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 1oi9_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.596 174.600 -0.007 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 0 S CB 0.000 63.208 63.200 0.014 0.000 0.593 1 M N 2.761 122.335 119.600 -0.044 0.000 2.356 1 M HA 0.282 4.763 4.480 0.000 0.000 0.262 1 M C 1.326 177.614 176.300 -0.021 0.000 1.097 1 M CA 0.384 55.658 55.300 -0.043 0.000 0.991 1 M CB -0.619 31.806 32.600 -0.292 0.000 1.450 1 M HN 0.631 nan 8.290 nan 0.000 0.495 2 E N 0.415 120.581 120.200 -0.056 0.000 2.171 2 E HA -0.212 4.138 4.350 0.000 0.000 0.197 2 E C 1.087 177.616 176.600 -0.118 0.000 0.997 2 E CA 1.515 57.872 56.400 -0.073 0.000 0.810 2 E CB -0.286 29.373 29.700 -0.067 0.000 0.738 2 E HN 0.325 nan 8.360 nan 0.000 0.467 3 N N -0.238 118.331 118.700 -0.217 0.000 2.515 3 N HA 0.046 4.786 4.740 0.000 0.000 0.185 3 N C -0.749 174.485 175.510 -0.460 0.000 1.109 3 N CA 0.473 53.301 53.050 -0.370 0.000 0.903 3 N CB 0.081 38.271 38.487 -0.495 0.000 0.969 3 N HN 0.117 nan 8.380 nan 0.000 0.450 4 F N 0.700 120.586 119.950 -0.107 0.000 2.415 4 F HA 0.303 4.830 4.527 0.000 0.000 0.348 4 F C 0.658 176.395 175.800 -0.104 0.000 1.119 4 F CA -1.077 56.857 58.000 -0.109 0.000 1.069 4 F CB 1.331 40.247 39.000 -0.140 0.000 1.124 4 F HN -0.239 nan 8.300 nan 0.000 0.472 5 Q N 3.547 123.407 119.800 0.100 0.000 2.368 5 Q HA 0.310 4.650 4.340 0.000 0.000 0.256 5 Q C -0.862 175.154 176.000 0.027 0.000 0.980 5 Q CA -0.789 55.032 55.803 0.030 0.000 0.887 5 Q CB 0.813 29.552 28.738 0.002 0.000 1.221 5 Q HN 0.312 nan 8.270 nan 0.000 0.458 6 K N 2.379 122.776 120.400 -0.005 0.000 2.448 6 K HA 0.077 4.397 4.320 0.000 0.000 0.278 6 K C 0.054 176.660 176.600 0.009 0.000 1.009 6 K CA 0.198 56.476 56.287 -0.015 0.000 0.995 6 K CB 0.820 33.274 32.500 -0.077 0.000 0.917 6 K HN 0.594 nan 8.250 nan 0.000 0.481 7 V N 2.370 122.297 119.914 0.021 0.000 2.599 7 V HA 0.079 4.199 4.120 0.000 0.000 0.237 7 V C 0.102 176.217 176.094 0.034 0.000 1.081 7 V CA 0.939 63.240 62.300 0.002 0.000 1.107 7 V CB -0.184 31.606 31.823 -0.054 0.000 0.808 7 V HN 0.939 nan 8.190 nan 0.000 0.486 8 E N -0.531 119.711 120.200 0.071 0.000 2.388 8 E HA 0.293 4.643 4.350 0.000 0.000 0.281 8 E C -1.234 175.443 176.600 0.127 0.000 1.046 8 E CA -0.867 55.584 56.400 0.085 0.000 0.825 8 E CB 1.734 31.456 29.700 0.037 0.000 1.243 8 E HN -0.040 nan 8.360 nan 0.000 0.438 9 K N 2.335 122.784 120.400 0.081 0.000 2.270 9 K HA 0.246 4.566 4.320 0.000 0.000 0.276 9 K C 0.262 176.800 176.600 -0.103 0.000 1.023 9 K CA -0.078 56.140 56.287 -0.114 0.000 0.955 9 K CB 0.771 33.162 32.500 -0.182 0.000 0.975 9 K HN 0.663 nan 8.250 nan 0.000 0.471 10 I N 1.341 121.820 120.570 -0.152 0.000 2.729 10 I HA 0.148 4.318 4.170 0.000 0.000 0.256 10 I C 1.180 177.231 176.117 -0.110 0.000 1.115 10 I CA 0.419 61.674 61.300 -0.076 0.000 1.446 10 I CB 0.349 38.338 38.000 -0.018 0.000 1.176 10 I HN 0.804 nan 8.210 nan 0.000 0.446 11 G N 0.468 109.169 108.800 -0.166 0.000 2.320 11 G HA2 0.291 4.251 3.960 0.000 0.000 0.296 11 G HA3 0.291 4.251 3.960 0.000 0.000 0.296 11 G C -1.774 173.021 174.900 -0.175 0.000 1.306 11 G CA -0.707 44.304 45.100 -0.148 0.000 0.836 11 G HN 0.062 nan 8.290 nan 0.000 0.517 12 E N -0.376 119.740 120.200 -0.139 0.000 2.191 12 E HA 0.554 4.904 4.350 0.000 0.000 0.263 12 E C 0.507 177.037 176.600 -0.117 0.000 0.881 12 E CA -0.532 55.787 56.400 -0.134 0.000 0.757 12 E CB 2.196 31.834 29.700 -0.103 0.000 1.147 12 E HN 0.698 nan 8.360 nan 0.000 0.414 13 G N 0.562 109.280 108.800 -0.137 0.000 3.022 13 G HA2 0.016 3.976 3.960 0.000 0.000 0.157 13 G HA3 0.016 3.976 3.960 0.000 0.000 0.157 13 G C 1.086 175.945 174.900 -0.068 0.000 1.468 13 G CA 0.366 45.398 45.100 -0.114 0.000 1.058 13 G HN 0.535 nan 8.290 nan 0.000 0.581 14 T N -2.441 112.096 114.554 -0.029 0.000 2.995 14 T HA 0.126 4.477 4.350 0.000 0.000 0.269 14 T C 0.453 175.256 174.700 0.172 0.000 1.091 14 T CA 1.461 63.598 62.100 0.062 0.000 1.128 14 T CB -0.472 68.449 68.868 0.089 0.000 0.891 14 T HN 0.893 nan 8.240 nan 0.000 0.492 15 Y N -1.923 118.363 120.300 -0.023 0.000 2.624 15 Y HA 0.606 5.156 4.550 0.000 0.000 0.334 15 Y C 0.341 176.234 175.900 -0.012 0.000 1.155 15 Y CA -1.408 56.683 58.100 -0.015 0.000 1.046 15 Y CB 0.966 39.422 38.460 -0.007 0.000 1.316 15 Y HN 0.428 nan 8.280 nan 0.000 0.457 16 G N 0.390 109.163 108.800 -0.044 0.000 2.645 16 G HA2 0.086 4.047 3.960 0.000 0.000 0.246 16 G HA3 0.086 4.047 3.960 0.000 0.000 0.246 16 G C -1.590 173.228 174.900 -0.137 0.000 1.322 16 G CA -0.181 44.852 45.100 -0.113 0.000 0.898 16 G HN 1.468 nan 8.290 nan 0.000 0.573 17 V N -0.953 118.891 119.914 -0.116 0.000 2.760 17 V HA 0.617 4.737 4.120 0.000 0.000 0.309 17 V C 0.166 176.167 176.094 -0.155 0.000 1.077 17 V CA -0.747 61.453 62.300 -0.167 0.000 0.910 17 V CB 1.831 33.560 31.823 -0.157 0.000 1.008 17 V HN 1.052 nan 8.190 nan 0.000 0.424 18 V N 4.420 124.186 119.914 -0.247 0.000 2.398 18 V HA 0.543 4.663 4.120 0.000 0.000 0.286 18 V C -0.952 174.989 176.094 -0.256 0.000 1.026 18 V CA -0.560 61.666 62.300 -0.123 0.000 0.868 18 V CB 1.313 33.075 31.823 -0.101 0.000 0.982 18 V HN 0.754 nan 8.190 nan 0.000 0.443 19 Y N 2.379 122.700 120.300 0.035 0.000 2.528 19 Y HA 0.518 5.068 4.550 0.000 0.000 0.335 19 Y C 0.332 176.254 175.900 0.036 0.000 1.093 19 Y CA -1.025 57.093 58.100 0.031 0.000 1.134 19 Y CB 1.396 39.871 38.460 0.025 0.000 1.253 19 Y HN 0.457 nan 8.280 nan 0.000 0.478 20 K N 1.534 122.029 120.400 0.160 0.000 2.234 20 K HA 0.789 5.109 4.320 0.000 0.000 0.282 20 K C -1.129 175.463 176.600 -0.013 0.000 1.039 20 K CA -0.257 56.028 56.287 -0.002 0.000 0.928 20 K CB 0.525 32.942 32.500 -0.138 0.000 1.039 20 K HN 0.837 nan 8.250 nan 0.000 0.470 21 A N 3.754 126.534 122.820 -0.067 0.000 2.566 21 A HA 0.607 4.927 4.320 0.000 0.000 0.292 21 A C -1.505 176.081 177.584 0.004 0.000 1.112 21 A CA -1.024 51.005 52.037 -0.014 0.000 0.707 21 A CB 1.359 20.350 19.000 -0.017 0.000 1.302 21 A HN 0.907 nan 8.150 nan 0.000 0.409 22 R N 1.523 122.065 120.500 0.070 0.000 2.561 22 R HA 0.418 4.758 4.340 0.000 0.000 0.297 22 R C -1.268 175.107 176.300 0.125 0.000 0.969 22 R CA -0.688 55.455 56.100 0.072 0.000 0.879 22 R CB 1.328 31.622 30.300 -0.010 0.000 1.178 22 R HN 0.636 nan 8.270 nan 0.000 0.445 23 N N 3.275 122.037 118.700 0.104 0.000 2.427 23 N HA -0.008 4.732 4.740 0.000 0.000 0.269 23 N C 0.096 175.538 175.510 -0.115 0.000 1.235 23 N CA 0.304 53.290 53.050 -0.107 0.000 0.934 23 N CB 1.121 39.548 38.487 -0.100 0.000 1.121 23 N HN 0.701 nan 8.380 nan 0.000 0.480 24 K N 2.948 123.252 120.400 -0.160 0.000 2.147 24 K HA -0.062 4.258 4.320 0.000 0.000 0.205 24 K C 1.375 177.914 176.600 -0.101 0.000 1.049 24 K CA 1.117 57.338 56.287 -0.110 0.000 0.936 24 K CB 0.248 32.678 32.500 -0.116 0.000 0.722 24 K HN 0.553 nan 8.250 nan 0.000 0.446 25 L N -0.480 120.665 121.223 -0.131 0.000 2.253 25 L HA -0.035 4.305 4.340 0.000 0.000 0.205 25 L C 2.339 179.164 176.870 -0.075 0.000 1.078 25 L CA 1.021 55.801 54.840 -0.101 0.000 0.805 25 L CB -0.146 41.842 42.059 -0.118 0.000 0.963 25 L HN 0.243 nan 8.230 nan 0.000 0.459 26 T N -4.592 109.917 114.554 -0.076 0.000 3.037 26 T HA 0.236 4.587 4.350 0.000 0.000 0.252 26 T C 1.526 176.210 174.700 -0.026 0.000 1.073 26 T CA 0.590 62.663 62.100 -0.044 0.000 1.091 26 T CB 0.747 69.594 68.868 -0.035 0.000 0.935 26 T HN 0.371 nan 8.240 nan 0.000 0.488 27 G N 1.452 110.235 108.800 -0.029 0.000 2.176 27 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 27 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 27 G C -0.139 174.763 174.900 0.003 0.000 0.979 27 G CA 0.227 45.318 45.100 -0.015 0.000 0.641 27 G HN 0.833 nan 8.290 nan 0.000 0.530 28 E N 0.583 120.793 120.200 0.017 0.000 2.415 28 E HA 0.347 4.697 4.350 0.000 0.000 0.263 28 E C 0.427 177.059 176.600 0.053 0.000 0.995 28 E CA -0.281 56.147 56.400 0.047 0.000 0.915 28 E CB 0.566 30.308 29.700 0.069 0.000 0.951 28 E HN 0.172 nan 8.360 nan 0.000 0.449 29 V N 5.940 125.874 119.914 0.033 0.000 2.461 29 V HA 0.238 4.358 4.120 0.000 0.000 0.275 29 V C 0.335 176.455 176.094 0.044 0.000 1.047 29 V CA -0.318 61.958 62.300 -0.042 0.000 0.955 29 V CB 0.839 32.557 31.823 -0.175 0.000 0.988 29 V HN 0.538 nan 8.190 nan 0.000 0.471 30 V N 2.188 122.119 119.914 0.028 0.000 3.074 30 V HA 1.014 5.134 4.120 0.000 0.000 0.314 30 V C -0.088 176.095 176.094 0.148 0.000 1.117 30 V CA -0.998 61.380 62.300 0.130 0.000 1.014 30 V CB 2.086 33.964 31.823 0.092 0.000 1.057 30 V HN 1.021 nan 8.190 nan 0.000 0.438 31 A N 3.217 126.204 122.820 0.279 0.000 2.249 31 A HA 0.792 5.112 4.320 0.000 0.000 0.314 31 A C -0.570 177.157 177.584 0.237 0.000 1.290 31 A CA -0.513 51.697 52.037 0.288 0.000 0.893 31 A CB 0.158 19.339 19.000 0.300 0.000 1.165 31 A HN 0.958 nan 8.150 nan 0.000 0.530 32 L N 3.095 124.419 121.223 0.169 0.000 2.265 32 L HA 0.353 4.693 4.340 0.000 0.000 0.289 32 L C 0.482 177.509 176.870 0.262 0.000 1.033 32 L CA -0.338 54.589 54.840 0.145 0.000 0.814 32 L CB 1.390 43.465 42.059 0.027 0.000 1.203 32 L HN 0.696 nan 8.230 nan 0.000 0.423 33 K N 5.536 126.094 120.400 0.264 0.000 2.267 33 K HA 0.190 4.510 4.320 0.000 0.000 0.282 33 K C -0.445 176.214 176.600 0.098 0.000 1.078 33 K CA -0.540 55.854 56.287 0.178 0.000 0.903 33 K CB 0.696 33.315 32.500 0.198 0.000 1.111 33 K HN 0.374 nan 8.250 nan 0.000 0.475 34 K N 6.264 126.711 120.400 0.079 0.000 2.227 34 K HA 0.244 4.564 4.320 0.000 0.000 0.280 34 K C -0.898 175.629 176.600 -0.121 0.000 1.041 34 K CA -0.402 55.789 56.287 -0.160 0.000 0.905 34 K CB 0.518 32.975 32.500 -0.071 0.000 1.068 34 K HN 0.574 nan 8.250 nan 0.000 0.470 35 I N 4.265 124.734 120.570 -0.168 0.000 2.418 35 I HA 0.344 4.514 4.170 0.000 0.000 0.287 35 I C 0.085 176.170 176.117 -0.052 0.000 1.008 35 I CA -0.876 60.417 61.300 -0.012 0.000 1.104 35 I CB 1.884 39.955 38.000 0.119 0.000 1.264 35 I HN 0.431 nan 8.210 nan 0.000 0.438 36 R N 5.474 125.971 120.500 -0.006 0.000 2.389 36 R HA 0.512 4.852 4.340 0.000 0.000 0.295 36 R C -0.963 175.345 176.300 0.013 0.000 1.075 36 R CA -0.344 55.752 56.100 -0.007 0.000 1.005 36 R CB 0.680 30.985 30.300 0.009 0.000 0.987 36 R HN 0.534 nan 8.270 nan 0.000 0.452 37 L N 3.146 124.377 121.223 0.013 0.000 2.289 37 L HA 0.230 4.570 4.340 0.000 0.000 0.285 37 L C -0.134 176.748 176.870 0.020 0.000 1.049 37 L CA -0.482 54.373 54.840 0.025 0.000 0.804 37 L CB 1.436 43.522 42.059 0.045 0.000 1.195 37 L HN 0.450 nan 8.230 nan 0.000 0.428 38 D N 2.033 122.444 120.400 0.017 0.000 2.619 38 D HA 0.057 4.697 4.640 0.000 0.000 0.224 38 D C 1.179 177.487 176.300 0.013 0.000 1.133 38 D CA 0.051 54.059 54.000 0.013 0.000 1.017 38 D CB 0.820 41.626 40.800 0.010 0.000 1.077 38 D HN 0.555 nan 8.370 nan 0.000 0.503 39 T N 0.398 114.961 114.554 0.014 0.000 2.897 39 T HA -0.166 4.184 4.350 0.000 0.000 0.271 39 T C 1.224 175.929 174.700 0.009 0.000 1.084 39 T CA 1.177 63.285 62.100 0.013 0.000 1.123 39 T CB 0.250 69.126 68.868 0.012 0.000 0.865 39 T HN 0.228 nan 8.240 nan 0.000 0.496 40 E N -0.241 119.964 120.200 0.009 0.000 2.562 40 E HA 0.166 4.516 4.350 0.000 0.000 0.214 40 E C 1.360 177.964 176.600 0.007 0.000 0.979 40 E CA 0.071 56.476 56.400 0.007 0.000 1.002 40 E CB 0.689 30.393 29.700 0.007 0.000 1.048 40 E HN 0.553 nan 8.360 nan 0.000 0.488 41 T N -1.702 112.857 114.554 0.007 0.000 2.614 41 T HA 0.198 4.548 4.350 0.000 0.000 0.163 41 T C 1.016 175.720 174.700 0.005 0.000 0.806 41 T CA -0.393 61.711 62.100 0.006 0.000 1.020 41 T CB 0.008 68.880 68.868 0.007 0.000 2.539 41 T HN -0.223 nan 8.240 nan 0.000 0.380 42 E N 1.076 121.279 120.200 0.004 0.000 2.460 42 E HA 0.399 4.749 4.350 0.000 0.000 0.200 42 E C 1.226 177.827 176.600 0.001 0.000 1.011 42 E CA 0.735 57.136 56.400 0.002 0.000 0.912 42 E CB 0.390 30.089 29.700 -0.002 0.000 0.953 42 E HN 0.826 nan 8.360 nan 0.000 0.494 43 G N 0.668 109.471 108.800 0.005 0.000 2.488 43 G HA2 -0.288 3.672 3.960 0.000 0.000 0.237 43 G HA3 -0.288 3.672 3.960 0.000 0.000 0.237 43 G C -0.229 174.676 174.900 0.008 0.000 1.209 43 G CA -0.268 44.838 45.100 0.011 0.000 0.929 43 G HN 0.054 nan 8.290 nan 0.000 0.578 44 V N 4.165 124.086 119.914 0.011 0.000 2.470 44 V HA 0.407 4.528 4.120 0.000 0.000 0.276 44 V C -1.003 175.065 176.094 -0.044 0.000 1.040 44 V CA -0.290 62.007 62.300 -0.004 0.000 1.008 44 V CB 0.835 32.662 31.823 0.006 0.000 0.990 44 V HN 0.697 nan 8.190 nan 0.000 0.477 45 P HA 0.097 nan 4.420 nan 0.000 0.269 45 P C 0.908 178.111 177.300 -0.162 0.000 1.215 45 P CA -0.109 62.916 63.100 -0.125 0.000 0.780 45 P CB 0.690 32.282 31.700 -0.182 0.000 0.898 46 S N 0.391 116.009 115.700 -0.137 0.000 2.402 46 S HA -0.160 4.310 4.470 0.000 0.000 0.229 46 S C 1.706 176.201 174.600 -0.174 0.000 1.021 46 S CA 1.660 59.789 58.200 -0.118 0.000 0.974 46 S CB -1.795 61.361 63.200 -0.073 0.000 0.800 46 S HN 0.651 nan 8.310 nan 0.000 0.484 47 T N 0.470 114.853 114.554 -0.285 0.000 2.788 47 T HA 0.099 4.449 4.350 0.000 0.000 0.268 47 T C 2.007 176.405 174.700 -0.504 0.000 1.044 47 T CA 1.143 63.004 62.100 -0.399 0.000 1.139 47 T CB -0.926 67.606 68.868 -0.561 0.000 0.867 47 T HN 0.562 nan 8.240 nan 0.000 0.454 48 A N 1.604 124.038 122.820 -0.643 0.000 1.873 48 A HA 0.148 4.468 4.320 0.000 0.000 0.215 48 A C 2.423 179.945 177.584 -0.103 0.000 1.186 48 A CA 1.286 53.151 52.037 -0.287 0.000 0.616 48 A CB -0.890 18.010 19.000 -0.167 0.000 0.823 48 A HN 0.555 nan 8.150 nan 0.000 0.442 49 I N -0.920 119.579 120.570 -0.119 0.000 2.208 49 I HA -0.308 3.863 4.170 0.000 0.000 0.245 49 I C 2.857 178.948 176.117 -0.044 0.000 1.097 49 I CA 1.548 62.806 61.300 -0.069 0.000 1.363 49 I CB -0.266 37.696 38.000 -0.064 0.000 1.051 49 I HN 0.311 nan 8.210 nan 0.000 0.413 50 R N 0.214 120.686 120.500 -0.047 0.000 2.062 50 R HA -0.184 4.156 4.340 0.000 0.000 0.229 50 R C 2.291 178.611 176.300 0.033 0.000 1.128 50 R CA 1.532 57.625 56.100 -0.011 0.000 0.960 50 R CB -0.292 29.999 30.300 -0.015 0.000 0.855 50 R HN 0.360 nan 8.270 nan 0.000 0.432 51 E N 0.824 121.065 120.200 0.068 0.000 2.077 51 E HA -0.198 4.152 4.350 0.000 0.000 0.193 51 E C 1.864 178.516 176.600 0.086 0.000 0.989 51 E CA 1.266 57.757 56.400 0.152 0.000 0.800 51 E CB 0.005 29.880 29.700 0.292 0.000 0.746 51 E HN 0.274 nan 8.360 nan 0.000 0.452 52 I N 0.874 121.473 120.570 0.049 0.000 2.233 52 I HA -0.248 3.922 4.170 0.000 0.000 0.243 52 I C 2.740 178.839 176.117 -0.029 0.000 1.093 52 I CA 1.221 62.518 61.300 -0.005 0.000 1.380 52 I CB -0.388 37.592 38.000 -0.033 0.000 1.067 52 I HN 0.197 nan 8.210 nan 0.000 0.413 53 S N 1.336 117.022 115.700 -0.022 0.000 2.382 53 S HA -0.136 4.334 4.470 0.000 0.000 0.228 53 S C 1.964 176.549 174.600 -0.025 0.000 1.027 53 S CA 1.086 59.271 58.200 -0.024 0.000 0.991 53 S CB -0.785 62.404 63.200 -0.020 0.000 0.823 53 S HN 0.405 nan 8.310 nan 0.000 0.469 54 L N -0.276 120.935 121.223 -0.019 0.000 2.127 54 L HA 0.147 4.487 4.340 0.000 0.000 0.203 54 L C 2.421 179.239 176.870 -0.088 0.000 1.080 54 L CA 0.374 55.200 54.840 -0.024 0.000 0.768 54 L CB -0.446 41.630 42.059 0.029 0.000 0.924 54 L HN 0.276 nan 8.230 nan 0.000 0.444 55 L N 0.202 121.346 121.223 -0.133 0.000 2.275 55 L HA -0.132 4.208 4.340 0.000 0.000 0.215 55 L C 2.334 179.129 176.870 -0.125 0.000 1.119 55 L CA 1.587 56.302 54.840 -0.209 0.000 0.790 55 L CB -0.740 41.213 42.059 -0.177 0.000 0.919 55 L HN 0.153 nan 8.230 nan 0.000 0.443 56 K N -0.809 119.542 120.400 -0.081 0.000 2.148 56 K HA -0.131 4.189 4.320 0.000 0.000 0.204 56 K C 1.866 178.442 176.600 -0.040 0.000 1.050 56 K CA 1.093 57.345 56.287 -0.059 0.000 0.942 56 K CB 0.091 32.562 32.500 -0.047 0.000 0.724 56 K HN 0.409 nan 8.250 nan 0.000 0.446 57 E N 0.588 120.768 120.200 -0.034 0.000 2.051 57 E HA -0.035 4.315 4.350 0.000 0.000 0.189 57 E C 0.063 176.665 176.600 0.003 0.000 0.979 57 E CA 0.378 56.774 56.400 -0.007 0.000 0.803 57 E CB 0.127 29.829 29.700 0.003 0.000 0.761 57 E HN 0.156 nan 8.360 nan 0.000 0.451 58 L N 2.846 124.055 121.223 -0.023 0.000 2.454 58 L HA 0.115 4.455 4.340 0.000 0.000 0.284 58 L C 0.137 176.967 176.870 -0.066 0.000 1.139 58 L CA -0.035 54.818 54.840 0.021 0.000 0.911 58 L CB -0.402 41.635 42.059 -0.037 0.000 1.262 58 L HN 0.086 nan 8.230 nan 0.000 0.453 59 N N 3.165 121.821 118.700 -0.072 0.000 2.446 59 N HA 0.312 5.052 4.740 0.000 0.000 0.265 59 N C -1.235 174.027 175.510 -0.413 0.000 0.975 59 N CA -0.601 52.345 53.050 -0.173 0.000 0.928 59 N CB 0.923 39.352 38.487 -0.096 0.000 1.160 59 N HN 0.587 nan 8.380 nan 0.000 0.495 60 H N 3.286 122.041 119.070 -0.524 0.000 3.086 60 H HA 0.266 4.822 4.556 0.000 0.000 0.353 60 H C -2.077 173.040 175.328 -0.351 0.000 1.134 60 H CA -1.131 54.516 56.048 -0.669 0.000 1.248 60 H CB 1.932 31.019 29.762 -1.125 0.000 1.878 60 H HN 0.349 nan 8.280 nan 0.000 0.527 61 P HA -0.140 nan 4.420 nan 0.000 0.219 61 P C -0.188 177.038 177.300 -0.123 0.000 1.144 61 P CA 1.383 64.283 63.100 -0.332 0.000 0.806 61 P CB 0.230 31.696 31.700 -0.391 0.000 0.771 62 N N -1.167 117.591 118.700 0.097 0.000 2.234 62 N HA 0.231 4.971 4.740 0.000 0.000 0.227 62 N C 0.040 175.595 175.510 0.075 0.000 1.151 62 N CA -0.161 52.950 53.050 0.101 0.000 0.865 62 N CB 0.352 38.895 38.487 0.093 0.000 1.066 62 N HN 0.142 nan 8.380 nan 0.000 0.515 63 I N 0.658 121.264 120.570 0.061 0.000 2.465 63 I HA 0.232 4.402 4.170 0.000 0.000 0.291 63 I C -0.024 176.104 176.117 0.018 0.000 1.014 63 I CA -1.149 60.186 61.300 0.059 0.000 1.093 63 I CB 2.134 40.136 38.000 0.003 0.000 1.267 63 I HN -0.185 nan 8.210 nan 0.000 0.431 64 V N 6.435 126.385 119.914 0.060 0.000 2.788 64 V HA -0.023 4.098 4.120 0.000 0.000 0.307 64 V C 0.350 176.490 176.094 0.077 0.000 1.069 64 V CA 0.292 62.620 62.300 0.048 0.000 1.173 64 V CB 0.965 32.799 31.823 0.019 0.000 0.925 64 V HN 0.742 nan 8.190 nan 0.000 0.492 65 K N 5.569 126.030 120.400 0.103 0.000 2.248 65 K HA 0.373 4.693 4.320 0.000 0.000 0.281 65 K C -0.727 175.959 176.600 0.145 0.000 1.054 65 K CA -0.708 55.624 56.287 0.075 0.000 0.903 65 K CB 0.948 33.467 32.500 0.031 0.000 1.077 65 K HN 0.629 nan 8.250 nan 0.000 0.474 66 L N 6.753 127.996 121.223 0.035 0.000 2.325 66 L HA 0.156 4.496 4.340 0.000 0.000 0.284 66 L C 0.181 176.961 176.870 -0.150 0.000 1.089 66 L CA 0.402 55.134 54.840 -0.179 0.000 0.836 66 L CB 0.487 42.408 42.059 -0.230 0.000 1.184 66 L HN 0.851 nan 8.230 nan 0.000 0.444 67 L N 2.808 123.935 121.223 -0.161 0.000 2.168 67 L HA 0.290 4.630 4.340 0.000 0.000 0.203 67 L C 0.191 177.015 176.870 -0.077 0.000 1.078 67 L CA 0.421 55.215 54.840 -0.076 0.000 0.780 67 L CB -0.058 41.990 42.059 -0.017 0.000 0.939 67 L HN 0.625 nan 8.230 nan 0.000 0.451 68 D N -1.958 118.369 120.400 -0.122 0.000 2.623 68 D HA 0.389 5.029 4.640 0.000 0.000 0.241 68 D C -1.511 174.722 176.300 -0.111 0.000 1.241 68 D CA -0.227 53.730 54.000 -0.071 0.000 0.788 68 D CB 2.770 43.571 40.800 0.001 0.000 1.413 68 D HN -0.343 nan 8.370 nan 0.000 0.429 69 V N 2.630 122.507 119.914 -0.061 0.000 2.443 69 V HA 0.491 4.611 4.120 0.000 0.000 0.293 69 V C -0.141 175.966 176.094 0.022 0.000 1.021 69 V CA -0.574 61.693 62.300 -0.055 0.000 0.848 69 V CB 1.442 33.212 31.823 -0.089 0.000 0.998 69 V HN 0.430 nan 8.190 nan 0.000 0.424 70 I N 4.520 125.136 120.570 0.076 0.000 2.328 70 I HA 0.390 4.560 4.170 0.000 0.000 0.287 70 I C -0.031 176.221 176.117 0.225 0.000 1.012 70 I CA -0.157 61.231 61.300 0.147 0.000 1.195 70 I CB 0.765 38.849 38.000 0.141 0.000 1.350 70 I HN 0.627 nan 8.210 nan 0.000 0.464 71 H N 5.338 124.459 119.070 0.085 0.000 2.581 71 H HA 0.453 5.010 4.556 0.000 0.000 0.308 71 H C -0.666 174.705 175.328 0.072 0.000 1.040 71 H CA -0.457 55.632 56.048 0.068 0.000 1.231 71 H CB 0.896 30.681 29.762 0.039 0.000 1.396 71 H HN 0.530 nan 8.280 nan 0.000 0.467 72 T N 2.957 117.657 114.554 0.242 0.000 2.949 72 T HA 0.014 4.364 4.350 0.000 0.000 0.287 72 T C 1.241 175.959 174.700 0.029 0.000 1.034 72 T CA -0.808 61.356 62.100 0.107 0.000 1.018 72 T CB 1.948 70.908 68.868 0.154 0.000 1.135 72 T HN 0.720 nan 8.240 nan 0.000 0.532 73 E N 0.619 120.818 120.200 -0.002 0.000 2.049 73 E HA -0.214 4.136 4.350 0.000 0.000 0.198 73 E C 1.187 177.797 176.600 0.016 0.000 1.007 73 E CA 1.453 57.844 56.400 -0.016 0.000 0.809 73 E CB 0.096 29.791 29.700 -0.008 0.000 0.749 73 E HN 0.381 nan 8.360 nan 0.000 0.450 74 N N -0.356 118.365 118.700 0.036 0.000 2.250 74 N HA 0.097 4.837 4.740 0.000 0.000 0.190 74 N C -0.394 175.134 175.510 0.030 0.000 1.116 74 N CA 0.269 53.339 53.050 0.033 0.000 0.881 74 N CB 1.046 39.551 38.487 0.029 0.000 1.006 74 N HN -0.058 nan 8.380 nan 0.000 0.491 75 K N 0.202 120.629 120.400 0.045 0.000 2.508 75 K HA 0.456 4.776 4.320 0.000 0.000 0.260 75 K C -1.792 174.816 176.600 0.015 0.000 0.949 75 K CA -0.592 55.678 56.287 -0.029 0.000 0.834 75 K CB 2.477 34.920 32.500 -0.096 0.000 1.365 75 K HN -0.190 nan 8.250 nan 0.000 0.437 76 L N 2.953 124.119 121.223 -0.095 0.000 2.356 76 L HA 0.511 4.851 4.340 0.000 0.000 0.277 76 L C -1.794 174.957 176.870 -0.198 0.000 0.996 76 L CA -0.318 54.500 54.840 -0.037 0.000 0.822 76 L CB 1.046 43.087 42.059 -0.030 0.000 1.256 76 L HN 0.556 nan 8.230 nan 0.000 0.413 77 Y N 4.994 125.299 120.300 0.009 0.000 2.352 77 Y HA 0.579 5.129 4.550 0.000 0.000 0.339 77 Y C -0.421 175.429 175.900 -0.082 0.000 0.992 77 Y CA -0.688 57.394 58.100 -0.030 0.000 1.100 77 Y CB 1.600 40.022 38.460 -0.063 0.000 1.192 77 Y HN 0.319 nan 8.280 nan 0.000 0.458 78 L N 4.715 125.960 121.223 0.037 0.000 2.282 78 L HA 0.542 4.882 4.340 0.000 0.000 0.288 78 L C -0.831 175.895 176.870 -0.239 0.000 1.033 78 L CA -1.094 53.643 54.840 -0.171 0.000 0.807 78 L CB 1.227 43.160 42.059 -0.209 0.000 1.209 78 L HN 0.342 nan 8.230 nan 0.000 0.423 79 V N 3.862 123.579 119.914 -0.328 0.000 2.350 79 V HA 0.391 4.511 4.120 0.000 0.000 0.276 79 V C -0.221 175.687 176.094 -0.311 0.000 1.028 79 V CA -0.258 61.897 62.300 -0.242 0.000 0.860 79 V CB 0.882 32.605 31.823 -0.166 0.000 0.990 79 V HN 0.395 nan 8.190 nan 0.000 0.453 80 F N 2.169 122.118 119.950 -0.001 0.000 2.523 80 F HA 0.457 4.984 4.527 0.000 0.000 0.329 80 F C 0.832 176.663 175.800 0.052 0.000 1.061 80 F CA -1.011 57.001 58.000 0.020 0.000 0.967 80 F CB 1.337 40.351 39.000 0.022 0.000 1.218 80 F HN 0.638 nan 8.300 nan 0.000 0.480 81 E N 1.267 121.622 120.200 0.258 0.000 2.442 81 E HA -0.029 4.321 4.350 0.000 0.000 0.262 81 E C -1.185 175.553 176.600 0.230 0.000 1.004 81 E CA -0.214 56.305 56.400 0.198 0.000 0.928 81 E CB 0.553 30.326 29.700 0.122 0.000 0.937 81 E HN 0.463 nan 8.360 nan 0.000 0.446 82 F N 3.781 123.773 119.950 0.070 0.000 2.411 82 F HA 0.373 4.900 4.527 0.000 0.000 0.350 82 F C -1.051 174.765 175.800 0.027 0.000 1.114 82 F CA -0.695 57.331 58.000 0.043 0.000 1.135 82 F CB 0.569 39.595 39.000 0.044 0.000 1.120 82 F HN 0.420 nan 8.300 nan 0.000 0.495 83 L N 5.990 126.798 121.223 -0.693 0.000 2.330 83 L HA 0.262 4.602 4.340 0.000 0.000 0.271 83 L C 1.551 177.894 176.870 -0.878 0.000 1.013 83 L CA -0.688 53.811 54.840 -0.569 0.000 0.816 83 L CB 1.407 43.280 42.059 -0.311 0.000 1.287 83 L HN 0.660 nan 8.230 nan 0.000 0.435 84 H N 1.778 120.558 119.070 -0.485 0.000 2.352 84 H HA -0.096 4.460 4.556 0.000 0.000 0.299 84 H C -0.103 175.069 175.328 -0.260 0.000 1.097 84 H CA 1.943 57.810 56.048 -0.302 0.000 1.311 84 H CB 0.672 30.368 29.762 -0.110 0.000 1.377 84 H HN 0.720 nan 8.280 nan 0.000 0.504 85 Q N 0.325 120.009 119.800 -0.194 0.000 2.804 85 Q HA 0.195 4.535 4.340 0.000 0.000 0.302 85 Q C -1.726 174.199 176.000 -0.126 0.000 0.885 85 Q CA -0.784 54.924 55.803 -0.159 0.000 0.759 85 Q CB 1.288 30.004 28.738 -0.038 0.000 1.465 85 Q HN 0.238 nan 8.270 nan 0.000 0.432 86 D N -0.086 120.262 120.400 -0.085 0.000 2.340 86 D HA 0.288 4.928 4.640 0.000 0.000 0.251 86 D C 0.614 176.910 176.300 -0.007 0.000 1.080 86 D CA -0.827 53.126 54.000 -0.078 0.000 0.971 86 D CB 1.050 41.803 40.800 -0.080 0.000 1.137 86 D HN 0.438 nan 8.370 nan 0.000 0.475 87 L N 0.838 122.046 121.223 -0.024 0.000 1.994 87 L HA -0.121 4.219 4.340 0.000 0.000 0.208 87 L C 2.167 179.127 176.870 0.151 0.000 1.071 87 L CA 1.891 56.770 54.840 0.064 0.000 0.745 87 L CB -0.918 41.145 42.059 0.006 0.000 0.892 87 L HN 0.674 nan 8.230 nan 0.000 0.431 88 K N -0.344 120.106 120.400 0.084 0.000 2.032 88 K HA -0.326 3.994 4.320 0.000 0.000 0.218 88 K C 2.358 179.014 176.600 0.093 0.000 1.054 88 K CA 2.443 58.782 56.287 0.086 0.000 0.941 88 K CB -0.268 32.262 32.500 0.051 0.000 0.720 88 K HN 0.298 nan 8.250 nan 0.000 0.449 89 K N -0.457 119.995 120.400 0.086 0.000 2.103 89 K HA -0.185 4.135 4.320 0.000 0.000 0.207 89 K C 2.122 178.808 176.600 0.143 0.000 1.048 89 K CA 1.576 57.916 56.287 0.088 0.000 0.930 89 K CB -0.256 32.283 32.500 0.064 0.000 0.716 89 K HN 0.154 nan 8.250 nan 0.000 0.444 90 F N 1.313 121.290 119.950 0.046 0.000 2.146 90 F HA -0.137 4.390 4.527 0.000 0.000 0.298 90 F C 1.925 177.778 175.800 0.088 0.000 1.096 90 F CA 1.443 59.489 58.000 0.077 0.000 1.275 90 F CB -0.159 38.902 39.000 0.100 0.000 1.008 90 F HN -0.024 nan 8.300 nan 0.000 0.480 91 M N -0.029 119.568 119.600 -0.005 0.000 2.159 91 M HA -0.214 4.266 4.480 0.000 0.000 0.263 91 M C 1.641 177.875 176.300 -0.111 0.000 1.063 91 M CA 1.785 57.026 55.300 -0.099 0.000 1.110 91 M CB -0.586 32.045 32.600 0.052 0.000 1.374 91 M HN 0.048 nan 8.290 nan 0.000 0.411 92 D N 0.708 121.083 120.400 -0.042 0.000 2.117 92 D HA -0.072 4.568 4.640 0.000 0.000 0.198 92 D C 1.940 178.211 176.300 -0.048 0.000 0.982 92 D CA 1.575 55.560 54.000 -0.025 0.000 0.828 92 D CB -0.252 40.554 40.800 0.010 0.000 0.967 92 D HN 0.324 nan 8.370 nan 0.000 0.464 93 A N -0.042 122.741 122.820 -0.063 0.000 2.172 93 A HA -0.049 4.271 4.320 0.000 0.000 0.216 93 A C 2.092 179.615 177.584 -0.102 0.000 1.154 93 A CA 1.111 53.117 52.037 -0.051 0.000 0.701 93 A CB -0.097 18.900 19.000 -0.005 0.000 0.789 93 A HN 0.098 nan 8.150 nan 0.000 0.465 94 S N -1.158 114.414 115.700 -0.212 0.000 2.540 94 S HA 0.371 4.841 4.470 0.000 0.000 0.218 94 S C 1.900 176.428 174.600 -0.120 0.000 0.977 94 S CA 0.344 58.413 58.200 -0.219 0.000 0.918 94 S CB 0.168 63.109 63.200 -0.431 0.000 0.806 94 S HN 0.723 nan 8.310 nan 0.000 0.496 95 A N 1.725 124.495 122.820 -0.083 0.000 1.948 95 A HA -0.085 4.235 4.320 0.000 0.000 0.220 95 A C 1.876 179.437 177.584 -0.039 0.000 1.177 95 A CA 1.388 53.396 52.037 -0.050 0.000 0.636 95 A CB -0.499 18.484 19.000 -0.029 0.000 0.815 95 A HN 0.496 nan 8.150 nan 0.000 0.449 96 L N -1.046 120.157 121.223 -0.034 0.000 2.130 96 L HA -0.058 4.283 4.340 0.000 0.000 0.200 96 L C 2.907 179.758 176.870 -0.031 0.000 1.075 96 L CA 1.577 56.401 54.840 -0.027 0.000 0.768 96 L CB -0.799 41.249 42.059 -0.017 0.000 0.933 96 L HN 0.555 nan 8.230 nan 0.000 0.451 97 T N -2.458 112.074 114.554 -0.037 0.000 3.023 97 T HA 0.281 4.631 4.350 0.000 0.000 0.266 97 T C 1.068 175.744 174.700 -0.041 0.000 1.093 97 T CA 0.380 62.456 62.100 -0.040 0.000 1.129 97 T CB -0.269 68.571 68.868 -0.047 0.000 0.899 97 T HN 0.485 nan 8.240 nan 0.000 0.491 98 G N 1.132 109.902 108.800 -0.051 0.000 2.733 98 G HA2 -0.059 3.902 3.960 0.000 0.000 0.686 98 G HA3 -0.059 3.902 3.960 0.000 0.000 0.686 98 G C -0.703 174.174 174.900 -0.039 0.000 1.373 98 G CA -0.599 44.475 45.100 -0.043 0.000 0.838 98 G HN 0.665 nan 8.290 nan 0.000 0.588 99 I N 2.147 122.709 120.570 -0.013 0.000 2.315 99 I HA 0.336 4.506 4.170 0.000 0.000 0.291 99 I C -1.732 174.422 176.117 0.061 0.000 1.006 99 I CA -2.017 59.310 61.300 0.045 0.000 1.265 99 I CB 1.546 39.620 38.000 0.124 0.000 1.387 99 I HN 0.252 nan 8.210 nan 0.000 0.475 100 P HA -0.044 nan 4.420 nan 0.000 0.264 100 P C 0.798 178.127 177.300 0.048 0.000 1.183 100 P CA -0.249 62.874 63.100 0.038 0.000 0.763 100 P CB 0.693 32.408 31.700 0.026 0.000 0.807 101 L N 5.271 126.527 121.223 0.055 0.000 2.042 101 L HA -0.094 4.246 4.340 0.000 0.000 0.210 101 L C -0.722 176.183 176.870 0.058 0.000 1.076 101 L CA 2.578 57.472 54.840 0.091 0.000 0.749 101 L CB -2.358 39.764 42.059 0.106 0.000 0.893 101 L HN 0.344 nan 8.230 nan 0.000 0.432 102 P HA -0.233 nan 4.420 nan 0.000 0.215 102 P C 1.912 179.174 177.300 -0.063 0.000 1.163 102 P CA 1.294 64.369 63.100 -0.042 0.000 0.894 102 P CB -0.069 31.606 31.700 -0.042 0.000 0.791 103 L N -0.731 120.440 121.223 -0.086 0.000 2.012 103 L HA -0.159 4.181 4.340 0.000 0.000 0.210 103 L C 2.278 179.005 176.870 -0.237 0.000 1.073 103 L CA 1.724 56.423 54.840 -0.236 0.000 0.748 103 L CB -1.316 40.604 42.059 -0.230 0.000 0.891 103 L HN -0.097 nan 8.230 nan 0.000 0.431 104 I N -0.545 120.018 120.570 -0.012 0.000 2.194 104 I HA -0.369 3.801 4.170 0.000 0.000 0.246 104 I C 2.574 178.818 176.117 0.211 0.000 1.093 104 I CA 1.786 63.185 61.300 0.164 0.000 1.355 104 I CB -0.512 37.640 38.000 0.254 0.000 1.046 104 I HN 0.343 nan 8.210 nan 0.000 0.413 105 K N 0.569 121.050 120.400 0.134 0.000 2.057 105 K HA -0.195 4.125 4.320 0.000 0.000 0.206 105 K C 2.383 179.102 176.600 0.199 0.000 1.050 105 K CA 1.703 58.034 56.287 0.073 0.000 0.935 105 K CB -0.065 32.274 32.500 -0.268 0.000 0.715 105 K HN 0.174 nan 8.250 nan 0.000 0.439 106 S N -0.306 115.449 115.700 0.092 0.000 2.343 106 S HA -0.170 4.301 4.470 0.000 0.000 0.219 106 S C 1.940 176.709 174.600 0.282 0.000 1.033 106 S CA 1.034 59.317 58.200 0.138 0.000 1.014 106 S CB -0.484 62.719 63.200 0.004 0.000 0.915 106 S HN 0.385 nan 8.310 nan 0.000 0.435 107 Y N 1.319 121.688 120.300 0.114 0.000 2.102 107 Y HA -0.100 4.450 4.550 0.000 0.000 0.280 107 Y C 2.423 178.380 175.900 0.094 0.000 1.178 107 Y CA 0.933 59.082 58.100 0.082 0.000 1.146 107 Y CB -1.373 37.137 38.460 0.084 0.000 0.968 107 Y HN 0.329 nan 8.280 nan 0.000 0.504 108 L N -0.964 120.456 121.223 0.329 0.000 2.093 108 L HA -0.184 4.156 4.340 0.000 0.000 0.208 108 L C 2.209 179.190 176.870 0.184 0.000 1.085 108 L CA 1.403 56.387 54.840 0.239 0.000 0.755 108 L CB -1.120 41.064 42.059 0.209 0.000 0.904 108 L HN 0.105 nan 8.230 nan 0.000 0.435 109 F N 0.346 120.295 119.950 -0.003 0.000 2.075 109 F HA -0.231 4.296 4.527 0.000 0.000 0.297 109 F C 2.503 178.172 175.800 -0.217 0.000 1.113 109 F CA 1.990 59.737 58.000 -0.421 0.000 1.218 109 F CB -0.525 38.236 39.000 -0.398 0.000 0.984 109 F HN 0.221 nan 8.300 nan 0.000 0.472 110 Q N 0.043 119.796 119.800 -0.078 0.000 2.096 110 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 110 Q C 2.359 178.277 176.000 -0.137 0.000 0.982 110 Q CA 2.020 57.749 55.803 -0.122 0.000 0.850 110 Q CB -0.452 28.302 28.738 0.026 0.000 0.901 110 Q HN 0.455 nan 8.270 nan 0.000 0.422 111 L N 0.152 121.322 121.223 -0.088 0.000 2.093 111 L HA -0.190 4.150 4.340 0.000 0.000 0.208 111 L C 2.215 179.002 176.870 -0.138 0.000 1.085 111 L CA 0.776 55.556 54.840 -0.100 0.000 0.755 111 L CB -0.249 41.773 42.059 -0.063 0.000 0.904 111 L HN 0.217 nan 8.230 nan 0.000 0.435 112 L N -1.067 120.056 121.223 -0.167 0.000 2.093 112 L HA -0.193 4.147 4.340 0.000 0.000 0.208 112 L C 2.663 179.390 176.870 -0.238 0.000 1.085 112 L CA 1.091 55.822 54.840 -0.183 0.000 0.755 112 L CB -0.439 41.511 42.059 -0.182 0.000 0.904 112 L HN 0.283 nan 8.230 nan 0.000 0.435 113 Q N -0.261 119.343 119.800 -0.325 0.000 2.030 113 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 113 Q C 2.347 178.150 176.000 -0.328 0.000 0.986 113 Q CA 1.622 57.262 55.803 -0.272 0.000 0.843 113 Q CB -0.527 28.080 28.738 -0.218 0.000 0.904 113 Q HN 0.617 nan 8.270 nan 0.000 0.420 114 G N 0.965 109.584 108.800 -0.302 0.000 2.440 114 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 114 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 114 G C 1.357 176.128 174.900 -0.214 0.000 1.154 114 G CA 0.639 45.530 45.100 -0.350 0.000 0.767 114 G HN 0.208 nan 8.290 nan 0.000 0.552 115 L N 1.265 122.366 121.223 -0.202 0.000 2.056 115 L HA 0.258 4.598 4.340 0.000 0.000 0.207 115 L C 3.061 179.719 176.870 -0.354 0.000 1.078 115 L CA 1.897 56.571 54.840 -0.277 0.000 0.749 115 L CB -0.792 41.113 42.059 -0.256 0.000 0.901 115 L HN 0.235 nan 8.230 nan 0.000 0.433 116 A N -1.256 121.451 122.820 -0.189 0.000 1.933 116 A HA -0.256 4.064 4.320 0.000 0.000 0.218 116 A C 2.267 179.856 177.584 0.009 0.000 1.175 116 A CA 1.755 53.754 52.037 -0.064 0.000 0.628 116 A CB -1.082 17.902 19.000 -0.026 0.000 0.814 116 A HN 0.479 nan 8.150 nan 0.000 0.444 117 F N 0.360 120.198 119.950 -0.188 0.000 2.075 117 F HA -0.258 4.269 4.527 0.000 0.000 0.297 117 F C 2.614 178.451 175.800 0.062 0.000 1.113 117 F CA 1.805 59.744 58.000 -0.102 0.000 1.218 117 F CB -0.527 38.205 39.000 -0.447 0.000 0.984 117 F HN 0.328 nan 8.300 nan 0.000 0.472 118 C N 0.009 119.406 119.300 0.163 0.000 2.393 118 C HA -0.268 4.192 4.460 0.000 0.000 0.276 118 C C 2.741 177.893 174.990 0.269 0.000 1.215 118 C CA 1.427 60.563 59.018 0.197 0.000 1.743 118 C CB -1.642 26.208 27.740 0.182 0.000 2.044 118 C HN 0.516 nan 8.230 nan 0.000 0.464 119 H N 0.678 119.884 119.070 0.226 0.000 2.353 119 H HA -0.063 4.493 4.556 0.000 0.000 0.300 119 H C 2.459 177.905 175.328 0.198 0.000 1.090 119 H CA 1.764 57.992 56.048 0.300 0.000 1.327 119 H CB -0.918 28.976 29.762 0.220 0.000 1.383 119 H HN 0.409 nan 8.280 nan 0.000 0.508 120 S N 0.135 115.935 115.700 0.167 0.000 2.469 120 S HA -0.119 4.351 4.470 0.000 0.000 0.238 120 S C 0.611 175.003 174.600 -0.346 0.000 0.998 120 S CA 0.915 59.059 58.200 -0.093 0.000 0.957 120 S CB -0.164 62.906 63.200 -0.216 0.000 0.764 120 S HN 0.598 nan 8.310 nan 0.000 0.514 121 H N 0.400 119.371 119.070 -0.165 0.000 2.467 121 H HA 0.315 4.871 4.556 0.000 0.000 0.275 121 H C 0.175 175.367 175.328 -0.226 0.000 1.131 121 H CA -0.504 55.421 56.048 -0.204 0.000 0.989 121 H CB -0.019 29.604 29.762 -0.232 0.000 1.696 121 H HN 0.238 nan 8.280 nan 0.000 0.574 122 R N -1.369 118.942 120.500 -0.315 0.000 3.322 122 R HA -0.148 4.192 4.340 0.000 0.000 0.253 122 R C -1.569 174.372 176.300 -0.599 0.000 0.987 122 R CA 0.476 55.980 56.100 -0.992 0.000 0.666 122 R CB -3.181 26.569 30.300 -0.916 0.000 1.072 122 R HN 0.124 nan 8.270 nan 0.000 0.447 123 V N 1.297 121.223 119.914 0.019 0.000 2.487 123 V HA 0.462 4.582 4.120 0.000 0.000 0.298 123 V C 0.493 176.936 176.094 0.580 0.000 1.028 123 V CA -0.906 61.560 62.300 0.276 0.000 0.860 123 V CB 1.898 33.879 31.823 0.263 0.000 0.991 123 V HN 0.327 nan 8.190 nan 0.000 0.427 124 L N 4.029 125.563 121.223 0.518 0.000 2.292 124 L HA 0.453 4.793 4.340 0.000 0.000 0.284 124 L C 1.403 178.449 176.870 0.293 0.000 1.065 124 L CA -0.554 54.538 54.840 0.421 0.000 0.806 124 L CB 1.066 43.316 42.059 0.319 0.000 1.175 124 L HN 0.766 nan 8.230 nan 0.000 0.431 125 H N 4.513 123.671 119.070 0.146 0.000 2.317 125 H HA 0.026 4.582 4.556 0.000 0.000 0.304 125 H C 0.701 176.007 175.328 -0.036 0.000 1.067 125 H CA 1.274 57.279 56.048 -0.072 0.000 1.352 125 H CB 0.535 30.168 29.762 -0.215 0.000 1.398 125 H HN 0.601 nan 8.280 nan 0.000 0.510 126 R N -0.122 120.516 120.500 0.230 0.000 3.951 126 R HA -0.174 4.166 4.340 0.000 0.000 0.352 126 R C -0.603 175.775 176.300 0.131 0.000 1.178 126 R CA 1.012 57.210 56.100 0.163 0.000 0.949 126 R CB -1.487 28.893 30.300 0.133 0.000 1.452 126 R HN 0.333 nan 8.270 nan 0.000 0.540 127 D N -0.019 120.545 120.400 0.273 0.000 2.881 127 D HA 0.178 4.818 4.640 0.000 0.000 0.325 127 D C -0.534 175.834 176.300 0.115 0.000 1.621 127 D CA -0.176 53.919 54.000 0.158 0.000 0.785 127 D CB 0.385 41.206 40.800 0.036 0.000 1.233 127 D HN 0.107 nan 8.370 nan 0.000 0.447 128 L N 2.230 123.435 121.223 -0.031 0.000 2.456 128 L HA 0.219 4.559 4.340 0.000 0.000 0.277 128 L C 0.558 177.199 176.870 -0.382 0.000 1.124 128 L CA 0.520 55.180 54.840 -0.299 0.000 0.880 128 L CB 0.042 41.928 42.059 -0.287 0.000 1.192 128 L HN 0.008 nan 8.230 nan 0.000 0.463 129 K N 2.717 122.875 120.400 -0.404 0.000 2.536 129 K HA 0.487 4.807 4.320 0.000 0.000 0.269 129 K C -2.720 173.694 176.600 -0.310 0.000 0.965 129 K CA -1.853 54.081 56.287 -0.588 0.000 0.860 129 K CB 1.786 34.002 32.500 -0.473 0.000 1.423 129 K HN -0.132 nan 8.250 nan 0.000 0.438 130 P HA -0.163 nan 4.420 nan 0.000 0.221 130 P C 0.629 177.881 177.300 -0.080 0.000 1.145 130 P CA 1.224 64.274 63.100 -0.084 0.000 0.795 130 P CB 0.203 31.918 31.700 0.025 0.000 0.775 131 Q N -0.979 118.768 119.800 -0.090 0.000 2.167 131 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 131 Q C 1.260 177.199 176.000 -0.101 0.000 0.970 131 Q CA 1.131 56.887 55.803 -0.079 0.000 0.855 131 Q CB -0.806 27.888 28.738 -0.075 0.000 0.911 131 Q HN 0.260 nan 8.270 nan 0.000 0.438 132 N N -0.352 118.277 118.700 -0.118 0.000 2.268 132 N HA 0.149 4.889 4.740 0.000 0.000 0.204 132 N C -0.840 174.591 175.510 -0.131 0.000 1.124 132 N CA 0.210 53.195 53.050 -0.108 0.000 0.838 132 N CB 0.501 38.949 38.487 -0.064 0.000 0.994 132 N HN 0.189 nan 8.380 nan 0.000 0.489 133 L N 0.787 121.922 121.223 -0.148 0.000 2.356 133 L HA 0.541 4.881 4.340 0.000 0.000 0.277 133 L C -0.589 176.176 176.870 -0.174 0.000 0.996 133 L CA -0.594 54.146 54.840 -0.166 0.000 0.822 133 L CB 1.906 43.856 42.059 -0.181 0.000 1.256 133 L HN -0.286 nan 8.230 nan 0.000 0.413 134 L N 4.797 125.908 121.223 -0.186 0.000 2.346 134 L HA 0.697 5.038 4.340 0.000 0.000 0.274 134 L C -0.303 176.423 176.870 -0.240 0.000 1.007 134 L CA -0.800 53.919 54.840 -0.202 0.000 0.818 134 L CB 2.242 44.184 42.059 -0.195 0.000 1.284 134 L HN 0.601 nan 8.230 nan 0.000 0.424 135 I N -0.388 120.034 120.570 -0.247 0.000 2.846 135 I HA 0.666 4.836 4.170 0.000 0.000 0.307 135 I C -0.832 175.188 176.117 -0.162 0.000 1.053 135 I CA -0.672 60.468 61.300 -0.268 0.000 1.050 135 I CB 2.140 39.905 38.000 -0.391 0.000 1.239 135 I HN 0.638 nan 8.210 nan 0.000 0.439 136 N N 0.225 118.851 118.700 -0.123 0.000 2.619 136 N HA 0.354 5.095 4.740 0.000 0.000 0.294 136 N C 0.498 175.947 175.510 -0.100 0.000 1.279 136 N CA -0.194 52.810 53.050 -0.076 0.000 0.867 136 N CB 0.652 39.108 38.487 -0.051 0.000 1.329 136 N HN 0.749 nan 8.380 nan 0.000 0.557 137 T N -3.666 110.820 114.554 -0.113 0.000 3.118 137 T HA 0.066 4.416 4.350 0.000 0.000 0.260 137 T C 0.458 175.112 174.700 -0.077 0.000 1.139 137 T CA 0.718 62.727 62.100 -0.152 0.000 1.085 137 T CB -0.391 68.375 68.868 -0.170 0.000 0.934 137 T HN 0.619 nan 8.240 nan 0.000 0.518 138 E N 0.553 120.725 120.200 -0.046 0.000 2.431 138 E HA 0.360 4.710 4.350 0.000 0.000 0.200 138 E C 1.563 178.159 176.600 -0.008 0.000 0.995 138 E CA 0.316 56.703 56.400 -0.023 0.000 0.915 138 E CB 0.381 30.073 29.700 -0.015 0.000 0.930 138 E HN 0.625 nan 8.360 nan 0.000 0.496 139 G N 1.347 110.151 108.800 0.007 0.000 2.227 139 G HA2 -0.160 3.801 3.960 0.000 0.000 0.168 139 G HA3 -0.160 3.801 3.960 0.000 0.000 0.168 139 G C 0.321 175.303 174.900 0.137 0.000 1.006 139 G CA -0.193 44.946 45.100 0.065 0.000 0.684 139 G HN 0.413 nan 8.290 nan 0.000 0.489 140 A N 0.086 122.937 122.820 0.052 0.000 2.371 140 A HA 0.769 5.089 4.320 0.000 0.000 0.257 140 A C 0.036 177.581 177.584 -0.065 0.000 1.089 140 A CA 0.238 52.286 52.037 0.019 0.000 0.794 140 A CB 0.711 19.695 19.000 -0.027 0.000 1.029 140 A HN 1.223 nan 8.150 nan 0.000 0.488 141 I N 0.801 121.301 120.570 -0.117 0.000 2.569 141 I HA 0.536 4.706 4.170 0.000 0.000 0.296 141 I C -0.644 175.377 176.117 -0.160 0.000 1.028 141 I CA -0.602 60.529 61.300 -0.281 0.000 1.082 141 I CB 1.647 39.323 38.000 -0.539 0.000 1.264 141 I HN 0.705 nan 8.210 nan 0.000 0.429 142 K N 7.134 127.440 120.400 -0.156 0.000 2.422 142 K HA 0.525 4.845 4.320 0.000 0.000 0.251 142 K C -1.339 175.219 176.600 -0.069 0.000 0.933 142 K CA -0.794 55.443 56.287 -0.083 0.000 0.798 142 K CB 2.376 34.843 32.500 -0.056 0.000 1.238 142 K HN 0.497 nan 8.250 nan 0.000 0.428 143 L N 2.199 123.420 121.223 -0.004 0.000 2.453 143 L HA 0.403 4.743 4.340 0.000 0.000 0.272 143 L C 0.209 177.210 176.870 0.219 0.000 1.182 143 L CA 0.124 54.987 54.840 0.039 0.000 0.858 143 L CB 0.670 42.805 42.059 0.127 0.000 1.120 143 L HN 0.839 nan 8.230 nan 0.000 0.474 144 A N 1.973 124.888 122.820 0.158 0.000 2.568 144 A HA 0.473 4.793 4.320 0.000 0.000 0.291 144 A C -0.806 176.847 177.584 0.115 0.000 1.159 144 A CA -0.486 51.652 52.037 0.169 0.000 0.679 144 A CB 1.167 20.137 19.000 -0.050 0.000 1.285 144 A HN 0.717 nan 8.150 nan 0.000 0.428 145 D N -1.237 119.182 120.400 0.031 0.000 3.478 145 D HA -0.162 4.478 4.640 0.000 0.000 0.219 145 D C -0.613 175.640 176.300 -0.079 0.000 1.143 145 D CA 0.744 54.732 54.000 -0.019 0.000 1.047 145 D CB -0.916 39.833 40.800 -0.084 0.000 0.820 145 D HN 0.458 nan 8.370 nan 0.000 0.393 146 F N 0.736 120.632 119.950 -0.091 0.000 2.664 146 F HA 0.304 4.832 4.527 0.000 0.000 0.301 146 F C 2.302 178.072 175.800 -0.050 0.000 1.126 146 F CA 0.321 58.232 58.000 -0.148 0.000 1.373 146 F CB 0.352 39.333 39.000 -0.032 0.000 1.042 146 F HN 0.392 nan 8.300 nan 0.000 0.535 147 G N -0.320 108.574 108.800 0.156 0.000 2.448 147 G HA2 -0.211 3.750 3.960 0.000 0.000 0.219 147 G HA3 -0.211 3.750 3.960 0.000 0.000 0.219 147 G C 1.383 176.320 174.900 0.061 0.000 1.127 147 G CA 0.606 45.844 45.100 0.230 0.000 0.766 147 G HN 0.255 nan 8.290 nan 0.000 0.552 148 L N 0.738 121.938 121.223 -0.038 0.000 2.700 148 L HA 0.564 4.904 4.340 0.000 0.000 0.234 148 L C 1.476 178.308 176.870 -0.063 0.000 1.156 148 L CA -0.731 54.081 54.840 -0.046 0.000 0.946 148 L CB -0.112 41.918 42.059 -0.048 0.000 1.216 148 L HN 0.207 nan 8.230 nan 0.000 0.493 149 A N 0.433 123.203 122.820 -0.082 0.000 2.304 149 A HA 0.698 5.018 4.320 0.000 0.000 0.271 149 A C 0.322 177.932 177.584 0.045 0.000 1.091 149 A CA -0.267 51.759 52.037 -0.018 0.000 0.812 149 A CB 0.478 19.515 19.000 0.062 0.000 1.056 149 A HN 0.416 nan 8.150 nan 0.000 0.489 150 R N -0.689 119.853 120.500 0.070 0.000 2.752 150 R HA 0.677 5.017 4.340 0.000 0.000 0.271 150 R C -1.105 175.212 176.300 0.028 0.000 1.026 150 R CA -0.012 56.095 56.100 0.012 0.000 0.901 150 R CB 1.161 31.416 30.300 -0.075 0.000 1.243 150 R HN 1.117 nan 8.270 nan 0.000 0.463 151 A N 2.357 125.147 122.820 -0.051 0.000 2.260 151 A HA 0.521 4.841 4.320 0.000 0.000 0.312 151 A C -0.499 177.012 177.584 -0.122 0.000 1.321 151 A CA -0.752 51.233 52.037 -0.087 0.000 0.928 151 A CB -0.487 18.458 19.000 -0.091 0.000 1.158 151 A HN 0.569 nan 8.150 nan 0.000 0.542 152 F N 1.984 121.890 119.950 -0.074 0.000 2.370 152 F HA 0.776 5.303 4.527 0.000 0.000 0.324 152 F C 0.631 176.469 175.800 0.064 0.000 1.116 152 F CA -0.529 57.456 58.000 -0.025 0.000 1.123 152 F CB 0.646 39.693 39.000 0.079 0.000 1.238 152 F HN 0.541 nan 8.300 nan 0.000 0.536 153 G N 0.320 109.362 108.800 0.404 0.000 2.601 153 G HA2 0.587 4.547 3.960 0.000 0.000 0.317 153 G HA3 0.587 4.547 3.960 0.000 0.000 0.317 153 G C -1.801 173.283 174.900 0.307 0.000 1.246 153 G CA -1.025 44.219 45.100 0.240 0.000 1.012 153 G HN 0.702 nan 8.290 nan 0.000 0.494 154 V N 2.300 122.311 119.914 0.162 0.000 2.443 154 V HA 0.398 4.518 4.120 0.000 0.000 0.293 154 V C -1.583 174.542 176.094 0.052 0.000 1.021 154 V CA -0.930 61.444 62.300 0.123 0.000 0.848 154 V CB 1.382 33.269 31.823 0.106 0.000 0.998 154 V HN 0.826 nan 8.190 nan 0.000 0.424 155 P HA 0.401 nan 4.420 nan 0.000 0.276 155 P C -0.354 176.950 177.300 0.007 0.000 1.252 155 P CA -0.291 62.800 63.100 -0.016 0.000 0.802 155 P CB 1.068 32.699 31.700 -0.116 0.000 1.035 156 V N -0.352 119.556 119.914 -0.011 0.000 2.740 156 V HA 0.243 4.363 4.120 0.000 0.000 0.303 156 V C 0.585 176.596 176.094 -0.139 0.000 1.054 156 V CA -0.395 61.905 62.300 0.001 0.000 1.106 156 V CB -0.161 31.641 31.823 -0.035 0.000 0.957 156 V HN 0.605 nan 8.190 nan 0.000 0.486 157 R N 2.846 123.138 120.500 -0.347 0.000 2.603 157 R HA 0.554 4.894 4.340 0.000 0.000 0.225 157 R C 0.030 175.908 176.300 -0.702 0.000 1.300 157 R CA -0.423 55.541 56.100 -0.228 0.000 1.075 157 R CB -0.320 29.923 30.300 -0.095 0.000 1.663 157 R HN 0.720 nan 8.270 nan 0.000 0.546 158 T N 1.078 115.354 114.554 -0.463 0.000 2.867 158 T HA 0.125 4.475 4.350 0.000 0.000 0.297 158 T C -0.661 173.869 174.700 -0.283 0.000 0.989 158 T CA 0.377 62.239 62.100 -0.397 0.000 1.159 158 T CB -0.228 68.499 68.868 -0.235 0.000 0.928 158 T HN 0.230 nan 8.240 nan 0.000 0.538 162 E N 2.275 122.401 120.200 -0.124 0.000 2.467 162 E HA 0.345 4.695 4.350 0.000 0.000 0.321 162 E C -0.781 175.732 176.600 -0.144 0.000 1.388 162 E CA 0.088 56.394 56.400 -0.157 0.000 1.508 162 E CB 0.822 30.516 29.700 -0.009 0.000 1.250 162 E HN 0.111 nan 8.360 nan 0.000 0.500 163 V N 0.417 120.191 119.914 -0.233 0.000 2.971 163 V HA 0.336 4.456 4.120 0.000 0.000 0.309 163 V C -1.052 174.961 176.094 -0.135 0.000 1.130 163 V CA -1.055 61.160 62.300 -0.142 0.000 0.964 163 V CB 2.148 33.903 31.823 -0.114 0.000 1.029 163 V HN 0.179 nan 8.190 nan 0.000 0.427 164 V N 3.023 122.911 119.914 -0.044 0.000 3.584 164 V HA -0.168 3.952 4.120 0.000 0.000 0.512 164 V C 0.220 176.334 176.094 0.034 0.000 0.682 164 V CA 0.745 63.057 62.300 0.020 0.000 2.064 164 V CB -1.385 30.469 31.823 0.051 0.000 2.486 164 V HN 1.085 nan 8.190 nan 0.000 0.511 165 T N 6.697 121.304 114.554 0.088 0.000 2.829 165 T HA 0.241 4.591 4.350 0.000 0.000 0.293 165 T C 1.226 176.024 174.700 0.165 0.000 0.970 165 T CA 0.388 62.543 62.100 0.092 0.000 1.168 165 T CB 0.885 69.815 68.868 0.102 0.000 0.911 165 T HN 1.171 nan 8.240 nan 0.000 0.535 166 L N 3.713 124.980 121.223 0.073 0.000 2.244 166 L HA -0.256 4.084 4.340 0.000 0.000 0.239 166 L C 1.717 178.734 176.870 0.245 0.000 1.131 166 L CA 2.333 57.244 54.840 0.119 0.000 0.854 166 L CB -0.782 41.348 42.059 0.117 0.000 0.951 166 L HN 0.796 nan 8.230 nan 0.000 0.449 167 W N -1.309 119.963 121.300 -0.047 0.000 2.662 167 W HA -0.116 4.544 4.660 0.000 0.000 0.249 167 W C 1.353 177.623 176.519 -0.416 0.000 1.251 167 W CA 0.964 58.154 57.345 -0.258 0.000 1.277 167 W CB -0.936 28.248 29.460 -0.460 0.000 1.140 167 W HN 0.424 nan 8.180 nan 0.000 0.645 168 Y N -2.046 118.476 120.300 0.370 0.000 2.728 168 Y HA 0.256 4.806 4.550 0.000 0.000 0.256 168 Y C 1.203 177.289 175.900 0.311 0.000 1.112 168 Y CA -1.163 57.162 58.100 0.375 0.000 1.240 168 Y CB -0.349 38.273 38.460 0.270 0.000 1.337 168 Y HN -0.382 nan 8.280 nan 0.000 0.559 169 R N 1.809 122.448 120.500 0.231 0.000 2.594 169 R HA 0.593 4.933 4.340 0.000 0.000 0.272 169 R C -0.089 176.032 176.300 -0.299 0.000 1.074 169 R CA 0.058 56.159 56.100 0.003 0.000 1.105 169 R CB 0.500 30.762 30.300 -0.064 0.000 1.008 169 R HN 0.195 nan 8.270 nan 0.000 0.472 170 A N 5.641 128.213 122.820 -0.415 0.000 2.290 170 A HA 0.356 4.676 4.320 0.000 0.000 0.310 170 A C -1.818 175.450 177.584 -0.527 0.000 1.202 170 A CA -1.823 49.738 52.037 -0.794 0.000 0.837 170 A CB 0.870 19.615 19.000 -0.425 0.000 1.139 170 A HN 0.681 nan 8.150 nan 0.000 0.509 171 P HA -0.329 nan 4.420 nan 0.000 0.226 171 P C 1.348 178.684 177.300 0.060 0.000 1.154 171 P CA 2.231 65.197 63.100 -0.222 0.000 0.901 171 P CB 0.144 31.726 31.700 -0.197 0.000 0.788 172 E N -0.499 119.744 120.200 0.072 0.000 2.268 172 E HA -0.132 4.218 4.350 0.000 0.000 0.195 172 E C 1.801 178.521 176.600 0.200 0.000 0.995 172 E CA 1.111 57.685 56.400 0.291 0.000 0.836 172 E CB -0.852 28.979 29.700 0.219 0.000 0.763 172 E HN 0.296 nan 8.360 nan 0.000 0.491 173 I N 0.908 121.510 120.570 0.055 0.000 2.339 173 I HA -0.162 4.008 4.170 0.000 0.000 0.245 173 I C 2.596 178.817 176.117 0.173 0.000 1.096 173 I CA 0.433 61.754 61.300 0.035 0.000 1.408 173 I CB -0.330 37.536 38.000 -0.223 0.000 1.092 173 I HN -0.046 nan 8.210 nan 0.000 0.423 174 L N 0.522 121.809 121.223 0.106 0.000 2.103 174 L HA -0.247 4.094 4.340 0.000 0.000 0.215 174 L C 2.182 179.124 176.870 0.120 0.000 1.080 174 L CA 1.602 56.520 54.840 0.130 0.000 0.764 174 L CB -0.587 41.481 42.059 0.015 0.000 0.890 174 L HN 0.291 nan 8.230 nan 0.000 0.435 175 L N -0.576 120.736 121.223 0.149 0.000 2.591 175 L HA 0.169 4.509 4.340 0.000 0.000 0.228 175 L C 1.357 178.289 176.870 0.103 0.000 1.133 175 L CA 0.488 55.430 54.840 0.169 0.000 0.880 175 L CB -0.332 41.871 42.059 0.241 0.000 1.033 175 L HN 0.401 nan 8.230 nan 0.000 0.450 176 G N -0.313 108.525 108.800 0.063 0.000 2.198 176 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 176 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 176 G C 0.347 175.271 174.900 0.040 0.000 1.042 176 G CA 0.112 45.208 45.100 -0.007 0.000 0.791 176 G HN 0.370 nan 8.290 nan 0.000 0.502 177 C N 0.271 119.639 119.300 0.115 0.000 2.592 177 C HA 0.304 4.764 4.460 0.000 0.000 0.408 177 C C 2.361 177.360 174.990 0.016 0.000 1.436 177 C CA 0.797 59.885 59.018 0.116 0.000 1.595 177 C CB -0.294 27.594 27.740 0.246 0.000 2.487 177 C HN 0.673 nan 8.230 nan 0.000 0.610 178 K N 2.666 122.974 120.400 -0.152 0.000 2.385 178 K HA -0.161 4.159 4.320 0.000 0.000 0.202 178 K C -0.628 175.441 176.600 -0.885 0.000 1.044 178 K CA 1.735 57.695 56.287 -0.546 0.000 0.933 178 K CB -0.079 31.988 32.500 -0.722 0.000 0.744 178 K HN 0.818 nan 8.250 nan 0.000 0.479 179 Y N -0.860 119.473 120.300 0.055 0.000 2.441 179 Y HA 0.266 4.816 4.550 0.000 0.000 0.334 179 Y C -0.583 175.395 175.900 0.131 0.000 1.061 179 Y CA -1.547 56.546 58.100 -0.012 0.000 1.032 179 Y CB 1.127 39.552 38.460 -0.058 0.000 1.266 179 Y HN -0.036 nan 8.280 nan 0.000 0.441 180 Y N -0.925 119.457 120.300 0.137 0.000 2.693 180 Y HA 0.946 5.496 4.550 0.000 0.000 0.331 180 Y C -0.292 175.634 175.900 0.043 0.000 1.092 180 Y CA -1.140 57.016 58.100 0.093 0.000 1.131 180 Y CB 2.020 40.533 38.460 0.089 0.000 1.318 180 Y HN 0.563 nan 8.280 nan 0.000 0.510 181 S N -1.375 114.368 115.700 0.072 0.000 2.930 181 S HA 0.192 4.662 4.470 0.000 0.000 0.306 181 S C 0.705 175.202 174.600 -0.172 0.000 1.238 181 S CA -0.128 57.964 58.200 -0.179 0.000 1.000 181 S CB 0.481 63.539 63.200 -0.236 0.000 1.342 181 S HN 1.054 nan 8.310 nan 0.000 0.575 182 T N 0.705 115.001 114.554 -0.432 0.000 2.869 182 T HA -0.088 4.262 4.350 0.000 0.000 0.270 182 T C 1.665 176.251 174.700 -0.189 0.000 1.082 182 T CA 1.698 63.466 62.100 -0.553 0.000 1.123 182 T CB -0.789 67.504 68.868 -0.959 0.000 0.856 182 T HN 0.737 nan 8.240 nan 0.000 0.499 183 A N 1.665 124.442 122.820 -0.072 0.000 2.070 183 A HA 0.117 4.437 4.320 0.000 0.000 0.220 183 A C 2.690 180.358 177.584 0.141 0.000 1.159 183 A CA 1.455 53.520 52.037 0.048 0.000 0.656 183 A CB -1.033 17.983 19.000 0.027 0.000 0.800 183 A HN 0.823 nan 8.150 nan 0.000 0.453 184 V N -1.416 118.581 119.914 0.137 0.000 2.407 184 V HA -0.230 3.890 4.120 0.000 0.000 0.248 184 V C 1.681 177.919 176.094 0.240 0.000 1.055 184 V CA 2.655 65.061 62.300 0.175 0.000 1.049 184 V CB -0.724 31.187 31.823 0.146 0.000 0.662 184 V HN 0.433 nan 8.190 nan 0.000 0.455 185 D N 0.546 121.086 120.400 0.233 0.000 2.149 185 D HA -0.047 4.593 4.640 0.000 0.000 0.201 185 D C 2.267 178.704 176.300 0.228 0.000 0.972 185 D CA 1.652 55.799 54.000 0.245 0.000 0.835 185 D CB -0.082 40.930 40.800 0.353 0.000 0.966 185 D HN 0.473 nan 8.370 nan 0.000 0.476 186 I N 0.360 121.077 120.570 0.246 0.000 2.179 186 I HA -0.225 3.945 4.170 0.000 0.000 0.242 186 I C 2.498 178.752 176.117 0.227 0.000 1.088 186 I CA 0.744 62.169 61.300 0.208 0.000 1.357 186 I CB -1.242 36.869 38.000 0.186 0.000 1.051 186 I HN 0.260 nan 8.210 nan 0.000 0.409 187 W N 2.650 124.014 121.300 0.108 0.000 2.302 187 W HA -0.301 4.359 4.660 0.000 0.000 0.320 187 W C 2.676 179.301 176.519 0.177 0.000 1.241 187 W CA 2.457 59.875 57.345 0.121 0.000 1.264 187 W CB -0.403 29.106 29.460 0.081 0.000 1.154 187 W HN 0.146 nan 8.180 nan 0.000 0.483 188 S N 1.241 117.185 115.700 0.407 0.000 2.359 188 S HA -0.231 4.239 4.470 0.000 0.000 0.224 188 S C 1.991 176.708 174.600 0.195 0.000 1.035 188 S CA 1.691 60.099 58.200 0.346 0.000 1.018 188 S CB -0.964 62.372 63.200 0.227 0.000 0.876 188 S HN 0.274 nan 8.310 nan 0.000 0.448 189 L N 1.038 122.337 121.223 0.126 0.000 2.042 189 L HA -0.139 4.201 4.340 0.000 0.000 0.210 189 L C 2.795 179.747 176.870 0.136 0.000 1.076 189 L CA 1.418 56.317 54.840 0.098 0.000 0.749 189 L CB -1.459 40.643 42.059 0.071 0.000 0.893 189 L HN 0.471 nan 8.230 nan 0.000 0.432 190 G N -0.455 108.393 108.800 0.081 0.000 2.491 190 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 190 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 190 G C 1.612 176.518 174.900 0.012 0.000 1.180 190 G CA 1.156 46.276 45.100 0.033 0.000 0.774 190 G HN 0.452 nan 8.290 nan 0.000 0.562 191 C N 0.200 119.480 119.300 -0.033 0.000 2.425 191 C HA 0.061 4.521 4.460 0.000 0.000 0.277 191 C C 2.854 177.931 174.990 0.146 0.000 1.280 191 C CA 0.514 59.553 59.018 0.035 0.000 1.744 191 C CB -1.051 26.806 27.740 0.194 0.000 1.989 191 C HN 0.465 nan 8.230 nan 0.000 0.491 192 I N 0.053 120.760 120.570 0.228 0.000 2.353 192 I HA -0.151 4.019 4.170 0.000 0.000 0.248 192 I C 2.409 178.676 176.117 0.249 0.000 1.119 192 I CA 1.139 62.573 61.300 0.224 0.000 1.417 192 I CB -0.545 37.541 38.000 0.143 0.000 1.078 192 I HN 0.211 nan 8.210 nan 0.000 0.421 193 F N 2.324 122.307 119.950 0.056 0.000 2.025 193 F HA -0.325 4.202 4.527 0.000 0.000 0.297 193 F C 2.522 178.327 175.800 0.008 0.000 1.132 193 F CA 1.487 59.516 58.000 0.048 0.000 1.191 193 F CB -1.133 37.874 39.000 0.012 0.000 0.963 193 F HN 0.080 nan 8.300 nan 0.000 0.481 194 A N 0.049 122.795 122.820 -0.123 0.000 1.884 194 A HA -0.341 3.979 4.320 0.000 0.000 0.219 194 A C 2.283 179.784 177.584 -0.139 0.000 1.197 194 A CA 2.254 54.119 52.037 -0.287 0.000 0.637 194 A CB -1.381 17.432 19.000 -0.311 0.000 0.827 194 A HN 0.629 nan 8.150 nan 0.000 0.450 195 E N -1.093 119.085 120.200 -0.037 0.000 2.160 195 E HA -0.198 4.152 4.350 0.000 0.000 0.195 195 E C 2.008 178.641 176.600 0.056 0.000 0.991 195 E CA 1.264 57.669 56.400 0.008 0.000 0.810 195 E CB -0.189 29.565 29.700 0.090 0.000 0.742 195 E HN 0.676 nan 8.360 nan 0.000 0.466 196 M N -0.218 119.455 119.600 0.122 0.000 2.175 196 M HA -0.163 4.317 4.480 0.000 0.000 0.264 196 M C 2.012 178.371 176.300 0.099 0.000 1.063 196 M CA 1.131 56.528 55.300 0.163 0.000 1.119 196 M CB 0.182 32.948 32.600 0.276 0.000 1.377 196 M HN 0.104 nan 8.290 nan 0.000 0.415 197 V N -0.983 118.958 119.914 0.044 0.000 2.256 197 V HA -0.201 3.919 4.120 0.000 0.000 0.240 197 V C 2.428 178.496 176.094 -0.044 0.000 1.036 197 V CA 2.170 64.463 62.300 -0.011 0.000 1.008 197 V CB -1.954 29.811 31.823 -0.095 0.000 0.648 197 V HN 0.568 nan 8.190 nan 0.000 0.453 198 T N -2.402 112.100 114.554 -0.087 0.000 2.897 198 T HA -0.220 4.130 4.350 0.000 0.000 0.271 198 T C 1.455 176.115 174.700 -0.067 0.000 1.084 198 T CA 1.602 63.644 62.100 -0.097 0.000 1.123 198 T CB -0.198 68.582 68.868 -0.146 0.000 0.865 198 T HN 0.542 nan 8.240 nan 0.000 0.496 199 R N -0.109 120.367 120.500 -0.041 0.000 3.385 199 R HA -0.149 4.191 4.340 0.000 0.000 0.368 199 R C 0.181 176.470 176.300 -0.020 0.000 0.508 199 R CA 1.741 57.826 56.100 -0.025 0.000 1.497 199 R CB -1.386 28.895 30.300 -0.033 0.000 1.814 199 R HN 0.653 nan 8.270 nan 0.000 0.356 200 R N 1.505 121.977 120.500 -0.046 0.000 2.720 200 R HA 0.791 5.131 4.340 0.000 0.000 0.272 200 R C -0.045 176.209 176.300 -0.077 0.000 0.991 200 R CA -0.119 55.953 56.100 -0.048 0.000 1.010 200 R CB 1.053 31.310 30.300 -0.072 0.000 1.141 200 R HN 0.129 nan 8.270 nan 0.000 0.494 201 A N 1.835 124.616 122.820 -0.065 0.000 2.561 201 A HA -0.032 4.288 4.320 0.000 0.000 0.234 201 A C 0.943 178.356 177.584 -0.286 0.000 1.055 201 A CA -0.389 51.576 52.037 -0.119 0.000 0.756 201 A CB 0.100 19.008 19.000 -0.153 0.000 0.986 201 A HN 0.794 nan 8.150 nan 0.000 0.505 202 L N 1.693 122.698 121.223 -0.363 0.000 2.005 202 L HA 0.095 4.435 4.340 0.000 0.000 0.207 202 L C 0.490 176.862 176.870 -0.830 0.000 1.072 202 L CA 1.938 56.379 54.840 -0.666 0.000 0.744 202 L CB -0.315 41.226 42.059 -0.864 0.000 0.895 202 L HN 0.635 nan 8.230 nan 0.000 0.433 203 F N 0.866 120.619 119.950 -0.328 0.000 2.471 203 F HA 0.386 4.913 4.527 0.000 0.000 0.318 203 F C -2.068 173.292 175.800 -0.733 0.000 1.308 203 F CA -2.728 55.042 58.000 -0.383 0.000 1.162 203 F CB -0.113 38.756 39.000 -0.219 0.000 1.383 203 F HN 0.047 nan 8.300 nan 0.000 0.552 204 P HA 0.157 nan 4.420 nan 0.000 0.238 204 P C 0.699 177.405 177.300 -0.989 0.000 1.794 204 P CA 0.283 62.367 63.100 -1.693 0.000 1.088 204 P CB 0.403 31.358 31.700 -1.242 0.000 1.923 205 G N 2.037 110.382 108.800 -0.759 0.000 2.667 205 G HA2 0.124 4.084 3.960 0.000 0.000 0.250 205 G HA3 0.124 4.084 3.960 0.000 0.000 0.250 205 G C 0.048 175.031 174.900 0.140 0.000 1.212 205 G CA -0.406 44.581 45.100 -0.188 0.000 0.874 205 G HN 0.256 nan 8.290 nan 0.000 0.561 206 D N -1.772 118.682 120.400 0.091 0.000 2.474 206 D HA 0.215 4.855 4.640 0.000 0.000 0.213 206 D C 0.869 177.211 176.300 0.070 0.000 1.120 206 D CA 0.396 54.474 54.000 0.131 0.000 0.836 206 D CB 0.808 41.652 40.800 0.073 0.000 1.019 206 D HN 0.500 nan 8.370 nan 0.000 0.507 207 S N -1.317 114.396 115.700 0.021 0.000 2.688 207 S HA 0.332 4.802 4.470 0.000 0.000 0.275 207 S C 0.515 175.085 174.600 -0.050 0.000 1.175 207 S CA -0.864 57.323 58.200 -0.021 0.000 0.818 207 S CB 2.100 65.260 63.200 -0.067 0.000 1.157 207 S HN -0.141 nan 8.310 nan 0.000 0.482 208 E N -0.284 119.875 120.200 -0.068 0.000 2.031 208 E HA -0.089 4.261 4.350 0.000 0.000 0.193 208 E C 1.537 178.024 176.600 -0.189 0.000 0.994 208 E CA 1.259 57.603 56.400 -0.092 0.000 0.800 208 E CB -0.217 29.445 29.700 -0.063 0.000 0.752 208 E HN 0.568 nan 8.360 nan 0.000 0.447 209 I N 1.279 121.699 120.570 -0.251 0.000 2.394 209 I HA -0.211 3.960 4.170 0.000 0.000 0.251 209 I C 1.881 177.624 176.117 -0.622 0.000 1.136 209 I CA 1.232 62.265 61.300 -0.445 0.000 1.425 209 I CB -0.093 37.635 38.000 -0.455 0.000 1.079 209 I HN 0.065 nan 8.210 nan 0.000 0.425 210 D N -0.710 119.438 120.400 -0.421 0.000 2.178 210 D HA -0.228 4.412 4.640 0.000 0.000 0.202 210 D C 2.109 178.268 176.300 -0.234 0.000 0.974 210 D CA 0.854 54.656 54.000 -0.330 0.000 0.841 210 D CB 0.091 40.781 40.800 -0.184 0.000 0.953 210 D HN 0.154 nan 8.370 nan 0.000 0.478 211 Q N 0.086 119.760 119.800 -0.211 0.000 2.002 211 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 211 Q C 2.153 177.986 176.000 -0.278 0.000 0.988 211 Q CA 1.454 57.141 55.803 -0.193 0.000 0.843 211 Q CB -0.533 28.124 28.738 -0.135 0.000 0.908 211 Q HN 0.391 nan 8.270 nan 0.000 0.420 212 L N -0.656 120.350 121.223 -0.361 0.000 2.265 212 L HA -0.134 4.206 4.340 0.000 0.000 0.215 212 L C 1.812 178.400 176.870 -0.470 0.000 1.117 212 L CA 0.506 55.014 54.840 -0.553 0.000 0.782 212 L CB -0.300 41.351 42.059 -0.680 0.000 0.914 212 L HN 0.210 nan 8.230 nan 0.000 0.441 213 F N -0.188 119.430 119.950 -0.552 0.000 2.293 213 F HA -0.009 4.518 4.527 0.000 0.000 0.297 213 F C 2.572 178.142 175.800 -0.383 0.000 1.089 213 F CA 0.735 58.409 58.000 -0.542 0.000 1.377 213 F CB -0.659 38.132 39.000 -0.349 0.000 1.051 213 F HN -0.032 nan 8.300 nan 0.000 0.511 214 R N -0.235 120.214 120.500 -0.084 0.000 2.115 214 R HA -0.100 4.240 4.340 0.000 0.000 0.230 214 R C 2.012 178.251 176.300 -0.102 0.000 1.111 214 R CA 0.907 56.987 56.100 -0.033 0.000 0.976 214 R CB -0.282 30.039 30.300 0.035 0.000 0.870 214 R HN 0.192 nan 8.270 nan 0.000 0.445 215 I N 0.299 120.675 120.570 -0.323 0.000 2.110 215 I HA -0.217 3.953 4.170 0.000 0.000 0.236 215 I C 2.077 178.228 176.117 0.057 0.000 1.068 215 I CA 1.448 62.520 61.300 -0.381 0.000 1.333 215 I CB -1.104 36.745 38.000 -0.251 0.000 1.054 215 I HN -0.000 nan 8.210 nan 0.000 0.402 216 F N 1.167 120.951 119.950 -0.277 0.000 2.546 216 F HA -0.035 4.492 4.527 0.000 0.000 0.298 216 F C 2.443 178.031 175.800 -0.352 0.000 1.120 216 F CA 0.485 58.320 58.000 -0.275 0.000 1.456 216 F CB -1.158 37.551 39.000 -0.483 0.000 1.088 216 F HN 0.166 nan 8.300 nan 0.000 0.572 217 R N -0.021 120.380 120.500 -0.164 0.000 2.285 217 R HA -0.089 4.252 4.340 0.000 0.000 0.213 217 R C 0.700 176.970 176.300 -0.050 0.000 1.068 217 R CA 1.589 57.605 56.100 -0.139 0.000 1.004 217 R CB -0.112 30.125 30.300 -0.106 0.000 0.873 217 R HN 0.195 nan 8.270 nan 0.000 0.467 218 T N -0.968 113.582 114.554 -0.006 0.000 2.966 218 T HA 0.180 4.530 4.350 0.000 0.000 0.254 218 T C 1.093 175.759 174.700 -0.056 0.000 0.961 218 T CA -0.043 62.030 62.100 -0.045 0.000 0.915 218 T CB 0.474 69.370 68.868 0.045 0.000 1.186 218 T HN 0.212 nan 8.240 nan 0.000 0.505 219 L N -0.685 120.577 121.223 0.065 0.000 3.284 219 L HA 0.611 4.951 4.340 0.000 0.000 0.294 219 L C 0.933 177.821 176.870 0.030 0.000 1.183 219 L CA -0.513 54.426 54.840 0.165 0.000 1.056 219 L CB -0.128 42.192 42.059 0.436 0.000 1.513 219 L HN 0.240 nan 8.230 nan 0.000 0.601 220 G N 1.251 109.997 108.800 -0.090 0.000 2.785 220 G HA2 -0.198 3.762 3.960 0.000 0.000 0.685 220 G HA3 -0.198 3.762 3.960 0.000 0.000 0.685 220 G C -0.174 174.351 174.900 -0.624 0.000 1.480 220 G CA -0.327 44.658 45.100 -0.191 0.000 0.915 220 G HN 0.044 nan 8.290 nan 0.000 0.576 221 T N 3.708 118.097 114.554 -0.274 0.000 2.908 221 T HA 0.413 4.764 4.350 0.000 0.000 0.301 221 T C -1.693 172.861 174.700 -0.243 0.000 1.019 221 T CA 0.487 62.472 62.100 -0.191 0.000 1.152 221 T CB 0.781 69.783 68.868 0.223 0.000 0.966 221 T HN 0.634 nan 8.240 nan 0.000 0.540 222 P HA 0.375 nan 4.420 nan 0.000 0.286 222 P C -0.777 176.546 177.300 0.039 0.000 1.269 222 P CA -0.653 62.396 63.100 -0.085 0.000 0.787 222 P CB 0.759 32.572 31.700 0.187 0.000 0.920 223 D N 0.018 120.416 120.400 -0.003 0.000 2.621 223 D HA 0.214 4.854 4.640 0.000 0.000 0.255 223 D C 0.888 177.174 176.300 -0.023 0.000 1.122 223 D CA -0.636 53.359 54.000 -0.008 0.000 1.096 223 D CB 0.495 41.297 40.800 0.002 0.000 1.282 223 D HN 0.096 nan 8.370 nan 0.000 0.619 224 E N -0.534 119.642 120.200 -0.040 0.000 2.153 224 E HA -0.088 4.262 4.350 0.000 0.000 0.194 224 E C 2.086 178.707 176.600 0.034 0.000 0.988 224 E CA 0.699 57.085 56.400 -0.024 0.000 0.811 224 E CB -0.128 29.549 29.700 -0.038 0.000 0.746 224 E HN 0.359 nan 8.360 nan 0.000 0.466 225 V N 0.602 120.534 119.914 0.030 0.000 2.453 225 V HA -0.138 3.982 4.120 0.000 0.000 0.247 225 V C 2.380 178.514 176.094 0.067 0.000 1.048 225 V CA 1.162 63.486 62.300 0.042 0.000 1.049 225 V CB -0.240 31.597 31.823 0.024 0.000 0.672 225 V HN 0.095 nan 8.190 nan 0.000 0.457 226 V N -1.560 118.392 119.914 0.064 0.000 2.788 226 V HA 0.008 4.128 4.120 0.000 0.000 0.251 226 V C 0.370 176.589 176.094 0.208 0.000 1.068 226 V CA 0.903 63.251 62.300 0.080 0.000 1.090 226 V CB 0.473 32.270 31.823 -0.044 0.000 0.710 226 V HN 0.743 nan 8.190 nan 0.000 0.467 227 W N 2.171 123.463 121.300 -0.013 0.000 2.527 227 W HA 0.453 5.113 4.660 0.000 0.000 0.293 227 W C -3.229 173.287 176.519 -0.004 0.000 1.036 227 W CA -3.170 54.186 57.345 0.018 0.000 1.233 227 W CB 0.675 30.156 29.460 0.034 0.000 1.116 227 W HN 0.075 nan 8.180 nan 0.000 0.335 228 P HA 0.277 nan 4.420 nan 0.000 0.258 228 P C 0.866 178.242 177.300 0.127 0.000 1.214 228 P CA 1.881 65.071 63.100 0.150 0.000 0.872 228 P CB 0.374 32.154 31.700 0.134 0.000 0.890 229 G N 1.470 110.203 108.800 -0.112 0.000 2.551 229 G HA2 -0.241 3.719 3.960 0.000 0.000 0.186 229 G HA3 -0.241 3.719 3.960 0.000 0.000 0.186 229 G C 0.908 175.487 174.900 -0.536 0.000 1.002 229 G CA 0.059 45.037 45.100 -0.204 0.000 0.723 229 G HN 0.287 nan 8.290 nan 0.000 0.481 230 V N 1.831 121.147 119.914 -0.996 0.000 2.317 230 V HA -0.204 3.916 4.120 0.000 0.000 0.251 230 V C 3.049 178.447 176.094 -1.161 0.000 1.065 230 V CA 3.220 64.767 62.300 -1.256 0.000 1.049 230 V CB -1.759 29.394 31.823 -1.117 0.000 0.651 230 V HN 0.879 nan 8.190 nan 0.000 0.450 231 T N -3.198 110.736 114.554 -1.033 0.000 3.085 231 T HA -0.010 4.340 4.350 0.000 0.000 0.263 231 T C 1.707 176.166 174.700 -0.402 0.000 1.127 231 T CA 1.195 62.707 62.100 -0.979 0.000 1.103 231 T CB -0.071 68.488 68.868 -0.515 0.000 0.921 231 T HN 0.423 nan 8.240 nan 0.000 0.510 232 S N 0.349 115.861 115.700 -0.314 0.000 2.503 232 S HA 0.392 4.862 4.470 0.000 0.000 0.217 232 S C 0.670 175.215 174.600 -0.091 0.000 0.999 232 S CA -0.254 57.859 58.200 -0.145 0.000 0.914 232 S CB -0.309 62.830 63.200 -0.102 0.000 0.782 232 S HN 0.460 nan 8.310 nan 0.000 0.520 233 M N 2.136 121.662 119.600 -0.122 0.000 2.245 233 M HA 0.129 4.610 4.480 0.000 0.000 0.344 233 M C -1.854 174.462 176.300 0.026 0.000 1.170 233 M CA -1.640 53.641 55.300 -0.033 0.000 1.135 233 M CB 0.523 33.099 32.600 -0.040 0.000 1.574 233 M HN -0.121 nan 8.290 nan 0.000 0.452 234 P HA -0.082 nan 4.420 nan 0.000 0.231 234 P C -0.366 176.944 177.300 0.016 0.000 1.158 234 P CA 1.171 64.275 63.100 0.006 0.000 0.763 234 P CB 0.243 31.932 31.700 -0.018 0.000 0.805 235 D N -3.580 116.854 120.400 0.057 0.000 2.556 235 D HA 0.052 4.692 4.640 0.000 0.000 0.237 235 D C -0.191 176.193 176.300 0.140 0.000 1.296 235 D CA -0.393 53.647 54.000 0.066 0.000 0.807 235 D CB 0.061 40.889 40.800 0.047 0.000 1.084 235 D HN 0.171 nan 8.370 nan 0.000 0.510 236 Y N 2.337 122.641 120.300 0.007 0.000 2.411 236 Y HA 0.182 4.732 4.550 0.000 0.000 0.333 236 Y C -0.111 175.574 175.900 -0.357 0.000 1.186 236 Y CA 0.193 58.273 58.100 -0.033 0.000 1.381 236 Y CB 0.540 38.972 38.460 -0.045 0.000 1.273 236 Y HN -0.404 nan 8.280 nan 0.000 0.546 237 K N 7.877 127.262 120.400 -1.692 0.000 2.324 237 K HA 0.261 4.581 4.320 0.000 0.000 0.253 237 K C -2.224 173.463 176.600 -1.521 0.000 0.932 237 K CA -2.070 53.361 56.287 -1.426 0.000 0.799 237 K CB 1.765 33.526 32.500 -1.233 0.000 1.154 237 K HN 0.412 nan 8.250 nan 0.000 0.425 238 P HA -0.125 nan 4.420 nan 0.000 0.226 238 P C 0.993 178.106 177.300 -0.311 0.000 1.153 238 P CA 0.957 63.828 63.100 -0.381 0.000 0.777 238 P CB 0.341 31.949 31.700 -0.154 0.000 0.794 239 S N -1.406 114.076 115.700 -0.363 0.000 2.453 239 S HA -0.063 4.407 4.470 0.000 0.000 0.231 239 S C 0.796 175.351 174.600 -0.074 0.000 1.005 239 S CA -0.198 57.885 58.200 -0.196 0.000 0.949 239 S CB -1.301 61.806 63.200 -0.156 0.000 0.774 239 S HN -0.167 nan 8.310 nan 0.000 0.510 240 F N 3.895 123.752 119.950 -0.155 0.000 2.580 240 F HA 0.267 4.795 4.527 0.000 0.000 0.398 240 F C -1.936 173.752 175.800 -0.186 0.000 1.023 240 F CA -2.488 55.465 58.000 -0.078 0.000 1.188 240 F CB -1.142 37.847 39.000 -0.018 0.000 1.005 240 F HN 0.115 nan 8.300 nan 0.000 0.546 241 P HA -0.005 nan 4.420 nan 0.000 0.268 241 P C -0.381 176.521 177.300 -0.665 0.000 1.208 241 P CA -0.053 62.644 63.100 -0.672 0.000 0.777 241 P CB 0.480 31.371 31.700 -1.349 0.000 0.875 242 K N 2.383 122.480 120.400 -0.504 0.000 2.291 242 K HA 0.154 4.474 4.320 0.000 0.000 0.242 242 K C -0.295 176.178 176.600 -0.212 0.000 1.098 242 K CA -0.250 55.896 56.287 -0.235 0.000 1.036 242 K CB 0.285 32.712 32.500 -0.121 0.000 1.655 242 K HN 0.506 nan 8.250 nan 0.000 0.432 243 W N 0.857 122.159 121.300 0.004 0.000 2.161 243 W HA 0.263 4.923 4.660 0.000 0.000 0.344 243 W C 0.706 177.192 176.519 -0.056 0.000 1.262 243 W CA -0.664 56.668 57.345 -0.021 0.000 1.270 243 W CB 0.680 30.152 29.460 0.019 0.000 1.126 243 W HN 0.383 nan 8.180 nan 0.000 0.598 244 A N 2.037 124.980 122.820 0.205 0.000 2.247 244 A HA 0.638 4.958 4.320 0.000 0.000 0.313 244 A C -0.394 177.226 177.584 0.060 0.000 1.109 244 A CA -0.799 51.289 52.037 0.087 0.000 0.890 244 A CB 0.714 19.752 19.000 0.063 0.000 1.239 244 A HN 0.625 nan 8.150 nan 0.000 0.506 245 R N 0.520 121.037 120.500 0.030 0.000 2.229 245 R HA 0.277 4.617 4.340 0.000 0.000 0.328 245 R C -0.464 175.843 176.300 0.011 0.000 1.009 245 R CA -0.160 55.955 56.100 0.024 0.000 0.864 245 R CB 0.481 30.809 30.300 0.046 0.000 1.085 245 R HN 0.811 nan 8.270 nan 0.000 0.453 246 Q N 2.823 122.602 119.800 -0.035 0.000 2.313 246 Q HA -0.000 4.340 4.340 0.000 0.000 0.266 246 Q C -0.483 175.447 176.000 -0.116 0.000 0.989 246 Q CA 0.088 55.843 55.803 -0.081 0.000 0.890 246 Q CB 0.943 29.601 28.738 -0.132 0.000 1.200 246 Q HN 0.690 nan 8.270 nan 0.000 0.396 247 D N 0.470 120.846 120.400 -0.039 0.000 2.361 247 D HA -0.096 4.544 4.640 0.000 0.000 0.239 247 D C -0.154 176.119 176.300 -0.045 0.000 1.200 247 D CA -0.023 54.004 54.000 0.045 0.000 0.915 247 D CB 0.505 41.346 40.800 0.069 0.000 1.170 247 D HN 0.421 nan 8.370 nan 0.000 0.444 248 F N -0.168 119.781 119.950 -0.003 0.000 2.776 248 F HA 0.093 4.620 4.527 0.000 0.000 0.300 248 F C 2.349 178.118 175.800 -0.050 0.000 1.116 248 F CA 0.017 58.002 58.000 -0.026 0.000 1.375 248 F CB 0.115 39.099 39.000 -0.027 0.000 1.109 248 F HN 0.312 nan 8.300 nan 0.000 0.585 249 S N -0.198 115.550 115.700 0.081 0.000 2.383 249 S HA -0.124 4.346 4.470 0.000 0.000 0.227 249 S C 1.383 175.965 174.600 -0.030 0.000 1.026 249 S CA 0.911 59.123 58.200 0.020 0.000 0.981 249 S CB -0.251 62.959 63.200 0.016 0.000 0.818 249 S HN 0.289 nan 8.310 nan 0.000 0.472 250 K N 1.704 122.072 120.400 -0.054 0.000 2.911 250 K HA 0.295 4.615 4.320 0.000 0.000 0.239 250 K C 0.238 176.762 176.600 -0.127 0.000 1.090 250 K CA 0.066 56.305 56.287 -0.080 0.000 1.225 250 K CB 0.079 32.538 32.500 -0.069 0.000 1.087 250 K HN 0.254 nan 8.250 nan 0.000 0.464 251 V N -0.740 119.091 119.914 -0.138 0.000 3.444 251 V HA 0.057 4.178 4.120 0.000 0.000 0.210 251 V C 0.533 176.526 176.094 -0.168 0.000 1.217 251 V CA 0.009 62.199 62.300 -0.183 0.000 1.302 251 V CB 0.711 32.396 31.823 -0.229 0.000 1.341 251 V HN -0.032 nan 8.190 nan 0.000 0.522 252 V N 2.470 122.295 119.914 -0.149 0.000 2.266 252 V HA 0.304 4.425 4.120 0.000 0.000 0.271 252 V C -1.719 174.300 176.094 -0.125 0.000 1.032 252 V CA -0.991 61.208 62.300 -0.168 0.000 0.806 252 V CB 0.702 32.378 31.823 -0.246 0.000 1.052 252 V HN 0.344 nan 8.190 nan 0.000 0.449 253 P HA -0.079 nan 4.420 nan 0.000 0.213 253 P C -1.284 175.979 177.300 -0.062 0.000 1.170 253 P CA 1.447 64.505 63.100 -0.071 0.000 0.902 253 P CB -0.831 30.831 31.700 -0.063 0.000 0.789 254 P HA 0.027 nan 4.420 nan 0.000 0.251 254 P C -0.199 177.079 177.300 -0.038 0.000 1.251 254 P CA 0.382 63.457 63.100 -0.042 0.000 0.763 254 P CB -0.261 31.418 31.700 -0.035 0.000 1.067 255 L N 1.131 122.314 121.223 -0.067 0.000 2.307 255 L HA 0.227 4.567 4.340 0.000 0.000 0.282 255 L C 0.520 177.363 176.870 -0.045 0.000 1.051 255 L CA -0.752 54.041 54.840 -0.079 0.000 0.804 255 L CB 0.646 42.602 42.059 -0.173 0.000 1.197 255 L HN -0.075 nan 8.230 nan 0.000 0.431 256 D N 1.252 121.644 120.400 -0.013 0.000 2.380 256 D HA -0.016 4.624 4.640 0.000 0.000 0.254 256 D C 0.806 177.101 176.300 -0.009 0.000 1.288 256 D CA -0.197 53.809 54.000 0.010 0.000 1.008 256 D CB 0.341 41.176 40.800 0.057 0.000 1.099 256 D HN 0.628 nan 8.370 nan 0.000 0.537 257 E N -0.790 119.417 120.200 0.013 0.000 2.110 257 E HA -0.230 4.120 4.350 0.000 0.000 0.193 257 E C 1.064 177.676 176.600 0.020 0.000 0.988 257 E CA 1.080 57.488 56.400 0.013 0.000 0.804 257 E CB 0.066 29.778 29.700 0.021 0.000 0.745 257 E HN 0.387 nan 8.360 nan 0.000 0.458 258 D N -0.472 119.960 120.400 0.053 0.000 2.077 258 D HA -0.111 4.529 4.640 0.000 0.000 0.196 258 D C 1.884 178.165 176.300 -0.032 0.000 0.986 258 D CA 1.378 55.452 54.000 0.124 0.000 0.829 258 D CB -0.690 40.253 40.800 0.238 0.000 0.983 258 D HN 0.324 nan 8.370 nan 0.000 0.453 259 G N 0.746 109.377 108.800 -0.281 0.000 2.469 259 G HA2 -0.323 3.637 3.960 0.000 0.000 0.220 259 G HA3 -0.323 3.637 3.960 0.000 0.000 0.220 259 G C 1.709 176.416 174.900 -0.322 0.000 1.136 259 G CA 0.743 45.467 45.100 -0.627 0.000 0.759 259 G HN 0.212 nan 8.290 nan 0.000 0.562 260 R N 0.050 120.430 120.500 -0.199 0.000 2.092 260 R HA -0.041 4.299 4.340 0.000 0.000 0.231 260 R C 2.801 179.001 176.300 -0.166 0.000 1.119 260 R CA 1.512 57.523 56.100 -0.148 0.000 0.970 260 R CB -0.338 29.925 30.300 -0.061 0.000 0.864 260 R HN 0.397 nan 8.270 nan 0.000 0.440 261 S N 0.199 115.836 115.700 -0.106 0.000 2.383 261 S HA -0.102 4.368 4.470 0.000 0.000 0.227 261 S C 1.807 176.303 174.600 -0.172 0.000 1.026 261 S CA 0.827 58.980 58.200 -0.079 0.000 0.981 261 S CB -0.158 63.108 63.200 0.111 0.000 0.818 261 S HN 0.300 nan 8.310 nan 0.000 0.472 262 L N 1.487 122.518 121.223 -0.321 0.000 2.005 262 L HA 0.146 4.486 4.340 0.000 0.000 0.207 262 L C 2.129 178.920 176.870 -0.132 0.000 1.072 262 L CA 1.644 56.231 54.840 -0.423 0.000 0.744 262 L CB -1.159 40.561 42.059 -0.566 0.000 0.895 262 L HN 0.398 nan 8.230 nan 0.000 0.433 263 L N -0.323 120.883 121.223 -0.028 0.000 2.129 263 L HA -0.210 4.130 4.340 0.000 0.000 0.212 263 L C 2.585 179.368 176.870 -0.146 0.000 1.087 263 L CA 2.236 57.053 54.840 -0.039 0.000 0.757 263 L CB -0.936 40.958 42.059 -0.274 0.000 0.896 263 L HN 0.626 nan 8.230 nan 0.000 0.434 264 S N -2.628 112.849 115.700 -0.372 0.000 2.470 264 S HA -0.073 4.397 4.470 0.000 0.000 0.225 264 S C 1.762 176.205 174.600 -0.262 0.000 1.006 264 S CA 0.333 58.101 58.200 -0.720 0.000 0.934 264 S CB -0.246 62.100 63.200 -1.423 0.000 0.778 264 S HN 0.608 nan 8.310 nan 0.000 0.517 265 Q N 0.203 119.910 119.800 -0.155 0.000 2.302 265 Q HA 0.269 4.610 4.340 0.000 0.000 0.202 265 Q C 1.938 177.947 176.000 0.015 0.000 0.936 265 Q CA 0.632 56.399 55.803 -0.060 0.000 0.886 265 Q CB -0.182 28.510 28.738 -0.076 0.000 0.986 265 Q HN 0.571 nan 8.270 nan 0.000 0.487 266 M N 0.003 119.605 119.600 0.003 0.000 2.349 266 M HA -0.039 4.441 4.480 0.000 0.000 0.266 266 M C 0.799 177.108 176.300 0.016 0.000 1.076 266 M CA 1.026 56.351 55.300 0.041 0.000 1.126 266 M CB 0.401 33.033 32.600 0.054 0.000 1.392 266 M HN 0.069 nan 8.290 nan 0.000 0.440 267 L N -0.473 120.721 121.223 -0.048 0.000 3.036 267 L HA 0.192 4.532 4.340 0.000 0.000 0.237 267 L C 0.158 177.150 176.870 0.204 0.000 1.319 267 L CA -0.526 54.203 54.840 -0.184 0.000 1.112 267 L CB -0.738 41.125 42.059 -0.327 0.000 1.480 267 L HN 0.144 nan 8.230 nan 0.000 0.506 268 H N -1.547 117.628 119.070 0.176 0.000 2.408 268 H HA 0.172 4.729 4.556 0.000 0.000 0.345 268 H C 0.226 175.661 175.328 0.179 0.000 1.547 268 H CA 0.523 56.693 56.048 0.203 0.000 1.447 268 H CB 0.905 30.736 29.762 0.114 0.000 1.686 268 H HN 0.047 nan 8.280 nan 0.000 0.625 269 Y N -1.169 118.988 120.300 -0.238 0.000 2.331 269 Y HA 0.043 4.594 4.550 0.000 0.000 0.282 269 Y C 0.595 176.240 175.900 -0.426 0.000 1.140 269 Y CA 0.347 58.296 58.100 -0.253 0.000 1.198 269 Y CB 0.101 38.421 38.460 -0.233 0.000 1.159 269 Y HN 0.552 nan 8.280 nan 0.000 0.512 270 D N 1.891 122.216 120.400 -0.126 0.000 2.426 270 D HA 0.010 4.650 4.640 0.000 0.000 0.261 270 D C -1.887 174.281 176.300 -0.220 0.000 1.245 270 D CA -1.379 52.402 54.000 -0.366 0.000 0.917 270 D CB 0.882 41.657 40.800 -0.042 0.000 1.123 270 D HN -0.018 nan 8.370 nan 0.000 0.508 271 P HA -0.229 nan 4.420 nan 0.000 0.218 271 P C 0.612 177.872 177.300 -0.068 0.000 1.165 271 P CA 1.333 64.336 63.100 -0.161 0.000 0.922 271 P CB 0.104 31.729 31.700 -0.125 0.000 0.794 272 N N -1.185 117.481 118.700 -0.056 0.000 2.609 272 N HA -0.080 4.660 4.740 0.000 0.000 0.190 272 N C 1.051 176.551 175.510 -0.017 0.000 1.157 272 N CA 0.813 53.847 53.050 -0.026 0.000 0.918 272 N CB -0.160 38.320 38.487 -0.011 0.000 0.978 272 N HN 0.304 nan 8.380 nan 0.000 0.448 273 K N 0.003 120.397 120.400 -0.011 0.000 2.440 273 K HA 0.129 4.449 4.320 0.000 0.000 0.207 273 K C 0.517 177.033 176.600 -0.140 0.000 1.112 273 K CA -0.244 56.008 56.287 -0.059 0.000 1.036 273 K CB 1.268 33.754 32.500 -0.023 0.000 0.935 273 K HN 0.070 nan 8.250 nan 0.000 0.564 274 R N 1.621 122.121 120.500 -0.000 0.000 2.590 274 R HA 0.181 4.521 4.340 0.000 0.000 0.274 274 R C 0.055 176.359 176.300 0.008 0.000 1.061 274 R CA -0.091 56.035 56.100 0.042 0.000 1.081 274 R CB 0.370 30.743 30.300 0.122 0.000 0.984 274 R HN 0.033 nan 8.270 nan 0.000 0.448 275 I N 2.972 123.551 120.570 0.015 0.000 2.692 275 I HA -0.026 4.144 4.170 0.000 0.000 0.284 275 I C 0.267 176.422 176.117 0.063 0.000 1.159 275 I CA 0.362 61.679 61.300 0.029 0.000 1.423 275 I CB 0.870 38.890 38.000 0.033 0.000 1.380 275 I HN 0.803 nan 8.210 nan 0.000 0.580 276 S N 5.732 121.471 115.700 0.066 0.000 2.603 276 S HA 0.377 4.847 4.470 0.000 0.000 0.268 276 S C 1.020 175.688 174.600 0.114 0.000 1.317 276 S CA -0.141 58.115 58.200 0.094 0.000 1.012 276 S CB 1.677 64.926 63.200 0.081 0.000 0.926 276 S HN 0.801 nan 8.310 nan 0.000 0.539 277 A N 1.677 124.584 122.820 0.145 0.000 1.969 277 A HA -0.029 4.291 4.320 0.000 0.000 0.218 277 A C 2.176 179.798 177.584 0.063 0.000 1.169 277 A CA 1.459 53.552 52.037 0.093 0.000 0.635 277 A CB -0.816 18.222 19.000 0.062 0.000 0.810 277 A HN 0.933 nan 8.150 nan 0.000 0.445 278 K N -0.226 120.221 120.400 0.079 0.000 1.969 278 K HA -0.169 4.151 4.320 0.000 0.000 0.216 278 K C 2.222 178.871 176.600 0.082 0.000 1.048 278 K CA 1.457 57.783 56.287 0.065 0.000 0.948 278 K CB -0.401 32.141 32.500 0.070 0.000 0.726 278 K HN 0.357 nan 8.250 nan 0.000 0.442 279 A N 0.828 123.703 122.820 0.092 0.000 1.978 279 A HA -0.160 4.160 4.320 0.000 0.000 0.220 279 A C 2.225 179.906 177.584 0.162 0.000 1.170 279 A CA 2.078 54.181 52.037 0.110 0.000 0.636 279 A CB -0.690 18.364 19.000 0.091 0.000 0.810 279 A HN 0.542 nan 8.150 nan 0.000 0.448 280 A N -0.454 122.461 122.820 0.159 0.000 1.969 280 A HA 0.061 4.381 4.320 0.000 0.000 0.218 280 A C 2.018 179.802 177.584 0.332 0.000 1.169 280 A CA 1.291 53.466 52.037 0.229 0.000 0.635 280 A CB -0.494 18.608 19.000 0.171 0.000 0.810 280 A HN 0.477 nan 8.150 nan 0.000 0.445 281 L N -1.039 120.294 121.223 0.182 0.000 2.275 281 L HA -0.051 4.289 4.340 0.000 0.000 0.215 281 L C 2.265 179.319 176.870 0.306 0.000 1.119 281 L CA 0.805 55.738 54.840 0.156 0.000 0.790 281 L CB -0.177 41.889 42.059 0.011 0.000 0.919 281 L HN 0.377 nan 8.230 nan 0.000 0.443 282 A N -2.148 120.833 122.820 0.268 0.000 2.462 282 A HA 0.054 4.374 4.320 0.000 0.000 0.261 282 A C 0.426 178.162 177.584 0.253 0.000 1.323 282 A CA -0.264 51.907 52.037 0.224 0.000 0.913 282 A CB -0.681 18.407 19.000 0.145 0.000 1.028 282 A HN 0.267 nan 8.150 nan 0.000 0.511 283 H N 0.408 119.650 119.070 0.287 0.000 2.525 283 H HA 0.213 4.769 4.556 0.000 0.000 0.339 283 H C -1.828 173.618 175.328 0.197 0.000 1.109 283 H CA -1.512 54.676 56.048 0.233 0.000 1.352 283 H CB 1.632 31.552 29.762 0.264 0.000 1.461 283 H HN 0.015 nan 8.280 nan 0.000 0.533 284 P HA -0.201 nan 4.420 nan 0.000 0.218 284 P C 1.372 178.714 177.300 0.070 0.000 1.146 284 P CA 0.856 63.885 63.100 -0.119 0.000 0.820 284 P CB -0.169 31.383 31.700 -0.247 0.000 0.778 285 F N -0.471 119.529 119.950 0.084 0.000 2.192 285 F HA -0.159 4.368 4.527 0.000 0.000 0.301 285 F C 1.421 177.031 175.800 -0.317 0.000 1.079 285 F CA 1.305 59.219 58.000 -0.144 0.000 1.303 285 F CB -0.787 38.000 39.000 -0.355 0.000 1.024 285 F HN -0.162 nan 8.300 nan 0.000 0.494 286 F N 0.928 120.824 119.950 -0.090 0.000 2.660 286 F HA 0.096 4.624 4.527 0.000 0.000 0.302 286 F C 2.219 177.826 175.800 -0.323 0.000 1.103 286 F CA 0.146 57.934 58.000 -0.355 0.000 1.340 286 F CB -0.942 37.876 39.000 -0.302 0.000 1.048 286 F HN 0.140 nan 8.300 nan 0.000 0.551 287 Q N 0.517 120.274 119.800 -0.071 0.000 2.084 287 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 287 Q C 0.319 176.252 176.000 -0.111 0.000 0.978 287 Q CA 1.926 57.686 55.803 -0.070 0.000 0.844 287 Q CB -0.709 28.005 28.738 -0.041 0.000 0.898 287 Q HN 0.397 nan 8.270 nan 0.000 0.426 288 D N 1.141 121.458 120.400 -0.138 0.000 2.460 288 D HA 0.105 4.745 4.640 0.000 0.000 0.229 288 D C 0.165 176.364 176.300 -0.169 0.000 1.170 288 D CA -0.458 53.463 54.000 -0.131 0.000 0.827 288 D CB 0.162 40.901 40.800 -0.102 0.000 0.973 288 D HN 0.088 nan 8.370 nan 0.000 0.496 289 V N 1.580 121.357 119.914 -0.230 0.000 2.540 289 V HA 0.246 4.367 4.120 0.000 0.000 0.297 289 V C 0.368 176.356 176.094 -0.178 0.000 1.024 289 V CA 0.662 62.805 62.300 -0.261 0.000 1.105 289 V CB 0.319 31.841 31.823 -0.501 0.000 0.938 289 V HN 0.569 nan 8.190 nan 0.000 0.482 290 T N 3.568 118.048 114.554 -0.123 0.000 2.807 290 T HA 0.521 4.871 4.350 0.000 0.000 0.277 290 T C -0.392 174.282 174.700 -0.043 0.000 1.006 290 T CA -0.895 61.161 62.100 -0.073 0.000 1.006 290 T CB 1.580 70.411 68.868 -0.061 0.000 1.274 290 T HN 0.597 nan 8.240 nan 0.000 0.569 291 K N 1.983 122.369 120.400 -0.024 0.000 2.562 291 K HA 0.418 4.738 4.320 0.000 0.000 0.206 291 K C -2.634 173.951 176.600 -0.025 0.000 1.033 291 K CA -1.759 54.523 56.287 -0.008 0.000 1.029 291 K CB 0.407 32.917 32.500 0.017 0.000 1.393 291 K HN 0.438 nan 8.250 nan 0.000 0.539 292 P HA 0.080 nan 4.420 nan 0.000 0.274 292 P C -0.770 176.498 177.300 -0.053 0.000 1.231 292 P CA -0.617 62.452 63.100 -0.051 0.000 0.790 292 P CB 0.936 32.596 31.700 -0.066 0.000 0.951 293 V N 4.223 124.120 119.914 -0.028 0.000 2.432 293 V HA 0.267 4.387 4.120 0.000 0.000 0.275 293 V C -1.656 174.435 176.094 -0.005 0.000 1.043 293 V CA -1.309 60.979 62.300 -0.020 0.000 0.925 293 V CB 0.622 32.440 31.823 -0.007 0.000 0.985 293 V HN 0.664 nan 8.190 nan 0.000 0.466 294 P HA 0.139 nan 4.420 nan 0.000 0.274 294 P C -0.772 176.606 177.300 0.130 0.000 1.237 294 P CA -0.286 62.843 63.100 0.049 0.000 0.793 294 P CB 0.428 32.043 31.700 -0.141 0.000 0.977 295 H N 2.057 121.225 119.070 0.163 0.000 2.864 295 H HA 0.482 5.038 4.556 0.000 0.000 0.281 295 H C -0.732 174.691 175.328 0.159 0.000 1.093 295 H CA 0.037 56.161 56.048 0.127 0.000 1.453 295 H CB -0.432 29.398 29.762 0.112 0.000 1.462 295 H HN 0.227 nan 8.280 nan 0.000 0.480 296 L N 0.000 121.057 121.223 -0.276 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.681 54.840 -0.265 0.000 0.813 296 L CB 0.000 41.914 42.059 -0.242 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502