.914 -0.070 0.000 3.578 158 V HA 0.198 4.318 4.120 -0.001 0.000 0.290 158 V C 1.291 177.414 176.094 0.050 0.000 1.376 158 V CA 0.611 62.897 62.300 -0.024 0.000 1.083 158 V CB 0.277 32.063 31.823 -0.061 0.000 0.911 158 V HN 0.092 nan 8.190 nan 0.000 0.433 159 T N 2.305 116.898 114.554 0.064 0.000 2.680 159 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 159 T C 1.462 176.318 174.700 0.260 0.000 1.033 159 T CA 2.644 64.811 62.100 0.112 0.000 1.152 159 T CB -0.343 68.585 68.868 0.100 0.000 0.859 159 T HN 0.574 nan 8.240 nan 0.000 0.452 160 N N 0.120 118.994 118.700 0.291 0.000 2.170 160 N HA 0.251 4.991 4.740 -0.001 0.000 0.222 160 N C 1.464 177.251 175.510 0.462 0.000 1.218 160 N CA -0.112 53.188 53.050 0.417 0.000 0.889 160 N CB 0.080 38.734 38.487 0.278 0.000 1.083 160 N HN 0.566 nan 8.380 nan 0.000 0.520 161 I N -0.923 119.872 120.570 0.375 0.000 2.614 161 I HA -0.162 4.008 4.170 -0.001 0.000 0.258 161 I C 1.734 178.045 176.117 0.323 0.000 1.189 161 I CA 1.175 62.679 61.300 0.340 0.000 1.462 161 I CB -0.644 37.442 38.000 0.143 0.000 1.092 161 I HN 0.105 nan 8.210 nan 0.000 0.442 162 H N -0.492 118.618 119.070 0.068 0.000 2.560 162 H HA -0.098 4.458 4.556 -0.001 0.000 0.283 162 H C 1.335 176.541 175.328 -0.203 0.000 1.028 162 H CA 1.441 57.436 56.048 -0.087 0.000 1.221 162 H CB -0.972 28.681 29.762 -0.182 0.000 1.363 162 H HN 0.497 nan 8.280 nan 0.000 0.594 163 H N -0.858 117.952 119.070 -0.433 0.000 2.548 163 H HA 0.157 4.713 4.556 -0.001 0.000 0.265 163 H C -0.578 174.325 175.328 -0.709 0.000 0.969 163 H CA 0.174 55.830 56.048 -0.654 0.000 1.155 163 H CB 0.210 29.440 29.762 -0.887 0.000 1.394 163 H HN 0.407 nan 8.280 nan 0.000 0.570 164 Y N -0.605 119.706 120.300 0.017 0.000 2.468 164 Y HA 0.505 5.055 4.550 -0.000 0.000 0.342 164 Y C 1.028 176.942 175.900 0.024 0.000 1.021 164 Y CA -1.271 56.844 58.100 0.024 0.000 1.079 164 Y CB 1.361 39.833 38.460 0.021 0.000 1.226 164 Y HN 0.029 nan 8.280 nan 0.000 0.460 165 G N 0.156 109.058 108.800 0.170 0.000 2.621 165 G HA2 0.473 4.432 3.960 -0.001 0.000 0.271 165 G HA3 0.473 4.432 3.960 -0.001 0.000 0.271 165 G C 0.379 175.355 174.900 0.126 0.000 1.236 165 G CA 0.098 45.273 45.100 0.125 0.000 0.958 165 G HN 1.188 nan 8.290 nan 0.000 0.512 166 G N -1.666 107.197 108.800 0.106 0.000 2.593 166 G HA2 0.223 4.183 3.960 -0.001 0.000 0.237 166 G HA3 0.223 4.183 3.960 -0.001 0.000 0.237 166 G C 0.175 175.122 174.900 0.078 0.000 1.312 166 G CA 0.755 45.907 45.100 0.087 0.000 0.896 166 G HN 1.926 nan 8.290 nan 0.000 0.574 167 T N -0.700 113.885 114.554 0.052 0.000 2.928 167 T HA 0.562 4.911 4.350 -0.001 0.000 0.296 167 T C 1.760 176.447 174.700 -0.020 0.000 1.000 167 T CA 0.324 62.438 62.100 0.023 0.000 0.989 167 T CB 0.826 69.710 68.868 0.027 0.000 1.005 167 T HN 1.657 nan 8.240 nan 0.000 0.442 168 I N 2.772 123.317 120.570 -0.042 0.000 2.454 168 I HA 0.007 4.177 4.170 -0.001 0.000 0.254 168 I C 1.217 177.250 176.117 -0.140 0.000 1.156 168 I CA 1.136 62.385 61.300 -0.085 0.000 1.433 168 I CB -0.284 37.661 38.000 -0.092 0.000 1.082 168 I HN 0.437 nan 8.210 nan 0.000 0.432 169 L N 1.760 122.901 121.223 -0.137 0.000 2.217 169 L HA 0.294 4.634 4.340 -0.001 0.000 0.211 169 L C 1.377 178.036 176.870 -0.352 0.000 1.107 169 L CA 1.245 55.966 54.840 -0.198 0.000 0.783 169 L CB -1.696 40.300 42.059 -0.105 0.000 0.919 169 L HN 0.669 nan 8.230 nan 0.000 0.442 170 G N -1.070 107.598 108.800 -0.220 0.000 2.814 170 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.677 170 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.677 170 G C -0.308 174.605 174.900 0.021 0.000 1.429 170 G CA -0.076 44.940 45.100 -0.141 0.000 0.868 170 G HN 0.470 nan 8.290 nan 0.000 0.553 171 S N -1.094 114.735 115.700 0.214 0.000 2.697 171 S HA 0.998 5.467 4.470 -0.001 0.000 0.289 171 S C 0.057 174.784 174.600 0.212 0.000 1.149 171 S CA 1.090 59.393 58.200 0.171 0.000 0.850 171 S CB 1.713 64.972 63.200 0.098 0.000 1.151 171 S HN 2.674 nan 8.310 nan 0.000 0.491 172 S N 0.865 116.646 115.700 0.135 0.000 2.636 172 S HA 0.770 5.240 4.470 -0.001 0.000 0.268 172 S C -1.449 173.201 174.600 0.083 0.000 1.159 172 S CA -0.954 57.304 58.200 0.097 0.000 0.815 172 S CB 1.551 64.824 63.200 0.122 0.000 1.130 172 S HN 0.842 nan 8.310 nan 0.000 0.471 173 R N -0.489 120.053 120.500 0.070 0.000 2.803 173 R HA 0.815 5.154 4.340 -0.001 0.000 0.276 173 R C 0.030 176.390 176.300 0.099 0.000 0.978 173 R CA 0.931 57.078 56.100 0.079 0.000 0.939 173 R CB 1.637 31.970 30.300 0.055 0.000 1.179 173 R HN 1.926 nan 8.270 nan 0.000 0.472 174 G N 2.605 111.473 108.800 0.113 0.000 2.712 174 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.686 174 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.686 174 G C -2.766 172.225 174.900 0.153 0.000 1.181 174 G CA -1.123 44.047 45.100 0.116 0.000 0.762 174 G HN 0.499 nan 8.290 nan 0.000 0.641 175 P HA 0.499 nan 4.420 nan 0.000 0.276 175 P C -0.428 176.932 177.300 0.098 0.000 1.252 175 P CA -0.343 62.820 63.100 0.105 0.000 0.802 175 P CB 0.869 32.601 31.700 0.054 0.000 1.035 176 Q N -0.008 119.821 119.800 0.049 0.000 2.495 176 Q HA 0.292 4.631 4.340 -0.001 0.000 0.283 176 Q C -0.826 175.144 176.000 -0.051 0.000 1.097 176 Q CA -0.640 55.170 55.803 0.013 0.000 0.836 176 Q CB 1.158 29.905 28.738 0.015 0.000 1.426 176 Q HN 0.418 nan 8.270 nan 0.000 0.459 177 D N 1.412 121.779 120.400 -0.056 0.000 2.339 177 D HA 0.134 4.774 4.640 -0.001 0.000 0.256 177 D C -1.723 174.516 176.300 -0.101 0.000 1.214 177 D CA -1.728 52.231 54.000 -0.068 0.000 0.877 177 D CB 1.152 41.920 40.800 -0.053 0.000 1.111 177 D HN 0.044 nan 8.370 nan 0.000 0.478 178 P HA -0.124 nan 4.420 nan 0.000 0.218 178 P C 0.907 178.142 177.300 -0.109 0.000 1.148 178 P CA 1.299 64.319 63.100 -0.134 0.000 0.822 178 P CB 0.365 31.996 31.700 -0.116 0.000 0.784 179 K N -0.321 120.029 120.400 -0.083 0.000 2.062 179 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 179 K C 2.075 178.630 176.600 -0.075 0.000 1.051 179 K CA 1.080 57.326 56.287 -0.069 0.000 0.941 179 K CB -0.250 32.219 32.500 -0.052 0.000 0.719 179 K HN 0.210 nan 8.250 nan 0.000 0.440 180 E N 0.562 120.713 120.200 -0.082 0.000 2.058 180 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 180 E C 2.077 178.607 176.600 -0.117 0.000 0.997 180 E CA 1.372 57.717 56.400 -0.092 0.000 0.801 180 E CB -0.129 29.513 29.700 -0.097 0.000 0.746 180 E HN 0.310 nan 8.360 nan 0.000 0.450 181 M N 0.554 120.069 119.600 -0.142 0.000 2.080 181 M HA -0.161 4.319 4.480 -0.001 0.000 0.260 181 M C 2.511 178.711 176.300 -0.166 0.000 1.068 181 M CA 1.244 56.433 55.300 -0.185 0.000 1.109 181 M CB -0.336 32.131 32.600 -0.221 0.000 1.342 181 M HN 0.013 nan 8.290 nan 0.000 0.405 182 V N 0.273 120.112 119.914 -0.126 0.000 2.453 182 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 182 V C 1.722 177.774 176.094 -0.070 0.000 1.048 182 V CA 1.650 63.894 62.300 -0.093 0.000 1.049 182 V CB -0.790 30.989 31.823 -0.074 0.000 0.672 182 V HN 0.362 nan 8.190 nan 0.000 0.457 183 D N 0.421 120.780 120.400 -0.068 0.000 2.126 183 D HA -0.185 4.455 4.640 -0.001 0.000 0.190 183 D C 2.292 178.565 176.300 -0.046 0.000 1.001 183 D CA 2.190 56.160 54.000 -0.051 0.000 0.841 183 D CB -0.572 40.196 40.800 -0.053 0.000 0.949 183 D HN 0.390 nan 8.370 nan 0.000 0.446 184 T N 1.152 115.663 114.554 -0.071 0.000 2.684 184 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 184 T C 2.239 176.930 174.700 -0.015 0.000 1.036 184 T CA 0.760 62.827 62.100 -0.054 0.000 1.148 184 T CB -0.439 68.353 68.868 -0.127 0.000 0.863 184 T HN 0.135 nan 8.240 nan 0.000 0.436 185 L N 0.614 121.802 121.223 -0.058 0.000 2.079 185 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 185 L C 2.786 179.667 176.870 0.019 0.000 1.081 185 L CA 1.494 56.331 54.840 -0.006 0.000 0.752 185 L CB -0.607 41.426 42.059 -0.043 0.000 0.896 185 L HN 0.353 nan 8.230 nan 0.000 0.433 186 E N -0.129 120.072 120.200 0.001 0.000 2.028 186 E HA -0.233 4.117 4.350 -0.001 0.000 0.190 186 E C 2.290 178.899 176.600 0.016 0.000 0.984 186 E CA 0.864 57.269 56.400 0.008 0.000 0.800 186 E CB -0.101 29.599 29.700 -0.001 0.000 0.758 186 E HN 0.331 nan 8.360 nan 0.000 0.448 187 R N 0.582 121.090 120.500 0.014 0.000 2.117 187 R HA -0.170 4.169 4.340 -0.001 0.000 0.243 187 R C 1.792 178.109 176.300 0.030 0.000 1.143 187 R CA 1.119 57.229 56.100 0.018 0.000 0.968 187 R CB 0.016 30.324 30.300 0.013 0.000 0.863 187 R HN 0.077 nan 8.270 nan 0.000 0.444 188 L N -0.432 120.822 121.223 0.051 0.000 2.529 188 L HA 0.274 4.614 4.340 -0.001 0.000 0.223 188 L C 1.208 178.102 176.870 0.040 0.000 1.113 188 L CA 1.458 56.334 54.840 0.061 0.000 0.861 188 L CB 0.097 42.232 42.059 0.127 0.000 1.012 188 L HN 0.529 nan 8.230 nan 0.000 0.461 189 G N -0.358 108.462 108.800 0.034 0.000 2.149 189 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.235 189 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.235 189 G C 0.237 175.140 174.900 0.005 0.000 1.018 189 G CA 0.153 45.263 45.100 0.017 0.000 0.728 189 G HN 0.093 nan 8.290 nan 0.000 0.508 190 V N 0.035 119.963 119.914 0.023 0.000 2.585 190 V HA 0.190 4.309 4.120 -0.001 0.000 0.296 190 V C 1.378 177.437 176.094 -0.058 0.000 1.035 190 V CA 1.173 63.473 62.300 -0.001 0.000 1.084 190 V CB 1.178 33.045 31.823 0.074 0.000 0.953 190 V HN 0.492 nan 8.190 nan 0.000 0.483 191 N N 3.391 121.986 118.700 -0.175 0.000 2.463 191 N HA 0.361 5.100 4.740 -0.001 0.000 0.183 191 N C -0.219 175.003 175.510 -0.479 0.000 1.064 191 N CA 0.151 53.004 53.050 -0.328 0.000 0.879 191 N CB 0.537 38.665 38.487 -0.599 0.000 1.148 191 N HN 0.581 nan 8.380 nan 0.000 0.451 192 I N 1.309 121.617 120.570 -0.436 0.000 2.478 192 I HA 0.262 4.431 4.170 -0.001 0.000 0.287 192 I C -1.312 174.613 176.117 -0.320 0.000 1.042 192 I CA -0.539 60.490 61.300 -0.451 0.000 1.067 192 I CB 2.686 40.290 38.000 -0.660 0.000 1.233 192 I HN -0.055 nan 8.210 nan 0.000 0.431 193 L N 6.303 127.379 121.223 -0.245 0.000 2.272 193 L HA 0.523 4.863 4.340 -0.001 0.000 0.289 193 L C -1.275 175.490 176.870 -0.174 0.000 1.032 193 L CA -0.502 54.287 54.840 -0.086 0.000 0.810 193 L CB 1.022 43.088 42.059 0.012 0.000 1.205 193 L HN 0.435 nan 8.230 nan 0.000 0.422 194 F N 2.180 122.193 119.950 0.105 0.000 2.404 194 F HA 0.247 4.773 4.527 -0.000 0.000 0.358 194 F C 0.803 176.681 175.800 0.130 0.000 1.120 194 F CA -0.510 57.562 58.000 0.121 0.000 1.144 194 F CB 1.597 40.626 39.000 0.048 0.000 1.133 194 F HN 0.377 nan 8.300 nan 0.000 0.495 195 T N 1.116 115.858 114.554 0.312 0.000 2.753 195 T HA 0.612 4.962 4.350 -0.001 0.000 0.297 195 T C -0.533 174.286 174.700 0.198 0.000 0.981 195 T CA -0.776 61.453 62.100 0.215 0.000 0.956 195 T CB 0.661 69.658 68.868 0.215 0.000 0.936 195 T HN 0.215 nan 8.240 nan 0.000 0.463 196 V N 3.528 123.529 119.914 0.146 0.000 2.328 196 V HA 0.864 4.984 4.120 -0.001 0.000 0.278 196 V C 0.838 177.003 176.094 0.119 0.000 1.021 196 V CA 0.016 62.412 62.300 0.160 0.000 0.838 196 V CB 0.371 32.278 31.823 0.141 0.000 0.999 196 V HN 1.375 nan 8.190 nan 0.000 0.447 197 G N 3.116 111.996 108.800 0.132 0.000 2.317 197 G HA2 0.548 4.507 3.960 -0.001 0.000 0.293 197 G HA3 0.548 4.507 3.960 -0.001 0.000 0.293 197 G C -0.238 174.705 174.900 0.072 0.000 1.287 197 G CA -0.002 45.147 45.100 0.082 0.000 0.850 197 G HN 0.891 nan 8.290 nan 0.000 0.515 198 G N -1.110 107.721 108.800 0.051 0.000 2.630 198 G HA2 0.424 4.383 3.960 -0.001 0.000 0.223 198 G HA3 0.424 4.383 3.960 -0.001 0.000 0.223 198 G C 0.747 175.680 174.900 0.055 0.000 1.434 198 G CA 1.066 46.192 45.100 0.044 0.000 1.057 198 G HN 0.711 nan 8.290 nan 0.000 0.570 199 D N -0.708 119.721 120.400 0.048 0.000 2.106 199 D HA -0.092 4.548 4.640 -0.001 0.000 0.191 199 D C 2.516 178.856 176.300 0.065 0.000 0.997 199 D CA 2.327 56.358 54.000 0.052 0.000 0.834 199 D CB -0.648 40.178 40.800 0.043 0.000 0.956 199 D HN 0.358 nan 8.370 nan 0.000 0.448 200 G N -1.043 107.799 108.800 0.070 0.000 2.491 200 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.218 200 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.218 200 G C 1.721 176.705 174.900 0.140 0.000 1.180 200 G CA 1.743 46.900 45.100 0.094 0.000 0.774 200 G HN 0.338 nan 8.290 nan 0.000 0.562 201 T N 1.088 115.721 114.554 0.131 0.000 2.635 201 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 201 T C 2.485 177.312 174.700 0.212 0.000 1.040 201 T CA 1.634 63.838 62.100 0.173 0.000 1.156 201 T CB -0.226 68.677 68.868 0.058 0.000 0.863 201 T HN 0.210 nan 8.240 nan 0.000 0.430 202 Q N 0.907 120.784 119.800 0.129 0.000 2.119 202 Q HA 0.053 4.392 4.340 -0.001 0.000 0.201 202 Q C 2.454 178.499 176.000 0.076 0.000 0.972 202 Q CA 1.115 56.976 55.803 0.097 0.000 0.847 202 Q CB -0.416 28.355 28.738 0.056 0.000 0.903 202 Q HN 0.539 nan 8.270 nan 0.000 0.433 203 R N 0.028 120.571 120.500 0.072 0.000 2.091 203 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 203 R C 2.390 178.714 176.300 0.040 0.000 1.136 203 R CA 1.339 57.468 56.100 0.048 0.000 0.959 203 R CB -0.696 29.634 30.300 0.049 0.000 0.856 203 R HN 0.377 nan 8.270 nan 0.000 0.437 204 G N 0.695 109.546 108.800 0.086 0.000 2.422 204 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 204 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 204 G C 1.556 176.423 174.900 -0.057 0.000 1.146 204 G CA 0.809 45.906 45.100 -0.006 0.000 0.769 204 G HN 0.420 nan 8.290 nan 0.000 0.547 205 A N 0.766 123.634 122.820 0.080 0.000 1.883 205 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 205 A C 2.444 180.020 177.584 -0.014 0.000 1.186 205 A CA 1.448 53.518 52.037 0.056 0.000 0.624 205 A CB -0.545 18.512 19.000 0.095 0.000 0.822 205 A HN 0.355 nan 8.150 nan 0.000 0.444 206 L N -0.584 120.631 121.223 -0.014 0.000 2.012 206 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 206 L C 2.619 179.462 176.870 -0.046 0.000 1.073 206 L CA 1.521 56.343 54.840 -0.031 0.000 0.748 206 L CB -0.642 41.402 42.059 -0.025 0.000 0.891 206 L HN 0.291 nan 8.230 nan 0.000 0.431 207 V N 0.286 120.166 119.914 -0.058 0.000 2.255 207 V HA -0.337 3.782 4.120 -0.001 0.000 0.247 207 V C 2.326 178.365 176.094 -0.092 0.000 1.051 207 V CA 2.081 64.336 62.300 -0.075 0.000 1.018 207 V CB -0.336 31.432 31.823 -0.092 0.000 0.641 207 V HN 0.316 nan 8.190 nan 0.000 0.445 208 I N 0.096 120.592 120.570 -0.123 0.000 2.163 208 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 208 I C 2.747 178.817 176.117 -0.077 0.000 1.085 208 I CA 2.002 63.227 61.300 -0.125 0.000 1.347 208 I CB -0.502 37.405 38.000 -0.155 0.000 1.044 208 I HN 0.381 nan 8.210 nan 0.000 0.408 209 S N 0.014 115.679 115.700 -0.058 0.000 2.370 209 S HA -0.299 4.171 4.470 -0.001 0.000 0.226 209 S C 2.067 176.644 174.600 -0.039 0.000 1.033 209 S CA 1.838 60.014 58.200 -0.041 0.000 1.011 209 S CB -0.233 62.945 63.200 -0.036 0.000 0.852 209 S HN 0.454 nan 8.310 nan 0.000 0.457 210 Q N 0.100 119.874 119.800 -0.043 0.000 2.046 210 Q HA -0.152 4.188 4.340 -0.001 0.000 0.200 210 Q C 2.142 178.120 176.000 -0.037 0.000 0.975 210 Q CA 1.859 57.639 55.803 -0.038 0.000 0.836 210 Q CB -0.248 28.468 28.738 -0.038 0.000 0.896 210 Q HN 0.644 nan 8.270 nan 0.000 0.428 211 E N 0.136 120.308 120.200 -0.047 0.000 2.110 211 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 211 E C 1.581 178.159 176.600 -0.037 0.000 0.988 211 E CA 1.503 57.876 56.400 -0.045 0.000 0.804 211 E CB -0.300 29.364 29.700 -0.061 0.000 0.745 211 E HN 0.408 nan 8.360 nan 0.000 0.458 212 A N 0.677 123.475 122.820 -0.036 0.000 1.933 212 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 212 A C 2.055 179.632 177.584 -0.012 0.000 1.175 212 A CA 1.689 53.713 52.037 -0.023 0.000 0.628 212 A CB -0.393 18.596 19.000 -0.019 0.000 0.814 212 A HN 0.226 nan 8.150 nan 0.000 0.444 213 K N -0.523 119.867 120.400 -0.016 0.000 2.025 213 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 213 K C 2.193 178.786 176.600 -0.011 0.000 1.049 213 K CA 1.281 57.561 56.287 -0.012 0.000 0.933 213 K CB -0.236 32.254 32.500 -0.017 0.000 0.714 213 K HN 0.358 nan 8.250 nan 0.000 0.438 214 R N 0.734 121.224 120.500 -0.016 0.000 2.154 214 R HA -0.161 4.178 4.340 -0.001 0.000 0.248 214 R C 2.002 178.295 176.300 -0.011 0.000 1.155 214 R CA 1.408 57.499 56.100 -0.015 0.000 0.979 214 R CB -0.203 30.085 30.300 -0.020 0.000 0.869 214 R HN 0.240 nan 8.270 nan 0.000 0.452 215 R N -0.753 119.741 120.500 -0.010 0.000 2.300 215 R HA 0.099 4.439 4.340 -0.001 0.000 0.199 215 R C 0.895 177.196 176.300 0.002 0.000 0.920 215 R CA 0.514 56.611 56.100 -0.006 0.000 1.046 215 R CB 0.620 30.915 30.300 -0.008 0.000 0.984 215 R HN 0.303 nan 8.270 nan 0.000 0.493 216 G N 1.771 110.574 108.800 0.004 0.000 2.272 216 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.280 216 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.280 216 G C 0.002 174.917 174.900 0.024 0.000 1.067 216 G CA 0.115 45.223 45.100 0.013 0.000 0.902 216 G HN 0.127 nan 8.290 nan 0.000 0.500 217 V N -0.309 119.619 119.914 0.025 0.000 2.509 217 V HA 0.420 4.540 4.120 -0.001 0.000 0.284 217 V C 0.608 176.742 176.094 0.068 0.000 1.047 217 V CA -0.610 61.715 62.300 0.041 0.000 0.952 217 V CB 1.850 33.689 31.823 0.027 0.000 0.988 217 V HN 0.329 nan 8.190 nan 0.000 0.469 218 D N 4.664 125.130 120.400 0.111 0.000 2.508 218 D HA 0.339 4.979 4.640 -0.001 0.000 0.224 218 D C -0.479 175.982 176.300 0.270 0.000 1.171 218 D CA 0.279 54.393 54.000 0.190 0.000 1.006 218 D CB -0.342 40.601 40.800 0.239 0.000 1.073 218 D HN 0.469 nan 8.370 nan 0.000 0.513 219 I N 1.365 122.048 120.570 0.188 0.000 2.534 219 I HA 0.130 4.300 4.170 -0.001 0.000 0.288 219 I C -0.186 176.014 176.117 0.138 0.000 1.077 219 I CA -0.974 60.420 61.300 0.158 0.000 1.051 219 I CB 2.036 40.066 38.000 0.051 0.000 1.234 219 I HN 0.070 nan 8.210 nan 0.000 0.425 220 S N 5.616 121.427 115.700 0.185 0.000 2.513 220 S HA 0.579 5.048 4.470 -0.001 0.000 0.276 220 S C -0.631 173.956 174.600 -0.022 0.000 1.254 220 S CA -0.376 57.881 58.200 0.096 0.000 1.053 220 S CB 0.959 64.269 63.200 0.183 0.000 0.958 220 S HN 0.349 nan 8.310 nan 0.000 0.491 221 V N 6.364 126.273 119.914 -0.008 0.000 2.350 221 V HA 0.511 4.630 4.120 -0.001 0.000 0.285 221 V C -0.755 175.352 176.094 0.022 0.000 1.014 221 V CA -0.663 61.628 62.300 -0.016 0.000 0.831 221 V CB 0.537 32.355 31.823 -0.009 0.000 1.000 221 V HN 0.858 nan 8.190 nan 0.000 0.433 222 F N 3.176 123.053 119.950 -0.121 0.000 2.482 222 F HA 0.822 5.349 4.527 -0.001 0.000 0.331 222 F C 0.600 176.475 175.800 0.125 0.000 1.115 222 F CA -0.552 57.441 58.000 -0.011 0.000 0.955 222 F CB 1.891 40.858 39.000 -0.055 0.000 1.136 222 F HN 0.535 nan 8.300 nan 0.000 0.452 223 G N 4.283 113.122 108.800 0.065 0.000 2.343 223 G HA2 0.536 4.496 3.960 -0.001 0.000 0.319 223 G HA3 0.536 4.496 3.960 -0.001 0.000 0.319 223 G C -1.725 173.360 174.900 0.309 0.000 1.126 223 G CA -0.590 44.622 45.100 0.187 0.000 0.889 223 G HN 0.530 nan 8.290 nan 0.000 0.457 224 V N 4.751 124.861 119.914 0.327 0.000 2.328 224 V HA 0.269 4.388 4.120 -0.001 0.000 0.278 224 V C -2.047 174.211 176.094 0.275 0.000 1.021 224 V CA -1.675 60.801 62.300 0.293 0.000 0.838 224 V CB 1.594 33.550 31.823 0.223 0.000 0.999 224 V HN 0.581 nan 8.190 nan 0.000 0.447 225 P HA 0.184 nan 4.420 nan 0.000 0.271 225 P C -0.628 176.735 177.300 0.105 0.000 1.220 225 P CA -0.151 63.040 63.100 0.150 0.000 0.768 225 P CB 0.469 32.233 31.700 0.107 0.000 0.848 226 K N 2.406 122.814 120.400 0.013 0.000 2.507 226 K HA 0.489 4.808 4.320 -0.001 0.000 0.253 226 K C -1.341 175.170 176.600 -0.149 0.000 0.969 226 K CA -0.301 55.875 56.287 -0.185 0.000 0.908 226 K CB 0.808 33.323 32.500 0.024 0.000 1.127 226 K HN 0.383 nan 8.250 nan 0.000 0.437 227 T N 4.697 119.118 114.554 -0.221 0.000 3.355 227 T HA 0.202 4.551 4.350 -0.001 0.000 0.324 227 T C 0.671 175.319 174.700 -0.087 0.000 0.932 227 T CA -0.679 61.362 62.100 -0.100 0.000 1.032 227 T CB 0.636 69.479 68.868 -0.042 0.000 1.027 227 T HN 0.696 nan 8.240 nan 0.000 0.456 228 I N 2.901 123.452 120.570 -0.032 0.000 2.700 228 I HA -0.046 4.124 4.170 -0.001 0.000 0.261 228 I C 0.965 177.189 176.117 0.178 0.000 1.219 228 I CA 1.294 62.627 61.300 0.055 0.000 1.463 228 I CB 0.291 38.329 38.000 0.064 0.000 1.092 228 I HN 0.629 nan 8.210 nan 0.000 0.452 229 D N 0.812 121.284 120.400 0.121 0.000 2.317 229 D HA -0.113 4.526 4.640 -0.001 0.000 0.211 229 D C 0.866 177.217 176.300 0.085 0.000 0.966 229 D CA 0.462 54.565 54.000 0.171 0.000 0.876 229 D CB -0.329 40.544 40.800 0.122 0.000 0.927 229 D HN 0.390 nan 8.370 nan 0.000 0.519 230 N N 0.952 119.587 118.700 -0.108 0.000 2.754 230 N HA -0.183 4.557 4.740 -0.001 0.000 0.248 230 N C -0.571 174.781 175.510 -0.263 0.000 1.093 230 N CA 0.532 53.329 53.050 -0.422 0.000 0.699 230 N CB -0.332 37.381 38.487 -1.290 0.000 1.016 230 N HN 0.220 nan 8.380 nan 0.000 0.552 231 D N -0.298 120.093 120.400 -0.014 0.000 2.368 231 D HA 0.064 4.703 4.640 -0.001 0.000 0.218 231 D C 0.593 176.927 176.300 0.056 0.000 1.112 231 D CA -0.334 53.736 54.000 0.115 0.000 0.834 231 D CB -0.039 40.869 40.800 0.181 0.000 0.953 231 D HN 0.327 nan 8.370 nan 0.000 0.505 232 L N 2.201 123.420 121.223 -0.005 0.000 2.453 232 L HA 0.229 4.569 4.340 -0.001 0.000 0.272 232 L C 0.397 177.289 176.870 0.038 0.000 1.182 232 L CA -0.227 54.628 54.840 0.025 0.000 0.858 232 L CB 0.919 42.985 42.059 0.013 0.000 1.120 232 L HN 0.115 nan 8.230 nan 0.000 0.474 233 S N 3.379 119.145 115.700 0.110 0.000 2.614 233 S HA 0.419 4.889 4.470 -0.001 0.000 0.265 233 S C 0.313 175.067 174.600 0.257 0.000 1.303 233 S CA -0.173 58.118 58.200 0.152 0.000 1.000 233 S CB 0.096 63.451 63.200 0.257 0.000 0.935 233 S HN 0.645 nan 8.310 nan 0.000 0.551 234 F N -1.067 118.885 119.950 0.004 0.000 3.084 234 F HA -0.151 4.375 4.527 -0.001 0.000 0.286 234 F C 0.664 176.369 175.800 -0.158 0.000 0.855 234 F CA 1.082 59.072 58.000 -0.016 0.000 1.091 234 F CB -1.887 37.135 39.000 0.037 0.000 1.177 234 F HN 0.770 nan 8.300 nan 0.000 0.542 235 S N -1.877 113.730 115.700 -0.154 0.000 2.543 235 S HA 0.554 5.023 4.470 -0.001 0.000 0.271 235 S C 0.076 174.485 174.600 -0.317 0.000 1.148 235 S CA -0.575 57.497 58.200 -0.213 0.000 0.914 235 S CB 0.962 64.127 63.200 -0.058 0.000 1.096 235 S HN 0.307 nan 8.310 nan 0.000 0.471 236 H N 1.875 120.818 119.070 -0.212 0.000 2.705 236 H HA 0.420 4.976 4.556 -0.001 0.000 0.269 236 H C 0.680 175.814 175.328 -0.323 0.000 0.998 236 H CA -0.185 55.685 56.048 -0.296 0.000 1.193 236 H CB 0.645 30.235 29.762 -0.286 0.000 1.485 236 H HN 0.366 nan 8.280 nan 0.000 0.521 237 R N 1.447 121.863 120.500 -0.141 0.000 2.572 237 R HA 0.152 4.492 4.340 -0.001 0.000 0.273 237 R C -1.521 174.794 176.300 0.024 0.000 1.168 237 R CA -0.377 55.612 56.100 -0.185 0.000 1.021 237 R CB 1.249 31.368 30.300 -0.302 0.000 1.249 237 R HN 0.167 nan 8.270 nan 0.000 0.423 238 T N 1.210 115.775 114.554 0.018 0.000 2.918 238 T HA 0.506 4.855 4.350 -0.001 0.000 0.286 238 T C 0.332 175.225 174.700 0.322 0.000 1.026 238 T CA -0.830 61.393 62.100 0.205 0.000 1.031 238 T CB 0.848 69.705 68.868 -0.019 0.000 1.046 238 T HN 0.373 nan 8.240 nan 0.000 0.479 239 F N 0.628 120.876 119.950 0.497 0.000 2.545 239 F HA 0.512 5.038 4.527 -0.001 0.000 0.348 239 F C 1.407 177.369 175.800 0.269 0.000 1.163 239 F CA 0.378 58.651 58.000 0.456 0.000 1.331 239 F CB -0.442 38.765 39.000 0.345 0.000 1.138 239 F HN 1.060 nan 8.300 nan 0.000 0.602 240 G N 2.760 111.820 108.800 0.433 0.000 2.336 240 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.233 240 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.233 240 G C 0.717 175.715 174.900 0.163 0.000 1.053 240 G CA 0.428 45.678 45.100 0.249 0.000 0.625 240 G HN 0.949 nan 8.290 nan 0.000 0.511 241 F N 1.707 121.669 119.950 0.021 0.000 2.102 241 F HA 0.028 4.554 4.527 -0.001 0.000 0.298 241 F C 2.830 178.626 175.800 -0.007 0.000 1.105 241 F CA 2.614 60.608 58.000 -0.010 0.000 1.239 241 F CB -0.140 38.833 39.000 -0.045 0.000 0.991 241 F HN 0.323 nan 8.300 nan 0.000 0.474 242 Q N -0.387 119.323 119.800 -0.151 0.000 2.124 242 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 242 Q C 2.070 177.951 176.000 -0.198 0.000 0.977 242 Q CA 2.028 57.676 55.803 -0.259 0.000 0.850 242 Q CB -0.422 28.262 28.738 -0.091 0.000 0.901 242 Q HN 0.410 nan 8.270 nan 0.000 0.429 243 T N 0.857 115.360 114.554 -0.084 0.000 2.777 243 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 243 T C 1.923 176.572 174.700 -0.084 0.000 1.040 243 T CA 1.150 63.220 62.100 -0.049 0.000 1.141 243 T CB -0.225 68.657 68.868 0.023 0.000 0.868 243 T HN 0.387 nan 8.240 nan 0.000 0.444 244 A N 1.096 123.850 122.820 -0.109 0.000 1.902 244 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 244 A C 2.567 180.049 177.584 -0.170 0.000 1.181 244 A CA 1.367 53.340 52.037 -0.107 0.000 0.623 244 A CB -1.011 17.945 19.000 -0.073 0.000 0.818 244 A HN 0.362 nan 8.150 nan 0.000 0.443 245 V N 0.313 120.040 119.914 -0.312 0.000 2.343 245 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 245 V C 2.558 178.556 176.094 -0.161 0.000 1.051 245 V CA 2.093 64.226 62.300 -0.277 0.000 1.036 245 V CB -0.792 30.785 31.823 -0.409 0.000 0.654 245 V HN 0.504 nan 8.190 nan 0.000 0.451 246 E N 0.253 120.370 120.200 -0.138 0.000 2.049 246 E HA -0.215 4.134 4.350 -0.001 0.000 0.198 246 E C 2.307 178.866 176.600 -0.068 0.000 1.007 246 E CA 1.227 57.575 56.400 -0.088 0.000 0.809 246 E CB -0.339 29.321 29.700 -0.067 0.000 0.749 246 E HN 0.440 nan 8.360 nan 0.000 0.450 247 K N 0.506 120.868 120.400 -0.063 0.000 2.001 247 K HA -0.010 4.309 4.320 -0.001 0.000 0.208 247 K C 2.154 178.726 176.600 -0.048 0.000 1.048 247 K CA 1.076 57.336 56.287 -0.045 0.000 0.932 247 K CB -0.700 31.781 32.500 -0.031 0.000 0.715 247 K HN 0.109 nan 8.250 nan 0.000 0.437 248 A N 1.197 123.983 122.820 -0.058 0.000 1.903 248 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 248 A C 2.514 180.068 177.584 -0.049 0.000 1.191 248 A CA 2.206 54.211 52.037 -0.053 0.000 0.638 248 A CB -0.919 18.046 19.000 -0.058 0.000 0.823 248 A HN 0.095 nan 8.150 nan 0.000 0.451 249 V N 0.122 120.002 119.914 -0.057 0.000 2.407 249 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 249 V C 2.729 178.799 176.094 -0.041 0.000 1.055 249 V CA 2.346 64.615 62.300 -0.052 0.000 1.049 249 V CB -0.719 31.068 31.823 -0.061 0.000 0.662 249 V HN 0.837 nan 8.190 nan 0.000 0.455 250 Q N -0.062 119.715 119.800 -0.038 0.000 2.123 250 Q HA -0.159 4.181 4.340 -0.001 0.000 0.199 250 Q C 2.242 178.229 176.000 -0.021 0.000 0.966 250 Q CA 1.649 57.436 55.803 -0.027 0.000 0.845 250 Q CB -0.223 28.500 28.738 -0.026 0.000 0.907 250 Q HN 0.604 nan 8.270 nan 0.000 0.439 251 A N 1.267 124.070 122.820 -0.029 0.000 1.883 251 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 251 A C 2.016 179.590 177.584 -0.016 0.000 1.186 251 A CA 1.527 53.545 52.037 -0.031 0.000 0.624 251 A CB -0.752 18.220 19.000 -0.047 0.000 0.822 251 A HN 0.493 nan 8.150 nan 0.000 0.444 252 I N -0.795 119.767 120.570 -0.014 0.000 2.286 252 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 252 I C 2.739 178.881 176.117 0.043 0.000 1.115 252 I CA 1.306 62.610 61.300 0.006 0.000 1.392 252 I CB -0.361 37.631 38.000 -0.013 0.000 1.065 252 I HN 0.304 nan 8.210 nan 0.000 0.418 253 R N 0.821 121.336 120.500 0.024 0.000 2.096 253 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 253 R C 2.462 178.825 176.300 0.105 0.000 1.127 253 R CA 1.462 57.597 56.100 0.058 0.000 0.968 253 R CB -0.541 29.768 30.300 0.015 0.000 0.861 253 R HN 0.377 nan 8.270 nan 0.000 0.440 254 A N 1.663 124.514 122.820 0.052 0.000 1.865 254 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 254 A C 2.458 180.069 177.584 0.044 0.000 1.191 254 A CA 1.831 53.890 52.037 0.037 0.000 0.623 254 A CB -0.751 18.252 19.000 0.005 0.000 0.826 254 A HN 0.386 nan 8.150 nan 0.000 0.444 255 A N -1.685 121.161 122.820 0.043 0.000 1.940 255 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 255 A C 2.165 179.787 177.584 0.063 0.000 1.176 255 A CA 1.805 53.867 52.037 0.041 0.000 0.631 255 A CB -0.836 18.188 19.000 0.039 0.000 0.814 255 A HN 0.801 nan 8.150 nan 0.000 0.446 256 Y N 0.400 120.693 120.300 -0.011 0.000 2.200 256 Y HA -0.033 4.517 4.550 -0.001 0.000 0.290 256 Y C 2.622 178.520 175.900 -0.005 0.000 1.137 256 Y CA 1.269 59.364 58.100 -0.007 0.000 1.163 256 Y CB -0.417 38.035 38.460 -0.012 0.000 0.988 256 Y HN 0.316 nan 8.280 nan 0.000 0.518 257 A N 0.136 122.984 122.820 0.046 0.000 1.908 257 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 257 A C 2.061 179.581 177.584 -0.107 0.000 1.181 257 A CA 2.100 54.114 52.037 -0.039 0.000 0.627 257 A CB -0.853 18.170 19.000 0.037 0.000 0.818 257 A HN 0.578 nan 8.150 nan 0.000 0.445 258 E N -0.374 119.787 120.200 -0.065 0.000 2.106 258 E HA -0.017 4.333 4.350 -0.001 0.000 0.192 258 E C 2.113 178.661 176.600 -0.086 0.000 0.984 258 E CA 1.251 57.618 56.400 -0.056 0.000 0.806 258 E CB -0.318 29.370 29.700 -0.019 0.000 0.750 258 E HN 0.539 nan 8.360 nan 0.000 0.458 259 A N -0.150 122.596 122.820 -0.124 0.000 1.898 259 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 259 A C 2.352 179.824 177.584 -0.187 0.000 1.181 259 A CA 1.339 53.304 52.037 -0.121 0.000 0.620 259 A CB -0.519 18.418 19.000 -0.104 0.000 0.819 259 A HN 0.193 nan 8.150 nan 0.000 0.442 260 V N 0.155 119.870 119.914 -0.331 0.000 2.759 260 V HA -0.123 3.997 4.120 -0.001 0.000 0.256 260 V C 2.152 178.134 176.094 -0.186 0.000 1.080 260 V CA 1.983 64.091 62.300 -0.319 0.000 1.101 260 V CB -0.299 31.237 31.823 -0.479 0.000 0.698 260 V HN 0.520 nan 8.190 nan 0.000 0.477 261 S N -0.282 115.330 115.700 -0.146 0.000 2.575 261 S HA 0.471 4.940 4.470 -0.001 0.000 0.215 261 S C 0.616 175.167 174.600 -0.081 0.000 0.966 261 S CA 0.555 58.698 58.200 -0.095 0.000 0.911 261 S CB 0.160 63.319 63.200 -0.069 0.000 0.780 261 S HN 0.556 nan 8.310 nan 0.000 0.514 262 A N 1.685 124.449 122.820 -0.094 0.000 2.393 262 A HA 0.502 4.822 4.320 -0.001 0.000 0.306 262 A C -0.404 177.098 177.584 -0.136 0.000 1.050 262 A CA -0.737 51.252 52.037 -0.081 0.000 0.724 262 A CB 0.697 19.673 19.000 -0.040 0.000 1.248 262 A HN 0.309 nan 8.150 nan 0.000 0.424 263 N N 1.472 120.080 118.700 -0.153 0.000 2.440 263 N HA 0.173 4.913 4.740 -0.001 0.000 0.265 263 N C -0.940 174.403 175.510 -0.279 0.000 1.239 263 N CA 0.176 53.047 53.050 -0.298 0.000 0.909 263 N CB -0.064 38.311 38.487 -0.186 0.000 1.066 263 N HN 0.575 nan 8.380 nan 0.000 0.474 264 Y N -0.700 119.407 120.300 -0.322 0.000 3.027 264 Y HA -0.203 4.347 4.550 -0.000 0.000 0.195 264 Y C 0.807 176.616 175.900 -0.151 0.000 1.381 264 Y CA 0.589 58.299 58.100 -0.649 0.000 1.015 264 Y CB -1.903 36.051 38.460 -0.844 0.000 1.329 264 Y HN 0.553 nan 8.280 nan 0.000 0.462 265 G N -0.092 108.735 108.800 0.045 0.000 2.356 265 G HA2 0.587 4.547 3.960 -0.001 0.000 0.298 265 G HA3 0.587 4.547 3.960 -0.001 0.000 0.298 265 G C -0.811 174.209 174.900 0.200 0.000 1.145 265 G CA -0.572 44.588 45.100 0.099 0.000 0.850 265 G HN 0.216 nan 8.290 nan 0.000 0.487 266 V N 1.654 121.662 119.914 0.157 0.000 2.407 266 V HA 0.665 4.785 4.120 -0.001 0.000 0.291 266 V C 0.643 176.775 176.094 0.064 0.000 1.018 266 V CA -0.662 61.700 62.300 0.103 0.000 0.842 266 V CB 1.637 33.515 31.823 0.092 0.000 0.996 266 V HN 0.930 nan 8.190 nan 0.000 0.426 267 G N 3.711 112.536 108.800 0.041 0.000 2.347 267 G HA2 0.552 4.512 3.960 -0.001 0.000 0.314 267 G HA3 0.552 4.512 3.960 -0.001 0.000 0.314 267 G C -0.759 174.173 174.900 0.054 0.000 1.126 267 G CA -0.323 44.804 45.100 0.047 0.000 0.929 267 G HN 0.529 nan 8.290 nan 0.000 0.441 268 V N 3.295 123.268 119.914 0.097 0.000 2.370 268 V HA 0.510 4.630 4.120 -0.001 0.000 0.279 268 V C -0.115 176.080 176.094 0.168 0.000 1.029 268 V CA -0.760 61.618 62.300 0.130 0.000 0.870 268 V CB 1.348 33.277 31.823 0.177 0.000 0.984 268 V HN 0.545 nan 8.190 nan 0.000 0.451 269 V N 6.018 125.984 119.914 0.087 0.000 2.531 269 V HA 0.578 4.698 4.120 -0.001 0.000 0.301 269 V C -0.314 175.807 176.094 0.044 0.000 1.034 269 V CA -0.747 61.568 62.300 0.025 0.000 0.865 269 V CB 1.729 33.536 31.823 -0.025 0.000 0.995 269 V HN 0.931 nan 8.190 nan 0.000 0.424 270 K N 6.369 126.806 120.400 0.062 0.000 2.201 270 K HA 0.680 5.000 4.320 -0.001 0.000 0.278 270 K C -1.212 175.386 176.600 -0.004 0.000 1.027 270 K CA -0.530 55.795 56.287 0.064 0.000 0.909 270 K CB 1.193 33.785 32.500 0.153 0.000 1.062 270 K HN 0.789 nan 8.250 nan 0.000 0.465 271 L N 3.373 124.594 121.223 -0.004 0.000 2.260 271 L HA 0.343 4.682 4.340 -0.001 0.000 0.265 271 L C 1.417 178.289 176.870 0.004 0.000 1.015 271 L CA -1.237 53.598 54.840 -0.007 0.000 0.826 271 L CB 1.152 43.211 42.059 0.000 0.000 1.373 271 L HN 0.665 nan 8.230 nan 0.000 0.450 272 M N 0.183 119.794 119.600 0.018 0.000 2.296 272 M HA 0.013 4.493 4.480 -0.001 0.000 0.265 272 M C 1.104 177.423 176.300 0.033 0.000 1.064 272 M CA 0.475 55.790 55.300 0.025 0.000 1.109 272 M CB -0.962 31.666 32.600 0.047 0.000 1.396 272 M HN 0.745 nan 8.290 nan 0.000 0.430 273 G N 1.149 109.975 108.800 0.043 0.000 2.298 273 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.284 273 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.284 273 G C 0.959 175.866 174.900 0.012 0.000 1.013 273 G CA 0.065 45.188 45.100 0.039 0.000 1.365 273 G HN 0.440 nan 8.290 nan 0.000 0.415 274 R N 1.638 122.145 120.500 0.010 0.000 2.062 274 R HA -0.030 4.310 4.340 -0.001 0.000 0.229 274 R C 0.939 177.227 176.300 -0.018 0.000 1.128 274 R CA 1.584 57.677 56.100 -0.012 0.000 0.960 274 R CB 0.225 30.513 30.300 -0.020 0.000 0.855 274 R HN 0.482 nan 8.270 nan 0.000 0.432 275 D N -0.961 119.436 120.400 -0.004 0.000 2.500 275 D HA 0.098 4.737 4.640 -0.001 0.000 0.217 275 D C -0.452 175.837 176.300 -0.017 0.000 1.159 275 D CA 0.311 54.319 54.000 0.013 0.000 0.828 275 D CB 1.217 42.053 40.800 0.060 0.000 1.039 275 D HN 0.219 nan 8.370 nan 0.000 0.512 276 S N -1.710 113.960 115.700 -0.049 0.000 2.596 276 S HA 0.596 5.065 4.470 -0.001 0.000 0.270 276 S C 0.317 174.809 174.600 -0.179 0.000 1.155 276 S CA -0.670 57.428 58.200 -0.169 0.000 0.827 276 S CB 1.880 64.989 63.200 -0.151 0.000 1.130 276 S HN -0.098 nan 8.310 nan 0.000 0.467 277 G N -0.213 108.377 108.800 -0.350 0.000 3.863 277 G HA2 0.396 4.356 3.960 -0.001 0.000 0.290 277 G HA3 0.396 4.356 3.960 -0.001 0.000 0.290 277 G C 0.139 174.980 174.900 -0.099 0.000 1.018 277 G CA -0.494 44.498 45.100 -0.180 0.000 0.824 277 G HN 0.499 nan 8.290 nan 0.000 0.507 278 F N 1.068 121.078 119.950 0.101 0.000 2.095 278 F HA -0.028 4.498 4.527 -0.001 0.000 0.298 278 F C 2.514 178.497 175.800 0.306 0.000 1.104 278 F CA 1.076 59.181 58.000 0.174 0.000 1.232 278 F CB -0.346 38.688 39.000 0.057 0.000 0.987 278 F HN 0.158 nan 8.300 nan 0.000 0.475 279 I N -0.234 120.632 120.570 0.493 0.000 2.179 279 I HA -0.310 3.860 4.170 -0.001 0.000 0.242 279 I C 2.672 178.880 176.117 0.152 0.000 1.088 279 I CA 1.219 62.701 61.300 0.304 0.000 1.357 279 I CB -0.866 37.256 38.000 0.205 0.000 1.051 279 I HN 0.122 nan 8.210 nan 0.000 0.409 280 A N 0.873 123.769 122.820 0.127 0.000 1.883 280 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 280 A C 2.541 180.186 177.584 0.103 0.000 1.186 280 A CA 2.200 54.285 52.037 0.080 0.000 0.624 280 A CB -0.952 18.084 19.000 0.059 0.000 0.822 280 A HN 0.452 nan 8.150 nan 0.000 0.444 281 A N -0.981 121.941 122.820 0.169 0.000 1.858 281 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 281 A C 2.159 179.819 177.584 0.127 0.000 1.190 281 A CA 1.609 53.760 52.037 0.190 0.000 0.617 281 A CB -0.648 18.538 19.000 0.310 0.000 0.827 281 A HN 0.632 nan 8.150 nan 0.000 0.443 282 Q N -0.690 119.212 119.800 0.169 0.000 2.096 282 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 282 Q C 2.453 178.466 176.000 0.022 0.000 0.982 282 Q CA 1.558 57.427 55.803 0.110 0.000 0.850 282 Q CB -0.409 28.416 28.738 0.143 0.000 0.901 282 Q HN 0.683 nan 8.270 nan 0.000 0.422 283 A N 1.144 123.968 122.820 0.007 0.000 1.933 283 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 283 A C 2.330 179.897 177.584 -0.029 0.000 1.175 283 A CA 1.549 53.569 52.037 -0.029 0.000 0.628 283 A CB -0.664 18.316 19.000 -0.032 0.000 0.814 283 A HN 0.398 nan 8.150 nan 0.000 0.444 284 A N -0.494 122.316 122.820 -0.017 0.000 1.865 284 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 284 A C 2.253 179.802 177.584 -0.059 0.000 1.191 284 A CA 2.002 54.014 52.037 -0.042 0.000 0.623 284 A CB -0.982 17.986 19.000 -0.053 0.000 0.826 284 A HN 0.403 nan 8.150 nan 0.000 0.444 285 V N -0.271 119.613 119.914 -0.050 0.000 2.323 285 V HA -0.177 3.943 4.120 -0.001 0.000 0.244 285 V C 3.071 179.133 176.094 -0.053 0.000 1.041 285 V CA 1.768 64.034 62.300 -0.057 0.000 1.025 285 V CB -1.319 30.478 31.823 -0.043 0.000 0.656 285 V HN 0.622 nan 8.190 nan 0.000 0.451 286 A N 0.906 123.699 122.820 -0.044 0.000 1.917 286 A HA -0.275 4.045 4.320 -0.001 0.000 0.219 286 A C 2.546 180.091 177.584 -0.065 0.000 1.182 286 A CA 2.713 54.720 52.037 -0.051 0.000 0.633 286 A CB -0.844 18.124 19.000 -0.053 0.000 0.819 286 A HN 0.703 nan 8.150 nan 0.000 0.448 287 S N -1.622 114.036 115.700 -0.071 0.000 2.461 287 S HA 0.281 4.751 4.470 -0.001 0.000 0.228 287 S C 1.401 175.932 174.600 -0.116 0.000 1.005 287 S CA 1.309 59.455 58.200 -0.090 0.000 0.942 287 S CB -0.391 62.759 63.200 -0.083 0.000 0.776 287 S HN 2.129 nan 8.310 nan 0.000 0.514 288 A N -0.112 122.648 122.820 -0.101 0.000 2.945 288 A HA -0.276 4.044 4.320 -0.001 0.000 0.263 288 A C 1.304 178.808 177.584 -0.132 0.000 1.293 288 A CA 1.587 53.559 52.037 -0.108 0.000 0.944 288 A CB -2.392 16.542 19.000 -0.109 0.000 1.093 288 A HN 0.687 nan 8.150 nan 0.000 0.786 289 Q N -1.451 118.268 119.800 -0.134 0.000 2.245 289 Q HA 0.503 4.842 4.340 -0.001 0.000 0.236 289 Q C 0.784 176.766 176.000 -0.030 0.000 0.842 289 Q CA 0.468 56.181 55.803 -0.149 0.000 0.945 289 Q CB 0.778 29.355 28.738 -0.268 0.000 1.122 289 Q HN 1.141 nan 8.270 nan 0.000 0.506 290 A N 1.111 123.906 122.820 -0.041 0.000 2.440 290 A HA 0.154 4.474 4.320 -0.001 0.000 0.251 290 A C 0.369 177.933 177.584 -0.032 0.000 1.089 290 A CA -0.248 51.772 52.037 -0.029 0.000 0.779 290 A CB 0.262 19.231 19.000 -0.052 0.000 1.022 290 A HN 0.234 nan 8.150 nan 0.000 0.492 291 N N 0.805 119.490 118.700 -0.024 0.000 2.414 291 N HA 0.182 4.922 4.740 -0.001 0.000 0.177 291 N C -0.258 175.213 175.510 -0.066 0.000 1.062 291 N CA 0.835 53.865 53.050 -0.033 0.000 0.890 291 N CB 0.404 38.874 38.487 -0.029 0.000 1.070 291 N HN 0.665 nan 8.380 nan 0.000 0.454 292 I N 0.317 120.840 120.570 -0.078 0.000 2.569 292 I HA 0.233 4.403 4.170 -0.001 0.000 0.290 292 I C -1.071 174.989 176.117 -0.095 0.000 1.088 292 I CA -0.722 60.523 61.300 -0.092 0.000 1.047 292 I CB 2.959 40.893 38.000 -0.109 0.000 1.237 292 I HN -0.122 nan 8.210 nan 0.000 0.421 293 C N 7.920 127.170 119.300 -0.083 0.000 2.344 293 C HA 0.605 5.064 4.460 -0.001 0.000 0.326 293 C C -0.939 174.049 174.990 -0.004 0.000 1.201 293 C CA -0.430 58.561 59.018 -0.044 0.000 1.410 293 C CB 0.081 27.799 27.740 -0.036 0.000 2.070 293 C HN 0.550 nan 8.230 nan 0.000 0.445 294 L N 7.480 128.579 121.223 -0.206 0.000 2.262 294 L HA 0.612 4.952 4.340 -0.001 0.000 0.288 294 L C 0.356 177.042 176.870 -0.307 0.000 1.035 294 L CA 0.163 54.685 54.840 -0.530 0.000 0.820 294 L CB 1.137 42.462 42.059 -1.223 0.000 1.204 294 L HN 0.660 nan 8.230 nan 0.000 0.424 295 V N 2.553 122.401 119.914 -0.110 0.000 2.960 295 V HA 0.668 4.788 4.120 -0.001 0.000 0.315 295 V C -2.257 173.876 176.094 0.065 0.000 1.087 295 V CA -1.721 60.551 62.300 -0.046 0.000 0.982 295 V CB 1.910 33.627 31.823 -0.176 0.000 1.039 295 V HN 0.448 nan 8.190 nan 0.000 0.437 296 P HA 0.015 nan 4.420 nan 0.000 0.221 296 P C 1.129 178.376 177.300 -0.088 0.000 1.150 296 P CA 1.049 64.139 63.100 -0.016 0.000 0.800 296 P CB 0.251 31.924 31.700 -0.045 0.000 0.787 297 E N -0.737 119.352 120.200 -0.186 0.000 2.265 297 E HA -0.114 4.236 4.350 -0.001 0.000 0.196 297 E C 0.904 177.370 176.600 -0.224 0.000 0.996 297 E CA 0.795 57.048 56.400 -0.245 0.000 0.832 297 E CB -0.599 28.865 29.700 -0.393 0.000 0.756 297 E HN 0.288 nan 8.360 nan 0.000 0.491 298 N N 0.266 118.858 118.700 -0.180 0.000 2.791 298 N HA 0.151 4.891 4.740 -0.001 0.000 0.265 298 N C -2.798 172.767 175.510 0.091 0.000 1.580 298 N CA -1.690 51.298 53.050 -0.103 0.000 0.809 298 N CB 0.668 39.026 38.487 -0.215 0.000 1.178 298 N HN -0.167 nan 8.380 nan 0.000 0.499 299 P HA 0.152 nan 4.420 nan 0.000 0.270 299 P C -0.310 177.077 177.300 0.144 0.000 1.242 299 P CA 0.193 63.313 63.100 0.033 0.000 0.768 299 P CB 0.361 32.026 31.700 -0.058 0.000 0.820 300 I N -0.451 120.312 120.570 0.322 0.000 3.108 300 I HA 0.703 4.872 4.170 -0.001 0.000 0.312 300 I C -0.092 176.308 176.117 0.472 0.000 1.095 300 I CA -1.301 60.200 61.300 0.335 0.000 1.000 300 I CB 2.322 40.512 38.000 0.317 0.000 1.229 300 I HN 0.177 nan 8.210 nan 0.000 0.454 301 S N 0.427 116.289 115.700 0.270 0.000 2.646 301 S HA 0.211 4.680 4.470 -0.001 0.000 0.276 301 S C 0.845 175.433 174.600 -0.019 0.000 1.222 301 S CA -0.131 58.105 58.200 0.059 0.000 1.014 301 S CB 1.634 64.792 63.200 -0.070 0.000 0.991 301 S HN 0.927 nan 8.310 nan 0.000 0.533 302 E N 0.817 120.609 120.200 -0.680 0.000 2.130 302 E HA -0.318 4.032 4.350 -0.001 0.000 0.196 302 E C 1.553 178.020 176.600 -0.221 0.000 0.998 302 E CA 1.697 57.703 56.400 -0.657 0.000 0.806 302 E CB -0.267 28.886 29.700 -0.911 0.000 0.738 302 E HN 0.765 nan 8.360 nan 0.000 0.459 303 Q N 0.598 120.288 119.800 -0.183 0.000 2.119 303 Q HA -0.125 4.215 4.340 -0.001 0.000 0.201 303 Q C 1.959 177.922 176.000 -0.062 0.000 0.972 303 Q CA 1.788 57.529 55.803 -0.103 0.000 0.847 303 Q CB -0.010 28.685 28.738 -0.073 0.000 0.903 303 Q HN 0.434 nan 8.270 nan 0.000 0.433 304 E N -0.123 120.071 120.200 -0.010 0.000 2.047 304 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 304 E C 2.059 178.666 176.600 0.012 0.000 0.987 304 E CA 1.351 57.766 56.400 0.025 0.000 0.799 304 E CB -0.081 29.668 29.700 0.081 0.000 0.752 304 E HN 0.135 nan 8.360 nan 0.000 0.449 305 V N 1.641 121.590 119.914 0.060 0.000 2.255 305 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 305 V C 2.366 178.375 176.094 -0.142 0.000 1.051 305 V CA 1.596 63.911 62.300 0.027 0.000 1.018 305 V CB -0.413 31.522 31.823 0.188 0.000 0.641 305 V HN 0.317 nan 8.190 nan 0.000 0.445 306 M N -0.075 119.377 119.600 -0.247 0.000 2.202 306 M HA -0.138 4.342 4.480 -0.001 0.000 0.262 306 M C 2.447 178.472 176.300 -0.458 0.000 1.063 306 M CA 2.010 56.943 55.300 -0.611 0.000 1.097 306 M CB -1.697 30.403 32.600 -0.833 0.000 1.382 306 M HN 0.501 nan 8.290 nan 0.000 0.413 307 S N 0.266 115.842 115.700 -0.206 0.000 2.371 307 S HA -0.016 4.454 4.470 -0.001 0.000 0.224 307 S C 2.002 176.562 174.600 -0.066 0.000 1.029 307 S CA 0.678 58.828 58.200 -0.084 0.000 0.978 307 S CB -0.070 63.116 63.200 -0.024 0.000 0.833 307 S HN 0.463 nan 8.310 nan 0.000 0.466 308 L N 0.995 122.170 121.223 -0.079 0.000 2.083 308 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 308 L C 2.506 179.298 176.870 -0.130 0.000 1.083 308 L CA 0.949 55.748 54.840 -0.069 0.000 0.752 308 L CB -0.559 41.464 42.059 -0.059 0.000 0.899 308 L HN 0.368 nan 8.230 nan 0.000 0.433 309 L N 0.042 121.130 121.223 -0.224 0.000 2.017 309 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 309 L C 2.375 179.065 176.870 -0.301 0.000 1.073 309 L CA 1.797 56.413 54.840 -0.373 0.000 0.745 309 L CB -0.627 41.159 42.059 -0.454 0.000 0.894 309 L HN 0.230 nan 8.230 nan 0.000 0.432 310 E N -0.557 119.597 120.200 -0.078 0.000 2.049 310 E HA -0.304 4.046 4.350 -0.001 0.000 0.198 310 E C 2.331 179.020 176.600 0.149 0.000 1.007 310 E CA 1.747 58.258 56.400 0.185 0.000 0.809 310 E CB -0.079 29.769 29.700 0.248 0.000 0.749 310 E HN 0.452 nan 8.360 nan 0.000 0.450 311 R N -0.130 120.413 120.500 0.072 0.000 2.091 311 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 311 R C 2.463 178.785 176.300 0.036 0.000 1.136 311 R CA 1.590 57.749 56.100 0.099 0.000 0.959 311 R CB -0.239 30.118 30.300 0.095 0.000 0.856 311 R HN -0.015 nan 8.270 nan 0.000 0.437 312 R N 0.639 121.083 120.500 -0.093 0.000 2.081 312 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 312 R C 1.512 177.675 176.300 -0.229 0.000 1.131 312 R CA 1.623 57.559 56.100 -0.273 0.000 0.960 312 R CB -0.625 29.499 30.300 -0.292 0.000 0.856 312 R HN 0.261 nan 8.270 nan 0.000 0.436 313 F N -1.142 118.756 119.950 -0.086 0.000 2.802 313 F HA -0.075 4.451 4.527 -0.001 0.000 0.300 313 F C 1.810 177.700 175.800 0.150 0.000 1.168 313 F CA -0.445 57.601 58.000 0.076 0.000 1.433 313 F CB 0.113 39.172 39.000 0.099 0.000 1.115 313 F HN 0.172 nan 8.300 nan 0.000 0.582 314 C N -0.328 119.102 119.300 0.218 0.000 2.464 314 C HA -0.090 4.370 4.460 -0.001 0.000 0.278 314 C C 2.150 177.270 174.990 0.216 0.000 1.375 314 C CA 0.985 60.136 59.018 0.220 0.000 1.761 314 C CB -1.052 26.824 27.740 0.226 0.000 1.944 314 C HN 0.555 nan 8.230 nan 0.000 0.509 315 H N -3.001 116.185 119.070 0.193 0.000 3.398 315 H HA 0.300 4.855 4.556 -0.001 0.000 0.260 315 H C 0.207 175.613 175.328 0.131 0.000 1.189 315 H CA 0.309 56.438 56.048 0.135 0.000 1.145 315 H CB 0.119 29.939 29.762 0.095 0.000 1.599 315 H HN 0.277 nan 8.280 nan 0.000 0.615 316 S N 0.466 116.157 115.700 -0.015 0.000 2.564 316 S HA 0.439 4.908 4.470 -0.001 0.000 0.274 316 S C 0.141 174.780 174.600 0.064 0.000 1.124 316 S CA -0.770 57.458 58.200 0.047 0.000 0.869 316 S CB 2.035 65.257 63.200 0.037 0.000 1.105 316 S HN 0.392 nan 8.310 nan 0.000 0.472 317 R N 1.160 121.605 120.500 -0.090 0.000 2.359 317 R HA 0.337 4.677 4.340 -0.001 0.000 0.231 317 R C -0.387 175.823 176.300 -0.151 0.000 0.913 317 R CA 0.068 55.936 56.100 -0.385 0.000 1.075 317 R CB 0.474 30.471 30.300 -0.504 0.000 1.087 317 R HN 0.406 nan 8.270 nan 0.000 0.515 318 S N -0.404 115.362 115.700 0.111 0.000 2.546 318 S HA 0.424 4.893 4.470 -0.001 0.000 0.274 318 S C -1.382 173.323 174.600 0.174 0.000 1.121 318 S CA -0.772 57.511 58.200 0.138 0.000 0.887 318 S CB 2.709 65.879 63.200 -0.050 0.000 1.094 318 S HN 0.202 nan 8.310 nan 0.000 0.474 319 C N 2.858 122.220 119.300 0.104 0.000 2.607 319 C HA 0.667 5.127 4.460 -0.001 0.000 0.350 319 C C -1.159 173.822 174.990 -0.014 0.000 1.101 319 C CA -0.206 58.791 59.018 -0.035 0.000 1.282 319 C CB -0.149 27.416 27.740 -0.293 0.000 1.825 319 C HN 0.731 nan 8.230 nan 0.000 0.460 320 V N 7.424 127.346 119.914 0.013 0.000 2.394 320 V HA 0.516 4.635 4.120 -0.001 0.000 0.282 320 V C -0.005 176.078 176.094 -0.019 0.000 1.031 320 V CA -0.196 62.119 62.300 0.025 0.000 0.881 320 V CB 1.486 33.363 31.823 0.090 0.000 0.982 320 V HN 0.730 nan 8.190 nan 0.000 0.451 321 I N 5.943 126.498 120.570 -0.026 0.000 2.382 321 I HA 0.413 4.582 4.170 -0.001 0.000 0.286 321 I C -0.833 175.257 176.117 -0.044 0.000 1.002 321 I CA -0.537 60.729 61.300 -0.056 0.000 1.135 321 I CB 1.763 39.720 38.000 -0.071 0.000 1.288 321 I HN 0.405 nan 8.210 nan 0.000 0.448 322 I N 7.253 127.786 120.570 -0.061 0.000 2.365 322 I HA 0.328 4.498 4.170 -0.001 0.000 0.291 322 I C -0.127 175.925 176.117 -0.108 0.000 1.004 322 I CA -0.396 60.872 61.300 -0.054 0.000 1.311 322 I CB 1.590 39.568 38.000 -0.037 0.000 1.401 322 I HN 0.216 nan 8.210 nan 0.000 0.491 323 V N 6.637 126.496 119.914 -0.092 0.000 2.623 323 V HA 0.836 4.955 4.120 -0.001 0.000 0.304 323 V C -0.190 175.863 176.094 -0.068 0.000 1.054 323 V CA -0.530 61.675 62.300 -0.158 0.000 0.882 323 V CB 1.601 33.315 31.823 -0.182 0.000 1.002 323 V HN 0.880 nan 8.190 nan 0.000 0.424 324 A N 4.478 127.263 122.820 -0.059 0.000 2.371 324 A HA 0.460 4.779 4.320 -0.001 0.000 0.257 324 A C 1.067 178.661 177.584 0.016 0.000 1.089 324 A CA 0.284 52.318 52.037 -0.005 0.000 0.794 324 A CB 0.412 19.413 19.000 0.002 0.000 1.029 324 A HN 1.109 nan 8.150 nan 0.000 0.488 325 E N 1.984 122.189 120.200 0.008 0.000 2.268 325 E HA -0.090 4.260 4.350 -0.001 0.000 0.195 325 E C 1.133 177.725 176.600 -0.013 0.000 0.995 325 E CA 1.104 57.504 56.400 -0.001 0.000 0.836 325 E CB -0.173 29.522 29.700 -0.008 0.000 0.763 325 E HN 0.666 nan 8.360 nan 0.000 0.491 326 G N 0.758 109.554 108.800 -0.007 0.000 2.985 326 G HA2 0.014 3.973 3.960 -0.001 0.000 0.209 326 G HA3 0.014 3.973 3.960 -0.001 0.000 0.209 326 G C 0.050 174.926 174.900 -0.040 0.000 1.165 326 G CA -0.592 44.489 45.100 -0.031 0.000 0.776 326 G HN 0.249 nan 8.290 nan 0.000 0.541 327 F N 1.034 120.877 119.950 -0.177 0.000 2.444 327 F HA 0.428 4.955 4.527 -0.000 0.000 0.331 327 F C 1.397 176.968 175.800 -0.381 0.000 1.167 327 F CA 0.711 58.558 58.000 -0.254 0.000 1.262 327 F CB 0.996 39.834 39.000 -0.270 0.000 1.196 327 F HN 0.166 nan 8.300 nan 0.000 0.583 328 G N 3.536 111.359 108.800 -1.628 0.000 2.321 328 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.287 328 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.287 328 G C 0.754 175.254 174.900 -0.666 0.000 1.018 328 G CA 0.616 44.709 45.100 -1.678 0.000 0.855 328 G HN 0.627 nan 8.290 nan 0.000 0.507 329 Q N 0.212 119.784 119.800 -0.379 0.000 2.369 329 Q HA -0.015 4.324 4.340 -0.001 0.000 0.206 329 Q C 1.926 177.886 176.000 -0.066 0.000 0.963 329 Q CA 1.490 57.194 55.803 -0.165 0.000 0.894 329 Q CB -0.014 28.648 28.738 -0.127 0.000 0.965 329 Q HN 0.909 nan 8.270 nan 0.000 0.475 330 D N -2.198 118.177 120.400 -0.041 0.000 2.319 330 D HA -0.089 4.550 4.640 -0.001 0.000 0.230 330 D C 0.547 176.975 176.300 0.214 0.000 1.094 330 D CA -0.112 53.927 54.000 0.065 0.000 0.856 330 D CB -0.321 40.507 40.800 0.046 0.000 0.915 330 D HN 0.167 nan 8.370 nan 0.000 0.517 331 W N 1.791 123.016 121.300 -0.125 0.000 3.290 331 W HA 0.446 5.105 4.660 -0.001 0.000 0.287 331 W C 1.158 177.642 176.519 -0.058 0.000 1.288 331 W CA -0.188 57.101 57.345 -0.093 0.000 1.725 331 W CB 0.670 30.073 29.460 -0.095 0.000 1.103 331 W HN 0.085 nan 8.180 nan 0.000 0.670 332 G N -0.362 108.524 108.800 0.143 0.000 2.554 332 G HA2 0.418 4.377 3.960 -0.001 0.000 0.306 332 G HA3 0.418 4.377 3.960 -0.001 0.000 0.306 332 G C -0.611 174.313 174.900 0.040 0.000 1.320 332 G CA -1.064 44.081 45.100 0.075 0.000 0.800 332 G HN -0.079 nan 8.290 nan 0.000 0.481 339 D N 0.422 120.922 120.400 0.166 0.000 2.478 339 D HA 0.547 5.186 4.640 -0.001 0.000 0.263 339 D C 1.007 177.373 176.300 0.109 0.000 1.153 339 D CA -0.082 53.981 54.000 0.106 0.000 1.038 339 D CB 1.066 41.908 40.800 0.070 0.000 1.120 339 D HN 0.657 nan 8.370 nan 0.000 0.564 340 A N -0.149 122.717 122.820 0.077 0.000 2.076 340 A HA -0.111 4.208 4.320 -0.001 0.000 0.220 340 A C 1.997 179.628 177.584 0.079 0.000 1.160 340 A CA 1.559 53.637 52.037 0.069 0.000 0.653 340 A CB -0.691 18.342 19.000 0.055 0.000 0.801 340 A HN 0.453 nan 8.150 nan 0.000 0.455 341 S N -2.343 113.410 115.700 0.089 0.000 2.524 341 S HA 0.365 4.835 4.470 -0.001 0.000 0.216 341 S C 1.398 176.056 174.600 0.097 0.000 0.987 341 S CA 0.831 59.087 58.200 0.093 0.000 0.909 341 S CB 0.311 63.566 63.200 0.092 0.000 0.781 341 S HN 1.567 nan 8.310 nan 0.000 0.521 342 G N 1.993 110.868 108.800 0.126 0.000 2.163 342 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.213 342 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.213 342 G C -0.290 174.772 174.900 0.270 0.000 0.991 342 G CA -0.611 44.591 45.100 0.171 0.000 0.653 342 G HN 0.407 nan 8.290 nan 0.000 0.518 343 N N 1.193 119.995 118.700 0.170 0.000 2.513 343 N HA 0.229 4.968 4.740 -0.001 0.000 0.268 343 N C 0.272 175.785 175.510 0.005 0.000 1.180 343 N CA 0.150 53.253 53.050 0.087 0.000 0.948 343 N CB 0.746 39.254 38.487 0.034 0.000 1.083 343 N HN 0.111 nan 8.380 nan 0.000 0.455 344 K N 2.183 122.491 120.400 -0.153 0.000 2.412 344 K HA 0.055 4.375 4.320 -0.001 0.000 0.284 344 K C 0.160 176.598 176.600 -0.269 0.000 1.046 344 K CA 0.105 56.123 56.287 -0.449 0.000 0.999 344 K CB 0.515 32.794 32.500 -0.369 0.000 0.941 344 K HN 0.337 nan 8.250 nan 0.000 0.474 345 K N 3.310 123.546 120.400 -0.273 0.000 2.401 345 K HA 0.126 4.445 4.320 -0.001 0.000 0.278 345 K C 0.228 176.750 176.600 -0.130 0.000 1.018 345 K CA -0.145 56.058 56.287 -0.139 0.000 0.981 345 K CB 0.501 32.947 32.500 -0.089 0.000 0.933 345 K HN 0.352 nan 8.250 nan 0.000 0.477 346 L N 4.660 125.832 121.223 -0.085 0.000 2.399 346 L HA 0.357 4.696 4.340 -0.001 0.000 0.266 346 L C 0.686 177.524 176.870 -0.053 0.000 1.114 346 L CA -0.803 53.994 54.840 -0.073 0.000 0.804 346 L CB 0.494 42.518 42.059 -0.059 0.000 1.146 346 L HN 0.568 nan 8.230 nan 0.000 0.451 347 I N -1.553 118.987 120.570 -0.050 0.000 2.529 347 I HA 0.133 4.303 4.170 -0.001 0.000 0.284 347 I C 0.069 176.167 176.117 -0.032 0.000 1.082 347 I CA -0.371 60.910 61.300 -0.031 0.000 1.406 347 I CB 0.756 38.744 38.000 -0.020 0.000 1.405 347 I HN 0.527 nan 8.210 nan 0.000 0.548 348 D N 5.595 125.984 120.400 -0.019 0.000 2.357 348 D HA 0.003 4.643 4.640 -0.001 0.000 0.265 348 D C 0.668 176.942 176.300 -0.043 0.000 1.334 348 D CA 0.020 54.009 54.000 -0.019 0.000 0.984 348 D CB 0.623 41.422 40.800 -0.001 0.000 1.077 348 D HN 0.670 nan 8.370 nan 0.000 0.514 349 I N 3.900 124.437 120.570 -0.055 0.000 2.546 349 I HA 0.021 4.191 4.170 -0.001 0.000 0.255 349 I C 2.047 178.100 176.117 -0.107 0.000 1.163 349 I CA 1.017 62.265 61.300 -0.085 0.000 1.457 349 I CB -0.331 37.603 38.000 -0.109 0.000 1.092 349 I HN 0.465 nan 8.210 nan 0.000 0.434 350 G N -0.078 108.663 108.800 -0.097 0.000 2.459 350 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 350 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 350 G C 1.692 176.200 174.900 -0.654 0.000 1.183 350 G CA 1.197 46.157 45.100 -0.232 0.000 0.776 350 G HN 0.319 nan 8.290 nan 0.000 0.552 351 V N 0.994 120.634 119.914 -0.458 0.000 2.295 351 V HA -0.133 3.986 4.120 -0.001 0.000 0.246 351 V C 2.815 178.785 176.094 -0.208 0.000 1.049 351 V CA 1.621 63.691 62.300 -0.384 0.000 1.024 351 V CB -0.364 31.370 31.823 -0.149 0.000 0.648 351 V HN 0.389 nan 8.190 nan 0.000 0.447 352 I N -0.535 119.975 120.570 -0.101 0.000 2.179 352 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 352 I C 2.395 178.548 176.117 0.060 0.000 1.088 352 I CA 1.503 62.809 61.300 0.010 0.000 1.357 352 I CB -0.396 37.649 38.000 0.074 0.000 1.051 352 I HN 0.313 nan 8.210 nan 0.000 0.409 353 L N 0.329 121.571 121.223 0.032 0.000 2.042 353 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 353 L C 2.419 179.307 176.870 0.031 0.000 1.076 353 L CA 2.114 57.012 54.840 0.097 0.000 0.749 353 L CB -0.896 41.163 42.059 -0.000 0.000 0.893 353 L HN 0.166 nan 8.230 nan 0.000 0.432 354 T N -0.619 113.877 114.554 -0.097 0.000 2.746 354 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 354 T C 1.723 176.417 174.700 -0.008 0.000 1.039 354 T CA 1.791 63.839 62.100 -0.086 0.000 1.142 354 T CB -0.206 68.525 68.868 -0.229 0.000 0.866 354 T HN 0.478 nan 8.240 nan 0.000 0.444 355 E N 0.638 120.832 120.200 -0.010 0.000 2.047 355 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 355 E C 2.423 179.063 176.600 0.067 0.000 0.987 355 E CA 0.748 57.165 56.400 0.028 0.000 0.799 355 E CB 0.050 29.762 29.700 0.020 0.000 0.752 355 E HN 0.268 nan 8.360 nan 0.000 0.449 356 K N 0.463 120.918 120.400 0.093 0.000 2.152 356 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 356 K C 2.157 178.839 176.600 0.137 0.000 1.048 356 K CA 0.837 57.192 56.287 0.113 0.000 0.933 356 K CB -0.404 32.182 32.500 0.143 0.000 0.721 356 K HN 0.097 nan 8.250 nan 0.000 0.447 357 V N 1.550 121.537 119.914 0.121 0.000 2.453 357 V HA -0.175 3.944 4.120 -0.001 0.000 0.247 357 V C 2.283 178.488 176.094 0.185 0.000 1.048 357 V CA 1.445 63.828 62.300 0.140 0.000 1.049 357 V CB -0.321 31.549 31.823 0.077 0.000 0.672 357 V HN 0.293 nan 8.190 nan 0.000 0.457 358 K N 0.365 120.841 120.400 0.127 0.000 2.009 358 K HA -0.169 4.151 4.320 -0.001 0.000 0.210 358 K C 2.355 179.025 176.600 0.116 0.000 1.049 358 K CA 1.587 57.941 56.287 0.111 0.000 0.929 358 K CB -0.532 32.013 32.500 0.075 0.000 0.714 358 K HN 0.443 nan 8.250 nan 0.000 0.440 359 A N 1.292 124.179 122.820 0.112 0.000 1.884 359 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 359 A C 2.068 179.729 177.584 0.129 0.000 1.197 359 A CA 1.865 53.962 52.037 0.101 0.000 0.637 359 A CB -1.008 18.049 19.000 0.094 0.000 0.827 359 A HN 0.436 nan 8.150 nan 0.000 0.450 360 F N 0.420 120.397 119.950 0.045 0.000 2.095 360 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 360 F C 1.890 177.750 175.800 0.100 0.000 1.104 360 F CA 2.047 60.084 58.000 0.061 0.000 1.232 360 F CB -0.179 38.855 39.000 0.056 0.000 0.987 360 F HN 0.151 nan 8.300 nan 0.000 0.475 361 L N -0.056 121.241 121.223 0.123 0.000 2.217 361 L HA -0.125 4.215 4.340 -0.001 0.000 0.211 361 L C 2.421 179.296 176.870 0.007 0.000 1.107 361 L CA 1.087 55.962 54.840 0.059 0.000 0.783 361 L CB -0.657 41.502 42.059 0.167 0.000 0.919 361 L HN 0.120 nan 8.230 nan 0.000 0.442 362 K N 0.908 121.314 120.400 0.011 0.000 2.001 362 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 362 K C 2.040 178.609 176.600 -0.052 0.000 1.048 362 K CA 1.262 57.547 56.287 -0.005 0.000 0.932 362 K CB -0.123 32.386 32.500 0.015 0.000 0.715 362 K HN 0.227 nan 8.250 nan 0.000 0.437 363 A N 0.804 123.576 122.820 -0.080 0.000 2.259 363 A HA -0.068 4.252 4.320 -0.001 0.000 0.212 363 A C 0.735 178.213 177.584 -0.176 0.000 1.178 363 A CA 1.012 52.983 52.037 -0.109 0.000 0.734 363 A CB -0.201 18.745 19.000 -0.089 0.000 0.774 363 A HN 0.371 nan 8.150 nan 0.000 0.481 364 N N -0.850 117.722 118.700 -0.214 0.000 2.451 364 N HA 0.109 4.848 4.740 -0.001 0.000 0.271 364 N C 0.329 175.730 175.510 -0.182 0.000 1.410 364 N CA -0.117 52.783 53.050 -0.251 0.000 0.884 364 N CB 0.542 38.795 38.487 -0.391 0.000 1.332 364 N HN 0.404 nan 8.380 nan 0.000 0.498 365 K N 0.431 120.763 120.400 -0.113 0.000 2.218 365 K HA -0.152 4.167 4.320 -0.001 0.000 0.205 365 K C 2.006 178.531 176.600 -0.125 0.000 1.046 365 K CA 1.098 57.338 56.287 -0.078 0.000 0.933 365 K CB 0.106 32.576 32.500 -0.051 0.000 0.728 365 K HN 0.081 nan 8.250 nan 0.000 0.454 366 S N 1.256 116.860 115.700 -0.160 0.000 2.398 366 S HA -0.260 4.209 4.470 -0.001 0.000 0.220 366 S C 2.049 176.490 174.600 -0.265 0.000 1.038 366 S CA 1.737 59.830 58.200 -0.177 0.000 1.080 366 S CB -0.207 62.891 63.200 -0.171 0.000 1.039 366 S HN 0.317 nan 8.310 nan 0.000 0.419 367 R N -0.736 119.501 120.500 -0.438 0.000 2.096 367 R HA -0.056 4.283 4.340 -0.001 0.000 0.235 367 R C -0.206 175.579 176.300 -0.859 0.000 1.127 367 R CA 1.281 56.965 56.100 -0.694 0.000 0.968 367 R CB -0.149 29.550 30.300 -1.000 0.000 0.861 367 R HN 0.559 nan 8.270 nan 0.000 0.440 368 Y N -0.382 119.702 120.300 -0.359 0.000 2.712 368 Y HA 0.347 4.897 4.550 -0.001 0.000 0.328 368 Y C -1.949 173.806 175.900 -0.242 0.000 0.995 368 Y CA -3.498 54.282 58.100 -0.532 0.000 1.283 368 Y CB 1.252 39.383 38.460 -0.549 0.000 1.092 368 Y HN 0.025 nan 8.280 nan 0.000 0.519 369 P HA -0.165 nan 4.420 nan 0.000 0.205 369 P C 0.379 177.706 177.300 0.045 0.000 1.181 369 P CA 1.478 64.579 63.100 0.002 0.000 0.933 369 P CB 0.418 32.139 31.700 0.036 0.000 0.775 370 D N -1.273 119.186 120.400 0.099 0.000 2.423 370 D HA 0.412 5.051 4.640 -0.001 0.000 0.255 370 D C -0.134 176.248 176.300 0.137 0.000 1.174 370 D CA 0.221 54.278 54.000 0.094 0.000 1.008 370 D CB 0.869 41.714 40.800 0.076 0.000 1.101 370 D HN 0.140 nan 8.370 nan 0.000 0.516 371 S N -0.867 114.892 115.700 0.098 0.000 2.756 371 S HA 0.325 4.795 4.470 -0.001 0.000 0.295 371 S C -1.433 173.217 174.600 0.083 0.000 0.945 371 S CA -0.967 57.296 58.200 0.105 0.000 0.838 371 S CB 0.538 63.802 63.200 0.108 0.000 1.042 371 S HN 0.293 nan 8.310 nan 0.000 0.467 372 T N 1.622 116.228 114.554 0.087 0.000 2.912 372 T HA 0.703 5.052 4.350 -0.001 0.000 0.299 372 T C -0.996 173.761 174.700 0.094 0.000 1.052 372 T CA -0.818 61.327 62.100 0.075 0.000 0.996 372 T CB 1.739 70.635 68.868 0.047 0.000 1.070 372 T HN 1.039 nan 8.240 nan 0.000 0.465 373 V N 3.470 123.436 119.914 0.087 0.000 2.407 373 V HA 0.508 4.627 4.120 -0.001 0.000 0.291 373 V C -0.510 175.638 176.094 0.090 0.000 1.018 373 V CA -0.897 61.458 62.300 0.093 0.000 0.842 373 V CB 1.492 33.371 31.823 0.094 0.000 0.996 373 V HN 0.686 nan 8.190 nan 0.000 0.426 374 K N 4.317 124.772 120.400 0.092 0.000 2.292 374 K HA 0.456 4.775 4.320 -0.001 0.000 0.257 374 K C -1.206 175.484 176.600 0.151 0.000 0.940 374 K CA -0.542 55.803 56.287 0.097 0.000 0.811 374 K CB 2.758 35.290 32.500 0.053 0.000 1.120 374 K HN 0.762 nan 8.250 nan 0.000 0.428 375 Y N 3.303 123.610 120.300 0.012 0.000 2.352 375 Y HA 0.503 5.053 4.550 -0.001 0.000 0.339 375 Y C -0.725 175.175 175.900 0.000 0.000 0.992 375 Y CA -0.924 57.179 58.100 0.006 0.000 1.100 375 Y CB 0.968 39.434 38.460 0.009 0.000 1.192 375 Y HN 0.479 nan 8.280 nan 0.000 0.458 376 I N 6.018 126.282 120.570 -0.510 0.000 2.406 376 I HA 0.197 4.367 4.170 -0.001 0.000 0.290 376 I C -1.151 174.504 176.117 -0.769 0.000 0.999 376 I CA -0.687 60.294 61.300 -0.531 0.000 1.124 376 I CB 1.642 39.510 38.000 -0.221 0.000 1.289 376 I HN 0.608 nan 8.210 nan 0.000 0.441 377 D N 9.090 129.068 120.400 -0.704 0.000 2.479 377 D HA 0.271 4.911 4.640 -0.001 0.000 0.247 377 D C -1.777 174.371 176.300 -0.252 0.000 1.119 377 D CA -1.896 51.838 54.000 -0.444 0.000 0.922 377 D CB 1.192 41.778 40.800 -0.357 0.000 1.014 377 D HN 0.259 nan 8.370 nan 0.000 0.510 378 P HA 0.120 nan 4.420 nan 0.000 0.253 378 P C 0.849 178.079 177.300 -0.118 0.000 1.459 378 P CA -0.167 62.859 63.100 -0.123 0.000 0.908 378 P CB 0.538 32.183 31.700 -0.092 0.000 1.470 379 S N 0.537 116.119 115.700 -0.197 0.000 2.377 379 S HA -0.213 4.256 4.470 -0.001 0.000 0.224 379 S C 1.548 176.051 174.600 -0.162 0.000 1.042 379 S CA 1.602 59.656 58.200 -0.244 0.000 1.086 379 S CB -1.099 61.843 63.200 -0.431 0.000 0.995 379 S HN 0.228 nan 8.310 nan 0.000 0.428 380 Y N 1.416 121.718 120.300 0.003 0.000 2.293 380 Y HA 0.059 4.608 4.550 -0.001 0.000 0.291 380 Y C 2.409 178.315 175.900 0.011 0.000 1.137 380 Y CA 0.370 58.477 58.100 0.011 0.000 1.202 380 Y CB -0.822 37.645 38.460 0.012 0.000 0.990 380 Y HN 0.232 nan 8.280 nan 0.000 0.537 381 M N -1.006 118.668 119.600 0.123 0.000 2.296 381 M HA -0.166 4.313 4.480 -0.001 0.000 0.265 381 M C 1.891 178.221 176.300 0.050 0.000 1.064 381 M CA 1.552 56.895 55.300 0.073 0.000 1.109 381 M CB -0.462 32.159 32.600 0.034 0.000 1.396 381 M HN 0.269 nan 8.290 nan 0.000 0.430 382 I N -0.073 120.517 120.570 0.034 0.000 2.277 382 I HA -0.227 3.943 4.170 -0.001 0.000 0.243 382 I C 2.414 178.563 176.117 0.054 0.000 1.094 382 I CA 1.223 62.537 61.300 0.024 0.000 1.393 382 I CB -0.287 37.713 38.000 -0.001 0.000 1.078 382 I HN 0.274 nan 8.210 nan 0.000 0.417 383 R N 0.925 121.476 120.500 0.084 0.000 2.153 383 R HA 0.097 4.436 4.340 -0.001 0.000 0.218 383 R C 1.575 177.944 176.300 0.115 0.000 1.072 383 R CA 1.037 57.201 56.100 0.106 0.000 0.990 383 R CB -0.153 30.228 30.300 0.135 0.000 0.889 383 R HN 0.239 nan 8.270 nan 0.000 0.452 384 A N 0.893 123.783 122.820 0.117 0.000 2.545 384 A HA 0.156 4.476 4.320 -0.001 0.000 0.277 384 A C 0.495 178.131 177.584 0.087 0.000 1.301 384 A CA -0.584 51.515 52.037 0.104 0.000 0.935 384 A CB -0.290 18.770 19.000 0.101 0.000 1.093 384 A HN 0.463 nan 8.150 nan 0.000 0.519 385 C N -1.730 117.617 119.300 0.077 0.000 2.399 385 C HA 0.869 5.329 4.460 -0.001 0.000 0.348 385 C C -2.910 172.113 174.990 0.056 0.000 1.183 385 C CA -2.457 56.595 59.018 0.057 0.000 2.023 385 C CB 1.539 29.303 27.740 0.040 0.000 2.361 385 C HN 0.273 nan 8.230 nan 0.000 0.521 386 P HA 0.389 nan 4.420 nan 0.000 0.274 386 P C -2.650 174.665 177.300 0.024 0.000 1.237 386 P CA -0.952 62.159 63.100 0.018 0.000 0.793 386 P CB -0.364 31.314 31.700 -0.037 0.000 0.977 387 P HA 0.066 nan 4.420 nan 0.000 0.275 387 P C -0.002 177.311 177.300 0.023 0.000 1.227 387 P CA -0.164 62.967 63.100 0.051 0.000 0.781 387 P CB 0.138 31.879 31.700 0.069 0.000 0.906 388 S N 1.761 117.478 115.700 0.028 0.000 2.569 388 S HA 0.126 4.596 4.470 -0.001 0.000 0.274 388 S C 1.565 176.180 174.600 0.025 0.000 1.353 388 S CA 0.121 58.330 58.200 0.016 0.000 1.023 388 S CB 0.057 63.263 63.200 0.011 0.000 0.876 388 S HN 0.526 nan 8.310 nan 0.000 0.540 389 A N 2.335 125.165 122.820 0.017 0.000 1.917 389 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 389 A C 2.234 179.845 177.584 0.045 0.000 1.182 389 A CA 1.798 53.849 52.037 0.023 0.000 0.633 389 A CB -1.162 17.848 19.000 0.018 0.000 0.819 389 A HN 0.925 nan 8.150 nan 0.000 0.448 390 N N -0.199 118.529 118.700 0.046 0.000 2.188 390 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 390 N C 1.066 176.648 175.510 0.120 0.000 1.018 390 N CA 1.479 54.569 53.050 0.067 0.000 0.858 390 N CB -0.320 38.187 38.487 0.033 0.000 0.989 390 N HN 0.407 nan 8.380 nan 0.000 0.426 391 D N 1.160 121.630 120.400 0.117 0.000 2.144 391 D HA -0.050 4.589 4.640 -0.001 0.000 0.199 391 D C 1.866 178.294 176.300 0.213 0.000 0.984 391 D CA 0.658 54.782 54.000 0.206 0.000 0.834 391 D CB -0.133 40.778 40.800 0.184 0.000 0.955 391 D HN 0.195 nan 8.370 nan 0.000 0.465 392 A N 0.794 123.683 122.820 0.115 0.000 1.865 392 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 392 A C 2.184 179.802 177.584 0.056 0.000 1.191 392 A CA 1.244 53.316 52.037 0.059 0.000 0.623 392 A CB -0.890 18.128 19.000 0.029 0.000 0.826 392 A HN 0.283 nan 8.150 nan 0.000 0.444 393 L N -1.344 119.931 121.223 0.088 0.000 2.043 393 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 393 L C 2.214 179.177 176.870 0.155 0.000 1.075 393 L CA 2.325 57.219 54.840 0.091 0.000 0.752 393 L CB -0.755 41.368 42.059 0.107 0.000 0.891 393 L HN 0.468 nan 8.230 nan 0.000 0.432 394 F N -0.837 119.153 119.950 0.067 0.000 2.075 394 F HA -0.298 4.229 4.527 -0.001 0.000 0.297 394 F C 2.576 178.429 175.800 0.087 0.000 1.113 394 F CA 1.865 59.943 58.000 0.130 0.000 1.218 394 F CB -0.428 38.673 39.000 0.168 0.000 0.984 394 F HN 0.179 nan 8.300 nan 0.000 0.472 395 C N 0.671 119.972 119.300 0.002 0.000 2.385 395 C HA -0.267 4.193 4.460 -0.001 0.000 0.275 395 C C 3.131 177.961 174.990 -0.266 0.000 1.207 395 C CA 1.367 60.243 59.018 -0.237 0.000 1.760 395 C CB -1.825 25.765 27.740 -0.250 0.000 2.051 395 C HN 0.663 nan 8.230 nan 0.000 0.467 396 A N -0.164 122.546 122.820 -0.184 0.000 1.933 396 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 396 A C 2.169 179.614 177.584 -0.230 0.000 1.175 396 A CA 2.523 54.440 52.037 -0.200 0.000 0.628 396 A CB -1.005 17.905 19.000 -0.151 0.000 0.814 396 A HN 0.615 nan 8.150 nan 0.000 0.444 397 T N 0.463 114.885 114.554 -0.220 0.000 2.737 397 T HA -0.066 4.283 4.350 -0.001 0.000 0.265 397 T C 1.853 176.295 174.700 -0.431 0.000 1.038 397 T CA 1.395 63.306 62.100 -0.315 0.000 1.144 397 T CB -0.410 68.288 68.868 -0.283 0.000 0.866 397 T HN 0.351 nan 8.240 nan 0.000 0.434 398 L N 0.868 121.853 121.223 -0.397 0.000 1.989 398 L HA -0.168 4.172 4.340 -0.001 0.000 0.211 398 L C 3.080 179.788 176.870 -0.271 0.000 1.071 398 L CA 1.508 56.175 54.840 -0.288 0.000 0.749 398 L CB -0.720 41.186 42.059 -0.256 0.000 0.890 398 L HN 0.262 nan 8.230 nan 0.000 0.431 399 A N -0.906 121.723 122.820 -0.320 0.000 1.902 399 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 399 A C 2.350 179.678 177.584 -0.427 0.000 1.181 399 A CA 2.365 54.170 52.037 -0.386 0.000 0.623 399 A CB -0.899 17.873 19.000 -0.380 0.000 0.818 399 A HN 0.402 nan 8.150 nan 0.000 0.443 400 T N 0.384 114.718 114.554 -0.367 0.000 2.643 400 T HA -0.101 4.249 4.350 -0.001 0.000 0.264 400 T C 1.821 176.265 174.700 -0.427 0.000 1.045 400 T CA 1.580 63.445 62.100 -0.391 0.000 1.155 400 T CB -0.423 68.261 68.868 -0.306 0.000 0.863 400 T HN 0.369 nan 8.240 nan 0.000 0.420 401 L N 0.766 121.817 121.223 -0.287 0.000 2.127 401 L HA -0.134 4.205 4.340 -0.001 0.000 0.211 401 L C 2.959 179.725 176.870 -0.173 0.000 1.089 401 L CA 1.140 55.902 54.840 -0.130 0.000 0.757 401 L CB -0.639 41.339 42.059 -0.136 0.000 0.899 401 L HN 0.249 nan 8.230 nan 0.000 0.434 402 A N -0.344 122.288 122.820 -0.312 0.000 1.908 402 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 402 A C 2.309 179.544 177.584 -0.581 0.000 1.181 402 A CA 1.958 53.640 52.037 -0.592 0.000 0.627 402 A CB -0.798 17.884 19.000 -0.531 0.000 0.818 402 A HN 0.209 nan 8.150 nan 0.000 0.445 403 V N -0.651 118.993 119.914 -0.450 0.000 2.427 403 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 403 V C 2.240 178.207 176.094 -0.213 0.000 1.051 403 V CA 2.183 64.330 62.300 -0.255 0.000 1.048 403 V CB -1.174 30.448 31.823 -0.336 0.000 0.666 403 V HN 0.732 nan 8.190 nan 0.000 0.456 404 H N -0.212 118.782 119.070 -0.126 0.000 2.293 404 H HA -0.132 4.424 4.556 -0.001 0.000 0.300 404 H C 2.516 177.813 175.328 -0.052 0.000 1.082 404 H CA 1.568 57.598 56.048 -0.029 0.000 1.308 404 H CB 0.207 29.998 29.762 0.049 0.000 1.375 404 H HN 0.342 nan 8.280 nan 0.000 0.495 405 E N 0.431 120.674 120.200 0.072 0.000 2.072 405 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 405 E C 2.457 179.123 176.600 0.111 0.000 0.982 405 E CA 0.796 57.265 56.400 0.115 0.000 0.803 405 E CB -0.228 29.611 29.700 0.233 0.000 0.755 405 E HN 0.469 nan 8.360 nan 0.000 0.453 406 A N 1.279 124.082 122.820 -0.028 0.000 1.930 406 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 406 A C 2.180 179.864 177.584 0.166 0.000 1.175 406 A CA 1.198 53.276 52.037 0.067 0.000 0.627 406 A CB -0.322 18.585 19.000 -0.156 0.000 0.815 406 A HN 0.107 nan 8.150 nan 0.000 0.443 407 M N -0.230 119.390 119.600 0.035 0.000 2.108 407 M HA -0.105 4.374 4.480 -0.001 0.000 0.261 407 M C 2.057 178.479 176.300 0.202 0.000 1.066 407 M CA 1.494 56.842 55.300 0.079 0.000 1.107 407 M CB -1.386 30.968 32.600 -0.411 0.000 1.356 407 M HN 0.442 nan 8.290 nan 0.000 0.406 408 A N -0.365 122.532 122.820 0.129 0.000 2.346 408 A HA 0.416 4.736 4.320 -0.001 0.000 0.242 408 A C 1.485 179.113 177.584 0.073 0.000 1.323 408 A CA 0.672 52.780 52.037 0.119 0.000 0.940 408 A CB -1.382 17.680 19.000 0.104 0.000 0.943 408 A HN 0.718 nan 8.150 nan 0.000 0.501 409 G N -1.724 107.104 108.800 0.046 0.000 2.168 409 G HA2 0.017 3.977 3.960 -0.001 0.000 0.257 409 G HA3 0.017 3.977 3.960 -0.001 0.000 0.257 409 G C 0.463 175.336 174.900 -0.044 0.000 0.997 409 G CA 0.435 45.439 45.100 -0.160 0.000 0.708 409 G HN 1.702 nan 8.290 nan 0.000 0.520 410 A N -0.631 122.254 122.820 0.107 0.000 2.425 410 A HA 0.795 5.115 4.320 -0.001 0.000 0.249 410 A C 0.583 178.268 177.584 0.169 0.000 1.084 410 A CA 1.233 53.359 52.037 0.149 0.000 0.781 410 A CB 0.976 20.144 19.000 0.280 0.000 1.019 410 A HN 1.538 nan 8.150 nan 0.000 0.490 411 T N -0.193 114.382 114.554 0.035 0.000 2.840 411 T HA 0.539 4.888 4.350 -0.001 0.000 0.317 411 T C 0.533 175.180 174.700 -0.089 0.000 1.401 411 T CA 0.842 62.937 62.100 -0.010 0.000 1.028 411 T CB 0.879 69.742 68.868 -0.008 0.000 1.317 411 T HN 2.497 nan 8.240 nan 0.000 0.495 412 G N 0.961 109.697 108.800 -0.106 0.000 2.143 412 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.248 412 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.248 412 G C 0.571 175.374 174.900 -0.161 0.000 0.991 412 G CA 0.574 45.609 45.100 -0.108 0.000 0.689 412 G HN 1.753 nan 8.290 nan 0.000 0.522 413 C N -1.137 117.995 119.300 -0.280 0.000 3.044 413 C HA 0.943 5.402 4.460 -0.001 0.000 0.315 413 C C 0.272 174.941 174.990 -0.535 0.000 1.320 413 C CA -1.262 57.544 59.018 -0.353 0.000 1.582 413 C CB 1.431 28.965 27.740 -0.342 0.000 2.039 413 C HN 1.200 nan 8.230 nan 0.000 0.466 414 I N -0.560 119.790 120.570 -0.367 0.000 2.797 414 I HA 0.734 4.904 4.170 -0.001 0.000 0.307 414 I C -0.605 175.429 176.117 -0.138 0.000 1.033 414 I CA -0.912 60.232 61.300 -0.260 0.000 1.071 414 I CB 1.491 39.452 38.000 -0.065 0.000 1.255 414 I HN 0.878 nan 8.210 nan 0.000 0.445 415 I N 3.475 124.118 120.570 0.121 0.000 2.440 415 I HA 0.793 4.963 4.170 -0.001 0.000 0.294 415 I C -0.045 176.185 176.117 0.187 0.000 0.995 415 I CA 0.001 61.450 61.300 0.248 0.000 1.306 415 I CB 1.135 39.377 38.000 0.403 0.000 1.407 415 I HN 0.979 nan 8.210 nan 0.000 0.501 416 A N 7.824 130.749 122.820 0.175 0.000 2.567 416 A HA 0.734 5.053 4.320 -0.001 0.000 0.289 416 A C -1.356 176.265 177.584 0.061 0.000 1.177 416 A CA -0.771 51.340 52.037 0.124 0.000 0.694 416 A CB 1.869 20.921 19.000 0.087 0.000 1.292 416 A HN 0.656 nan 8.150 nan 0.000 0.425 417 M N 0.923 120.515 119.600 -0.013 0.000 2.204 417 M HA 0.489 4.969 4.480 -0.001 0.000 0.293 417 M C -1.317 174.862 176.300 -0.201 0.000 0.994 417 M CA -0.171 55.028 55.300 -0.169 0.000 0.925 417 M CB 1.616 34.096 32.600 -0.200 0.000 1.577 417 M HN 0.814 nan 8.290 nan 0.000 0.439 418 R N 1.996 122.366 120.500 -0.218 0.000 2.686 418 R HA 0.418 4.758 4.340 -0.001 0.000 0.283 418 R C -0.758 175.483 176.300 -0.098 0.000 0.978 418 R CA -0.640 55.214 56.100 -0.410 0.000 0.897 418 R CB 1.420 31.462 30.300 -0.430 0.000 1.192 418 R HN 0.915 nan 8.270 nan 0.000 0.457 419 H N 1.513 120.700 119.070 0.195 0.000 2.655 419 H HA -0.226 4.330 4.556 -0.001 0.000 0.313 419 H C -0.207 175.156 175.328 0.058 0.000 1.141 419 H CA 0.736 56.865 56.048 0.135 0.000 1.138 419 H CB -1.207 28.605 29.762 0.084 0.000 1.446 419 H HN 0.828 nan 8.280 nan 0.000 0.415 420 N N -1.447 117.313 118.700 0.101 0.000 2.741 420 N HA -0.207 4.533 4.740 -0.001 0.000 0.251 420 N C -0.981 174.556 175.510 0.044 0.000 1.112 420 N CA 1.463 54.543 53.050 0.051 0.000 0.750 420 N CB -0.575 37.958 38.487 0.077 0.000 1.119 420 N HN 0.694 nan 8.380 nan 0.000 0.561 421 N N -1.114 117.593 118.700 0.012 0.000 2.240 421 N HA 0.441 5.181 4.740 -0.001 0.000 0.302 421 N C -1.286 174.182 175.510 -0.069 0.000 1.106 421 N CA -0.576 52.506 53.050 0.052 0.000 0.778 421 N CB 0.994 39.553 38.487 0.121 0.000 1.431 421 N HN 0.056 nan 8.380 nan 0.000 0.479 422 Y N 1.599 121.964 120.300 0.109 0.000 2.327 422 Y HA 0.443 4.992 4.550 -0.001 0.000 0.336 422 Y C 0.436 176.390 175.900 0.091 0.000 1.035 422 Y CA -0.605 57.555 58.100 0.099 0.000 1.165 422 Y CB 0.470 38.980 38.460 0.083 0.000 1.181 422 Y HN 0.305 nan 8.280 nan 0.000 0.494 423 I N 0.877 121.568 120.570 0.201 0.000 3.002 423 I HA 0.616 4.785 4.170 -0.001 0.000 0.310 423 I C -1.467 174.733 176.117 0.138 0.000 1.087 423 I CA -1.275 60.113 61.300 0.148 0.000 1.017 423 I CB 2.290 40.366 38.000 0.127 0.000 1.226 423 I HN 0.357 nan 8.210 nan 0.000 0.443 424 L N 3.957 125.235 121.223 0.091 0.000 2.309 424 L HA 0.677 5.016 4.340 -0.001 0.000 0.282 424 L C -0.829 176.027 176.870 -0.025 0.000 1.036 424 L CA -0.961 53.907 54.840 0.046 0.000 0.806 424 L CB 1.814 43.901 42.059 0.048 0.000 1.220 424 L HN 0.417 nan 8.230 nan 0.000 0.429 425 V N 3.516 123.377 119.914 -0.088 0.000 2.623 425 V HA 0.321 4.440 4.120 -0.001 0.000 0.304 425 V C -2.405 173.574 176.094 -0.192 0.000 1.054 425 V CA -1.805 60.392 62.300 -0.172 0.000 0.882 425 V CB 2.131 33.830 31.823 -0.208 0.000 1.002 425 V HN 0.589 nan 8.190 nan 0.000 0.424 426 P HA 0.279 nan 4.420 nan 0.000 0.267 426 P C 1.124 178.332 177.300 -0.154 0.000 1.205 426 P CA 0.133 63.134 63.100 -0.165 0.000 0.765 426 P CB 0.738 32.353 31.700 -0.142 0.000 0.828 427 I N 2.485 122.981 120.570 -0.123 0.000 2.185 427 I HA -0.349 3.821 4.170 -0.001 0.000 0.246 427 I C 2.136 178.213 176.117 -0.067 0.000 1.088 427 I CA 1.772 63.021 61.300 -0.084 0.000 1.347 427 I CB -0.436 37.528 38.000 -0.060 0.000 1.041 427 I HN 0.453 nan 8.210 nan 0.000 0.415 428 K N 0.277 120.635 120.400 -0.070 0.000 2.044 428 K HA -0.178 4.141 4.320 -0.001 0.000 0.210 428 K C 2.097 178.662 176.600 -0.060 0.000 1.049 428 K CA 1.629 57.884 56.287 -0.053 0.000 0.927 428 K CB -0.454 32.015 32.500 -0.051 0.000 0.713 428 K HN 0.219 nan 8.250 nan 0.000 0.443 429 V N 1.501 121.347 119.914 -0.114 0.000 2.261 429 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 429 V C 2.490 178.531 176.094 -0.089 0.000 1.047 429 V CA 2.124 64.333 62.300 -0.151 0.000 1.015 429 V CB -0.854 30.744 31.823 -0.374 0.000 0.642 429 V HN 0.374 nan 8.190 nan 0.000 0.446 430 A N 0.784 123.534 122.820 -0.117 0.000 1.908 430 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 430 A C 2.327 179.941 177.584 0.050 0.000 1.181 430 A CA 2.504 54.537 52.037 -0.007 0.000 0.627 430 A CB -1.021 17.961 19.000 -0.030 0.000 0.818 430 A HN 0.661 nan 8.150 nan 0.000 0.445 431 T N -3.509 111.059 114.554 0.023 0.000 3.148 431 T HA 0.130 4.480 4.350 -0.001 0.000 0.253 431 T C 1.437 176.170 174.700 0.055 0.000 1.134 431 T CA 1.118 63.244 62.100 0.043 0.000 1.051 431 T CB 0.093 68.979 68.868 0.030 0.000 0.959 431 T HN 0.215 nan 8.240 nan 0.000 0.525 432 S N 0.529 116.263 115.700 0.056 0.000 2.492 432 S HA 0.331 4.801 4.470 -0.001 0.000 0.218 432 S C 0.720 175.368 174.600 0.080 0.000 1.016 432 S CA -0.064 58.172 58.200 0.059 0.000 0.916 432 S CB 0.232 63.457 63.200 0.041 0.000 0.791 432 S HN 0.645 nan 8.310 nan 0.000 0.513 433 V N 0.846 120.828 119.914 0.113 0.000 3.040 433 V HA 0.771 4.891 4.120 -0.001 0.000 0.312 433 V C -0.926 175.240 176.094 0.121 0.000 1.115 433 V CA -1.498 60.871 62.300 0.115 0.000 0.998 433 V CB 1.969 33.873 31.823 0.136 0.000 1.042 433 V HN 0.342 nan 8.190 nan 0.000 0.433 434 R N 0.950 121.511 120.500 0.101 0.000 2.725 434 R HA 0.715 5.055 4.340 -0.001 0.000 0.277 434 R C -0.859 175.501 176.300 0.100 0.000 0.987 434 R CA -0.938 55.226 56.100 0.107 0.000 0.901 434 R CB 2.531 32.905 30.300 0.123 0.000 1.207 434 R HN 0.785 nan 8.270 nan 0.000 0.463 435 R N 1.373 121.947 120.500 0.122 0.000 2.441 435 R HA 0.495 4.835 4.340 -0.001 0.000 0.284 435 R C -1.061 175.402 176.300 0.271 0.000 1.070 435 R CA -0.440 55.764 56.100 0.173 0.000 1.047 435 R CB 1.402 31.774 30.300 0.119 0.000 1.016 435 R HN 0.459 nan 8.270 nan 0.000 0.477 436 V N 4.887 124.947 119.914 0.243 0.000 2.971 436 V HA 0.255 4.374 4.120 -0.001 0.000 0.309 436 V C -0.346 175.693 176.094 -0.091 0.000 1.130 436 V CA -0.961 61.342 62.300 0.005 0.000 0.964 436 V CB 2.355 34.155 31.823 -0.039 0.000 1.029 436 V HN 0.697 nan 8.190 nan 0.000 0.427 437 L N 3.512 124.413 121.223 -0.537 0.000 2.525 437 L HA 0.117 4.456 4.340 -0.001 0.000 0.278 437 L C 0.196 176.963 176.870 -0.172 0.000 1.218 437 L CA 0.534 55.137 54.840 -0.396 0.000 0.878 437 L CB 0.255 42.001 42.059 -0.523 0.000 1.127 437 L HN 0.651 nan 8.230 nan 0.000 0.492 438 D N 4.171 124.551 120.400 -0.034 0.000 2.359 438 D HA 0.137 4.776 4.640 -0.001 0.000 0.230 438 D C 0.912 177.202 176.300 -0.017 0.000 1.118 438 D CA -0.290 53.697 54.000 -0.022 0.000 0.844 438 D CB 1.330 42.153 40.800 0.037 0.000 1.059 438 D HN 0.407 nan 8.370 nan 0.000 0.493 439 L N 3.575 124.736 121.223 -0.104 0.000 2.456 439 L HA -0.056 4.283 4.340 -0.001 0.000 0.224 439 L C 1.956 178.922 176.870 0.160 0.000 1.148 439 L CA 0.518 55.307 54.840 -0.085 0.000 0.825 439 L CB -0.133 41.786 42.059 -0.234 0.000 0.937 439 L HN 0.216 nan 8.230 nan 0.000 0.450 440 R N 0.332 120.887 120.500 0.093 0.000 2.317 440 R HA 0.216 4.556 4.340 -0.001 0.000 0.208 440 R C 0.867 177.227 176.300 0.101 0.000 0.914 440 R CA 0.213 56.371 56.100 0.097 0.000 1.060 440 R CB -0.350 29.983 30.300 0.054 0.000 1.015 440 R HN 0.159 nan 8.270 nan 0.000 0.498 441 G N 0.459 109.335 108.800 0.126 0.000 2.562 441 G HA2 0.057 4.017 3.960 -0.001 0.000 0.275 441 G HA3 0.057 4.017 3.960 -0.001 0.000 0.275 441 G C 0.518 175.487 174.900 0.114 0.000 1.196 441 G CA -0.417 44.749 45.100 0.110 0.000 0.908 441 G HN -0.079 nan 8.290 nan 0.000 0.524 442 Q N -0.622 119.223 119.800 0.075 0.000 2.096 442 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 442 Q C 2.599 178.635 176.000 0.059 0.000 0.982 442 Q CA 0.955 56.788 55.803 0.051 0.000 0.850 442 Q CB -0.474 28.280 28.738 0.027 0.000 0.901 442 Q HN 0.507 nan 8.270 nan 0.000 0.422 443 L N -0.042 121.240 121.223 0.099 0.000 1.970 443 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 443 L C 2.059 179.001 176.870 0.121 0.000 1.071 443 L CA 1.977 56.888 54.840 0.118 0.000 0.751 443 L CB -1.025 41.149 42.059 0.191 0.000 0.889 443 L HN 0.429 nan 8.230 nan 0.000 0.432 444 W N 0.661 121.971 121.300 0.018 0.000 2.374 444 W HA -0.213 4.446 4.660 -0.000 0.000 0.288 444 W C 2.482 179.000 176.519 -0.003 0.000 1.218 444 W CA 1.598 58.943 57.345 -0.001 0.000 1.245 444 W CB -0.038 29.414 29.460 -0.012 0.000 1.126 444 W HN 0.249 nan 8.180 nan 0.000 0.545 445 R N -0.003 120.499 120.500 0.003 0.000 2.096 445 R HA -0.187 4.152 4.340 -0.001 0.000 0.235 445 R C 2.270 178.475 176.300 -0.158 0.000 1.127 445 R CA 1.622 57.677 56.100 -0.075 0.000 0.968 445 R CB -0.610 29.690 30.300 0.000 0.000 0.861 445 R HN 0.331 nan 8.270 nan 0.000 0.440 446 Q N 0.044 119.764 119.800 -0.135 0.000 2.119 446 Q HA -0.090 4.249 4.340 -0.001 0.000 0.201 446 Q C 2.183 178.038 176.000 -0.240 0.000 0.972 446 Q CA 1.240 56.957 55.803 -0.144 0.000 0.847 446 Q CB 0.126 28.813 28.738 -0.084 0.000 0.903 446 Q HN 0.170 nan 8.270 nan 0.000 0.433 447 V N 1.081 120.759 119.914 -0.393 0.000 2.343 447 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 447 V C 2.123 177.879 176.094 -0.563 0.000 1.051 447 V CA 1.873 63.837 62.300 -0.561 0.000 1.036 447 V CB -0.543 30.661 31.823 -1.032 0.000 0.654 447 V HN 0.319 nan 8.190 nan 0.000 0.451 448 R N -0.002 120.125 120.500 -0.622 0.000 2.073 448 R HA -0.202 4.138 4.340 -0.001 0.000 0.234 448 R C 2.382 178.556 176.300 -0.210 0.000 1.134 448 R CA 1.742 57.617 56.100 -0.375 0.000 0.952 448 R CB -0.458 29.679 30.300 -0.272 0.000 0.850 448 R HN 0.645 nan 8.270 nan 0.000 0.433 449 E N 1.564 121.656 120.200 -0.179 0.000 2.048 449 E HA -0.242 4.108 4.350 -0.001 0.000 0.202 449 E C 2.030 178.565 176.600 -0.108 0.000 1.021 449 E CA 2.031 58.361 56.400 -0.118 0.000 0.825 449 E CB -0.144 29.497 29.700 -0.098 0.000 0.756 449 E HN 0.490 nan 8.360 nan 0.000 0.454 450 I N -0.094 120.400 120.570 -0.127 0.000 2.676 450 I HA -0.008 4.162 4.170 -0.001 0.000 0.259 450 I C 1.002 177.068 176.117 -0.086 0.000 1.194 450 I CA 0.687 61.929 61.300 -0.098 0.000 1.473 450 I CB -0.589 37.351 38.000 -0.101 0.000 1.096 450 I HN -0.030 nan 8.210 nan 0.000 0.443 451 T N 0.189 114.672 114.554 -0.119 0.000 2.899 451 T HA 0.488 4.838 4.350 -0.001 0.000 0.284 451 T C 0.291 174.963 174.700 -0.046 0.000 1.004 451 T CA -0.648 61.397 62.100 -0.092 0.000 1.043 451 T CB 1.848 70.632 68.868 -0.139 0.000 1.013 451 T HN 0.037 nan 8.240 nan 0.000 0.518 452 V N 2.489 122.397 119.914 -0.010 0.000 2.872 452 V HA 0.027 4.146 4.120 -0.001 0.000 0.302 452 V C 0.114 176.211 176.094 0.004 0.000 1.166 452 V CA 0.433 62.750 62.300 0.028 0.000 1.298 452 V CB -0.312 31.522 31.823 0.018 0.000 0.894 452 V HN 0.913 nan 8.190 nan 0.000 0.509 453 D N 3.342 123.755 120.400 0.021 0.000 2.362 453 D HA 0.422 5.061 4.640 -0.001 0.000 0.247 453 D C 0.746 177.063 176.300 0.029 0.000 1.050 453 D CA -0.633 53.375 54.000 0.013 0.000 0.839 453 D CB 2.025 42.825 40.800 0.000 0.000 1.283 453 D HN 0.263 nan 8.370 nan 0.000 0.477 454 L N 0.973 122.214 121.223 0.030 0.000 1.994 454 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 454 L C 1.957 178.847 176.870 0.033 0.000 1.071 454 L CA 1.342 56.203 54.840 0.034 0.000 0.745 454 L CB -0.192 41.889 42.059 0.037 0.000 0.892 454 L HN 0.503 nan 8.230 nan 0.000 0.431 455 G N -0.081 108.736 108.800 0.029 0.000 3.397 455 G HA2 0.073 4.032 3.960 -0.001 0.000 0.248 455 G HA3 0.073 4.032 3.960 -0.001 0.000 0.248 455 G C 0.041 174.953 174.900 0.020 0.000 1.284 455 G CA 0.240 45.355 45.100 0.025 0.000 1.570 455 G HN 0.362 nan 8.290 nan 0.000 0.587 456 S N -0.730 114.984 115.700 0.023 0.000 2.561 456 S HA 0.342 4.811 4.470 -0.001 0.000 0.303 456 S C -0.842 173.773 174.600 0.026 0.000 1.110 456 S CA -0.916 57.295 58.200 0.018 0.000 1.034 456 S CB 2.355 65.561 63.200 0.010 0.000 1.010 456 S HN 0.056 nan 8.310 nan 0.000 0.482 457 D N 2.942 123.355 120.400 0.022 0.000 2.455 457 D HA 0.007 4.647 4.640 -0.001 0.000 0.265 457 D C 1.371 177.691 176.300 0.034 0.000 1.284 457 D CA 0.101 54.117 54.000 0.026 0.000 0.944 457 D CB 0.467 41.279 40.800 0.020 0.000 1.121 457 D HN 0.341 nan 8.370 nan 0.000 0.525 458 V N 5.449 125.393 119.914 0.050 0.000 2.277 458 V HA -0.311 3.808 4.120 -0.001 0.000 0.253 458 V C 2.584 178.716 176.094 0.063 0.000 1.067 458 V CA 2.445 64.789 62.300 0.073 0.000 1.047 458 V CB -0.498 31.380 31.823 0.092 0.000 0.649 458 V HN 0.637 nan 8.190 nan 0.000 0.447 459 R N -0.424 120.106 120.500 0.050 0.000 2.092 459 R HA -0.126 4.213 4.340 -0.001 0.000 0.226 459 R C 2.353 178.670 176.300 0.028 0.000 1.140 459 R CA 1.981 58.106 56.100 0.042 0.000 0.910 459 R CB -0.464 29.856 30.300 0.034 0.000 0.822 459 R HN 0.431 nan 8.270 nan 0.000 0.433 460 L N 0.678 121.912 121.223 0.020 0.000 2.187 460 L HA -0.174 4.166 4.340 -0.001 0.000 0.213 460 L C 2.668 179.539 176.870 0.001 0.000 1.100 460 L CA 1.116 55.962 54.840 0.010 0.000 0.765 460 L CB -0.488 41.577 42.059 0.008 0.000 0.904 460 L HN 0.453 nan 8.230 nan 0.000 0.437 461 A N 0.357 123.176 122.820 -0.001 0.000 1.877 461 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 461 A C 2.423 179.981 177.584 -0.043 0.000 1.186 461 A CA 1.851 53.873 52.037 -0.025 0.000 0.620 461 A CB -0.485 18.498 19.000 -0.029 0.000 0.822 461 A HN 0.384 nan 8.150 nan 0.000 0.443 462 R N -0.095 120.392 120.500 -0.021 0.000 2.115 462 R HA -0.059 4.280 4.340 -0.001 0.000 0.226 462 R C 2.178 178.478 176.300 -0.000 0.000 1.100 462 R CA 1.587 57.678 56.100 -0.015 0.000 0.980 462 R CB -0.239 30.088 30.300 0.045 0.000 0.875 462 R HN 0.517 nan 8.270 nan 0.000 0.445 463 K N 0.617 121.021 120.400 0.007 0.000 2.097 463 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 463 K C 1.568 178.168 176.600 -0.000 0.000 1.049 463 K CA 1.396 57.688 56.287 0.008 0.000 0.933 463 K CB -0.023 32.483 32.500 0.011 0.000 0.717 463 K HN 0.282 nan 8.250 nan 0.000 0.442 464 L N 0.367 121.585 121.223 -0.009 0.000 2.554 464 L HA 0.042 4.381 4.340 -0.001 0.000 0.226 464 L C 2.239 179.097 176.870 -0.020 0.000 1.137 464 L CA 0.190 55.022 54.840 -0.013 0.000 0.863 464 L CB -0.153 41.897 42.059 -0.015 0.000 0.985 464 L HN 0.324 nan 8.230 nan 0.000 0.451 465 E N 1.696 121.880 120.200 -0.027 0.000 2.011 465 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 465 E C 2.240 178.834 176.600 -0.010 0.000 0.979 465 E CA 0.963 57.344 56.400 -0.031 0.000 0.822 465 E CB -0.002 29.665 29.700 -0.055 0.000 0.782 465 E HN 0.456 nan 8.360 nan 0.000 0.459 466 I N -0.808 119.763 120.570 0.001 0.000 2.502 466 I HA -0.250 3.920 4.170 -0.001 0.000 0.258 466 I C 2.248 178.369 176.117 0.008 0.000 1.172 466 I CA 1.178 62.484 61.300 0.011 0.000 1.430 466 I CB -0.536 37.476 38.000 0.021 0.000 1.086 466 I HN 0.053 nan 8.210 nan 0.000 0.440 467 R N 1.252 121.754 120.500 0.004 0.000 2.062 467 R HA 0.013 4.353 4.340 -0.001 0.000 0.229 467 R C 2.553 178.854 176.300 0.001 0.000 1.128 467 R CA 1.037 57.138 56.100 0.003 0.000 0.960 467 R CB -0.248 30.053 30.300 0.002 0.000 0.855 467 R HN 0.321 nan 8.270 nan 0.000 0.432 468 R N 0.596 121.094 120.500 -0.003 0.000 2.133 468 R HA -0.211 4.129 4.340 -0.001 0.000 0.247 468 R C 2.007 178.307 176.300 -0.000 0.000 1.151 468 R CA 1.803 57.901 56.100 -0.004 0.000 0.971 468 R CB -0.164 30.130 30.300 -0.010 0.000 0.866 468 R HN 0.401 nan 8.270 nan 0.000 0.447 469 E N 0.394 120.596 120.200 0.002 0.000 2.028 469 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 469 E C 2.116 178.720 176.600 0.008 0.000 0.984 469 E CA 0.818 57.222 56.400 0.006 0.000 0.800 469 E CB -0.092 29.614 29.700 0.010 0.000 0.758 469 E HN 0.230 nan 8.360 nan 0.000 0.448 470 L N 1.320 122.548 121.223 0.009 0.000 2.051 470 L HA -0.291 4.048 4.340 -0.001 0.000 0.214 470 L C 2.661 179.537 176.870 0.009 0.000 1.076 470 L CA 1.418 56.264 54.840 0.010 0.000 0.758 470 L CB -0.494 41.570 42.059 0.010 0.000 0.890 470 L HN 0.263 nan 8.230 nan 0.000 0.433 471 E N 0.183 120.387 120.200 0.007 0.000 2.007 471 E HA -0.319 4.031 4.350 -0.001 0.000 0.203 471 E C 2.189 178.794 176.600 0.007 0.000 1.020 471 E CA 1.435 57.839 56.400 0.006 0.000 0.845 471 E CB -0.154 29.548 29.700 0.003 0.000 0.779 471 E HN 0.403 nan 8.360 nan 0.000 0.466 472 A N 1.967 124.790 122.820 0.005 0.000 1.923 472 A HA -0.303 4.017 4.320 -0.001 0.000 0.222 472 A C 2.359 179.948 177.584 0.008 0.000 1.258 472 A CA 2.717 54.758 52.037 0.005 0.000 0.670 472 A CB -1.505 17.498 19.000 0.004 0.000 0.834 472 A HN 0.679 nan 8.150 nan 0.000 0.470 473 I N -2.493 118.082 120.570 0.009 0.000 2.361 473 I HA -0.236 3.934 4.170 -0.001 0.000 0.251 473 I C 1.809 177.935 176.117 0.016 0.000 1.133 473 I CA 2.558 63.865 61.300 0.011 0.000 1.413 473 I CB -0.652 37.354 38.000 0.011 0.000 1.073 473 I HN 0.315 nan 8.210 nan 0.000 0.424 474 N N 1.228 119.938 118.700 0.017 0.000 2.171 474 N HA -0.167 4.572 4.740 -0.001 0.000 0.184 474 N C 1.945 177.470 175.510 0.025 0.000 1.021 474 N CA 1.267 54.332 53.050 0.024 0.000 0.854 474 N CB -0.194 38.305 38.487 0.020 0.000 0.994 474 N HN 0.291 nan 8.380 nan 0.000 0.426 475 R N 1.556 122.067 120.500 0.017 0.000 2.096 475 R HA -0.099 4.241 4.340 -0.001 0.000 0.240 475 R C 1.572 177.883 176.300 0.018 0.000 1.139 475 R CA 1.621 57.731 56.100 0.016 0.000 0.952 475 R CB -0.680 29.626 30.300 0.010 0.000 0.854 475 R HN 0.203 nan 8.270 nan 0.000 0.436 476 N N 0.348 119.056 118.700 0.014 0.000 2.036 476 N HA -0.184 4.555 4.740 -0.001 0.000 0.195 476 N C 1.692 177.211 175.510 0.014 0.000 1.037 476 N CA 1.399 54.454 53.050 0.009 0.000 0.855 476 N CB -0.392 38.097 38.487 0.004 0.000 1.033 476 N HN 0.189 nan 8.380 nan 0.000 0.423 477 R N 1.036 121.551 120.500 0.026 0.000 2.105 477 R HA -0.104 4.236 4.340 -0.001 0.000 0.239 477 R C 1.052 177.411 176.300 0.099 0.000 1.135 477 R CA 1.335 57.462 56.100 0.046 0.000 0.967 477 R CB -0.465 29.878 30.300 0.073 0.000 0.861 477 R HN 0.286 nan 8.270 nan 0.000 0.442 478 D N -0.466 119.987 120.400 0.088 0.000 2.075 478 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 478 D C 1.881 178.233 176.300 0.085 0.000 0.985 478 D CA 1.551 55.611 54.000 0.100 0.000 0.834 478 D CB -0.351 40.481 40.800 0.055 0.000 0.987 478 D HN 0.164 nan 8.370 nan 0.000 0.452 479 R N 0.564 121.091 120.500 0.046 0.000 2.165 479 R HA -0.192 4.148 4.340 -0.001 0.000 0.254 479 R C 1.878 178.193 176.300 0.024 0.000 1.153 479 R CA 1.458 57.575 56.100 0.029 0.000 0.971 479 R CB -0.541 29.768 30.300 0.014 0.000 0.878 479 R HN 0.243 nan 8.270 nan 0.000 0.449 480 L N -1.027 120.201 121.223 0.009 0.000 2.307 480 L HA -0.015 4.324 4.340 -0.001 0.000 0.211 480 L C 2.501 179.343 176.870 -0.047 0.000 1.099 480 L CA 0.488 55.308 54.840 -0.033 0.000 0.816 480 L CB -0.502 41.515 42.059 -0.070 0.000 0.952 480 L HN 0.296 nan 8.230 nan 0.000 0.455 481 H N 0.976 120.046 119.070 0.000 0.000 2.326 481 H HA -0.114 4.441 4.556 -0.001 0.000 0.301 481 H C 1.390 176.717 175.328 -0.000 0.000 1.081 481 H CA 1.254 57.302 56.048 0.000 0.000 1.334 481 H CB 0.080 29.842 29.762 0.000 0.000 1.385 481 H HN 0.377 nan 8.280 nan 0.000 0.504 482 E N 1.048 121.329 120.200 0.135 0.000 2.499 482 E HA -0.073 4.277 4.350 -0.001 0.000 0.207 482 E C 0.145 176.772 176.600 0.045 0.000 1.175 482 E CA 0.261 56.703 56.400 0.070 0.000 0.932 482 E CB 0.047 29.776 29.700 0.048 0.000 0.906 482 E HN 0.582 nan 8.360 nan 0.000 0.556 483 E N 0.000 120.226 120.200 0.043 0.000 2.725 483 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 483 E CA 0.000 56.413 56.400 0.022 0.000 0.976 483 E CB 0.000 29.701 29.700 0.001 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440