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 2p9w_1_A DATA FIRST_RESID 23 DATA SEQUENCE ALPDQIDVKV KNLTPEDTIY DRTRQVFYQS NLYKGRIEVY NPKTQSHFNV DATA SEQUENCE VIDGASSNGD GEQQMSGLSL LTHDNSKRLF AVMKNAKSFN FADQSSHGAS DATA SEQUENCE SFHSFNLPLS ENSKPVWSVN FEKVQDEFEK KAGKRPFGVV QSAQDRDGNS DATA SEQUENCE YVAFALGMPA IARVSADGKT VSTFAWESGN GGQRPGYSGI TFDPHSNKLI DATA SEQUENCE AFGGPRALTA FDVSKPYAWP EPVKINGDFG TLSGTEKIVT VPVGNESVLV DATA SEQUENCE GARAPYAISF RSWDNWKSAN IKKTKRSELQ NSGFTAVADY YQGSEQGLYA DATA SEQUENCE VSAFFDNGAH GGRSDYPLYK LDNSIQNFHH HXHH 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.637 177.584 0.088 0.000 1.274 23 A CA 0.000 52.072 52.037 0.058 0.000 0.836 23 A CB 0.000 19.029 19.000 0.048 0.000 0.831 24 L N 2.222 123.512 121.223 0.112 0.000 2.417 24 L HA 0.436 4.774 4.340 -0.003 0.000 0.268 24 L C -1.583 175.403 176.870 0.193 0.000 1.158 24 L CA -1.553 53.404 54.840 0.194 0.000 0.819 24 L CB 0.700 42.917 42.059 0.264 0.000 1.112 24 L HN 0.614 nan 8.230 nan 0.000 0.458 25 P HA 0.042 nan 4.420 nan 0.000 0.275 25 P C -0.270 177.159 177.300 0.215 0.000 1.228 25 P CA -0.325 62.875 63.100 0.168 0.000 0.786 25 P CB 1.118 32.886 31.700 0.113 0.000 0.927 26 D N 0.711 121.191 120.400 0.133 0.000 2.178 26 D HA -0.134 4.504 4.640 -0.003 0.000 0.201 26 D C 0.564 176.971 176.300 0.179 0.000 0.980 26 D CA 1.416 55.488 54.000 0.119 0.000 0.842 26 D CB 0.391 41.243 40.800 0.087 0.000 0.948 26 D HN 0.591 nan 8.370 nan 0.000 0.472 27 Q N -0.701 119.180 119.800 0.134 0.000 2.377 27 Q HA 0.444 4.782 4.340 -0.003 0.000 0.279 27 Q C -1.385 174.574 176.000 -0.068 0.000 1.049 27 Q CA -0.862 54.953 55.803 0.019 0.000 0.825 27 Q CB 1.510 30.148 28.738 -0.167 0.000 1.401 27 Q HN 0.042 nan 8.270 nan 0.000 0.404 28 I N 2.241 122.690 120.570 -0.202 0.000 2.359 28 I HA 0.237 4.405 4.170 -0.003 0.000 0.284 28 I C -0.939 175.006 176.117 -0.287 0.000 1.018 28 I CA -0.698 60.437 61.300 -0.275 0.000 1.173 28 I CB 1.437 39.145 38.000 -0.486 0.000 1.326 28 I HN 0.656 nan 8.210 nan 0.000 0.462 29 D N 6.878 127.155 120.400 -0.204 0.000 2.411 29 D HA 0.180 4.819 4.640 -0.003 0.000 0.225 29 D C -0.436 175.727 176.300 -0.228 0.000 1.156 29 D CA -0.203 53.666 54.000 -0.219 0.000 0.874 29 D CB 1.153 41.856 40.800 -0.160 0.000 1.034 29 D HN 0.095 nan 8.370 nan 0.000 0.502 30 V N 5.701 125.397 119.914 -0.364 0.000 2.405 30 V HA 0.114 4.232 4.120 -0.003 0.000 0.264 30 V C 0.770 176.679 176.094 -0.308 0.000 1.048 30 V CA -0.208 61.727 62.300 -0.608 0.000 0.966 30 V CB 0.478 31.805 31.823 -0.826 0.000 1.015 30 V HN 0.373 nan 8.190 nan 0.000 0.477 31 K N 4.554 124.834 120.400 -0.200 0.000 2.319 31 K HA 0.491 4.809 4.320 -0.003 0.000 0.237 31 K C -0.969 175.574 176.600 -0.094 0.000 1.113 31 K CA -0.177 56.064 56.287 -0.077 0.000 1.072 31 K CB 1.029 33.523 32.500 -0.010 0.000 1.734 31 K HN 0.473 nan 8.250 nan 0.000 0.429 32 V N 2.535 122.361 119.914 -0.146 0.000 2.531 32 V HA 0.208 4.326 4.120 -0.003 0.000 0.301 32 V C -0.131 175.942 176.094 -0.035 0.000 1.034 32 V CA -1.076 61.084 62.300 -0.233 0.000 0.865 32 V CB 1.756 33.282 31.823 -0.495 0.000 0.995 32 V HN 0.484 nan 8.190 nan 0.000 0.424 33 K N 4.165 124.570 120.400 0.009 0.000 2.368 33 K HA 0.161 4.479 4.320 -0.003 0.000 0.282 33 K C 0.532 177.172 176.600 0.066 0.000 1.035 33 K CA 0.032 56.365 56.287 0.076 0.000 0.973 33 K CB 0.157 32.693 32.500 0.061 0.000 0.957 33 K HN 0.744 nan 8.250 nan 0.000 0.474 34 N N 2.539 121.336 118.700 0.161 0.000 2.727 34 N HA -0.230 4.508 4.740 -0.003 0.000 0.249 34 N C 0.340 175.816 175.510 -0.057 0.000 1.048 34 N CA 0.688 53.798 53.050 0.100 0.000 0.714 34 N CB -0.991 37.513 38.487 0.027 0.000 0.959 34 N HN 0.566 nan 8.380 nan 0.000 0.544 35 L N 0.694 121.701 121.223 -0.360 0.000 2.044 35 L HA 0.013 4.351 4.340 -0.003 0.000 0.205 35 L C 0.547 177.169 176.870 -0.414 0.000 1.075 35 L CA 2.297 56.806 54.840 -0.552 0.000 0.747 35 L CB -0.601 40.878 42.059 -0.967 0.000 0.903 35 L HN 0.401 nan 8.230 nan 0.000 0.435 36 T N 1.179 115.451 114.554 -0.469 0.000 3.429 36 T HA -0.083 4.265 4.350 -0.003 0.000 0.417 36 T C -2.439 172.117 174.700 -0.240 0.000 0.767 36 T CA 0.494 62.494 62.100 -0.168 0.000 2.141 36 T CB -1.720 67.195 68.868 0.079 0.000 1.699 36 T HN 0.410 nan 8.240 nan 0.000 0.685 37 P HA 0.241 nan 4.420 nan 0.000 0.260 37 P C 0.777 177.986 177.300 -0.151 0.000 1.651 37 P CA -0.163 62.810 63.100 -0.212 0.000 1.139 37 P CB 0.743 32.304 31.700 -0.233 0.000 1.756 38 E N 1.932 122.065 120.200 -0.111 0.000 2.153 38 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 38 E C 0.146 176.747 176.600 0.002 0.000 0.988 38 E CA 1.053 57.432 56.400 -0.035 0.000 0.811 38 E CB 0.220 29.944 29.700 0.041 0.000 0.746 38 E HN 0.274 nan 8.360 nan 0.000 0.466 39 D N -1.482 118.920 120.400 0.003 0.000 2.523 39 D HA 0.415 5.053 4.640 -0.003 0.000 0.236 39 D C -1.508 174.816 176.300 0.041 0.000 1.094 39 D CA -0.491 53.535 54.000 0.043 0.000 0.942 39 D CB 2.354 43.196 40.800 0.071 0.000 1.447 39 D HN -0.097 nan 8.370 nan 0.000 0.479 40 T N 1.185 115.792 114.554 0.088 0.000 3.193 40 T HA 0.537 4.886 4.350 -0.003 0.000 0.332 40 T C -0.840 173.996 174.700 0.227 0.000 1.208 40 T CA -0.593 61.579 62.100 0.121 0.000 1.080 40 T CB 0.599 69.472 68.868 0.008 0.000 1.180 40 T HN 0.398 nan 8.240 nan 0.000 0.469 41 I N -0.046 120.711 120.570 0.310 0.000 2.730 41 I HA 0.765 4.933 4.170 -0.003 0.000 0.298 41 I C -1.665 174.676 176.117 0.373 0.000 1.089 41 I CA -1.350 60.154 61.300 0.340 0.000 1.041 41 I CB 2.089 40.257 38.000 0.279 0.000 1.235 41 I HN 0.553 nan 8.210 nan 0.000 0.423 42 Y N 3.119 123.497 120.300 0.130 0.000 2.342 42 Y HA 0.447 4.986 4.550 -0.019 0.000 0.334 42 Y C -0.641 175.133 175.900 -0.211 0.000 1.067 42 Y CA -0.398 57.582 58.100 -0.200 0.000 1.128 42 Y CB 1.304 39.630 38.460 -0.223 0.000 1.200 42 Y HN 0.628 nan 8.280 nan 0.000 0.464 43 D N 5.830 125.666 120.400 -0.941 0.000 2.454 43 D HA 0.172 4.810 4.640 -0.003 0.000 0.225 43 D C 0.985 176.669 176.300 -1.026 0.000 1.081 43 D CA -0.189 53.374 54.000 -0.729 0.000 0.864 43 D CB 0.656 41.145 40.800 -0.517 0.000 1.040 43 D HN 0.842 nan 8.370 nan 0.000 0.517 44 R N 2.106 122.166 120.500 -0.734 0.000 2.091 44 R HA -0.125 4.213 4.340 -0.003 0.000 0.238 44 R C 1.209 177.267 176.300 -0.402 0.000 1.136 44 R CA 1.666 57.441 56.100 -0.542 0.000 0.959 44 R CB 0.127 30.158 30.300 -0.449 0.000 0.856 44 R HN 0.333 nan 8.270 nan 0.000 0.437 45 T N 0.433 114.794 114.554 -0.321 0.000 2.746 45 T HA -0.075 4.273 4.350 -0.003 0.000 0.267 45 T C 1.597 176.180 174.700 -0.194 0.000 1.039 45 T CA 1.355 63.333 62.100 -0.203 0.000 1.142 45 T CB -0.078 68.706 68.868 -0.139 0.000 0.866 45 T HN 0.380 nan 8.240 nan 0.000 0.444 46 R N 0.509 120.861 120.500 -0.247 0.000 2.312 46 R HA 0.206 4.544 4.340 -0.003 0.000 0.205 46 R C 0.264 176.419 176.300 -0.242 0.000 0.904 46 R CA -0.005 55.980 56.100 -0.193 0.000 1.052 46 R CB 0.158 30.384 30.300 -0.123 0.000 1.014 46 R HN 0.426 nan 8.270 nan 0.000 0.503 47 Q N 0.071 119.642 119.800 -0.382 0.000 2.468 47 Q HA -0.132 4.207 4.340 -0.003 0.000 0.289 47 Q C -0.744 175.129 176.000 -0.212 0.000 1.299 47 Q CA 0.762 56.409 55.803 -0.259 0.000 0.838 47 Q CB -1.800 26.898 28.738 -0.067 0.000 1.195 47 Q HN 0.309 nan 8.270 nan 0.000 0.456 48 V N -4.108 115.524 119.914 -0.471 0.000 3.007 48 V HA 0.818 4.936 4.120 -0.003 0.000 0.311 48 V C -0.422 175.347 176.094 -0.543 0.000 1.120 48 V CA -1.179 60.912 62.300 -0.348 0.000 0.980 48 V CB 1.716 33.353 31.823 -0.310 0.000 1.033 48 V HN 0.116 nan 8.190 nan 0.000 0.429 49 F N 1.884 121.774 119.950 -0.100 0.000 2.399 49 F HA 0.720 5.250 4.527 0.006 0.000 0.334 49 F C -0.362 175.259 175.800 -0.299 0.000 1.097 49 F CA -0.324 57.605 58.000 -0.118 0.000 1.076 49 F CB 1.299 40.349 39.000 0.085 0.000 1.162 49 F HN 0.481 nan 8.300 nan 0.000 0.495 50 Y N 1.680 122.088 120.300 0.179 0.000 2.328 50 Y HA 0.483 5.034 4.550 0.002 0.000 0.337 50 Y C -0.137 175.795 175.900 0.052 0.000 1.008 50 Y CA -1.086 57.035 58.100 0.035 0.000 1.129 50 Y CB 0.847 39.288 38.460 -0.031 0.000 1.185 50 Y HN 0.465 nan 8.280 nan 0.000 0.476 51 Q N 1.169 121.038 119.800 0.115 0.000 2.394 51 Q HA 0.547 4.886 4.340 -0.003 0.000 0.273 51 Q C -1.005 174.978 176.000 -0.027 0.000 1.089 51 Q CA -1.054 54.755 55.803 0.011 0.000 0.812 51 Q CB 2.482 31.168 28.738 -0.088 0.000 1.353 51 Q HN 0.556 nan 8.270 nan 0.000 0.438 52 S N 2.327 118.005 115.700 -0.036 0.000 2.411 52 S HA 0.139 4.607 4.470 -0.003 0.000 0.294 52 S C -0.106 174.442 174.600 -0.087 0.000 1.115 52 S CA -0.571 57.603 58.200 -0.044 0.000 1.071 52 S CB 0.132 63.324 63.200 -0.013 0.000 0.967 52 S HN 0.429 nan 8.310 nan 0.000 0.488 53 N N 3.546 122.195 118.700 -0.085 0.000 2.415 53 N HA 0.049 4.787 4.740 -0.003 0.000 0.250 53 N C 0.753 176.232 175.510 -0.052 0.000 1.127 53 N CA -0.296 52.701 53.050 -0.088 0.000 0.945 53 N CB 0.425 38.870 38.487 -0.069 0.000 1.196 53 N HN 0.527 nan 8.380 nan 0.000 0.499 54 L N 5.945 127.122 121.223 -0.077 0.000 1.955 54 L HA -0.152 4.186 4.340 -0.003 0.000 0.213 54 L C 1.229 178.028 176.870 -0.119 0.000 1.072 54 L CA 1.936 56.694 54.840 -0.137 0.000 0.755 54 L CB -0.793 41.108 42.059 -0.262 0.000 0.888 54 L HN 0.569 nan 8.230 nan 0.000 0.432 55 Y N -0.346 119.955 120.300 0.001 0.000 2.373 55 Y HA -0.060 4.488 4.550 -0.004 0.000 0.293 55 Y C 2.200 178.101 175.900 0.002 0.000 1.129 55 Y CA 1.139 59.239 58.100 0.001 0.000 1.226 55 Y CB -0.211 38.221 38.460 -0.046 0.000 1.000 55 Y HN 0.191 nan 8.280 nan 0.000 0.549 56 K N -0.417 120.062 120.400 0.132 0.000 2.404 56 K HA 0.196 4.514 4.320 -0.003 0.000 0.194 56 K C 0.978 177.612 176.600 0.056 0.000 1.023 56 K CA 0.538 56.878 56.287 0.088 0.000 1.094 56 K CB 0.191 32.731 32.500 0.066 0.000 0.841 56 K HN 0.304 nan 8.250 nan 0.000 0.523 57 G N 3.342 112.167 108.800 0.041 0.000 2.338 57 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.296 57 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.296 57 G C -0.235 174.670 174.900 0.008 0.000 1.040 57 G CA 0.806 45.925 45.100 0.031 0.000 1.004 57 G HN 0.482 nan 8.290 nan 0.000 0.509 58 R N -1.401 119.092 120.500 -0.011 0.000 2.817 58 R HA 0.818 5.156 4.340 -0.003 0.000 0.268 58 R C -0.665 175.595 176.300 -0.067 0.000 1.027 58 R CA -1.408 54.669 56.100 -0.037 0.000 0.928 58 R CB 1.336 31.624 30.300 -0.020 0.000 1.228 58 R HN 0.140 nan 8.270 nan 0.000 0.469 59 I N 1.063 121.563 120.570 -0.115 0.000 2.359 59 I HA 0.262 4.430 4.170 -0.003 0.000 0.294 59 I C 0.051 176.086 176.117 -0.137 0.000 0.987 59 I CA -0.641 60.571 61.300 -0.145 0.000 1.225 59 I CB 1.676 39.513 38.000 -0.270 0.000 1.366 59 I HN 0.544 nan 8.210 nan 0.000 0.466 60 E N 6.553 126.685 120.200 -0.113 0.000 2.166 60 E HA 0.414 4.762 4.350 -0.003 0.000 0.275 60 E C -1.631 174.891 176.600 -0.129 0.000 0.941 60 E CA -0.582 55.741 56.400 -0.127 0.000 0.784 60 E CB 2.145 31.777 29.700 -0.113 0.000 1.115 60 E HN 0.326 nan 8.360 nan 0.000 0.399 61 V N 6.022 125.757 119.914 -0.297 0.000 2.334 61 V HA 0.237 4.355 4.120 -0.003 0.000 0.281 61 V C -0.863 175.164 176.094 -0.112 0.000 1.016 61 V CA -0.803 61.316 62.300 -0.301 0.000 0.832 61 V CB 0.647 31.988 31.823 -0.803 0.000 0.999 61 V HN 0.557 nan 8.190 nan 0.000 0.439 62 Y N 4.753 125.014 120.300 -0.064 0.000 2.341 62 Y HA 0.495 5.047 4.550 0.004 0.000 0.338 62 Y C 0.096 176.057 175.900 0.102 0.000 0.965 62 Y CA -0.899 57.229 58.100 0.047 0.000 1.108 62 Y CB 1.521 40.006 38.460 0.042 0.000 1.180 62 Y HN 0.645 nan 8.280 nan 0.000 0.458 63 N N 8.296 126.735 118.700 -0.434 0.000 2.462 63 N HA 0.240 4.978 4.740 -0.003 0.000 0.242 63 N C -2.237 172.945 175.510 -0.546 0.000 1.010 63 N CA -2.122 50.740 53.050 -0.314 0.000 0.939 63 N CB 1.839 40.227 38.487 -0.166 0.000 1.127 63 N HN 0.437 nan 8.380 nan 0.000 0.509 64 P HA -0.058 nan 4.420 nan 0.000 0.229 64 P C 0.986 178.284 177.300 -0.004 0.000 1.160 64 P CA 0.803 63.885 63.100 -0.030 0.000 0.777 64 P CB 0.671 32.535 31.700 0.273 0.000 0.814 65 K N 0.573 120.973 120.400 0.001 0.000 2.076 65 K HA -0.055 4.263 4.320 -0.003 0.000 0.204 65 K C 1.893 178.481 176.600 -0.020 0.000 1.051 65 K CA 1.959 58.257 56.287 0.018 0.000 0.949 65 K CB -0.181 32.336 32.500 0.028 0.000 0.726 65 K HN 0.141 nan 8.250 nan 0.000 0.443 66 T N -2.625 111.889 114.554 -0.066 0.000 3.037 66 T HA 0.078 4.426 4.350 -0.003 0.000 0.252 66 T C 0.511 175.168 174.700 -0.070 0.000 1.073 66 T CA 0.243 62.310 62.100 -0.055 0.000 1.091 66 T CB 0.127 68.965 68.868 -0.050 0.000 0.935 66 T HN 0.377 nan 8.240 nan 0.000 0.488 67 Q N 0.961 120.656 119.800 -0.176 0.000 2.424 67 Q HA -0.173 4.165 4.340 -0.003 0.000 0.234 67 Q C 0.101 176.065 176.000 -0.061 0.000 0.748 67 Q CA 0.621 56.323 55.803 -0.170 0.000 1.286 67 Q CB -2.553 26.228 28.738 0.072 0.000 1.494 67 Q HN 0.853 nan 8.270 nan 0.000 0.683 68 S N 0.522 116.158 115.700 -0.107 0.000 2.580 68 S HA 0.525 4.993 4.470 -0.003 0.000 0.274 68 S C -0.208 174.424 174.600 0.053 0.000 1.329 68 S CA 0.005 58.191 58.200 -0.024 0.000 1.036 68 S CB 0.830 64.018 63.200 -0.019 0.000 0.919 68 S HN 0.419 nan 8.310 nan 0.000 0.515 69 H N -0.539 118.589 119.070 0.098 0.000 2.980 69 H HA 0.801 5.354 4.556 -0.005 0.000 0.367 69 H C -0.839 174.611 175.328 0.203 0.000 1.206 69 H CA -1.302 54.818 56.048 0.120 0.000 1.126 69 H CB 0.899 30.773 29.762 0.185 0.000 1.838 69 H HN 0.740 nan 8.280 nan 0.000 0.552 70 F N -0.421 119.607 119.950 0.130 0.000 2.715 70 F HA 0.575 5.097 4.527 -0.008 0.000 0.318 70 F C -1.610 174.251 175.800 0.101 0.000 1.141 70 F CA -1.154 56.885 58.000 0.065 0.000 0.950 70 F CB 1.630 40.630 39.000 0.001 0.000 1.374 70 F HN 0.919 nan 8.300 nan 0.000 0.477 71 N N -0.091 118.738 118.700 0.215 0.000 2.312 71 N HA 0.646 5.384 4.740 -0.003 0.000 0.296 71 N C -2.162 173.432 175.510 0.140 0.000 1.193 71 N CA -0.812 52.271 53.050 0.055 0.000 0.773 71 N CB 2.642 41.156 38.487 0.044 0.000 1.435 71 N HN 0.566 nan 8.380 nan 0.000 0.484 72 V N 1.190 121.104 119.914 -0.000 0.000 2.376 72 V HA 0.246 4.365 4.120 -0.003 0.000 0.287 72 V C 0.458 176.524 176.094 -0.046 0.000 1.015 72 V CA -0.856 61.428 62.300 -0.026 0.000 0.834 72 V CB 1.053 32.763 31.823 -0.188 0.000 1.001 72 V HN 0.601 nan 8.190 nan 0.000 0.428 73 V N 3.825 123.743 119.914 0.007 0.000 2.785 73 V HA 0.633 4.752 4.120 -0.003 0.000 0.300 73 V C -0.181 175.923 176.094 0.017 0.000 1.062 73 V CA -0.441 61.864 62.300 0.008 0.000 1.029 73 V CB 1.566 33.402 31.823 0.022 0.000 1.024 73 V HN 0.649 nan 8.190 nan 0.000 0.477 74 I N 2.797 123.361 120.570 -0.011 0.000 2.382 74 I HA 0.355 4.524 4.170 -0.003 0.000 0.285 74 I C -0.522 175.575 176.117 -0.033 0.000 1.007 74 I CA -0.476 60.794 61.300 -0.049 0.000 1.142 74 I CB 1.323 39.206 38.000 -0.194 0.000 1.289 74 I HN 0.664 nan 8.210 nan 0.000 0.453 75 D N 5.785 126.175 120.400 -0.015 0.000 2.417 75 D HA 0.200 4.838 4.640 -0.003 0.000 0.250 75 D C 1.164 177.471 176.300 0.011 0.000 1.166 75 D CA 0.917 54.919 54.000 0.003 0.000 0.881 75 D CB 1.547 42.350 40.800 0.006 0.000 1.164 75 D HN 0.952 nan 8.370 nan 0.000 0.467 76 G N 1.755 110.569 108.800 0.022 0.000 2.195 76 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.246 76 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.246 76 G C 0.789 175.717 174.900 0.046 0.000 0.984 76 G CA 0.577 45.698 45.100 0.035 0.000 0.633 76 G HN 0.710 nan 8.290 nan 0.000 0.525 77 A N -0.405 122.436 122.820 0.036 0.000 1.975 77 A HA 0.739 5.058 4.320 -0.003 0.000 0.197 77 A C 1.452 179.062 177.584 0.044 0.000 1.537 77 A CA 1.616 53.683 52.037 0.050 0.000 0.972 77 A CB 0.023 19.052 19.000 0.047 0.000 1.019 77 A HN 0.936 nan 8.150 nan 0.000 0.488 78 S N 0.806 116.520 115.700 0.025 0.000 2.584 78 S HA 0.485 4.954 4.470 -0.003 0.000 0.270 78 S C 0.411 175.041 174.600 0.049 0.000 1.346 78 S CA 0.326 58.545 58.200 0.033 0.000 1.018 78 S CB 0.749 63.961 63.200 0.020 0.000 0.899 78 S HN 1.005 nan 8.310 nan 0.000 0.542 79 S N 0.388 116.125 115.700 0.061 0.000 2.752 79 S HA 0.393 4.861 4.470 -0.003 0.000 0.284 79 S C -0.512 174.139 174.600 0.085 0.000 1.189 79 S CA -1.074 57.170 58.200 0.074 0.000 0.835 79 S CB 0.673 63.926 63.200 0.089 0.000 1.192 79 S HN 0.578 nan 8.310 nan 0.000 0.506 80 N N -0.071 118.689 118.700 0.099 0.000 2.314 80 N HA 0.430 5.168 4.740 -0.003 0.000 0.200 80 N C 0.881 176.506 175.510 0.191 0.000 1.135 80 N CA 0.318 53.445 53.050 0.127 0.000 0.835 80 N CB 0.495 39.045 38.487 0.107 0.000 0.989 80 N HN 1.024 nan 8.380 nan 0.000 0.478 81 G N 0.625 109.520 108.800 0.159 0.000 2.318 81 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.172 81 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.172 81 G C 0.084 175.085 174.900 0.170 0.000 1.002 81 G CA -0.267 44.913 45.100 0.132 0.000 0.697 81 G HN 0.343 nan 8.290 nan 0.000 0.483 82 D N 0.574 121.075 120.400 0.168 0.000 2.599 82 D HA 0.423 5.061 4.640 -0.003 0.000 0.249 82 D C 1.332 177.712 176.300 0.132 0.000 1.313 82 D CA 0.728 54.820 54.000 0.154 0.000 0.815 82 D CB -0.094 40.781 40.800 0.125 0.000 1.077 82 D HN 0.525 nan 8.370 nan 0.000 0.492 83 G N 0.195 109.074 108.800 0.131 0.000 2.594 83 G HA2 0.032 3.990 3.960 -0.003 0.000 0.243 83 G HA3 0.032 3.990 3.960 -0.003 0.000 0.243 83 G C 0.739 175.703 174.900 0.107 0.000 1.229 83 G CA -0.356 44.807 45.100 0.106 0.000 0.843 83 G HN 0.248 nan 8.290 nan 0.000 0.578 84 E N -0.268 119.988 120.200 0.093 0.000 2.268 84 E HA -0.063 4.285 4.350 -0.003 0.000 0.195 84 E C 0.633 177.293 176.600 0.101 0.000 0.995 84 E CA 0.712 57.168 56.400 0.093 0.000 0.836 84 E CB 0.070 29.820 29.700 0.084 0.000 0.763 84 E HN 0.590 nan 8.360 nan 0.000 0.491 85 Q N 0.345 120.207 119.800 0.103 0.000 2.345 85 Q HA 0.374 4.712 4.340 -0.003 0.000 0.268 85 Q C -1.039 175.015 176.000 0.091 0.000 1.054 85 Q CA -0.536 55.334 55.803 0.111 0.000 0.835 85 Q CB 2.243 31.061 28.738 0.133 0.000 1.339 85 Q HN 0.059 nan 8.270 nan 0.000 0.447 86 Q N 1.132 120.979 119.800 0.078 0.000 2.397 86 Q HA 0.453 4.791 4.340 -0.003 0.000 0.275 86 Q C -1.216 174.810 176.000 0.043 0.000 1.090 86 Q CA -1.028 54.793 55.803 0.031 0.000 0.809 86 Q CB 2.477 31.194 28.738 -0.035 0.000 1.362 86 Q HN 0.458 nan 8.270 nan 0.000 0.431 87 M N 1.944 121.556 119.600 0.020 0.000 2.194 87 M HA 0.082 4.560 4.480 -0.003 0.000 0.347 87 M C 0.165 176.479 176.300 0.024 0.000 1.439 87 M CA 0.561 55.884 55.300 0.038 0.000 1.131 87 M CB 0.504 33.112 32.600 0.012 0.000 1.733 87 M HN 0.757 nan 8.290 nan 0.000 0.467 88 S N 2.419 118.153 115.700 0.057 0.000 2.691 88 S HA 0.520 4.989 4.470 -0.003 0.000 0.241 88 S C 0.749 175.380 174.600 0.051 0.000 1.077 88 S CA 0.114 58.332 58.200 0.029 0.000 0.900 88 S CB -0.147 63.059 63.200 0.010 0.000 0.805 88 S HN 0.728 nan 8.310 nan 0.000 0.529 89 G N 0.944 109.804 108.800 0.100 0.000 2.571 89 G HA2 0.712 4.670 3.960 -0.003 0.000 0.304 89 G HA3 0.712 4.670 3.960 -0.003 0.000 0.304 89 G C -1.602 173.394 174.900 0.159 0.000 1.314 89 G CA -0.837 44.335 45.100 0.120 0.000 0.975 89 G HN 0.330 nan 8.290 nan 0.000 0.485 90 L N 0.921 122.235 121.223 0.153 0.000 2.370 90 L HA 0.810 5.148 4.340 -0.003 0.000 0.266 90 L C 0.107 177.094 176.870 0.196 0.000 1.002 90 L CA -0.877 54.061 54.840 0.164 0.000 0.818 90 L CB 2.585 44.722 42.059 0.129 0.000 1.325 90 L HN 0.770 nan 8.230 nan 0.000 0.418 91 S N 1.466 117.303 115.700 0.228 0.000 2.570 91 S HA 0.718 5.186 4.470 -0.003 0.000 0.270 91 S C -1.206 173.559 174.600 0.274 0.000 1.149 91 S CA -0.974 57.371 58.200 0.243 0.000 0.837 91 S CB 1.538 64.878 63.200 0.233 0.000 1.124 91 S HN 0.441 nan 8.310 nan 0.000 0.465 92 L N 2.207 123.573 121.223 0.239 0.000 2.322 92 L HA 0.463 4.801 4.340 -0.003 0.000 0.279 92 L C 1.175 178.199 176.870 0.256 0.000 1.036 92 L CA -1.015 53.958 54.840 0.222 0.000 0.807 92 L CB 1.235 43.385 42.059 0.151 0.000 1.226 92 L HN 0.747 nan 8.230 nan 0.000 0.433 93 L N 1.887 123.293 121.223 0.305 0.000 2.012 93 L HA -0.067 4.271 4.340 -0.003 0.000 0.210 93 L C 1.039 178.001 176.870 0.153 0.000 1.073 93 L CA 1.970 56.966 54.840 0.260 0.000 0.748 93 L CB -0.221 42.008 42.059 0.284 0.000 0.891 93 L HN 0.895 nan 8.230 nan 0.000 0.431 94 T N -5.915 108.724 114.554 0.142 0.000 2.896 94 T HA 0.193 4.541 4.350 -0.003 0.000 0.297 94 T C 0.844 175.633 174.700 0.149 0.000 1.108 94 T CA -0.297 61.889 62.100 0.143 0.000 1.004 94 T CB 0.803 69.738 68.868 0.112 0.000 1.159 94 T HN 0.223 nan 8.240 nan 0.000 0.499 95 H N 0.735 119.855 119.070 0.083 0.000 2.321 95 H HA 0.010 4.563 4.556 -0.005 0.000 0.300 95 H C -0.367 174.977 175.328 0.027 0.000 1.087 95 H CA 1.560 57.654 56.048 0.076 0.000 1.319 95 H CB 0.165 29.977 29.762 0.085 0.000 1.379 95 H HN 0.615 nan 8.280 nan 0.000 0.501 96 D N 0.047 120.533 120.400 0.144 0.000 2.198 96 D HA 0.107 4.745 4.640 -0.003 0.000 0.247 96 D C 0.024 176.332 176.300 0.014 0.000 1.010 96 D CA -0.470 53.556 54.000 0.044 0.000 0.880 96 D CB 0.947 41.792 40.800 0.075 0.000 1.209 96 D HN 0.229 nan 8.370 nan 0.000 0.451 97 N N -0.340 118.345 118.700 -0.025 0.000 2.727 97 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 97 N C -0.547 174.963 175.510 0.001 0.000 1.048 97 N CA 0.481 53.522 53.050 -0.016 0.000 0.714 97 N CB -0.739 37.746 38.487 -0.004 0.000 0.959 97 N HN 0.206 nan 8.380 nan 0.000 0.544 98 S N -0.290 115.410 115.700 -0.000 0.000 2.537 98 S HA 0.073 4.541 4.470 -0.003 0.000 0.286 98 S C 1.308 175.913 174.600 0.007 0.000 1.299 98 S CA -0.057 58.158 58.200 0.024 0.000 1.067 98 S CB 0.671 63.894 63.200 0.038 0.000 0.864 98 S HN 0.246 nan 8.310 nan 0.000 0.494 99 K N 3.207 123.615 120.400 0.014 0.000 2.305 99 K HA 0.157 4.475 4.320 -0.003 0.000 0.199 99 K C 0.636 177.199 176.600 -0.061 0.000 1.047 99 K CA 0.663 56.942 56.287 -0.014 0.000 0.976 99 K CB 0.220 32.722 32.500 0.003 0.000 0.765 99 K HN 0.490 nan 8.250 nan 0.000 0.474 100 R N 0.227 120.687 120.500 -0.067 0.000 2.774 100 R HA 0.402 4.741 4.340 -0.003 0.000 0.272 100 R C -1.715 174.437 176.300 -0.247 0.000 1.000 100 R CA -0.986 54.974 56.100 -0.233 0.000 0.906 100 R CB 1.641 31.727 30.300 -0.356 0.000 1.227 100 R HN -0.127 nan 8.270 nan 0.000 0.468 101 L N 1.427 122.366 121.223 -0.474 0.000 2.362 101 L HA 0.622 4.960 4.340 -0.003 0.000 0.271 101 L C -1.696 174.786 176.870 -0.647 0.000 1.002 101 L CA -0.363 54.250 54.840 -0.378 0.000 0.818 101 L CB 1.578 43.365 42.059 -0.452 0.000 1.298 101 L HN 0.480 nan 8.230 nan 0.000 0.420 102 F N 3.533 123.427 119.950 -0.093 0.000 2.507 102 F HA 0.800 5.325 4.527 -0.004 0.000 0.325 102 F C 0.160 175.939 175.800 -0.035 0.000 1.116 102 F CA -0.566 57.337 58.000 -0.162 0.000 0.930 102 F CB 2.147 41.115 39.000 -0.053 0.000 1.146 102 F HN 0.606 nan 8.300 nan 0.000 0.447 103 A N 2.899 125.755 122.820 0.059 0.000 2.319 103 A HA 0.754 5.072 4.320 -0.003 0.000 0.310 103 A C -1.221 176.576 177.584 0.355 0.000 1.152 103 A CA -0.697 51.458 52.037 0.197 0.000 0.783 103 A CB 0.850 19.967 19.000 0.195 0.000 1.184 103 A HN 0.530 nan 8.150 nan 0.000 0.474 104 V N 3.895 124.065 119.914 0.427 0.000 2.465 104 V HA 0.417 4.535 4.120 -0.003 0.000 0.279 104 V C 0.157 176.442 176.094 0.318 0.000 1.045 104 V CA 0.122 62.702 62.300 0.466 0.000 0.938 104 V CB 0.986 32.997 31.823 0.313 0.000 0.986 104 V HN 0.902 nan 8.190 nan 0.000 0.467 105 M N 6.053 125.862 119.600 0.347 0.000 2.190 105 M HA 0.471 4.949 4.480 -0.003 0.000 0.312 105 M C -0.286 176.151 176.300 0.227 0.000 0.990 105 M CA -0.646 54.808 55.300 0.257 0.000 0.927 105 M CB 1.930 34.703 32.600 0.289 0.000 1.571 105 M HN 0.706 nan 8.290 nan 0.000 0.427 106 K N 1.861 122.356 120.400 0.157 0.000 2.090 106 K HA 0.389 4.707 4.320 -0.003 0.000 0.249 106 K C -0.389 176.303 176.600 0.153 0.000 0.995 106 K CA -0.832 55.546 56.287 0.151 0.000 0.914 106 K CB 1.275 33.865 32.500 0.150 0.000 1.057 106 K HN 0.584 nan 8.250 nan 0.000 0.462 107 N N 0.295 119.092 118.700 0.163 0.000 2.518 107 N HA -0.009 4.729 4.740 -0.003 0.000 0.266 107 N C 0.666 176.251 175.510 0.125 0.000 1.196 107 N CA 0.207 53.341 53.050 0.140 0.000 0.947 107 N CB 1.382 39.950 38.487 0.135 0.000 1.098 107 N HN 0.747 nan 8.380 nan 0.000 0.450 108 A N 4.213 127.094 122.820 0.102 0.000 2.070 108 A HA -0.116 4.202 4.320 -0.003 0.000 0.220 108 A C 1.688 179.319 177.584 0.078 0.000 1.159 108 A CA 1.308 53.398 52.037 0.088 0.000 0.656 108 A CB -0.041 19.020 19.000 0.103 0.000 0.800 108 A HN 0.774 nan 8.150 nan 0.000 0.453 109 K N -0.321 120.119 120.400 0.066 0.000 2.404 109 K HA 0.144 4.462 4.320 -0.003 0.000 0.194 109 K C 1.750 178.344 176.600 -0.009 0.000 1.023 109 K CA 0.510 56.812 56.287 0.025 0.000 1.094 109 K CB 0.226 32.737 32.500 0.019 0.000 0.841 109 K HN 0.365 nan 8.250 nan 0.000 0.523 110 S N 0.858 116.585 115.700 0.047 0.000 2.356 110 S HA -0.064 4.404 4.470 -0.003 0.000 0.223 110 S C 1.027 175.397 174.600 -0.384 0.000 1.032 110 S CA 1.248 59.464 58.200 0.027 0.000 1.005 110 S CB -0.096 63.157 63.200 0.090 0.000 0.867 110 S HN 0.253 nan 8.310 nan 0.000 0.449 111 F N 1.215 120.975 119.950 -0.317 0.000 2.684 111 F HA 0.356 4.882 4.527 -0.002 0.000 0.298 111 F C 0.676 176.072 175.800 -0.673 0.000 1.120 111 F CA -0.549 57.048 58.000 -0.671 0.000 1.332 111 F CB 0.078 38.867 39.000 -0.351 0.000 0.986 111 F HN 0.016 nan 8.300 nan 0.000 0.524 112 N N 0.745 119.253 118.700 -0.319 0.000 2.719 112 N HA 0.064 4.802 4.740 -0.003 0.000 0.243 112 N C 0.523 175.918 175.510 -0.193 0.000 1.104 112 N CA -0.081 52.876 53.050 -0.155 0.000 0.981 112 N CB -0.095 38.377 38.487 -0.025 0.000 1.290 112 N HN 0.085 nan 8.380 nan 0.000 0.513 113 F N 1.338 121.333 119.950 0.075 0.000 2.365 113 F HA 0.038 4.563 4.527 -0.003 0.000 0.300 113 F C 2.215 178.043 175.800 0.047 0.000 1.090 113 F CA 0.701 58.735 58.000 0.056 0.000 1.408 113 F CB -0.135 38.893 39.000 0.046 0.000 1.060 113 F HN 0.555 nan 8.300 nan 0.000 0.534 114 A N -1.304 121.620 122.820 0.174 0.000 2.123 114 A HA -0.045 4.273 4.320 -0.003 0.000 0.214 114 A C 0.595 178.222 177.584 0.071 0.000 1.152 114 A CA 1.320 53.425 52.037 0.113 0.000 0.728 114 A CB -0.211 18.850 19.000 0.101 0.000 0.814 114 A HN 0.226 nan 8.150 nan 0.000 0.464 115 D N -0.712 119.717 120.400 0.048 0.000 2.968 115 D HA 0.154 4.792 4.640 -0.003 0.000 0.301 115 D C -0.386 175.915 176.300 0.001 0.000 1.226 115 D CA -0.271 53.746 54.000 0.028 0.000 0.746 115 D CB -0.191 40.630 40.800 0.034 0.000 1.278 115 D HN 0.372 nan 8.370 nan 0.000 0.544 116 Q N 0.444 120.239 119.800 -0.008 0.000 2.259 116 Q HA 0.570 4.908 4.340 -0.003 0.000 0.249 116 Q C -0.989 174.968 176.000 -0.071 0.000 0.914 116 Q CA -0.378 55.396 55.803 -0.049 0.000 0.904 116 Q CB 1.270 29.991 28.738 -0.028 0.000 1.213 116 Q HN 0.221 nan 8.270 nan 0.000 0.428 117 S N 0.553 116.185 115.700 -0.113 0.000 2.549 117 S HA 0.343 4.811 4.470 -0.003 0.000 0.280 117 S C -0.156 174.191 174.600 -0.422 0.000 1.109 117 S CA -0.319 57.780 58.200 -0.168 0.000 0.905 117 S CB 1.515 64.682 63.200 -0.055 0.000 1.081 117 S HN 0.699 nan 8.310 nan 0.000 0.477 118 S N 2.237 117.575 115.700 -0.604 0.000 2.539 118 S HA 0.254 4.722 4.470 -0.003 0.000 0.221 118 S C 0.252 174.530 174.600 -0.536 0.000 0.987 118 S CA 0.040 57.613 58.200 -1.045 0.000 0.929 118 S CB -0.334 62.068 63.200 -1.330 0.000 0.832 118 S HN 0.791 nan 8.310 nan 0.000 0.492 119 H N 1.064 120.020 119.070 -0.191 0.000 2.674 119 H HA 0.473 5.027 4.556 -0.003 0.000 0.274 119 H C 1.225 176.549 175.328 -0.006 0.000 1.121 119 H CA -0.113 55.895 56.048 -0.065 0.000 1.132 119 H CB 0.292 30.014 29.762 -0.067 0.000 1.606 119 H HN 0.485 nan 8.280 nan 0.000 0.558 120 G N 0.491 109.341 108.800 0.083 0.000 2.594 120 G HA2 0.371 4.329 3.960 -0.003 0.000 0.243 120 G HA3 0.371 4.329 3.960 -0.003 0.000 0.243 120 G C 0.128 175.101 174.900 0.122 0.000 1.229 120 G CA -0.092 45.067 45.100 0.098 0.000 0.843 120 G HN 0.451 nan 8.290 nan 0.000 0.578 121 A N 0.624 123.515 122.820 0.118 0.000 2.565 121 A HA 0.493 4.812 4.320 -0.003 0.000 0.237 121 A C 0.926 178.611 177.584 0.169 0.000 1.053 121 A CA 0.812 52.929 52.037 0.133 0.000 0.755 121 A CB -0.208 18.858 19.000 0.112 0.000 0.980 121 A HN 1.966 nan 8.150 nan 0.000 0.506 122 S N 0.870 116.699 115.700 0.214 0.000 2.607 122 S HA 0.890 5.358 4.470 -0.003 0.000 0.273 122 S C -0.519 174.252 174.600 0.285 0.000 1.148 122 S CA 0.065 58.437 58.200 0.286 0.000 0.833 122 S CB 1.655 65.063 63.200 0.348 0.000 1.130 122 S HN 2.231 nan 8.310 nan 0.000 0.470 123 S N 0.496 116.385 115.700 0.315 0.000 2.643 123 S HA 0.869 5.337 4.470 -0.003 0.000 0.270 123 S C -1.742 172.967 174.600 0.182 0.000 1.166 123 S CA -0.842 57.406 58.200 0.081 0.000 0.815 123 S CB 1.350 64.610 63.200 0.101 0.000 1.139 123 S HN 1.592 nan 8.310 nan 0.000 0.472 124 F N 1.030 120.707 119.950 -0.454 0.000 2.615 124 F HA 0.642 5.167 4.527 -0.003 0.000 0.312 124 F C -1.538 173.930 175.800 -0.553 0.000 1.119 124 F CA -0.281 57.580 58.000 -0.232 0.000 0.979 124 F CB 1.796 40.830 39.000 0.057 0.000 1.266 124 F HN 0.867 nan 8.300 nan 0.000 0.444 125 H N 2.656 121.408 119.070 -0.530 0.000 2.771 125 H HA 0.404 4.958 4.556 -0.003 0.000 0.361 125 H C -1.256 173.478 175.328 -0.989 0.000 1.108 125 H CA -0.833 54.849 56.048 -0.610 0.000 1.201 125 H CB 2.259 31.804 29.762 -0.361 0.000 1.681 125 H HN 0.500 nan 8.280 nan 0.000 0.534 126 S N 2.844 117.761 115.700 -1.305 0.000 2.451 126 S HA 0.608 5.076 4.470 -0.003 0.000 0.301 126 S C -1.115 172.778 174.600 -1.178 0.000 1.116 126 S CA -0.526 56.774 58.200 -1.499 0.000 1.093 126 S CB 0.081 61.972 63.200 -2.182 0.000 1.017 126 S HN 0.368 nan 8.310 nan 0.000 0.482 127 F N 3.183 122.632 119.950 -0.835 0.000 2.532 127 F HA 0.469 4.996 4.527 -0.002 0.000 0.321 127 F C 0.642 176.143 175.800 -0.498 0.000 1.089 127 F CA -1.071 56.598 58.000 -0.552 0.000 0.926 127 F CB 1.477 40.213 39.000 -0.440 0.000 1.168 127 F HN 0.453 nan 8.300 nan 0.000 0.459 128 N N 2.732 121.331 118.700 -0.168 0.000 2.518 128 N HA 0.327 5.066 4.740 -0.003 0.000 0.266 128 N C -0.747 174.701 175.510 -0.103 0.000 1.196 128 N CA -0.012 52.954 53.050 -0.139 0.000 0.947 128 N CB 0.867 39.294 38.487 -0.100 0.000 1.098 128 N HN 0.466 nan 8.380 nan 0.000 0.450 129 L N 2.814 123.973 121.223 -0.108 0.000 2.331 129 L HA 0.495 4.833 4.340 -0.003 0.000 0.275 129 L C -1.759 175.087 176.870 -0.041 0.000 1.022 129 L CA -1.731 53.060 54.840 -0.082 0.000 0.812 129 L CB 1.537 43.548 42.059 -0.080 0.000 1.257 129 L HN 0.332 nan 8.230 nan 0.000 0.435 130 P HA 0.233 nan 4.420 nan 0.000 0.277 130 P C -0.913 176.390 177.300 0.005 0.000 1.240 130 P CA -0.455 62.651 63.100 0.011 0.000 0.798 130 P CB 1.068 32.783 31.700 0.025 0.000 0.979 131 L N 1.081 122.326 121.223 0.036 0.000 2.395 131 L HA 0.312 4.650 4.340 -0.003 0.000 0.269 131 L C 0.888 177.865 176.870 0.177 0.000 1.133 131 L CA 0.044 54.917 54.840 0.055 0.000 0.812 131 L CB 0.789 42.847 42.059 -0.002 0.000 1.125 131 L HN 0.448 nan 8.230 nan 0.000 0.452 132 S N -0.120 115.636 115.700 0.093 0.000 2.667 132 S HA 0.149 4.617 4.470 -0.003 0.000 0.292 132 S C 0.661 175.254 174.600 -0.010 0.000 1.126 132 S CA -0.719 57.430 58.200 -0.085 0.000 0.881 132 S CB 2.007 65.126 63.200 -0.133 0.000 1.132 132 S HN 0.707 nan 8.310 nan 0.000 0.492 133 E N 1.497 121.551 120.200 -0.244 0.000 2.171 133 E HA -0.229 4.119 4.350 -0.003 0.000 0.197 133 E C 1.048 177.660 176.600 0.018 0.000 0.997 133 E CA 1.537 57.926 56.400 -0.018 0.000 0.810 133 E CB -0.072 29.559 29.700 -0.114 0.000 0.738 133 E HN 0.573 nan 8.360 nan 0.000 0.467 134 N N 0.070 118.756 118.700 -0.023 0.000 2.322 134 N HA -0.014 4.724 4.740 -0.003 0.000 0.194 134 N C -0.302 175.223 175.510 0.025 0.000 1.126 134 N CA -0.023 53.026 53.050 -0.002 0.000 0.845 134 N CB 0.252 38.724 38.487 -0.025 0.000 0.976 134 N HN -0.174 nan 8.380 nan 0.000 0.475 135 S N 1.224 116.954 115.700 0.050 0.000 2.558 135 S HA 0.119 4.587 4.470 -0.003 0.000 0.288 135 S C 0.193 174.903 174.600 0.184 0.000 1.318 135 S CA 0.065 58.327 58.200 0.103 0.000 1.056 135 S CB 0.618 63.880 63.200 0.104 0.000 0.853 135 S HN 0.183 nan 8.310 nan 0.000 0.505 136 K N 2.536 123.014 120.400 0.130 0.000 2.318 136 K HA 0.504 4.823 4.320 -0.003 0.000 0.249 136 K C -2.831 173.602 176.600 -0.278 0.000 0.942 136 K CA -2.631 53.660 56.287 0.007 0.000 0.808 136 K CB 0.964 33.437 32.500 -0.045 0.000 1.189 136 K HN 0.236 nan 8.250 nan 0.000 0.428 137 P HA 0.034 nan 4.420 nan 0.000 0.268 137 P C 0.980 177.968 177.300 -0.520 0.000 1.205 137 P CA -0.243 62.261 63.100 -0.994 0.000 0.771 137 P CB 0.587 31.839 31.700 -0.747 0.000 0.858 138 V N 2.014 121.583 119.914 -0.575 0.000 2.343 138 V HA -0.078 4.040 4.120 -0.003 0.000 0.247 138 V C 0.762 176.750 176.094 -0.177 0.000 1.051 138 V CA 1.422 63.507 62.300 -0.358 0.000 1.036 138 V CB -0.814 30.756 31.823 -0.423 0.000 0.654 138 V HN 0.681 nan 8.190 nan 0.000 0.451 139 W N -2.894 118.259 121.300 -0.244 0.000 3.066 139 W HA 0.699 5.358 4.660 -0.001 0.000 0.330 139 W C -1.282 175.109 176.519 -0.213 0.000 1.253 139 W CA -0.761 56.474 57.345 -0.184 0.000 1.187 139 W CB 1.101 30.482 29.460 -0.132 0.000 1.434 139 W HN -0.173 nan 8.180 nan 0.000 0.572 140 S N 1.235 117.121 115.700 0.310 0.000 2.546 140 S HA 0.709 5.177 4.470 -0.003 0.000 0.274 140 S C -0.500 174.145 174.600 0.075 0.000 1.121 140 S CA -0.694 57.574 58.200 0.113 0.000 0.887 140 S CB 2.304 65.556 63.200 0.088 0.000 1.094 140 S HN 0.838 nan 8.310 nan 0.000 0.474 141 V N 0.112 119.989 119.914 -0.060 0.000 3.078 141 V HA 0.753 4.871 4.120 -0.003 0.000 0.311 141 V C -1.105 174.793 176.094 -0.328 0.000 1.138 141 V CA -0.914 61.286 62.300 -0.166 0.000 1.007 141 V CB 2.079 33.790 31.823 -0.187 0.000 1.045 141 V HN 0.784 nan 8.190 nan 0.000 0.432 142 N N 0.651 119.162 118.700 -0.316 0.000 2.432 142 N HA 0.609 5.347 4.740 -0.003 0.000 0.292 142 N C -0.667 174.598 175.510 -0.408 0.000 1.193 142 N CA -0.425 52.437 53.050 -0.313 0.000 0.878 142 N CB 1.933 40.369 38.487 -0.084 0.000 1.252 142 N HN 0.758 nan 8.380 nan 0.000 0.520 143 F N 0.150 120.166 119.950 0.109 0.000 2.678 143 F HA 0.230 4.755 4.527 -0.004 0.000 0.305 143 F C 2.093 177.975 175.800 0.136 0.000 1.090 143 F CA -0.232 57.864 58.000 0.160 0.000 1.272 143 F CB 0.156 39.315 39.000 0.265 0.000 1.060 143 F HN 0.581 nan 8.300 nan 0.000 0.576 144 E N 1.330 121.653 120.200 0.205 0.000 2.110 144 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 144 E C 2.247 178.904 176.600 0.095 0.000 0.988 144 E CA 1.266 57.752 56.400 0.144 0.000 0.804 144 E CB 0.088 29.849 29.700 0.102 0.000 0.745 144 E HN 0.395 nan 8.360 nan 0.000 0.458 145 K N 0.479 120.917 120.400 0.063 0.000 2.025 145 K HA -0.128 4.190 4.320 -0.003 0.000 0.207 145 K C 2.224 178.821 176.600 -0.005 0.000 1.049 145 K CA 1.569 57.866 56.287 0.016 0.000 0.933 145 K CB -0.059 32.434 32.500 -0.012 0.000 0.714 145 K HN 0.181 nan 8.250 nan 0.000 0.438 146 V N -0.877 119.056 119.914 0.032 0.000 2.515 146 V HA -0.193 3.925 4.120 -0.003 0.000 0.250 146 V C 2.041 178.118 176.094 -0.028 0.000 1.058 146 V CA 1.331 63.586 62.300 -0.075 0.000 1.064 146 V CB -0.831 30.972 31.823 -0.033 0.000 0.675 146 V HN 0.308 nan 8.190 nan 0.000 0.461 147 Q N 0.455 120.334 119.800 0.132 0.000 2.061 147 Q HA -0.231 4.108 4.340 -0.003 0.000 0.204 147 Q C 2.166 178.171 176.000 0.008 0.000 0.984 147 Q CA 2.156 58.017 55.803 0.095 0.000 0.846 147 Q CB -0.345 28.440 28.738 0.079 0.000 0.902 147 Q HN 0.665 nan 8.270 nan 0.000 0.421 148 D N 0.560 120.953 120.400 -0.011 0.000 2.123 148 D HA -0.159 4.479 4.640 -0.003 0.000 0.196 148 D C 1.632 177.882 176.300 -0.083 0.000 0.992 148 D CA 1.160 55.141 54.000 -0.032 0.000 0.833 148 D CB -0.102 40.689 40.800 -0.015 0.000 0.954 148 D HN 0.341 nan 8.370 nan 0.000 0.455 149 E N -0.499 119.614 120.200 -0.145 0.000 2.072 149 E HA -0.127 4.221 4.350 -0.003 0.000 0.191 149 E C 2.058 178.460 176.600 -0.330 0.000 0.985 149 E CA 0.476 56.732 56.400 -0.240 0.000 0.801 149 E CB -0.157 29.357 29.700 -0.309 0.000 0.750 149 E HN 0.221 nan 8.360 nan 0.000 0.452 150 F N 1.476 121.210 119.950 -0.361 0.000 2.095 150 F HA -0.204 4.321 4.527 -0.003 0.000 0.298 150 F C 2.446 177.987 175.800 -0.432 0.000 1.104 150 F CA 1.560 59.230 58.000 -0.550 0.000 1.232 150 F CB -0.396 38.291 39.000 -0.522 0.000 0.987 150 F HN 0.049 nan 8.300 nan 0.000 0.475 151 E N 0.303 120.452 120.200 -0.084 0.000 2.077 151 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 151 E C 2.230 178.777 176.600 -0.089 0.000 0.989 151 E CA 1.295 57.645 56.400 -0.083 0.000 0.800 151 E CB -0.037 29.631 29.700 -0.054 0.000 0.746 151 E HN 0.095 nan 8.360 nan 0.000 0.452 152 K N 1.052 121.394 120.400 -0.098 0.000 2.057 152 K HA -0.141 4.177 4.320 -0.003 0.000 0.207 152 K C 1.788 178.338 176.600 -0.085 0.000 1.049 152 K CA 1.706 57.945 56.287 -0.079 0.000 0.931 152 K CB 0.071 32.523 32.500 -0.080 0.000 0.714 152 K HN 0.019 nan 8.250 nan 0.000 0.440 153 K N -1.380 118.929 120.400 -0.151 0.000 2.211 153 K HA 0.131 4.449 4.320 -0.003 0.000 0.201 153 K C 1.670 178.243 176.600 -0.045 0.000 1.052 153 K CA 0.911 57.132 56.287 -0.111 0.000 0.973 153 K CB 0.321 32.698 32.500 -0.205 0.000 0.766 153 K HN 0.176 nan 8.250 nan 0.000 0.466 154 A N -0.251 122.492 122.820 -0.129 0.000 2.192 154 A HA 0.354 4.672 4.320 -0.003 0.000 0.208 154 A C 1.413 178.999 177.584 0.003 0.000 1.220 154 A CA 0.768 52.792 52.037 -0.021 0.000 0.900 154 A CB 0.494 19.384 19.000 -0.183 0.000 0.937 154 A HN 0.318 nan 8.150 nan 0.000 0.487 155 G N -0.884 107.897 108.800 -0.033 0.000 2.213 155 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.226 155 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.226 155 G C 0.117 175.006 174.900 -0.019 0.000 0.992 155 G CA 0.327 45.419 45.100 -0.013 0.000 0.632 155 G HN 0.507 nan 8.290 nan 0.000 0.511 156 K N -0.040 120.337 120.400 -0.038 0.000 2.422 156 K HA 0.511 4.829 4.320 -0.003 0.000 0.251 156 K C -0.446 176.114 176.600 -0.066 0.000 0.933 156 K CA -0.965 55.301 56.287 -0.035 0.000 0.798 156 K CB 2.388 34.873 32.500 -0.025 0.000 1.238 156 K HN 0.152 nan 8.250 nan 0.000 0.428 157 R N 3.676 124.149 120.500 -0.046 0.000 2.216 157 R HA 0.204 4.542 4.340 -0.003 0.000 0.332 157 R C -2.270 174.026 176.300 -0.006 0.000 1.056 157 R CA -1.385 54.673 56.100 -0.069 0.000 0.901 157 R CB 0.561 30.790 30.300 -0.118 0.000 1.039 157 R HN 0.301 nan 8.270 nan 0.000 0.456 158 P HA 0.227 nan 4.420 nan 0.000 0.281 158 P C -1.195 176.209 177.300 0.172 0.000 1.249 158 P CA -0.128 62.876 63.100 -0.161 0.000 0.810 158 P CB 0.735 31.985 31.700 -0.751 0.000 1.008 159 F N -3.719 116.267 119.950 0.061 0.000 2.877 159 F HA 0.675 5.200 4.527 -0.003 0.000 0.319 159 F C 0.079 175.915 175.800 0.059 0.000 1.174 159 F CA -0.794 57.290 58.000 0.141 0.000 0.903 159 F CB 0.390 39.366 39.000 -0.040 0.000 1.357 159 F HN 0.619 nan 8.300 nan 0.000 0.472 160 G N 1.561 110.317 108.800 -0.074 0.000 2.470 160 G HA2 0.122 4.080 3.960 -0.003 0.000 0.286 160 G HA3 0.122 4.080 3.960 -0.003 0.000 0.286 160 G C -0.651 174.198 174.900 -0.085 0.000 1.115 160 G CA -0.393 44.614 45.100 -0.156 0.000 1.122 160 G HN 1.793 nan 8.290 nan 0.000 0.522 161 V N -0.521 119.255 119.914 -0.230 0.000 2.479 161 V HA 0.607 4.725 4.120 -0.003 0.000 0.281 161 V C 1.331 177.338 176.094 -0.145 0.000 1.031 161 V CA 0.408 62.433 62.300 -0.459 0.000 1.038 161 V CB 1.189 32.570 31.823 -0.737 0.000 0.981 161 V HN 1.492 nan 8.190 nan 0.000 0.478 162 V N 0.717 120.555 119.914 -0.126 0.000 3.539 162 V HA 0.471 4.589 4.120 -0.003 0.000 0.262 162 V C 0.376 176.468 176.094 -0.003 0.000 1.381 162 V CA 0.579 62.861 62.300 -0.030 0.000 1.060 162 V CB -0.364 31.466 31.823 0.012 0.000 0.842 162 V HN 1.009 nan 8.190 nan 0.000 0.445 163 Q N 0.396 120.184 119.800 -0.020 0.000 2.594 163 Q HA 0.581 4.919 4.340 -0.003 0.000 0.278 163 Q C -1.429 174.572 176.000 0.002 0.000 0.961 163 Q CA 0.242 56.066 55.803 0.035 0.000 0.844 163 Q CB 2.376 31.147 28.738 0.056 0.000 1.475 163 Q HN 0.641 nan 8.270 nan 0.000 0.389 164 S N 0.625 116.363 115.700 0.063 0.000 2.632 164 S HA 1.006 5.474 4.470 -0.003 0.000 0.289 164 S C -1.343 173.292 174.600 0.057 0.000 1.115 164 S CA -0.183 58.030 58.200 0.022 0.000 0.889 164 S CB 2.083 65.291 63.200 0.014 0.000 1.116 164 S HN 0.824 nan 8.310 nan 0.000 0.486 165 A N 0.947 123.782 122.820 0.025 0.000 2.475 165 A HA 0.812 5.130 4.320 -0.003 0.000 0.301 165 A C -1.419 176.150 177.584 -0.025 0.000 1.059 165 A CA -0.769 51.292 52.037 0.040 0.000 0.710 165 A CB 1.682 20.728 19.000 0.076 0.000 1.288 165 A HN 0.693 nan 8.150 nan 0.000 0.408 166 Q N 1.266 120.993 119.800 -0.121 0.000 2.316 166 Q HA 0.466 4.804 4.340 -0.003 0.000 0.264 166 Q C -0.530 175.147 176.000 -0.540 0.000 0.987 166 Q CA -0.567 55.068 55.803 -0.280 0.000 0.852 166 Q CB 1.896 30.420 28.738 -0.358 0.000 1.287 166 Q HN 0.846 nan 8.270 nan 0.000 0.448 167 D N 0.315 120.357 120.400 -0.597 0.000 2.414 167 D HA 0.079 4.717 4.640 -0.003 0.000 0.259 167 D C 0.345 176.284 176.300 -0.601 0.000 1.269 167 D CA -0.346 52.992 54.000 -1.104 0.000 1.028 167 D CB 0.730 41.205 40.800 -0.542 0.000 1.093 167 D HN 0.379 nan 8.370 nan 0.000 0.545 168 R N -1.000 119.275 120.500 -0.375 0.000 2.237 168 R HA -0.045 4.293 4.340 -0.003 0.000 0.219 168 R C 0.067 176.343 176.300 -0.041 0.000 1.080 168 R CA 0.895 56.953 56.100 -0.069 0.000 0.995 168 R CB -0.059 30.282 30.300 0.069 0.000 0.875 168 R HN 0.476 nan 8.270 nan 0.000 0.462 169 D N -1.103 119.258 120.400 -0.065 0.000 2.395 169 D HA 0.128 4.766 4.640 -0.003 0.000 0.213 169 D C 0.954 177.242 176.300 -0.020 0.000 1.110 169 D CA 0.430 54.416 54.000 -0.023 0.000 0.835 169 D CB 1.081 41.873 40.800 -0.013 0.000 0.965 169 D HN 0.317 nan 8.370 nan 0.000 0.505 170 G N 1.252 110.018 108.800 -0.056 0.000 2.159 170 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.256 170 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.256 170 G C 0.299 175.154 174.900 -0.075 0.000 0.977 170 G CA -0.368 44.719 45.100 -0.022 0.000 0.652 170 G HN 0.231 nan 8.290 nan 0.000 0.531 171 N N 0.672 119.285 118.700 -0.145 0.000 2.508 171 N HA 0.441 5.179 4.740 -0.003 0.000 0.264 171 N C -0.001 175.244 175.510 -0.441 0.000 1.216 171 N CA 0.547 53.429 53.050 -0.279 0.000 0.943 171 N CB 1.187 39.474 38.487 -0.333 0.000 1.113 171 N HN 0.235 nan 8.380 nan 0.000 0.447 172 S N 0.827 116.193 115.700 -0.556 0.000 2.537 172 S HA 0.545 5.014 4.470 -0.003 0.000 0.301 172 S C -1.051 173.014 174.600 -0.892 0.000 1.092 172 S CA -0.578 57.315 58.200 -0.513 0.000 1.048 172 S CB 0.717 63.839 63.200 -0.129 0.000 1.053 172 S HN 0.374 nan 8.310 nan 0.000 0.501 173 Y N 0.560 120.669 120.300 -0.318 0.000 2.327 173 Y HA 0.455 5.003 4.550 -0.004 0.000 0.325 173 Y C -0.565 175.179 175.900 -0.259 0.000 0.999 173 Y CA -0.941 56.958 58.100 -0.335 0.000 1.195 173 Y CB 1.071 39.271 38.460 -0.433 0.000 1.132 173 Y HN 0.284 nan 8.280 nan 0.000 0.455 174 V N 3.337 123.161 119.914 -0.150 0.000 2.370 174 V HA 0.717 4.835 4.120 -0.003 0.000 0.283 174 V C 0.207 176.208 176.094 -0.155 0.000 1.023 174 V CA -0.919 61.224 62.300 -0.262 0.000 0.857 174 V CB 1.206 32.725 31.823 -0.507 0.000 0.985 174 V HN 0.862 nan 8.190 nan 0.000 0.443 175 A N 5.259 127.996 122.820 -0.137 0.000 2.331 175 A HA 0.775 5.093 4.320 -0.003 0.000 0.283 175 A C -0.743 176.744 177.584 -0.162 0.000 1.142 175 A CA -0.169 51.871 52.037 0.006 0.000 0.812 175 A CB 0.073 19.119 19.000 0.076 0.000 1.074 175 A HN 0.668 nan 8.150 nan 0.000 0.497 176 F N 1.682 121.582 119.950 -0.083 0.000 2.411 176 F HA 0.487 5.013 4.527 -0.002 0.000 0.352 176 F C 1.163 176.870 175.800 -0.156 0.000 1.123 176 F CA 0.016 57.913 58.000 -0.172 0.000 1.044 176 F CB 2.117 40.949 39.000 -0.281 0.000 1.135 176 F HN 0.679 nan 8.300 nan 0.000 0.461 177 A N 4.293 127.101 122.820 -0.020 0.000 2.147 177 A HA 0.364 4.682 4.320 -0.003 0.000 0.211 177 A C 0.317 177.774 177.584 -0.211 0.000 1.160 177 A CA 0.508 52.519 52.037 -0.044 0.000 0.781 177 A CB -0.034 19.044 19.000 0.131 0.000 0.842 177 A HN 0.617 nan 8.150 nan 0.000 0.475 178 L N -2.842 118.116 121.223 -0.440 0.000 2.323 178 L HA 0.646 4.984 4.340 -0.003 0.000 0.265 178 L C 1.403 177.937 176.870 -0.561 0.000 1.012 178 L CA -0.190 54.205 54.840 -0.742 0.000 0.820 178 L CB 1.716 42.786 42.059 -1.648 0.000 1.334 178 L HN 0.446 nan 8.230 nan 0.000 0.427 179 G N 1.604 110.244 108.800 -0.266 0.000 3.909 179 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.218 179 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.218 179 G C -0.212 174.654 174.900 -0.058 0.000 1.404 179 G CA 0.581 45.708 45.100 0.046 0.000 0.905 179 G HN 0.572 nan 8.290 nan 0.000 0.589 180 M N 0.885 120.395 119.600 -0.151 0.000 2.426 180 M HA 0.499 4.977 4.480 -0.003 0.000 0.289 180 M C -3.031 173.106 176.300 -0.272 0.000 1.168 180 M CA -1.590 53.603 55.300 -0.177 0.000 0.933 180 M CB 2.196 34.702 32.600 -0.157 0.000 1.750 180 M HN 0.056 nan 8.290 nan 0.000 0.494 181 P HA 0.276 nan 4.420 nan 0.000 0.262 181 P C -1.528 175.598 177.300 -0.290 0.000 1.199 181 P CA 0.224 62.972 63.100 -0.587 0.000 0.763 181 P CB 0.347 31.571 31.700 -0.794 0.000 0.790 182 A N 3.990 126.701 122.820 -0.182 0.000 2.589 182 A HA 0.743 5.061 4.320 -0.003 0.000 0.296 182 A C -1.397 176.279 177.584 0.153 0.000 1.062 182 A CA -0.505 51.382 52.037 -0.249 0.000 0.686 182 A CB 1.111 19.308 19.000 -1.338 0.000 1.282 182 A HN 0.389 nan 8.150 nan 0.000 0.404 183 I N 1.444 122.181 120.570 0.279 0.000 2.468 183 I HA 0.559 4.727 4.170 -0.003 0.000 0.285 183 I C 0.390 176.867 176.117 0.599 0.000 1.039 183 I CA -0.522 61.011 61.300 0.388 0.000 1.074 183 I CB 2.002 40.130 38.000 0.213 0.000 1.228 183 I HN 0.816 nan 8.210 nan 0.000 0.436 184 A N 6.586 129.735 122.820 0.548 0.000 2.310 184 A HA 0.645 4.963 4.320 -0.003 0.000 0.299 184 A C -0.203 177.461 177.584 0.133 0.000 1.147 184 A CA -0.483 51.829 52.037 0.458 0.000 0.818 184 A CB 0.823 20.149 19.000 0.544 0.000 1.096 184 A HN 0.800 nan 8.150 nan 0.000 0.495 185 R N 1.927 122.440 120.500 0.022 0.000 2.407 185 R HA 0.585 4.923 4.340 -0.003 0.000 0.303 185 R C -1.662 174.489 176.300 -0.249 0.000 0.981 185 R CA -0.293 55.610 56.100 -0.327 0.000 0.905 185 R CB 1.089 31.174 30.300 -0.358 0.000 1.099 185 R HN 0.463 nan 8.270 nan 0.000 0.459 186 V N 4.196 123.903 119.914 -0.344 0.000 2.444 186 V HA 0.194 4.312 4.120 -0.003 0.000 0.294 186 V C 0.083 176.017 176.094 -0.267 0.000 1.022 186 V CA -0.856 61.313 62.300 -0.218 0.000 0.850 186 V CB 1.489 33.304 31.823 -0.014 0.000 0.992 186 V HN 1.030 nan 8.190 nan 0.000 0.426 187 S N 4.009 119.540 115.700 -0.283 0.000 2.569 187 S HA 0.303 4.771 4.470 -0.003 0.000 0.274 187 S C 1.537 176.031 174.600 -0.178 0.000 1.353 187 S CA 0.209 58.264 58.200 -0.242 0.000 1.023 187 S CB 1.167 64.231 63.200 -0.228 0.000 0.876 187 S HN 1.234 nan 8.310 nan 0.000 0.540 188 A N 1.423 124.204 122.820 -0.065 0.000 1.978 188 A HA -0.133 4.186 4.320 -0.003 0.000 0.220 188 A C 1.661 179.364 177.584 0.198 0.000 1.170 188 A CA 1.726 53.838 52.037 0.124 0.000 0.636 188 A CB -1.074 17.980 19.000 0.090 0.000 0.810 188 A HN 0.999 nan 8.150 nan 0.000 0.448 189 D N -2.420 117.938 120.400 -0.070 0.000 2.340 189 D HA 0.287 4.925 4.640 -0.003 0.000 0.220 189 D C 1.160 176.971 176.300 -0.814 0.000 1.039 189 D CA 0.831 54.727 54.000 -0.173 0.000 0.866 189 D CB -0.647 40.086 40.800 -0.112 0.000 0.913 189 D HN 0.742 nan 8.370 nan 0.000 0.523 190 G N 0.783 108.786 108.800 -1.329 0.000 2.189 190 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.267 190 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.267 190 G C 1.146 175.534 174.900 -0.854 0.000 0.975 190 G CA 0.503 44.440 45.100 -1.939 0.000 0.644 190 G HN 0.363 nan 8.290 nan 0.000 0.537 191 K N 0.089 120.168 120.400 -0.536 0.000 2.426 191 K HA 0.149 4.467 4.320 -0.003 0.000 0.193 191 K C 0.479 176.929 176.600 -0.249 0.000 1.028 191 K CA 0.899 56.993 56.287 -0.320 0.000 1.047 191 K CB 0.501 32.865 32.500 -0.226 0.000 0.821 191 K HN 0.429 nan 8.250 nan 0.000 0.513 192 T N 0.928 115.321 114.554 -0.269 0.000 3.011 192 T HA 0.326 4.674 4.350 -0.003 0.000 0.303 192 T C -0.760 173.822 174.700 -0.197 0.000 0.997 192 T CA -0.574 61.407 62.100 -0.198 0.000 1.007 192 T CB 2.454 71.223 68.868 -0.165 0.000 1.017 192 T HN -0.307 nan 8.240 nan 0.000 0.443 193 V N 3.706 123.530 119.914 -0.151 0.000 2.384 193 V HA 0.802 4.920 4.120 -0.003 0.000 0.287 193 V C 0.101 176.147 176.094 -0.080 0.000 1.020 193 V CA -0.627 61.615 62.300 -0.097 0.000 0.850 193 V CB 1.375 33.161 31.823 -0.062 0.000 0.987 193 V HN 1.073 nan 8.190 nan 0.000 0.436 194 S N 1.913 117.572 115.700 -0.069 0.000 2.595 194 S HA 0.617 5.085 4.470 -0.003 0.000 0.281 194 S C -0.237 174.316 174.600 -0.078 0.000 1.117 194 S CA -0.607 57.535 58.200 -0.098 0.000 0.873 194 S CB 1.933 65.058 63.200 -0.126 0.000 1.108 194 S HN 0.864 nan 8.310 nan 0.000 0.477 195 T N 0.318 114.758 114.554 -0.190 0.000 2.738 195 T HA 0.335 4.684 4.350 -0.003 0.000 0.294 195 T C 0.276 175.178 174.700 0.337 0.000 0.914 195 T CA -0.539 61.406 62.100 -0.259 0.000 1.052 195 T CB -0.419 68.025 68.868 -0.707 0.000 0.897 195 T HN 0.634 nan 8.240 nan 0.000 0.522 196 F N 3.323 123.451 119.950 0.297 0.000 2.220 196 F HA 0.610 5.136 4.527 -0.002 0.000 0.290 196 F C 0.698 176.684 175.800 0.310 0.000 1.080 196 F CA 0.281 58.413 58.000 0.220 0.000 1.318 196 F CB -0.039 39.060 39.000 0.165 0.000 1.063 196 F HN 0.821 nan 8.300 nan 0.000 0.498 197 A N -1.123 121.916 122.820 0.365 0.000 2.594 197 A HA 0.600 4.918 4.320 -0.003 0.000 0.295 197 A C -2.052 175.864 177.584 0.554 0.000 1.071 197 A CA -0.008 52.086 52.037 0.094 0.000 0.685 197 A CB 0.243 19.096 19.000 -0.246 0.000 1.285 197 A HN 0.575 nan 8.150 nan 0.000 0.405 198 W N 0.530 121.961 121.300 0.219 0.000 3.057 198 W HA 0.716 5.374 4.660 -0.004 0.000 0.328 198 W C -1.030 175.595 176.519 0.176 0.000 1.232 198 W CA -0.225 57.219 57.345 0.166 0.000 1.187 198 W CB 0.468 29.995 29.460 0.112 0.000 1.417 198 W HN 1.125 nan 8.180 nan 0.000 0.569 199 E N 0.249 120.637 120.200 0.314 0.000 2.437 199 E HA 0.523 4.871 4.350 -0.003 0.000 0.280 199 E C -1.015 175.675 176.600 0.149 0.000 1.044 199 E CA -1.111 55.405 56.400 0.194 0.000 0.826 199 E CB 1.555 31.345 29.700 0.150 0.000 1.358 199 E HN 0.651 nan 8.360 nan 0.000 0.459 200 S N 0.231 115.997 115.700 0.111 0.000 2.564 200 S HA 0.521 4.990 4.470 -0.003 0.000 0.278 200 S C 0.657 175.262 174.600 0.008 0.000 1.333 200 S CA -0.201 58.037 58.200 0.063 0.000 1.048 200 S CB 0.986 64.221 63.200 0.058 0.000 0.900 200 S HN 0.735 nan 8.310 nan 0.000 0.505 201 G N 0.603 109.390 108.800 -0.020 0.000 2.528 201 G HA2 0.388 4.346 3.960 -0.003 0.000 0.289 201 G HA3 0.388 4.346 3.960 -0.003 0.000 0.289 201 G C -0.171 174.714 174.900 -0.024 0.000 1.192 201 G CA -1.143 43.928 45.100 -0.047 0.000 0.921 201 G HN 0.848 nan 8.290 nan 0.000 0.512 202 N N -0.075 118.608 118.700 -0.029 0.000 2.401 202 N HA 0.429 5.167 4.740 -0.003 0.000 0.264 202 N C 0.606 176.106 175.510 -0.017 0.000 1.238 202 N CA 0.264 53.304 53.050 -0.017 0.000 0.889 202 N CB 0.911 39.390 38.487 -0.013 0.000 1.196 202 N HN 1.020 nan 8.380 nan 0.000 0.511 203 G N -0.086 108.702 108.800 -0.020 0.000 2.757 203 G HA2 0.285 4.244 3.960 -0.003 0.000 0.638 203 G HA3 0.285 4.244 3.960 -0.003 0.000 0.638 203 G C 0.008 174.892 174.900 -0.026 0.000 1.344 203 G CA -0.673 44.416 45.100 -0.017 0.000 0.855 203 G HN 0.732 nan 8.290 nan 0.000 0.537 204 G N -1.654 107.132 108.800 -0.024 0.000 2.663 204 G HA2 0.209 4.167 3.960 -0.003 0.000 0.686 204 G HA3 0.209 4.167 3.960 -0.003 0.000 0.686 204 G C 0.545 175.422 174.900 -0.038 0.000 1.288 204 G CA 0.741 45.819 45.100 -0.036 0.000 0.836 204 G HN 1.354 nan 8.290 nan 0.000 0.584 205 Q N -0.358 119.402 119.800 -0.066 0.000 2.170 205 Q HA -0.057 4.281 4.340 -0.003 0.000 0.203 205 Q C 1.382 177.368 176.000 -0.024 0.000 0.976 205 Q CA 1.370 57.136 55.803 -0.062 0.000 0.858 205 Q CB 0.065 28.647 28.738 -0.259 0.000 0.907 205 Q HN 0.465 nan 8.270 nan 0.000 0.433 206 R N 0.485 120.955 120.500 -0.049 0.000 2.629 206 R HA 0.166 4.504 4.340 -0.003 0.000 0.277 206 R C -2.059 174.197 176.300 -0.073 0.000 1.637 206 R CA -0.955 55.117 56.100 -0.047 0.000 1.663 206 R CB 0.948 31.256 30.300 0.014 0.000 1.228 206 R HN 0.080 nan 8.270 nan 0.000 0.632 207 P HA 0.009 nan 4.420 nan 0.000 0.240 207 P C 0.621 177.815 177.300 -0.177 0.000 1.190 207 P CA 0.464 63.497 63.100 -0.112 0.000 0.781 207 P CB 0.619 32.261 31.700 -0.096 0.000 0.931 208 G N -0.433 108.246 108.800 -0.202 0.000 2.531 208 G HA2 0.325 4.283 3.960 -0.003 0.000 0.281 208 G HA3 0.325 4.283 3.960 -0.003 0.000 0.281 208 G C -1.071 173.699 174.900 -0.216 0.000 1.382 208 G CA -0.475 44.439 45.100 -0.310 0.000 1.045 208 G HN -0.078 nan 8.290 nan 0.000 0.533 209 Y N -0.333 119.971 120.300 0.007 0.000 2.359 209 Y HA 0.362 4.910 4.550 -0.003 0.000 0.334 209 Y C 1.641 177.553 175.900 0.020 0.000 1.058 209 Y CA -0.259 57.853 58.100 0.020 0.000 1.244 209 Y CB 1.752 40.247 38.460 0.059 0.000 1.187 209 Y HN 0.365 nan 8.280 nan 0.000 0.510 210 S N 1.546 117.337 115.700 0.152 0.000 2.528 210 S HA 0.304 4.772 4.470 -0.003 0.000 0.219 210 S C 0.568 175.265 174.600 0.162 0.000 0.985 210 S CA 0.573 58.843 58.200 0.117 0.000 0.914 210 S CB -0.265 62.964 63.200 0.049 0.000 0.776 210 S HN 0.977 nan 8.310 nan 0.000 0.526 211 G N 0.194 109.127 108.800 0.222 0.000 2.692 211 G HA2 0.664 4.623 3.960 -0.003 0.000 0.291 211 G HA3 0.664 4.623 3.960 -0.003 0.000 0.291 211 G C -1.929 173.051 174.900 0.134 0.000 1.423 211 G CA -0.593 44.625 45.100 0.198 0.000 0.843 211 G HN 0.315 nan 8.290 nan 0.000 0.486 212 I N -0.214 120.395 120.570 0.066 0.000 2.775 212 I HA 0.728 4.897 4.170 -0.003 0.000 0.295 212 I C -0.983 175.136 176.117 0.004 0.000 1.287 212 I CA -0.400 60.902 61.300 0.003 0.000 1.029 212 I CB 2.534 40.518 38.000 -0.026 0.000 1.282 212 I HN 0.736 nan 8.210 nan 0.000 0.426 213 T N 5.203 119.738 114.554 -0.033 0.000 2.843 213 T HA 0.531 4.879 4.350 -0.003 0.000 0.302 213 T C -1.830 172.879 174.700 0.016 0.000 1.232 213 T CA -0.339 61.761 62.100 -0.000 0.000 1.009 213 T CB 1.302 70.151 68.868 -0.032 0.000 1.254 213 T HN 0.341 nan 8.240 nan 0.000 0.504 214 F N 2.603 122.496 119.950 -0.096 0.000 2.469 214 F HA 0.634 5.158 4.527 -0.005 0.000 0.332 214 F C -0.584 175.164 175.800 -0.087 0.000 1.103 214 F CA -1.204 56.732 58.000 -0.107 0.000 0.979 214 F CB 1.479 40.439 39.000 -0.067 0.000 1.137 214 F HN 0.455 nan 8.300 nan 0.000 0.463 215 D N 8.001 127.878 120.400 -0.872 0.000 2.454 215 D HA 0.373 5.011 4.640 -0.003 0.000 0.225 215 D C -2.033 173.668 176.300 -0.999 0.000 1.081 215 D CA -2.691 50.918 54.000 -0.651 0.000 0.864 215 D CB 1.793 42.431 40.800 -0.270 0.000 1.040 215 D HN 0.221 nan 8.370 nan 0.000 0.517 216 P HA -0.123 nan 4.420 nan 0.000 0.226 216 P C 0.966 178.053 177.300 -0.355 0.000 1.153 216 P CA 0.812 63.609 63.100 -0.504 0.000 0.777 216 P CB 0.309 31.877 31.700 -0.220 0.000 0.794 217 H N -0.197 118.787 119.070 -0.142 0.000 2.333 217 H HA 0.109 4.663 4.556 -0.004 0.000 0.302 217 H C 1.701 176.993 175.328 -0.060 0.000 1.075 217 H CA 1.396 57.398 56.048 -0.076 0.000 1.348 217 H CB -0.535 29.181 29.762 -0.078 0.000 1.393 217 H HN 0.133 nan 8.280 nan 0.000 0.509 218 S N 0.483 116.217 115.700 0.057 0.000 2.548 218 S HA -0.038 4.431 4.470 -0.003 0.000 0.215 218 S C 0.634 175.244 174.600 0.017 0.000 0.976 218 S CA 0.124 58.361 58.200 0.062 0.000 0.908 218 S CB -0.027 63.282 63.200 0.181 0.000 0.781 218 S HN 0.437 nan 8.310 nan 0.000 0.519 219 N N 1.612 120.255 118.700 -0.096 0.000 2.735 219 N HA -0.168 4.570 4.740 -0.003 0.000 0.248 219 N C -0.896 174.638 175.510 0.041 0.000 1.083 219 N CA 0.843 53.882 53.050 -0.020 0.000 0.703 219 N CB -1.051 37.508 38.487 0.120 0.000 1.005 219 N HN 0.429 nan 8.380 nan 0.000 0.550 220 K N 0.015 120.337 120.400 -0.129 0.000 2.328 220 K HA 0.472 4.790 4.320 -0.003 0.000 0.246 220 K C -0.015 176.529 176.600 -0.094 0.000 0.955 220 K CA -0.909 55.360 56.287 -0.030 0.000 0.817 220 K CB 1.575 34.072 32.500 -0.005 0.000 1.208 220 K HN 0.032 nan 8.250 nan 0.000 0.432 221 L N 2.497 123.739 121.223 0.032 0.000 2.375 221 L HA 0.400 4.739 4.340 -0.003 0.000 0.271 221 L C -0.248 176.574 176.870 -0.079 0.000 1.107 221 L CA -0.724 54.115 54.840 -0.002 0.000 0.806 221 L CB 0.578 42.622 42.059 -0.025 0.000 1.146 221 L HN 0.335 nan 8.230 nan 0.000 0.447 222 I N 2.254 122.709 120.570 -0.190 0.000 2.468 222 I HA 0.439 4.607 4.170 -0.003 0.000 0.285 222 I C 0.026 176.038 176.117 -0.174 0.000 1.039 222 I CA -0.438 60.676 61.300 -0.310 0.000 1.074 222 I CB 1.483 39.068 38.000 -0.692 0.000 1.228 222 I HN 0.586 nan 8.210 nan 0.000 0.436 223 A N 6.335 129.094 122.820 -0.102 0.000 2.306 223 A HA 0.739 5.057 4.320 -0.003 0.000 0.314 223 A C -1.192 176.393 177.584 0.002 0.000 1.164 223 A CA -0.345 51.622 52.037 -0.117 0.000 0.822 223 A CB 1.037 19.756 19.000 -0.468 0.000 1.130 223 A HN 0.463 nan 8.150 nan 0.000 0.496 224 F N 1.924 121.828 119.950 -0.076 0.000 2.458 224 F HA 0.603 5.129 4.527 -0.002 0.000 0.336 224 F C 0.683 176.523 175.800 0.067 0.000 1.114 224 F CA 0.259 58.228 58.000 -0.053 0.000 0.987 224 F CB 1.058 40.045 39.000 -0.021 0.000 1.130 224 F HN 1.485 nan 8.300 nan 0.000 0.458 225 G N 2.841 111.498 108.800 -0.237 0.000 2.725 225 G HA2 0.390 4.348 3.960 -0.003 0.000 0.220 225 G HA3 0.390 4.348 3.960 -0.003 0.000 0.220 225 G C 0.371 175.259 174.900 -0.020 0.000 1.357 225 G CA 0.023 44.953 45.100 -0.284 0.000 0.866 225 G HN 2.294 nan 8.290 nan 0.000 0.548 226 G N -1.172 107.588 108.800 -0.067 0.000 2.650 226 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.264 226 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.264 226 G C -0.390 174.477 174.900 -0.055 0.000 1.263 226 G CA 1.274 46.329 45.100 -0.075 0.000 0.960 226 G HN 1.559 nan 8.290 nan 0.000 0.548 227 P HA 0.128 nan 4.420 nan 0.000 0.225 227 P C 0.793 178.091 177.300 -0.003 0.000 1.156 227 P CA 1.872 64.964 63.100 -0.014 0.000 0.787 227 P CB 0.022 31.727 31.700 0.007 0.000 0.802 228 R N -3.507 116.989 120.500 -0.007 0.000 2.756 228 R HA 0.662 5.000 4.340 -0.003 0.000 0.273 228 R C 0.550 176.771 176.300 -0.132 0.000 1.030 228 R CA -0.351 55.723 56.100 -0.045 0.000 0.887 228 R CB -0.233 30.052 30.300 -0.026 0.000 1.274 228 R HN -0.275 nan 8.270 nan 0.000 0.461 229 A N 0.744 123.413 122.820 -0.252 0.000 1.845 229 A HA 0.195 4.514 4.320 -0.003 0.000 0.215 229 A C 0.775 178.197 177.584 -0.270 0.000 1.195 229 A CA 0.888 52.608 52.037 -0.528 0.000 0.616 229 A CB -0.299 18.194 19.000 -0.846 0.000 0.832 229 A HN 0.389 nan 8.150 nan 0.000 0.443 230 L N -0.771 120.319 121.223 -0.223 0.000 2.431 230 L HA 0.479 4.817 4.340 -0.003 0.000 0.266 230 L C -1.329 175.447 176.870 -0.158 0.000 0.978 230 L CA -0.538 54.170 54.840 -0.220 0.000 0.822 230 L CB 2.660 44.491 42.059 -0.380 0.000 1.310 230 L HN 0.018 nan 8.230 nan 0.000 0.409 231 T N 1.559 116.007 114.554 -0.177 0.000 2.879 231 T HA 0.683 5.031 4.350 -0.003 0.000 0.290 231 T C -0.357 174.098 174.700 -0.408 0.000 0.993 231 T CA -0.498 61.444 62.100 -0.264 0.000 0.975 231 T CB 1.979 70.739 68.868 -0.179 0.000 0.981 231 T HN 0.635 nan 8.240 nan 0.000 0.439 232 A N 2.910 125.440 122.820 -0.485 0.000 2.294 232 A HA 0.965 5.283 4.320 -0.003 0.000 0.330 232 A C -1.144 176.018 177.584 -0.704 0.000 1.133 232 A CA -0.615 51.182 52.037 -0.401 0.000 0.836 232 A CB 0.554 19.463 19.000 -0.152 0.000 1.190 232 A HN 0.734 nan 8.150 nan 0.000 0.492 233 F N 0.019 119.939 119.950 -0.049 0.000 2.591 233 F HA 0.321 4.846 4.527 -0.004 0.000 0.309 233 F C -0.209 175.619 175.800 0.048 0.000 1.098 233 F CA -0.772 57.237 58.000 0.015 0.000 0.937 233 F CB 1.929 40.981 39.000 0.087 0.000 1.250 233 F HN 0.561 nan 8.300 nan 0.000 0.447 234 D N 1.597 122.145 120.400 0.246 0.000 2.308 234 D HA 0.224 4.862 4.640 -0.003 0.000 0.251 234 D C 0.670 177.125 176.300 0.259 0.000 1.127 234 D CA -0.009 54.108 54.000 0.194 0.000 0.876 234 D CB 2.057 42.944 40.800 0.145 0.000 1.176 234 D HN 0.439 nan 8.370 nan 0.000 0.446 235 V N 1.597 121.619 119.914 0.181 0.000 3.647 235 V HA 0.047 4.165 4.120 -0.003 0.000 0.279 235 V C 1.523 177.722 176.094 0.174 0.000 1.314 235 V CA 0.846 63.223 62.300 0.128 0.000 1.125 235 V CB -0.463 31.339 31.823 -0.036 0.000 0.907 235 V HN 0.498 nan 8.190 nan 0.000 0.434 236 S N -0.489 115.307 115.700 0.161 0.000 2.527 236 S HA 0.249 4.718 4.470 -0.003 0.000 0.222 236 S C 0.709 175.379 174.600 0.117 0.000 0.985 236 S CA -0.033 58.240 58.200 0.122 0.000 0.921 236 S CB -0.180 63.081 63.200 0.101 0.000 0.772 236 S HN 0.724 nan 8.310 nan 0.000 0.529 237 K N 0.818 121.307 120.400 0.147 0.000 2.395 237 K HA 0.425 4.743 4.320 -0.003 0.000 0.245 237 K C -2.249 174.427 176.600 0.127 0.000 1.017 237 K CA -2.436 53.914 56.287 0.106 0.000 0.852 237 K CB 1.441 33.986 32.500 0.074 0.000 1.311 237 K HN -0.225 nan 8.250 nan 0.000 0.452 238 P HA -0.125 nan 4.420 nan 0.000 0.220 238 P C -0.420 176.676 177.300 -0.340 0.000 1.148 238 P CA 1.465 64.465 63.100 -0.167 0.000 0.803 238 P CB 0.207 31.702 31.700 -0.341 0.000 0.782 239 Y N -0.578 119.675 120.300 -0.079 0.000 2.630 239 Y HA 0.669 5.218 4.550 -0.003 0.000 0.337 239 Y C 0.193 175.719 175.900 -0.623 0.000 1.051 239 Y CA -1.298 56.574 58.100 -0.381 0.000 1.121 239 Y CB 1.502 39.692 38.460 -0.449 0.000 1.299 239 Y HN -0.156 nan 8.280 nan 0.000 0.498 240 A N 0.365 122.705 122.820 -0.799 0.000 2.455 240 A HA 0.609 4.927 4.320 -0.003 0.000 0.300 240 A C -2.053 175.285 177.584 -0.410 0.000 1.040 240 A CA -0.874 50.826 52.037 -0.562 0.000 0.697 240 A CB 0.522 19.259 19.000 -0.439 0.000 1.265 240 A HN 0.784 nan 8.150 nan 0.000 0.407 241 W N 2.038 123.277 121.300 -0.101 0.000 2.218 241 W HA 0.448 5.106 4.660 -0.003 0.000 0.326 241 W C -2.271 174.181 176.519 -0.112 0.000 1.276 241 W CA -1.747 55.531 57.345 -0.112 0.000 1.210 241 W CB 0.448 29.836 29.460 -0.119 0.000 1.143 241 W HN 0.410 nan 8.180 nan 0.000 0.563 242 P HA -0.004 nan 4.420 nan 0.000 0.271 242 P C -0.653 176.500 177.300 -0.245 0.000 1.216 242 P CA 0.240 63.188 63.100 -0.254 0.000 0.771 242 P CB 0.702 32.425 31.700 0.037 0.000 0.864 243 E N 3.807 123.751 120.200 -0.427 0.000 2.346 243 E HA 0.275 4.623 4.350 -0.003 0.000 0.239 243 E C -2.464 174.014 176.600 -0.203 0.000 0.943 243 E CA -2.067 54.197 56.400 -0.226 0.000 0.751 243 E CB 0.677 30.277 29.700 -0.168 0.000 1.241 243 E HN 0.302 nan 8.360 nan 0.000 0.423 244 P HA -0.078 nan 4.420 nan 0.000 0.264 244 P C -0.261 177.004 177.300 -0.059 0.000 1.183 244 P CA 0.138 63.185 63.100 -0.089 0.000 0.763 244 P CB 0.558 32.227 31.700 -0.052 0.000 0.807 245 V N 4.090 123.977 119.914 -0.046 0.000 2.407 245 V HA 0.193 4.312 4.120 -0.003 0.000 0.278 245 V C 0.560 176.672 176.094 0.029 0.000 1.037 245 V CA -0.569 61.740 62.300 0.015 0.000 0.900 245 V CB 1.044 32.894 31.823 0.044 0.000 0.983 245 V HN 0.382 nan 8.190 nan 0.000 0.459 246 K N 5.731 126.160 120.400 0.049 0.000 2.379 246 K HA 0.235 4.553 4.320 -0.003 0.000 0.284 246 K C -0.565 176.099 176.600 0.106 0.000 1.044 246 K CA -0.023 56.302 56.287 0.063 0.000 0.974 246 K CB 0.209 32.742 32.500 0.056 0.000 0.962 246 K HN 0.448 nan 8.250 nan 0.000 0.474 247 I N 4.741 125.388 120.570 0.128 0.000 2.325 247 I HA 0.116 4.284 4.170 -0.003 0.000 0.291 247 I C -0.178 176.046 176.117 0.178 0.000 1.019 247 I CA -0.452 60.969 61.300 0.202 0.000 1.302 247 I CB 0.860 39.014 38.000 0.257 0.000 1.401 247 I HN 0.559 nan 8.210 nan 0.000 0.485 248 N N 6.516 125.331 118.700 0.192 0.000 3.124 248 N HA 0.430 5.168 4.740 -0.003 0.000 0.284 248 N C 0.538 176.145 175.510 0.163 0.000 1.209 248 N CA 0.032 53.176 53.050 0.158 0.000 1.149 248 N CB 1.053 39.634 38.487 0.158 0.000 1.434 248 N HN 0.960 nan 8.380 nan 0.000 0.529 249 G N 0.176 109.066 108.800 0.150 0.000 2.356 249 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.288 249 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.288 249 G C -2.107 172.881 174.900 0.147 0.000 1.302 249 G CA -0.756 44.427 45.100 0.138 0.000 0.887 249 G HN 0.134 nan 8.290 nan 0.000 0.521 250 D N 0.423 120.898 120.400 0.124 0.000 2.460 250 D HA 0.390 5.028 4.640 -0.003 0.000 0.232 250 D C 0.649 177.034 176.300 0.142 0.000 1.079 250 D CA -0.507 53.565 54.000 0.120 0.000 0.864 250 D CB 1.466 42.300 40.800 0.057 0.000 1.048 250 D HN 0.221 nan 8.370 nan 0.000 0.523 251 F N 2.702 122.702 119.950 0.083 0.000 2.134 251 F HA 0.016 4.541 4.527 -0.004 0.000 0.299 251 F C 1.429 177.244 175.800 0.024 0.000 1.097 251 F CA 1.970 60.027 58.000 0.095 0.000 1.264 251 F CB 0.170 39.283 39.000 0.189 0.000 1.001 251 F HN 0.540 nan 8.300 nan 0.000 0.479 252 G N -0.455 108.387 108.800 0.069 0.000 2.512 252 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.210 252 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.210 252 G C -0.249 174.693 174.900 0.071 0.000 1.295 252 G CA -0.343 44.724 45.100 -0.054 0.000 0.934 252 G HN 0.434 nan 8.290 nan 0.000 0.554 253 T N 0.226 114.774 114.554 -0.010 0.000 2.926 253 T HA 0.437 4.785 4.350 -0.003 0.000 0.307 253 T C 1.945 176.752 174.700 0.178 0.000 1.059 253 T CA 0.566 62.706 62.100 0.067 0.000 1.122 253 T CB 0.232 69.113 68.868 0.022 0.000 0.972 253 T HN 0.713 nan 8.240 nan 0.000 0.545 254 L N 2.958 124.287 121.223 0.176 0.000 2.509 254 L HA 0.168 4.507 4.340 -0.003 0.000 0.222 254 L C 1.695 178.602 176.870 0.062 0.000 1.123 254 L CA -0.019 54.917 54.840 0.160 0.000 0.856 254 L CB -0.202 41.894 42.059 0.062 0.000 0.985 254 L HN 0.510 nan 8.230 nan 0.000 0.456 255 S N 0.329 116.055 115.700 0.044 0.000 2.537 255 S HA 0.322 4.790 4.470 -0.003 0.000 0.286 255 S C 1.189 175.803 174.600 0.023 0.000 1.299 255 S CA 0.609 58.819 58.200 0.016 0.000 1.067 255 S CB 0.458 63.664 63.200 0.009 0.000 0.864 255 S HN 0.607 nan 8.310 nan 0.000 0.494 256 G N 3.049 111.855 108.800 0.010 0.000 2.157 256 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.239 256 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.239 256 G C 0.216 175.127 174.900 0.018 0.000 0.982 256 G CA 0.258 45.371 45.100 0.023 0.000 0.650 256 G HN 1.410 nan 8.290 nan 0.000 0.527 257 T N -1.158 113.378 114.554 -0.030 0.000 2.932 257 T HA 0.598 4.946 4.350 -0.003 0.000 0.312 257 T C 0.430 175.115 174.700 -0.024 0.000 1.071 257 T CA 0.659 62.697 62.100 -0.104 0.000 1.128 257 T CB 2.202 70.728 68.868 -0.570 0.000 0.984 257 T HN 0.305 nan 8.240 nan 0.000 0.549 258 E N 1.584 121.850 120.200 0.109 0.000 3.508 258 E HA 0.398 4.746 4.350 -0.003 0.000 0.199 258 E C -0.002 176.754 176.600 0.261 0.000 0.811 258 E CA -0.836 55.629 56.400 0.109 0.000 1.314 258 E CB 0.605 30.307 29.700 0.003 0.000 1.856 258 E HN 0.638 nan 8.360 nan 0.000 0.373 259 K N 0.567 121.068 120.400 0.170 0.000 2.138 259 K HA 0.491 4.809 4.320 -0.003 0.000 0.251 259 K C -0.057 176.638 176.600 0.158 0.000 1.015 259 K CA -0.193 56.200 56.287 0.176 0.000 0.917 259 K CB 0.844 33.404 32.500 0.100 0.000 1.021 259 K HN 0.294 nan 8.250 nan 0.000 0.485 260 I N 0.981 121.598 120.570 0.078 0.000 2.647 260 I HA 0.349 4.517 4.170 -0.003 0.000 0.295 260 I C -1.260 174.852 176.117 -0.009 0.000 1.078 260 I CA -0.976 60.276 61.300 -0.080 0.000 1.048 260 I CB 1.851 39.698 38.000 -0.255 0.000 1.239 260 I HN 0.448 nan 8.210 nan 0.000 0.421 261 V N 1.890 121.806 119.914 0.003 0.000 3.102 261 V HA 0.677 4.795 4.120 -0.003 0.000 0.312 261 V C -0.587 175.537 176.094 0.050 0.000 1.135 261 V CA -0.439 61.898 62.300 0.062 0.000 1.022 261 V CB 1.765 33.663 31.823 0.125 0.000 1.056 261 V HN 0.693 nan 8.190 nan 0.000 0.436 262 T N 2.107 116.709 114.554 0.080 0.000 2.767 262 T HA 0.649 4.997 4.350 -0.003 0.000 0.284 262 T C -0.398 174.378 174.700 0.127 0.000 0.973 262 T CA -0.287 61.857 62.100 0.073 0.000 0.996 262 T CB 1.250 70.145 68.868 0.046 0.000 0.927 262 T HN 0.736 nan 8.240 nan 0.000 0.456 263 V N 6.908 126.888 119.914 0.110 0.000 2.357 263 V HA 0.374 4.492 4.120 -0.003 0.000 0.284 263 V C -2.126 174.007 176.094 0.065 0.000 1.018 263 V CA -2.248 60.121 62.300 0.116 0.000 0.841 263 V CB 1.386 33.281 31.823 0.121 0.000 0.991 263 V HN 0.704 nan 8.190 nan 0.000 0.437 264 P HA 0.236 nan 4.420 nan 0.000 0.282 264 P C -0.803 176.509 177.300 0.021 0.000 1.274 264 P CA -0.058 63.040 63.100 -0.004 0.000 0.770 264 P CB 1.303 32.923 31.700 -0.132 0.000 0.867 265 V N 4.189 124.118 119.914 0.025 0.000 2.325 265 V HA 0.507 4.625 4.120 -0.003 0.000 0.280 265 V C 1.178 177.273 176.094 0.002 0.000 1.016 265 V CA 0.377 62.689 62.300 0.021 0.000 0.818 265 V CB 0.449 32.284 31.823 0.021 0.000 1.019 265 V HN 1.000 nan 8.190 nan 0.000 0.434 266 G N 4.618 113.430 108.800 0.019 0.000 2.611 266 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.301 266 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.301 266 G C 0.659 175.559 174.900 0.000 0.000 1.233 266 G CA 0.738 45.844 45.100 0.010 0.000 0.993 266 G HN 0.661 nan 8.290 nan 0.000 0.553 267 N N 2.104 120.771 118.700 -0.056 0.000 2.378 267 N HA 0.161 4.899 4.740 -0.003 0.000 0.243 267 N C -0.371 174.842 175.510 -0.495 0.000 1.137 267 N CA 0.267 53.242 53.050 -0.124 0.000 0.862 267 N CB -0.038 38.393 38.487 -0.094 0.000 1.116 267 N HN 0.489 nan 8.380 nan 0.000 0.499 268 E N -0.450 119.556 120.200 -0.323 0.000 2.410 268 E HA 0.362 4.710 4.350 -0.003 0.000 0.269 268 E C -0.901 175.643 176.600 -0.094 0.000 0.937 268 E CA -0.632 55.524 56.400 -0.406 0.000 0.793 268 E CB 1.770 31.271 29.700 -0.331 0.000 1.314 268 E HN -0.124 nan 8.360 nan 0.000 0.447 269 S N 0.354 116.032 115.700 -0.037 0.000 2.454 269 S HA 0.514 4.982 4.470 -0.003 0.000 0.306 269 S C -0.451 174.137 174.600 -0.021 0.000 1.100 269 S CA -0.662 57.576 58.200 0.063 0.000 1.087 269 S CB 1.301 64.600 63.200 0.165 0.000 1.019 269 S HN 0.212 nan 8.310 nan 0.000 0.480 270 V N 4.729 124.652 119.914 0.016 0.000 2.448 270 V HA 0.427 4.545 4.120 -0.003 0.000 0.295 270 V C -0.368 175.790 176.094 0.105 0.000 1.025 270 V CA -0.675 61.639 62.300 0.024 0.000 0.859 270 V CB 1.281 33.145 31.823 0.069 0.000 0.988 270 V HN 0.730 nan 8.190 nan 0.000 0.431 271 L N 5.214 126.536 121.223 0.164 0.000 2.357 271 L HA 0.709 5.047 4.340 -0.003 0.000 0.273 271 L C -0.649 176.335 176.870 0.190 0.000 1.080 271 L CA -0.743 54.170 54.840 0.121 0.000 0.803 271 L CB 1.665 43.725 42.059 0.003 0.000 1.174 271 L HN 0.329 nan 8.230 nan 0.000 0.443 272 V N 1.293 121.269 119.914 0.103 0.000 2.482 272 V HA 0.605 4.723 4.120 -0.003 0.000 0.295 272 V C 0.296 176.383 176.094 -0.010 0.000 1.026 272 V CA -0.512 61.843 62.300 0.092 0.000 0.856 272 V CB 1.587 33.480 31.823 0.117 0.000 1.001 272 V HN 0.904 nan 8.190 nan 0.000 0.424 273 G N 2.680 111.426 108.800 -0.090 0.000 2.417 273 G HA2 0.747 4.705 3.960 -0.003 0.000 0.334 273 G HA3 0.747 4.705 3.960 -0.003 0.000 0.334 273 G C -0.517 174.418 174.900 0.059 0.000 1.150 273 G CA -0.426 44.485 45.100 -0.316 0.000 0.923 273 G HN 1.081 nan 8.290 nan 0.000 0.485 274 A N 1.340 124.221 122.820 0.102 0.000 2.292 274 A HA 0.796 5.114 4.320 -0.003 0.000 0.319 274 A C 0.254 177.905 177.584 0.111 0.000 1.206 274 A CA -0.710 51.230 52.037 -0.162 0.000 0.835 274 A CB 0.776 19.303 19.000 -0.787 0.000 1.164 274 A HN 0.640 nan 8.150 nan 0.000 0.505 275 R N 2.793 123.372 120.500 0.131 0.000 2.850 275 R HA 0.456 4.794 4.340 -0.003 0.000 0.266 275 R C -0.286 176.152 176.300 0.231 0.000 1.782 275 R CA -0.236 55.970 56.100 0.177 0.000 1.310 275 R CB 0.773 31.207 30.300 0.223 0.000 1.337 275 R HN 0.995 nan 8.270 nan 0.000 0.546 276 A N 4.021 126.943 122.820 0.171 0.000 2.587 276 A HA 0.134 4.452 4.320 -0.003 0.000 0.235 276 A C -1.518 176.197 177.584 0.219 0.000 1.044 276 A CA -0.611 51.613 52.037 0.311 0.000 0.754 276 A CB 0.085 19.245 19.000 0.267 0.000 0.968 276 A HN 0.619 nan 8.150 nan 0.000 0.509 277 P HA 0.110 nan 4.420 nan 0.000 0.257 277 P C -0.755 176.530 177.300 -0.025 0.000 1.325 277 P CA 0.369 63.472 63.100 0.004 0.000 0.850 277 P CB -0.072 31.491 31.700 -0.228 0.000 1.324 278 Y N 0.892 121.334 120.300 0.236 0.000 2.334 278 Y HA 0.510 5.058 4.550 -0.003 0.000 0.328 278 Y C 0.942 177.056 175.900 0.357 0.000 1.130 278 Y CA -1.041 57.176 58.100 0.194 0.000 1.163 278 Y CB 1.175 39.676 38.460 0.069 0.000 1.207 278 Y HN -0.084 nan 8.280 nan 0.000 0.471 279 A N 4.836 127.913 122.820 0.430 0.000 2.274 279 A HA 0.703 5.021 4.320 -0.003 0.000 0.309 279 A C -0.742 176.969 177.584 0.212 0.000 1.226 279 A CA -0.545 51.703 52.037 0.352 0.000 0.853 279 A CB -0.110 19.058 19.000 0.282 0.000 1.146 279 A HN 0.762 nan 8.150 nan 0.000 0.518 280 I N 2.942 123.603 120.570 0.150 0.000 2.389 280 I HA 0.330 4.498 4.170 -0.003 0.000 0.288 280 I C 0.390 176.409 176.117 -0.164 0.000 0.999 280 I CA -0.269 61.025 61.300 -0.011 0.000 1.129 280 I CB 2.059 40.096 38.000 0.060 0.000 1.288 280 I HN 0.716 nan 8.210 nan 0.000 0.444 281 S N 5.389 120.961 115.700 -0.214 0.000 2.621 281 S HA 0.815 5.283 4.470 -0.003 0.000 0.302 281 S C -0.879 173.584 174.600 -0.228 0.000 1.093 281 S CA -0.600 57.551 58.200 -0.081 0.000 1.017 281 S CB 1.710 65.032 63.200 0.203 0.000 1.077 281 S HN 0.336 nan 8.310 nan 0.000 0.517 282 F N -0.166 119.941 119.950 0.262 0.000 2.578 282 F HA 0.676 5.201 4.527 -0.004 0.000 0.311 282 F C 0.175 175.823 175.800 -0.254 0.000 1.094 282 F CA -0.802 57.282 58.000 0.141 0.000 0.923 282 F CB 2.304 41.450 39.000 0.244 0.000 1.230 282 F HN 0.659 nan 8.300 nan 0.000 0.450 283 R N 1.042 121.219 120.500 -0.538 0.000 2.673 283 R HA 0.734 5.072 4.340 -0.003 0.000 0.281 283 R C -1.551 174.175 176.300 -0.956 0.000 0.991 283 R CA -0.563 54.956 56.100 -0.969 0.000 0.896 283 R CB 2.238 31.478 30.300 -1.767 0.000 1.201 283 R HN 0.712 nan 8.270 nan 0.000 0.457 284 S N 2.694 117.594 115.700 -1.334 0.000 2.521 284 S HA 0.440 4.908 4.470 -0.003 0.000 0.295 284 S C -0.493 173.488 174.600 -1.032 0.000 1.098 284 S CA -0.696 56.805 58.200 -1.165 0.000 0.999 284 S CB 0.783 62.864 63.200 -1.865 0.000 1.034 284 S HN 0.736 nan 8.310 nan 0.000 0.483 285 W N 2.354 123.326 121.300 -0.548 0.000 3.123 285 W HA 0.209 4.867 4.660 -0.002 0.000 0.383 285 W C -0.028 176.332 176.519 -0.264 0.000 1.102 285 W CA -0.202 56.903 57.345 -0.400 0.000 1.865 285 W CB 0.273 29.473 29.460 -0.434 0.000 1.111 285 W HN 0.826 nan 8.180 nan 0.000 0.621 286 D N -1.770 118.541 120.400 -0.149 0.000 2.785 286 D HA -0.014 4.624 4.640 -0.003 0.000 0.324 286 D C 0.093 176.302 176.300 -0.153 0.000 1.523 286 D CA -0.377 53.569 54.000 -0.090 0.000 0.789 286 D CB -1.094 39.697 40.800 -0.015 0.000 1.171 286 D HN -0.225 nan 8.370 nan 0.000 0.447 287 N N 0.269 118.802 118.700 -0.279 0.000 2.740 287 N HA -0.238 4.500 4.740 -0.003 0.000 0.248 287 N C -0.621 174.844 175.510 -0.075 0.000 1.062 287 N CA 1.128 54.059 53.050 -0.197 0.000 0.704 287 N CB -1.592 36.878 38.487 -0.028 0.000 0.968 287 N HN 0.651 nan 8.380 nan 0.000 0.547 288 W N -2.492 118.761 121.300 -0.078 0.000 2.525 288 W HA -0.268 4.390 4.660 -0.004 0.000 0.288 288 W C 1.484 177.961 176.519 -0.070 0.000 1.125 288 W CA 0.797 58.087 57.345 -0.091 0.000 0.538 288 W CB -1.886 27.499 29.460 -0.125 0.000 2.165 288 W HN 0.318 nan 8.180 nan 0.000 1.258 289 K N 1.434 121.852 120.400 0.029 0.000 2.057 289 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 289 K C 1.218 177.840 176.600 0.037 0.000 1.049 289 K CA 1.855 58.159 56.287 0.027 0.000 0.931 289 K CB 0.002 32.508 32.500 0.009 0.000 0.714 289 K HN 0.195 nan 8.250 nan 0.000 0.440 290 S N -1.735 113.974 115.700 0.016 0.000 2.651 290 S HA 0.771 5.239 4.470 -0.003 0.000 0.279 290 S C -1.400 173.209 174.600 0.015 0.000 1.148 290 S CA -0.693 57.536 58.200 0.050 0.000 0.837 290 S CB 2.229 65.468 63.200 0.065 0.000 1.138 290 S HN 0.217 nan 8.310 nan 0.000 0.478 291 A N 1.293 124.181 122.820 0.113 0.000 2.517 291 A HA 0.754 5.072 4.320 -0.003 0.000 0.297 291 A C -1.173 176.576 177.584 0.276 0.000 1.050 291 A CA -0.864 51.257 52.037 0.140 0.000 0.694 291 A CB 1.012 20.194 19.000 0.303 0.000 1.277 291 A HN 0.708 nan 8.150 nan 0.000 0.400 292 N N 0.411 119.298 118.700 0.312 0.000 2.483 292 N HA 0.695 5.433 4.740 -0.003 0.000 0.269 292 N C -0.134 175.675 175.510 0.499 0.000 1.209 292 N CA -0.077 53.225 53.050 0.420 0.000 0.969 292 N CB 0.934 39.764 38.487 0.571 0.000 1.173 292 N HN 0.775 nan 8.380 nan 0.000 0.475 293 I N -3.189 117.645 120.570 0.439 0.000 2.934 293 I HA 0.657 4.825 4.170 -0.003 0.000 0.306 293 I C -0.823 175.373 176.117 0.131 0.000 1.110 293 I CA -0.864 60.596 61.300 0.267 0.000 1.019 293 I CB 2.394 40.432 38.000 0.065 0.000 1.227 293 I HN 0.161 nan 8.210 nan 0.000 0.434 294 K N 2.816 123.198 120.400 -0.030 0.000 2.482 294 K HA 0.665 4.983 4.320 -0.003 0.000 0.257 294 K C -1.484 175.045 176.600 -0.117 0.000 0.969 294 K CA -1.092 55.093 56.287 -0.169 0.000 0.842 294 K CB 3.041 35.291 32.500 -0.416 0.000 1.359 294 K HN 0.555 nan 8.250 nan 0.000 0.441 295 K N 0.434 120.787 120.400 -0.077 0.000 2.477 295 K HA 0.525 4.843 4.320 -0.003 0.000 0.255 295 K C -1.164 175.474 176.600 0.064 0.000 0.952 295 K CA -0.812 55.480 56.287 0.007 0.000 0.826 295 K CB 2.432 34.918 32.500 -0.024 0.000 1.331 295 K HN 0.526 nan 8.250 nan 0.000 0.437 296 T N 0.662 115.299 114.554 0.138 0.000 2.868 296 T HA 0.533 4.881 4.350 -0.003 0.000 0.306 296 T C -2.079 172.660 174.700 0.064 0.000 1.224 296 T CA -0.804 61.343 62.100 0.078 0.000 1.012 296 T CB 1.215 70.082 68.868 -0.001 0.000 1.221 296 T HN 0.725 nan 8.240 nan 0.000 0.499 297 K N 1.633 121.974 120.400 -0.098 0.000 2.533 297 K HA 0.801 5.119 4.320 -0.003 0.000 0.272 297 K C -1.293 175.160 176.600 -0.244 0.000 0.985 297 K CA -1.227 54.898 56.287 -0.269 0.000 0.876 297 K CB 2.147 34.267 32.500 -0.633 0.000 1.452 297 K HN 0.484 nan 8.250 nan 0.000 0.439 298 R N 0.294 120.619 120.500 -0.291 0.000 2.673 298 R HA 0.193 4.531 4.340 -0.003 0.000 0.281 298 R C 0.680 176.800 176.300 -0.300 0.000 0.991 298 R CA -0.479 55.448 56.100 -0.289 0.000 0.896 298 R CB 2.084 32.178 30.300 -0.344 0.000 1.201 298 R HN 1.016 nan 8.270 nan 0.000 0.457 299 S N 1.002 116.546 115.700 -0.259 0.000 2.399 299 S HA -0.163 4.305 4.470 -0.003 0.000 0.231 299 S C 1.072 175.530 174.600 -0.237 0.000 1.022 299 S CA 1.192 59.262 58.200 -0.218 0.000 0.983 299 S CB -0.058 63.042 63.200 -0.167 0.000 0.803 299 S HN 0.625 nan 8.310 nan 0.000 0.480 300 E N 1.583 121.571 120.200 -0.353 0.000 2.265 300 E HA 0.063 4.411 4.350 -0.003 0.000 0.196 300 E C 1.511 177.951 176.600 -0.267 0.000 0.996 300 E CA 0.824 56.998 56.400 -0.375 0.000 0.832 300 E CB -0.451 28.743 29.700 -0.844 0.000 0.756 300 E HN 0.587 nan 8.360 nan 0.000 0.491 301 L N 0.546 121.591 121.223 -0.296 0.000 2.612 301 L HA 0.047 4.385 4.340 -0.003 0.000 0.230 301 L C 1.704 178.527 176.870 -0.077 0.000 1.140 301 L CA 0.135 54.836 54.840 -0.232 0.000 0.896 301 L CB -0.117 41.669 42.059 -0.454 0.000 1.065 301 L HN 0.109 nan 8.230 nan 0.000 0.447 302 Q N 0.534 120.280 119.800 -0.090 0.000 2.119 302 Q HA -0.059 4.279 4.340 -0.003 0.000 0.201 302 Q C 0.538 176.541 176.000 0.006 0.000 0.972 302 Q CA 0.998 56.778 55.803 -0.037 0.000 0.847 302 Q CB 0.180 28.886 28.738 -0.054 0.000 0.903 302 Q HN 0.444 nan 8.270 nan 0.000 0.433 303 N N -0.921 117.775 118.700 -0.006 0.000 2.595 303 N HA 0.058 4.797 4.740 -0.003 0.000 0.291 303 N C -0.584 174.913 175.510 -0.022 0.000 1.706 303 N CA 0.203 53.264 53.050 0.019 0.000 0.867 303 N CB 1.450 39.960 38.487 0.038 0.000 1.414 303 N HN 0.063 nan 8.380 nan 0.000 0.492 304 S N -1.510 114.110 115.700 -0.133 0.000 2.578 304 S HA 0.274 4.742 4.470 -0.003 0.000 0.231 304 S C 1.193 175.429 174.600 -0.607 0.000 0.994 304 S CA 0.227 58.109 58.200 -0.529 0.000 0.956 304 S CB 0.479 63.358 63.200 -0.535 0.000 0.870 304 S HN 0.328 nan 8.310 nan 0.000 0.494 305 G N 1.874 110.580 108.800 -0.156 0.000 2.272 305 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.280 305 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.280 305 G C -0.328 174.562 174.900 -0.017 0.000 1.067 305 G CA -0.040 45.039 45.100 -0.035 0.000 0.902 305 G HN 0.683 nan 8.290 nan 0.000 0.500 306 F N 2.290 122.182 119.950 -0.097 0.000 2.502 306 F HA 0.495 5.020 4.527 -0.004 0.000 0.371 306 F C 1.369 177.199 175.800 0.049 0.000 1.083 306 F CA 0.259 58.232 58.000 -0.044 0.000 1.174 306 F CB 0.754 39.739 39.000 -0.025 0.000 1.096 306 F HN 0.246 nan 8.300 nan 0.000 0.545 307 T N 2.367 116.913 114.554 -0.014 0.000 2.958 307 T HA 0.721 5.070 4.350 -0.003 0.000 0.256 307 T C 0.185 174.819 174.700 -0.109 0.000 0.983 307 T CA 0.327 62.375 62.100 -0.087 0.000 0.924 307 T CB -0.055 68.842 68.868 0.049 0.000 1.136 307 T HN 0.827 nan 8.240 nan 0.000 0.506 308 A N 0.361 123.162 122.820 -0.030 0.000 2.601 308 A HA 0.707 5.025 4.320 -0.003 0.000 0.291 308 A C -1.735 176.004 177.584 0.258 0.000 1.075 308 A CA -0.713 51.373 52.037 0.080 0.000 0.671 308 A CB 1.359 20.423 19.000 0.108 0.000 1.277 308 A HN 0.246 nan 8.150 nan 0.000 0.417 309 V N 0.542 120.599 119.914 0.238 0.000 2.513 309 V HA 0.779 4.897 4.120 -0.003 0.000 0.299 309 V C 0.459 176.702 176.094 0.249 0.000 1.035 309 V CA 0.056 62.523 62.300 0.279 0.000 0.889 309 V CB 1.450 33.426 31.823 0.254 0.000 0.988 309 V HN 1.600 nan 8.190 nan 0.000 0.440 310 A N 3.178 126.169 122.820 0.285 0.000 2.356 310 A HA 0.831 5.149 4.320 -0.003 0.000 0.323 310 A C -0.639 177.165 177.584 0.367 0.000 1.119 310 A CA -0.680 51.559 52.037 0.336 0.000 0.790 310 A CB 1.183 20.421 19.000 0.397 0.000 1.273 310 A HN 0.892 nan 8.150 nan 0.000 0.452 311 D N -0.641 119.986 120.400 0.379 0.000 2.387 311 D HA 0.547 5.185 4.640 -0.003 0.000 0.251 311 D C -0.862 175.655 176.300 0.361 0.000 1.141 311 D CA -0.126 54.084 54.000 0.349 0.000 0.987 311 D CB 0.885 41.886 40.800 0.335 0.000 1.116 311 D HN 0.460 nan 8.370 nan 0.000 0.491 312 Y N -0.853 119.433 120.300 -0.023 0.000 2.521 312 Y HA 0.453 5.006 4.550 0.006 0.000 0.332 312 Y C -2.136 173.574 175.900 -0.315 0.000 1.121 312 Y CA -1.052 56.816 58.100 -0.386 0.000 1.037 312 Y CB 1.275 39.517 38.460 -0.363 0.000 1.330 312 Y HN 0.435 nan 8.280 nan 0.000 0.452 313 Y N 3.436 123.121 120.300 -1.024 0.000 2.477 313 Y HA 0.568 5.113 4.550 -0.007 0.000 0.347 313 Y C -0.760 174.657 175.900 -0.806 0.000 0.981 313 Y CA -0.894 56.862 58.100 -0.574 0.000 1.033 313 Y CB 2.572 40.953 38.460 -0.133 0.000 1.245 313 Y HN 0.459 nan 8.280 nan 0.000 0.455 314 Q N 2.092 121.721 119.800 -0.285 0.000 2.347 314 Q HA 0.470 4.808 4.340 -0.003 0.000 0.265 314 Q C 0.436 176.428 176.000 -0.013 0.000 1.024 314 Q CA -0.178 55.538 55.803 -0.144 0.000 0.731 314 Q CB 2.079 30.767 28.738 -0.082 0.000 1.245 314 Q HN 0.991 nan 8.270 nan 0.000 0.472 315 G N 1.933 110.740 108.800 0.011 0.000 2.622 315 G HA2 -0.422 3.537 3.960 -0.003 0.000 0.307 315 G HA3 -0.422 3.537 3.960 -0.003 0.000 0.307 315 G C 0.768 175.721 174.900 0.087 0.000 1.226 315 G CA 0.598 45.718 45.100 0.034 0.000 0.997 315 G HN 0.814 nan 8.290 nan 0.000 0.551 316 S N 0.531 116.283 115.700 0.087 0.000 2.575 316 S HA 0.310 4.778 4.470 -0.003 0.000 0.215 316 S C 0.605 175.293 174.600 0.147 0.000 0.966 316 S CA 1.076 59.358 58.200 0.135 0.000 0.911 316 S CB 0.214 63.465 63.200 0.085 0.000 0.780 316 S HN 0.675 nan 8.310 nan 0.000 0.514 317 E N 2.102 122.354 120.200 0.087 0.000 2.259 317 E HA 0.226 4.575 4.350 -0.003 0.000 0.281 317 E C -0.286 176.278 176.600 -0.061 0.000 1.037 317 E CA -0.198 56.218 56.400 0.026 0.000 0.854 317 E CB 0.562 30.272 29.700 0.017 0.000 1.051 317 E HN 0.299 nan 8.360 nan 0.000 0.409 318 Q N 1.951 121.663 119.800 -0.146 0.000 2.377 318 Q HA 0.612 4.950 4.340 -0.003 0.000 0.271 318 Q C -0.991 174.913 176.000 -0.161 0.000 1.077 318 Q CA -0.733 54.829 55.803 -0.401 0.000 0.820 318 Q CB 2.185 30.588 28.738 -0.558 0.000 1.347 318 Q HN 0.716 nan 8.270 nan 0.000 0.444 319 G N 1.879 110.631 108.800 -0.079 0.000 2.708 319 G HA2 0.608 4.566 3.960 -0.003 0.000 0.289 319 G HA3 0.608 4.566 3.960 -0.003 0.000 0.289 319 G C -1.625 173.344 174.900 0.116 0.000 1.416 319 G CA -0.620 44.507 45.100 0.045 0.000 0.829 319 G HN 0.509 nan 8.290 nan 0.000 0.480 320 L N 0.048 121.262 121.223 -0.014 0.000 2.329 320 L HA 0.584 4.922 4.340 -0.003 0.000 0.279 320 L C -1.275 175.501 176.870 -0.156 0.000 1.014 320 L CA -0.870 54.003 54.840 0.055 0.000 0.814 320 L CB 1.999 44.081 42.059 0.039 0.000 1.257 320 L HN 0.516 nan 8.230 nan 0.000 0.424 321 Y N 0.847 121.200 120.300 0.089 0.000 2.425 321 Y HA 0.573 5.123 4.550 -0.000 0.000 0.344 321 Y C 0.327 176.270 175.900 0.071 0.000 0.969 321 Y CA -0.814 57.314 58.100 0.047 0.000 1.052 321 Y CB 2.168 40.624 38.460 -0.006 0.000 1.215 321 Y HN 0.608 nan 8.280 nan 0.000 0.451 322 A N 2.681 125.570 122.820 0.114 0.000 2.409 322 A HA 0.537 4.855 4.320 -0.003 0.000 0.262 322 A C -0.674 176.996 177.584 0.143 0.000 1.113 322 A CA -0.430 51.660 52.037 0.089 0.000 0.790 322 A CB -0.018 18.761 19.000 -0.368 0.000 1.046 322 A HN 0.531 nan 8.150 nan 0.000 0.496 323 V N 3.012 123.083 119.914 0.262 0.000 2.383 323 V HA 0.405 4.523 4.120 -0.003 0.000 0.275 323 V C 0.324 176.521 176.094 0.172 0.000 1.036 323 V CA -0.093 62.297 62.300 0.151 0.000 0.889 323 V CB 1.087 32.985 31.823 0.125 0.000 0.985 323 V HN 0.832 nan 8.190 nan 0.000 0.459 324 S N 3.127 118.846 115.700 0.031 0.000 2.552 324 S HA 0.564 5.033 4.470 -0.003 0.000 0.314 324 S C 0.904 175.396 174.600 -0.180 0.000 1.099 324 S CA 0.054 58.165 58.200 -0.148 0.000 1.070 324 S CB 1.827 64.817 63.200 -0.350 0.000 0.998 324 S HN 0.917 nan 8.310 nan 0.000 0.474 325 A N 2.517 125.110 122.820 -0.379 0.000 2.021 325 A HA 0.353 4.671 4.320 -0.003 0.000 0.216 325 A C 0.363 177.811 177.584 -0.226 0.000 1.163 325 A CA 0.203 51.955 52.037 -0.475 0.000 0.676 325 A CB -0.729 17.527 19.000 -1.241 0.000 0.818 325 A HN 0.894 nan 8.150 nan 0.000 0.453 326 F N -2.181 117.620 119.950 -0.248 0.000 2.797 326 F HA -0.242 4.282 4.527 -0.004 0.000 0.273 326 F C 0.412 176.199 175.800 -0.022 0.000 1.020 326 F CA 0.114 58.065 58.000 -0.083 0.000 0.961 326 F CB -2.467 36.488 39.000 -0.074 0.000 1.020 326 F HN 0.279 nan 8.300 nan 0.000 0.840 327 F N 0.674 120.742 119.950 0.198 0.000 2.333 327 F HA -0.173 4.353 4.527 -0.002 0.000 0.300 327 F C 2.361 178.283 175.800 0.204 0.000 1.083 327 F CA 1.410 59.530 58.000 0.199 0.000 1.395 327 F CB -0.372 38.703 39.000 0.125 0.000 1.056 327 F HN 0.366 nan 8.300 nan 0.000 0.529 328 D N -0.331 120.269 120.400 0.334 0.000 2.309 328 D HA -0.218 4.420 4.640 -0.003 0.000 0.212 328 D C 1.600 178.014 176.300 0.190 0.000 0.968 328 D CA 0.909 55.050 54.000 0.236 0.000 0.882 328 D CB -0.972 39.943 40.800 0.192 0.000 0.918 328 D HN 0.283 nan 8.370 nan 0.000 0.503 329 N N 0.558 119.382 118.700 0.206 0.000 2.309 329 N HA -0.010 4.728 4.740 -0.003 0.000 0.182 329 N C 1.175 176.743 175.510 0.096 0.000 1.018 329 N CA 1.488 54.619 53.050 0.136 0.000 0.876 329 N CB 0.016 38.595 38.487 0.154 0.000 0.972 329 N HN 0.386 nan 8.380 nan 0.000 0.434 330 G N -0.770 108.117 108.800 0.145 0.000 2.601 330 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.261 330 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.261 330 G C 0.729 175.404 174.900 -0.374 0.000 1.289 330 G CA 0.315 45.389 45.100 -0.044 0.000 0.920 330 G HN 0.657 nan 8.290 nan 0.000 0.571 331 A N -2.137 120.150 122.820 -0.890 0.000 2.016 331 A HA 0.290 4.608 4.320 -0.003 0.000 0.217 331 A C 1.385 178.474 177.584 -0.824 0.000 1.162 331 A CA 2.082 53.457 52.037 -1.103 0.000 0.662 331 A CB -0.116 18.146 19.000 -1.229 0.000 0.812 331 A HN 0.915 nan 8.150 nan 0.000 0.450 332 H N -1.963 117.021 119.070 -0.144 0.000 2.904 332 H HA 0.192 4.746 4.556 -0.003 0.000 0.242 332 H C 1.510 176.821 175.328 -0.029 0.000 1.193 332 H CA 0.322 56.335 56.048 -0.059 0.000 0.946 332 H CB -0.182 29.547 29.762 -0.055 0.000 2.135 332 H HN 0.409 nan 8.280 nan 0.000 0.652 333 G N 0.379 109.205 108.800 0.044 0.000 2.598 333 G HA2 0.088 4.046 3.960 -0.003 0.000 0.215 333 G HA3 0.088 4.046 3.960 -0.003 0.000 0.215 333 G C 1.427 176.344 174.900 0.029 0.000 1.131 333 G CA 0.702 45.826 45.100 0.040 0.000 0.785 333 G HN 0.583 nan 8.290 nan 0.000 0.539 334 G N -0.583 108.239 108.800 0.037 0.000 2.176 334 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.232 334 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.232 334 G C 0.513 175.403 174.900 -0.017 0.000 0.986 334 G CA 0.296 45.407 45.100 0.020 0.000 0.643 334 G HN 0.761 nan 8.290 nan 0.000 0.522 335 R N 0.977 121.449 120.500 -0.046 0.000 2.538 335 R HA 0.360 4.698 4.340 -0.003 0.000 0.282 335 R C 1.305 177.547 176.300 -0.098 0.000 1.009 335 R CA 1.190 57.185 56.100 -0.176 0.000 1.063 335 R CB 0.194 30.279 30.300 -0.358 0.000 0.945 335 R HN 0.575 nan 8.270 nan 0.000 0.414 336 S N 1.215 116.817 115.700 -0.164 0.000 2.937 336 S HA 0.200 4.668 4.470 -0.003 0.000 0.252 336 S C -1.117 173.401 174.600 -0.137 0.000 1.022 336 S CA -0.755 57.407 58.200 -0.063 0.000 1.079 336 S CB 0.357 63.539 63.200 -0.029 0.000 1.035 336 S HN 0.714 nan 8.310 nan 0.000 0.594 337 D N 0.964 121.145 120.400 -0.366 0.000 2.620 337 D HA 0.399 5.037 4.640 -0.003 0.000 0.252 337 D C -1.715 174.169 176.300 -0.694 0.000 1.207 337 D CA -0.235 53.536 54.000 -0.383 0.000 0.884 337 D CB 1.054 41.644 40.800 -0.349 0.000 1.262 337 D HN 0.261 nan 8.370 nan 0.000 0.552 338 Y N 2.494 122.601 120.300 -0.322 0.000 2.863 338 Y HA 0.291 4.838 4.550 -0.004 0.000 0.348 338 Y C -2.196 173.550 175.900 -0.256 0.000 1.028 338 Y CA -2.301 55.648 58.100 -0.251 0.000 1.213 338 Y CB 1.128 39.460 38.460 -0.213 0.000 1.120 338 Y HN 0.182 nan 8.280 nan 0.000 0.598 339 P HA 0.100 nan 4.420 nan 0.000 0.271 339 P C -0.585 176.483 177.300 -0.387 0.000 1.216 339 P CA 0.069 62.921 63.100 -0.413 0.000 0.771 339 P CB 1.574 32.837 31.700 -0.727 0.000 0.864 340 L N 4.283 125.266 121.223 -0.400 0.000 2.265 340 L HA 0.346 4.684 4.340 -0.003 0.000 0.289 340 L C 0.009 176.801 176.870 -0.129 0.000 1.033 340 L CA -0.803 53.894 54.840 -0.238 0.000 0.814 340 L CB 0.152 42.020 42.059 -0.317 0.000 1.203 340 L HN 0.327 nan 8.230 nan 0.000 0.423 341 Y N 2.542 122.877 120.300 0.058 0.000 2.320 341 Y HA 0.264 4.813 4.550 -0.002 0.000 0.334 341 Y C 0.510 176.325 175.900 -0.142 0.000 1.055 341 Y CA -0.591 57.504 58.100 -0.008 0.000 1.143 341 Y CB 1.253 39.645 38.460 -0.112 0.000 1.193 341 Y HN 0.434 nan 8.280 nan 0.000 0.477 342 K N 3.567 123.890 120.400 -0.128 0.000 2.401 342 K HA 0.302 4.620 4.320 -0.003 0.000 0.278 342 K C -1.082 175.326 176.600 -0.320 0.000 1.018 342 K CA -0.100 55.810 56.287 -0.629 0.000 0.981 342 K CB 0.345 32.536 32.500 -0.514 0.000 0.933 342 K HN 0.673 nan 8.250 nan 0.000 0.477 343 L N 2.692 123.714 121.223 -0.335 0.000 2.334 343 L HA 0.195 4.534 4.340 -0.003 0.000 0.275 343 L C 0.300 177.080 176.870 -0.151 0.000 1.036 343 L CA -0.935 53.794 54.840 -0.187 0.000 0.807 343 L CB 1.278 43.267 42.059 -0.116 0.000 1.231 343 L HN 0.722 nan 8.230 nan 0.000 0.438 344 D N 1.447 121.782 120.400 -0.107 0.000 2.493 344 D HA -0.094 4.544 4.640 -0.003 0.000 0.240 344 D C 0.654 176.913 176.300 -0.069 0.000 1.142 344 D CA 0.305 54.256 54.000 -0.082 0.000 0.872 344 D CB 0.811 41.570 40.800 -0.068 0.000 1.173 344 D HN 0.419 nan 8.370 nan 0.000 0.467 345 N N 1.560 120.223 118.700 -0.062 0.000 2.573 345 N HA -0.138 4.600 4.740 -0.003 0.000 0.187 345 N C 1.708 177.187 175.510 -0.052 0.000 1.107 345 N CA 0.486 53.507 53.050 -0.048 0.000 0.918 345 N CB -0.039 38.425 38.487 -0.038 0.000 0.966 345 N HN 0.473 nan 8.380 nan 0.000 0.448 346 S N 1.273 116.935 115.700 -0.065 0.000 2.387 346 S HA -0.185 4.283 4.470 -0.003 0.000 0.230 346 S C 2.004 176.519 174.600 -0.142 0.000 1.035 346 S CA 1.037 59.180 58.200 -0.095 0.000 1.014 346 S CB -0.825 62.322 63.200 -0.088 0.000 0.836 346 S HN 0.572 nan 8.310 nan 0.000 0.466 347 I N 0.375 120.887 120.570 -0.098 0.000 2.756 347 I HA -0.100 4.069 4.170 -0.003 0.000 0.262 347 I C 2.014 178.123 176.117 -0.013 0.000 1.225 347 I CA 1.164 62.407 61.300 -0.095 0.000 1.472 347 I CB -0.700 37.289 38.000 -0.018 0.000 1.094 347 I HN 0.418 nan 8.210 nan 0.000 0.454 348 Q N 1.128 120.935 119.800 0.011 0.000 2.247 348 Q HA 0.184 4.522 4.340 -0.003 0.000 0.204 348 Q C 0.075 176.125 176.000 0.084 0.000 0.872 348 Q CA -0.106 55.756 55.803 0.099 0.000 0.951 348 Q CB -0.341 28.439 28.738 0.071 0.000 1.099 348 Q HN 0.414 nan 8.270 nan 0.000 0.501 349 N N 0.851 119.522 118.700 -0.048 0.000 2.936 349 N HA 0.234 4.972 4.740 -0.003 0.000 0.243 349 N C -1.740 173.592 175.510 -0.296 0.000 1.149 349 N CA -0.483 52.491 53.050 -0.126 0.000 0.914 349 N CB 0.123 38.526 38.487 -0.141 0.000 1.179 349 N HN 0.025 nan 8.380 nan 0.000 0.502 350 F N 1.575 121.413 119.950 -0.186 0.000 2.384 350 F HA 0.319 4.844 4.527 -0.004 0.000 0.338 350 F C 0.765 176.450 175.800 -0.191 0.000 1.103 350 F CA -0.225 57.716 58.000 -0.099 0.000 1.157 350 F CB 0.884 39.947 39.000 0.104 0.000 1.167 350 F HN 0.294 nan 8.300 nan 0.000 0.529 351 H N 2.343 121.618 119.070 0.342 0.000 2.589 351 H HA 0.137 4.691 4.556 -0.003 0.000 0.335 351 H C 0.662 176.127 175.328 0.228 0.000 1.019 351 H CA -0.532 55.693 56.048 0.294 0.000 1.213 351 H CB 1.168 31.049 29.762 0.199 0.000 1.472 351 H HN 0.661 nan 8.280 nan 0.000 0.508 352 H N 2.729 121.829 119.070 0.049 0.000 2.387 352 H HA -0.088 4.467 4.556 -0.003 0.000 0.299 352 H C 0.039 174.853 175.328 -0.856 0.000 1.099 352 H CA 1.748 57.306 56.048 -0.816 0.000 1.315 352 H CB 0.524 29.547 29.762 -1.232 0.000 1.380 352 H HN 0.598 nan 8.280 nan 0.000 0.513 356 H N 0.000 119.125 119.070 0.092 0.000 2.539 356 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 356 H CA 0.000 56.063 56.048 0.025 0.000 1.023 356 H CB 0.000 29.772 29.762 0.016 0.000 1.292 356 H HN 0.000 nan 8.280 nan 0.000 0.496