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 2w90_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMAKHQIGV IGLAVMGKNL ALNIESKGYS VAVYNRLREK TDEFLQEAKG DATA SEQUENCE KNIVGTYSIE EFVNALEKPR KILLMVKAGA PTDATIEQLK PHLEKGDIVI DATA SEQUENCE DGGNTYFKDT QRRNKELAEL GIHFIGTGVS GGEEGALKGP SIMPGGQKEA DATA SEQUENCE HELVRPIFEA IAAKVDGEPC TTYIGPDGAG HYVKMVHNGI EYGDMQLIAE DATA SEQUENCE AYFLLKHVLG MDAAELHEVF ADWNKGELNS YLIEITADIF TKIDEETGKP DATA SEQUENCE LVDVILDKAG QKGTGKWTSQ NALDLGVPLP IITESVFARF LSAMKDERVK DATA SEQUENCE ASKVLAGPAV KPFEGDRAHF IEAVRRALYM SKICSYAQGF AQMKAASEEY DATA SEQUENCE NWNLRYGDIA MIFRGGCIIR AQFLQKIKEA YDRDPALSNL LLDSYFKDIV DATA SEQUENCE ERYQDALREI VATAAMRGIP VPGSASALAY YDSYRTAVLP ANLIQAQRDY DATA SEQUENCE FGAHTYERVD KEGIFHTEWL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -1 G C 0.000 174.984 174.900 0.141 0.000 0.946 -1 G CA 0.000 45.144 45.100 0.073 0.000 0.502 0 H N -0.002 119.071 119.070 0.005 0.000 3.875 0 H HA -0.124 4.431 4.556 -0.002 0.000 0.337 0 H C 0.388 175.723 175.328 0.011 0.000 0.913 0 H CA 0.041 56.090 56.048 0.003 0.000 1.007 0 H CB -0.432 29.328 29.762 -0.005 0.000 1.394 0 H HN 0.610 nan 8.280 nan 0.000 0.352 1 M N 3.765 123.234 119.600 -0.219 0.000 2.327 1 M HA 0.088 4.567 4.480 -0.002 0.000 0.353 1 M C 1.077 177.283 176.300 -0.157 0.000 1.539 1 M CA 1.052 56.272 55.300 -0.133 0.000 1.039 1 M CB -0.055 32.475 32.600 -0.116 0.000 1.967 1 M HN 0.699 nan 8.290 nan 0.000 0.459 2 A N 4.956 127.805 122.820 0.048 0.000 3.052 2 A HA 0.124 4.443 4.320 -0.002 0.000 0.266 2 A C 0.499 178.047 177.584 -0.061 0.000 1.855 2 A CA -0.347 51.732 52.037 0.070 0.000 1.473 2 A CB -0.772 18.237 19.000 0.014 0.000 1.038 2 A HN 0.685 nan 8.150 nan 0.000 0.619 3 K N 1.599 122.005 120.400 0.009 0.000 2.359 3 K HA -0.171 4.148 4.320 -0.002 0.000 0.242 3 K C -0.202 176.347 176.600 -0.084 0.000 1.098 3 K CA 1.162 57.457 56.287 0.013 0.000 1.164 3 K CB -0.567 31.968 32.500 0.057 0.000 0.720 3 K HN 0.770 nan 8.250 nan 0.000 0.500 4 H N 1.481 120.530 119.070 -0.037 0.000 2.496 4 H HA 0.179 4.733 4.556 -0.002 0.000 0.342 4 H C 0.993 176.309 175.328 -0.021 0.000 1.170 4 H CA -0.459 55.577 56.048 -0.020 0.000 1.274 4 H CB 1.309 31.054 29.762 -0.028 0.000 1.538 4 H HN 0.546 nan 8.280 nan 0.000 0.542 5 Q N 0.748 120.616 119.800 0.115 0.000 2.123 5 Q HA 0.124 4.463 4.340 -0.002 0.000 0.199 5 Q C 0.082 176.105 176.000 0.038 0.000 0.966 5 Q CA 1.014 56.865 55.803 0.081 0.000 0.845 5 Q CB 0.694 29.528 28.738 0.160 0.000 0.907 5 Q HN 0.502 nan 8.270 nan 0.000 0.439 6 I N -1.046 119.557 120.570 0.055 0.000 2.894 6 I HA 0.573 4.741 4.170 -0.002 0.000 0.302 6 I C -1.355 174.788 176.117 0.043 0.000 1.188 6 I CA -0.983 60.326 61.300 0.015 0.000 1.014 6 I CB 2.239 40.226 38.000 -0.022 0.000 1.242 6 I HN 0.005 nan 8.210 nan 0.000 0.430 7 G N 4.646 113.484 108.800 0.065 0.000 2.481 7 G HA2 0.662 4.621 3.960 -0.002 0.000 0.315 7 G HA3 0.662 4.621 3.960 -0.002 0.000 0.315 7 G C -1.888 173.254 174.900 0.404 0.000 1.231 7 G CA -0.494 44.738 45.100 0.220 0.000 0.968 7 G HN 0.430 nan 8.290 nan 0.000 0.482 8 V N 2.136 122.297 119.914 0.412 0.000 2.531 8 V HA 0.427 4.545 4.120 -0.002 0.000 0.301 8 V C -0.308 175.811 176.094 0.040 0.000 1.034 8 V CA -0.571 61.844 62.300 0.191 0.000 0.865 8 V CB 1.552 33.434 31.823 0.098 0.000 0.995 8 V HN 0.629 nan 8.190 nan 0.000 0.424 9 I N 4.122 124.644 120.570 -0.081 0.000 2.339 9 I HA 0.752 4.920 4.170 -0.002 0.000 0.290 9 I C 0.628 176.684 176.117 -0.102 0.000 0.994 9 I CA -0.212 60.986 61.300 -0.171 0.000 1.191 9 I CB 1.575 39.461 38.000 -0.190 0.000 1.343 9 I HN 0.883 nan 8.210 nan 0.000 0.458 10 G N 6.416 115.130 108.800 -0.143 0.000 3.435 10 G HA2 -0.083 3.875 3.960 -0.002 0.000 0.683 10 G HA3 -0.083 3.875 3.960 -0.002 0.000 0.683 10 G C -0.890 173.916 174.900 -0.157 0.000 1.189 10 G CA -0.939 44.081 45.100 -0.132 0.000 1.069 10 G HN 0.566 nan 8.290 nan 0.000 0.508 11 L N 2.126 123.241 121.223 -0.181 0.000 3.096 11 L HA 0.558 4.897 4.340 -0.002 0.000 0.272 11 L C 1.308 178.066 176.870 -0.188 0.000 1.311 11 L CA -0.059 54.637 54.840 -0.241 0.000 0.943 11 L CB 0.332 42.234 42.059 -0.261 0.000 1.348 11 L HN 0.884 nan 8.230 nan 0.000 0.562 12 A N -0.080 122.655 122.820 -0.142 0.000 2.280 12 A HA 0.324 4.642 4.320 -0.002 0.000 0.268 12 A C 1.502 179.012 177.584 -0.123 0.000 1.111 12 A CA -0.274 51.700 52.037 -0.106 0.000 0.814 12 A CB 0.568 19.524 19.000 -0.073 0.000 1.093 12 A HN 0.089 nan 8.150 nan 0.000 0.498 13 V N -0.267 119.597 119.914 -0.084 0.000 2.380 13 V HA -0.298 3.821 4.120 -0.002 0.000 0.251 13 V C 2.430 178.474 176.094 -0.084 0.000 1.063 13 V CA 2.704 64.958 62.300 -0.076 0.000 1.055 13 V CB -0.992 30.807 31.823 -0.039 0.000 0.657 13 V HN 0.871 nan 8.190 nan 0.000 0.455 14 M N 1.053 120.610 119.600 -0.073 0.000 2.099 14 M HA -0.012 4.467 4.480 -0.002 0.000 0.262 14 M C 2.048 178.301 176.300 -0.078 0.000 1.067 14 M CA 2.177 57.441 55.300 -0.060 0.000 1.124 14 M CB -1.100 31.474 32.600 -0.044 0.000 1.353 14 M HN 0.303 nan 8.290 nan 0.000 0.410 15 G N -0.715 108.020 108.800 -0.108 0.000 2.408 15 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 15 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 15 G C 1.644 176.414 174.900 -0.216 0.000 1.150 15 G CA 0.619 45.643 45.100 -0.127 0.000 0.776 15 G HN 0.431 nan 8.290 nan 0.000 0.542 16 K N 0.358 120.549 120.400 -0.349 0.000 2.026 16 K HA -0.087 4.231 4.320 -0.002 0.000 0.208 16 K C 2.328 178.799 176.600 -0.215 0.000 1.048 16 K CA 1.310 57.228 56.287 -0.615 0.000 0.929 16 K CB -0.141 31.984 32.500 -0.625 0.000 0.713 16 K HN 0.139 nan 8.250 nan 0.000 0.439 17 N N 1.063 119.706 118.700 -0.096 0.000 2.216 17 N HA -0.067 4.672 4.740 -0.002 0.000 0.183 17 N C 1.839 177.361 175.510 0.021 0.000 1.017 17 N CA 0.786 53.836 53.050 0.000 0.000 0.861 17 N CB -0.230 38.255 38.487 -0.003 0.000 0.986 17 N HN 0.093 nan 8.380 nan 0.000 0.428 18 L N 0.452 121.672 121.223 -0.005 0.000 2.083 18 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 18 L C 2.293 179.198 176.870 0.059 0.000 1.083 18 L CA 1.103 55.957 54.840 0.024 0.000 0.752 18 L CB -0.490 41.577 42.059 0.013 0.000 0.899 18 L HN 0.137 nan 8.230 nan 0.000 0.433 19 A N 0.202 123.054 122.820 0.053 0.000 1.883 19 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 19 A C 2.219 179.925 177.584 0.203 0.000 1.186 19 A CA 1.538 53.658 52.037 0.139 0.000 0.624 19 A CB -0.714 18.385 19.000 0.164 0.000 0.822 19 A HN 0.361 nan 8.150 nan 0.000 0.444 20 L N -0.467 120.891 121.223 0.225 0.000 2.056 20 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 20 L C 2.577 179.528 176.870 0.134 0.000 1.078 20 L CA 1.297 56.258 54.840 0.201 0.000 0.749 20 L CB -0.645 41.539 42.059 0.207 0.000 0.901 20 L HN 0.448 nan 8.230 nan 0.000 0.433 21 N N 1.080 119.846 118.700 0.110 0.000 2.036 21 N HA -0.215 4.524 4.740 -0.002 0.000 0.195 21 N C 1.817 177.399 175.510 0.119 0.000 1.037 21 N CA 1.766 54.873 53.050 0.095 0.000 0.855 21 N CB -0.201 38.330 38.487 0.073 0.000 1.033 21 N HN 0.239 nan 8.380 nan 0.000 0.423 22 I N 0.847 121.493 120.570 0.127 0.000 2.163 22 I HA -0.211 3.958 4.170 -0.002 0.000 0.243 22 I C 2.458 178.711 176.117 0.227 0.000 1.085 22 I CA 1.121 62.516 61.300 0.158 0.000 1.347 22 I CB -0.330 37.736 38.000 0.109 0.000 1.044 22 I HN 0.258 nan 8.210 nan 0.000 0.408 23 E N 1.021 121.329 120.200 0.180 0.000 2.110 23 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 23 E C 2.226 178.895 176.600 0.115 0.000 0.988 23 E CA 1.776 58.270 56.400 0.156 0.000 0.804 23 E CB -0.051 29.728 29.700 0.131 0.000 0.745 23 E HN 0.516 nan 8.360 nan 0.000 0.458 24 S N -0.213 115.551 115.700 0.107 0.000 2.474 24 S HA -0.049 4.420 4.470 -0.002 0.000 0.235 24 S C 1.542 176.183 174.600 0.068 0.000 0.997 24 S CA 0.619 58.864 58.200 0.075 0.000 0.949 24 S CB 0.008 63.250 63.200 0.071 0.000 0.766 24 S HN -0.033 nan 8.310 nan 0.000 0.517 25 K N 0.989 121.456 120.400 0.112 0.000 2.417 25 K HA 0.391 4.709 4.320 -0.002 0.000 0.196 25 K C 1.140 177.709 176.600 -0.051 0.000 1.023 25 K CA 0.325 56.673 56.287 0.103 0.000 1.122 25 K CB -0.173 32.480 32.500 0.256 0.000 0.850 25 K HN 0.516 nan 8.250 nan 0.000 0.521 26 G N 0.107 108.864 108.800 -0.072 0.000 2.132 26 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.234 26 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.234 26 G C -0.547 174.129 174.900 -0.372 0.000 0.989 26 G CA -0.295 44.679 45.100 -0.211 0.000 0.676 26 G HN 0.224 nan 8.290 nan 0.000 0.522 27 Y N 1.317 121.629 120.300 0.020 0.000 2.361 27 Y HA 0.588 5.137 4.550 -0.002 0.000 0.332 27 Y C 1.018 176.946 175.900 0.047 0.000 1.101 27 Y CA -0.324 57.789 58.100 0.022 0.000 1.137 27 Y CB 1.734 40.206 38.460 0.021 0.000 1.207 27 Y HN 0.360 nan 8.280 nan 0.000 0.463 28 S N 1.562 117.379 115.700 0.195 0.000 2.525 28 S HA 0.765 5.234 4.470 -0.002 0.000 0.278 28 S C -0.885 173.886 174.600 0.285 0.000 1.234 28 S CA -0.684 57.641 58.200 0.208 0.000 1.058 28 S CB 0.920 64.173 63.200 0.089 0.000 0.983 28 S HN 0.381 nan 8.310 nan 0.000 0.495 29 V N 1.780 121.864 119.914 0.284 0.000 2.656 29 V HA 0.814 4.932 4.120 -0.002 0.000 0.307 29 V C 0.110 176.220 176.094 0.026 0.000 1.051 29 V CA -0.842 61.562 62.300 0.174 0.000 0.893 29 V CB 1.455 33.381 31.823 0.172 0.000 0.999 29 V HN 1.198 nan 8.190 nan 0.000 0.426 30 A N 4.027 126.829 122.820 -0.030 0.000 2.304 30 A HA 0.914 5.233 4.320 -0.002 0.000 0.323 30 A C -0.413 177.293 177.584 0.202 0.000 1.195 30 A CA -0.546 51.424 52.037 -0.110 0.000 0.826 30 A CB 1.518 20.354 19.000 -0.275 0.000 1.184 30 A HN 1.499 nan 8.150 nan 0.000 0.496 31 V N 0.349 120.381 119.914 0.196 0.000 2.960 31 V HA 0.920 5.039 4.120 -0.002 0.000 0.315 31 V C -0.871 175.341 176.094 0.198 0.000 1.087 31 V CA -0.857 61.586 62.300 0.238 0.000 0.982 31 V CB 1.424 33.374 31.823 0.212 0.000 1.039 31 V HN 1.179 nan 8.190 nan 0.000 0.437 32 Y N 2.372 122.604 120.300 -0.115 0.000 2.552 32 Y HA 0.754 5.303 4.550 -0.002 0.000 0.337 32 Y C -1.232 174.541 175.900 -0.212 0.000 1.094 32 Y CA -0.727 57.236 58.100 -0.228 0.000 1.028 32 Y CB 2.209 40.429 38.460 -0.399 0.000 1.321 32 Y HN 1.027 nan 8.280 nan 0.000 0.456 33 N N 2.863 120.923 118.700 -1.066 0.000 2.406 33 N HA 0.274 5.013 4.740 -0.002 0.000 0.283 33 N C 0.005 174.927 175.510 -0.979 0.000 1.074 33 N CA -0.650 51.891 53.050 -0.848 0.000 0.916 33 N CB 1.683 39.950 38.487 -0.368 0.000 1.639 33 N HN 0.695 nan 8.380 nan 0.000 0.485 34 R N 2.914 122.980 120.500 -0.723 0.000 2.096 34 R HA 0.078 4.417 4.340 -0.002 0.000 0.240 34 R C 0.045 176.235 176.300 -0.183 0.000 1.139 34 R CA 1.410 57.304 56.100 -0.344 0.000 0.952 34 R CB -0.613 29.614 30.300 -0.123 0.000 0.854 34 R HN 0.638 nan 8.270 nan 0.000 0.436 35 L N 2.397 123.526 121.223 -0.156 0.000 2.369 35 L HA 0.122 4.460 4.340 -0.002 0.000 0.279 35 L C 0.820 177.649 176.870 -0.069 0.000 1.108 35 L CA 0.051 54.843 54.840 -0.080 0.000 0.852 35 L CB 0.613 42.634 42.059 -0.063 0.000 1.169 35 L HN 0.400 nan 8.230 nan 0.000 0.452 36 R N 2.432 122.924 120.500 -0.014 0.000 2.081 36 R HA -0.201 4.137 4.340 -0.002 0.000 0.235 36 R C 1.724 178.060 176.300 0.060 0.000 1.131 36 R CA 1.770 57.899 56.100 0.048 0.000 0.960 36 R CB -0.134 30.209 30.300 0.071 0.000 0.856 36 R HN 0.776 nan 8.270 nan 0.000 0.436 37 E N 1.791 122.010 120.200 0.032 0.000 2.204 37 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 37 E C 1.481 178.107 176.600 0.043 0.000 0.990 37 E CA 1.120 57.543 56.400 0.038 0.000 0.821 37 E CB -0.142 29.571 29.700 0.020 0.000 0.750 37 E HN 0.313 nan 8.360 nan 0.000 0.477 38 K N 0.472 120.882 120.400 0.017 0.000 2.097 38 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 38 K C 2.254 178.893 176.600 0.064 0.000 1.050 38 K CA 1.763 58.059 56.287 0.015 0.000 0.938 38 K CB -0.116 32.358 32.500 -0.043 0.000 0.718 38 K HN 0.134 nan 8.250 nan 0.000 0.442 39 T N 1.588 116.176 114.554 0.058 0.000 2.708 39 T HA -0.129 4.220 4.350 -0.002 0.000 0.266 39 T C 1.267 176.073 174.700 0.177 0.000 1.037 39 T CA 1.518 63.683 62.100 0.109 0.000 1.146 39 T CB -0.280 68.609 68.868 0.034 0.000 0.865 39 T HN 0.180 nan 8.240 nan 0.000 0.435 40 D N 1.252 121.757 120.400 0.175 0.000 2.092 40 D HA -0.088 4.551 4.640 -0.002 0.000 0.193 40 D C 2.226 178.591 176.300 0.109 0.000 0.994 40 D CA 1.146 55.235 54.000 0.148 0.000 0.828 40 D CB -0.354 40.510 40.800 0.107 0.000 0.963 40 D HN 0.509 nan 8.370 nan 0.000 0.450 41 E N -0.168 120.095 120.200 0.106 0.000 2.049 41 E HA -0.196 4.153 4.350 -0.002 0.000 0.198 41 E C 1.958 178.649 176.600 0.152 0.000 1.007 41 E CA 0.737 57.199 56.400 0.103 0.000 0.809 41 E CB -0.256 29.500 29.700 0.094 0.000 0.749 41 E HN 0.177 nan 8.360 nan 0.000 0.450 42 F N 1.267 121.226 119.950 0.014 0.000 2.161 42 F HA -0.149 4.377 4.527 -0.002 0.000 0.300 42 F C 1.826 177.638 175.800 0.020 0.000 1.089 42 F CA 1.223 59.230 58.000 0.011 0.000 1.282 42 F CB -0.232 38.767 39.000 -0.001 0.000 1.010 42 F HN -0.058 nan 8.300 nan 0.000 0.485 43 L N 0.173 121.344 121.223 -0.087 0.000 2.131 43 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 43 L C 2.540 179.328 176.870 -0.135 0.000 1.092 43 L CA 1.574 56.310 54.840 -0.174 0.000 0.759 43 L CB -0.822 41.224 42.059 -0.023 0.000 0.903 43 L HN 0.314 nan 8.230 nan 0.000 0.435 44 Q N -0.431 119.336 119.800 -0.055 0.000 2.378 44 Q HA -0.142 4.197 4.340 -0.002 0.000 0.205 44 Q C 1.420 177.391 176.000 -0.049 0.000 0.954 44 Q CA 0.849 56.629 55.803 -0.037 0.000 0.901 44 Q CB -0.116 28.621 28.738 -0.001 0.000 0.981 44 Q HN 0.546 nan 8.270 nan 0.000 0.483 45 E N 1.148 121.308 120.200 -0.067 0.000 2.230 45 E HA 0.041 4.390 4.350 -0.002 0.000 0.192 45 E C 0.855 177.372 176.600 -0.139 0.000 0.987 45 E CA 0.718 57.090 56.400 -0.047 0.000 0.841 45 E CB 0.265 30.009 29.700 0.074 0.000 0.783 45 E HN 0.434 nan 8.360 nan 0.000 0.481 46 A N 1.282 123.917 122.820 -0.308 0.000 2.708 46 A HA 0.135 4.454 4.320 -0.002 0.000 0.293 46 A C -0.196 177.277 177.584 -0.185 0.000 1.303 46 A CA -0.330 51.508 52.037 -0.332 0.000 0.949 46 A CB -0.104 18.483 19.000 -0.688 0.000 1.121 46 A HN -0.059 nan 8.150 nan 0.000 0.542 47 K N 0.023 120.355 120.400 -0.114 0.000 2.447 47 K HA 0.309 4.627 4.320 -0.002 0.000 0.281 47 K C 1.192 177.765 176.600 -0.046 0.000 1.031 47 K CA 0.934 57.181 56.287 -0.066 0.000 1.019 47 K CB 0.243 32.718 32.500 -0.041 0.000 0.918 47 K HN 0.743 nan 8.250 nan 0.000 0.476 48 G N 2.564 111.344 108.800 -0.033 0.000 2.176 48 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.253 48 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.253 48 G C -0.174 174.717 174.900 -0.015 0.000 0.979 48 G CA 0.021 45.110 45.100 -0.018 0.000 0.641 48 G HN 0.532 nan 8.290 nan 0.000 0.530 49 K N 0.151 120.534 120.400 -0.028 0.000 2.123 49 K HA 0.416 4.734 4.320 -0.002 0.000 0.248 49 K C -0.301 176.302 176.600 0.005 0.000 0.969 49 K CA -0.946 55.333 56.287 -0.013 0.000 0.882 49 K CB 0.609 33.090 32.500 -0.031 0.000 1.080 49 K HN 0.028 nan 8.250 nan 0.000 0.441 50 N N 2.482 121.205 118.700 0.038 0.000 3.124 50 N HA 0.181 4.920 4.740 -0.002 0.000 0.284 50 N C -0.840 174.742 175.510 0.119 0.000 1.209 50 N CA 0.338 53.438 53.050 0.083 0.000 1.149 50 N CB -0.244 38.290 38.487 0.079 0.000 1.434 50 N HN 0.382 nan 8.380 nan 0.000 0.529 51 I N 0.341 120.949 120.570 0.063 0.000 2.534 51 I HA 0.258 4.427 4.170 -0.002 0.000 0.288 51 I C -0.611 175.489 176.117 -0.028 0.000 1.077 51 I CA -0.886 60.430 61.300 0.027 0.000 1.051 51 I CB 2.641 40.623 38.000 -0.030 0.000 1.234 51 I HN -0.143 nan 8.210 nan 0.000 0.425 52 V N 5.413 125.256 119.914 -0.117 0.000 2.628 52 V HA 0.783 4.901 4.120 -0.002 0.000 0.306 52 V C 0.283 176.307 176.094 -0.116 0.000 1.045 52 V CA -0.213 62.004 62.300 -0.138 0.000 0.905 52 V CB 1.975 33.635 31.823 -0.271 0.000 0.997 52 V HN 0.814 nan 8.190 nan 0.000 0.436 53 G N 3.358 112.107 108.800 -0.086 0.000 2.420 53 G HA2 0.607 4.566 3.960 -0.002 0.000 0.284 53 G HA3 0.607 4.566 3.960 -0.002 0.000 0.284 53 G C -0.206 174.501 174.900 -0.323 0.000 1.177 53 G CA 0.256 45.230 45.100 -0.210 0.000 0.841 53 G HN 1.066 nan 8.290 nan 0.000 0.527 54 T N -1.669 112.630 114.554 -0.424 0.000 2.906 54 T HA 0.518 4.867 4.350 -0.002 0.000 0.295 54 T C -0.587 173.860 174.700 -0.422 0.000 1.075 54 T CA -0.734 61.195 62.100 -0.284 0.000 1.005 54 T CB 1.809 70.689 68.868 0.019 0.000 1.136 54 T HN 0.405 nan 8.240 nan 0.000 0.498 55 Y N 0.558 120.983 120.300 0.209 0.000 2.707 55 Y HA 0.539 5.088 4.550 -0.002 0.000 0.249 55 Y C 0.912 176.954 175.900 0.236 0.000 1.166 55 Y CA -0.506 57.736 58.100 0.236 0.000 1.184 55 Y CB 0.571 39.106 38.460 0.124 0.000 1.240 55 Y HN 1.025 nan 8.280 nan 0.000 0.547 56 S N -1.939 113.870 115.700 0.183 0.000 2.547 56 S HA 0.382 4.850 4.470 -0.002 0.000 0.270 56 S C 0.295 174.660 174.600 -0.392 0.000 1.150 56 S CA -0.766 57.419 58.200 -0.024 0.000 0.850 56 S CB 0.441 63.653 63.200 0.020 0.000 1.118 56 S HN 0.135 nan 8.310 nan 0.000 0.461 57 I N 1.436 121.688 120.570 -0.531 0.000 2.335 57 I HA -0.156 4.012 4.170 -0.002 0.000 0.251 57 I C 2.709 178.662 176.117 -0.273 0.000 1.129 57 I CA 1.806 62.828 61.300 -0.463 0.000 1.402 57 I CB -0.188 37.660 38.000 -0.253 0.000 1.069 57 I HN 0.944 nan 8.210 nan 0.000 0.424 58 E N 1.026 121.012 120.200 -0.356 0.000 2.017 58 E HA -0.316 4.033 4.350 -0.002 0.000 0.193 58 E C 2.137 178.596 176.600 -0.236 0.000 0.997 58 E CA 1.708 57.820 56.400 -0.480 0.000 0.804 58 E CB -0.110 29.366 29.700 -0.374 0.000 0.757 58 E HN 0.448 nan 8.360 nan 0.000 0.448 59 E N -0.442 119.680 120.200 -0.130 0.000 2.085 59 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 59 E C 1.977 178.543 176.600 -0.058 0.000 0.994 59 E CA 1.312 57.675 56.400 -0.062 0.000 0.801 59 E CB -0.314 29.392 29.700 0.011 0.000 0.743 59 E HN 0.332 nan 8.360 nan 0.000 0.453 60 F N 0.763 120.592 119.950 -0.201 0.000 2.095 60 F HA -0.220 4.306 4.527 -0.002 0.000 0.298 60 F C 2.029 177.752 175.800 -0.128 0.000 1.104 60 F CA 1.504 59.397 58.000 -0.177 0.000 1.232 60 F CB -0.391 38.445 39.000 -0.273 0.000 0.987 60 F HN -0.102 nan 8.300 nan 0.000 0.475 61 V N 1.191 121.013 119.914 -0.154 0.000 2.427 61 V HA -0.302 3.816 4.120 -0.002 0.000 0.248 61 V C 2.017 177.996 176.094 -0.192 0.000 1.051 61 V CA 2.025 64.210 62.300 -0.190 0.000 1.048 61 V CB -1.216 30.589 31.823 -0.030 0.000 0.666 61 V HN 0.616 nan 8.190 nan 0.000 0.456 62 N N 1.138 119.743 118.700 -0.158 0.000 2.459 62 N HA -0.042 4.697 4.740 -0.002 0.000 0.181 62 N C 1.390 176.821 175.510 -0.132 0.000 1.046 62 N CA 1.160 54.136 53.050 -0.123 0.000 0.904 62 N CB -0.180 38.246 38.487 -0.102 0.000 0.964 62 N HN 0.364 nan 8.380 nan 0.000 0.444 63 A N 0.013 122.730 122.820 -0.172 0.000 2.238 63 A HA 0.271 4.590 4.320 -0.002 0.000 0.208 63 A C 0.353 177.880 177.584 -0.095 0.000 1.177 63 A CA -0.001 51.959 52.037 -0.127 0.000 0.804 63 A CB -0.179 18.725 19.000 -0.160 0.000 0.823 63 A HN 0.312 nan 8.150 nan 0.000 0.482 64 L N 0.164 121.294 121.223 -0.155 0.000 2.334 64 L HA 0.323 4.662 4.340 -0.002 0.000 0.276 64 L C -0.141 176.691 176.870 -0.062 0.000 1.014 64 L CA -0.796 53.971 54.840 -0.121 0.000 0.815 64 L CB 1.700 43.626 42.059 -0.222 0.000 1.268 64 L HN 0.201 nan 8.230 nan 0.000 0.428 65 E N 2.352 122.536 120.200 -0.027 0.000 2.502 65 E HA 0.003 4.352 4.350 -0.002 0.000 0.261 65 E C -0.656 175.932 176.600 -0.020 0.000 0.974 65 E CA 0.388 56.780 56.400 -0.013 0.000 0.936 65 E CB 0.647 30.345 29.700 -0.003 0.000 0.926 65 E HN 0.333 nan 8.360 nan 0.000 0.459 66 K N 3.882 124.276 120.400 -0.011 0.000 2.174 66 K HA 0.231 4.550 4.320 -0.002 0.000 0.275 66 K C -2.042 174.555 176.600 -0.004 0.000 1.015 66 K CA -1.658 54.625 56.287 -0.008 0.000 0.933 66 K CB 0.441 32.939 32.500 -0.003 0.000 1.025 66 K HN 0.355 nan 8.250 nan 0.000 0.463 67 P HA 0.080 nan 4.420 nan 0.000 0.271 67 P C -0.788 176.510 177.300 -0.004 0.000 1.216 67 P CA -0.079 63.025 63.100 0.006 0.000 0.776 67 P CB 0.620 32.335 31.700 0.025 0.000 0.881 68 R N 2.244 122.742 120.500 -0.003 0.000 2.543 68 R HA 0.263 4.602 4.340 -0.002 0.000 0.277 68 R C 0.261 176.562 176.300 0.000 0.000 1.074 68 R CA -0.113 55.977 56.100 -0.016 0.000 1.076 68 R CB 0.593 30.879 30.300 -0.023 0.000 0.993 68 R HN 0.431 nan 8.270 nan 0.000 0.459 69 K N 3.460 123.851 120.400 -0.016 0.000 2.450 69 K HA 0.421 4.740 4.320 -0.002 0.000 0.257 69 K C -0.751 175.871 176.600 0.037 0.000 0.953 69 K CA -0.293 55.988 56.287 -0.009 0.000 0.844 69 K CB 1.559 34.016 32.500 -0.072 0.000 1.103 69 K HN 0.389 nan 8.250 nan 0.000 0.429 70 I N 3.866 124.495 120.570 0.099 0.000 2.447 70 I HA 0.266 4.435 4.170 -0.002 0.000 0.287 70 I C -0.734 175.482 176.117 0.164 0.000 1.023 70 I CA -0.778 60.646 61.300 0.207 0.000 1.083 70 I CB 1.567 39.743 38.000 0.294 0.000 1.245 70 I HN 0.412 nan 8.210 nan 0.000 0.434 71 L N 7.299 128.621 121.223 0.164 0.000 2.257 71 L HA 0.510 4.849 4.340 -0.002 0.000 0.290 71 L C -0.788 176.140 176.870 0.095 0.000 1.044 71 L CA -0.670 54.239 54.840 0.115 0.000 0.810 71 L CB 1.028 43.151 42.059 0.106 0.000 1.193 71 L HN 0.549 nan 8.230 nan 0.000 0.425 72 L N 6.450 127.722 121.223 0.082 0.000 2.265 72 L HA 0.329 4.668 4.340 -0.002 0.000 0.288 72 L C 0.002 176.900 176.870 0.045 0.000 1.058 72 L CA -0.156 54.723 54.840 0.066 0.000 0.809 72 L CB 1.207 43.330 42.059 0.107 0.000 1.179 72 L HN 0.607 nan 8.230 nan 0.000 0.429 73 M N 5.706 125.314 119.600 0.013 0.000 2.944 73 M HA 0.276 4.754 4.480 -0.002 0.000 0.235 73 M C -0.488 175.803 176.300 -0.015 0.000 1.188 73 M CA -0.270 55.029 55.300 -0.001 0.000 0.688 73 M CB 0.794 33.379 32.600 -0.025 0.000 1.406 73 M HN 0.365 nan 8.290 nan 0.000 0.479 74 V N -1.200 118.717 119.914 0.005 0.000 3.113 74 V HA 0.718 4.837 4.120 -0.002 0.000 0.316 74 V C 0.103 176.205 176.094 0.013 0.000 1.125 74 V CA -1.310 60.989 62.300 -0.003 0.000 1.026 74 V CB 1.953 33.777 31.823 0.001 0.000 1.080 74 V HN 0.480 nan 8.190 nan 0.000 0.444 75 K N 1.970 122.373 120.400 0.006 0.000 2.550 75 K HA 0.389 4.708 4.320 -0.002 0.000 0.280 75 K C 0.332 176.952 176.600 0.033 0.000 0.987 75 K CA 1.119 57.415 56.287 0.015 0.000 1.048 75 K CB 0.118 32.623 32.500 0.008 0.000 0.879 75 K HN 1.306 nan 8.250 nan 0.000 0.491 76 A N 3.343 126.190 122.820 0.045 0.000 2.445 76 A HA 0.506 4.824 4.320 -0.002 0.000 0.242 76 A C 1.013 178.631 177.584 0.056 0.000 1.075 76 A CA 0.620 52.695 52.037 0.064 0.000 0.777 76 A CB -0.524 18.538 19.000 0.103 0.000 1.013 76 A HN 1.116 nan 8.150 nan 0.000 0.493 77 G N 0.317 109.148 108.800 0.053 0.000 2.662 77 G HA2 0.181 4.139 3.960 -0.002 0.000 0.236 77 G HA3 0.181 4.139 3.960 -0.002 0.000 0.236 77 G C 1.277 176.193 174.900 0.027 0.000 1.212 77 G CA 1.127 46.250 45.100 0.038 0.000 0.968 77 G HN 1.981 nan 8.290 nan 0.000 0.576 78 A N 1.007 123.839 122.820 0.020 0.000 1.883 78 A HA 0.153 4.472 4.320 -0.002 0.000 0.217 78 A C 0.681 178.276 177.584 0.019 0.000 1.186 78 A CA 3.368 55.414 52.037 0.014 0.000 0.624 78 A CB -1.575 17.431 19.000 0.011 0.000 0.822 78 A HN 0.526 nan 8.150 nan 0.000 0.444 79 P HA -0.105 nan 4.420 nan 0.000 0.216 79 P C 1.450 178.770 177.300 0.034 0.000 1.150 79 P CA 1.818 64.933 63.100 0.024 0.000 0.837 79 P CB -0.218 31.493 31.700 0.018 0.000 0.786 80 T N -0.823 113.756 114.554 0.042 0.000 2.777 80 T HA -0.116 4.232 4.350 -0.002 0.000 0.266 80 T C 1.369 176.102 174.700 0.054 0.000 1.040 80 T CA 1.430 63.567 62.100 0.062 0.000 1.141 80 T CB -0.878 68.039 68.868 0.081 0.000 0.868 80 T HN 0.151 nan 8.240 nan 0.000 0.444 81 D N 1.148 121.566 120.400 0.030 0.000 2.183 81 D HA 0.054 4.692 4.640 -0.002 0.000 0.203 81 D C 2.361 178.667 176.300 0.010 0.000 0.969 81 D CA 0.940 54.944 54.000 0.006 0.000 0.842 81 D CB -0.236 40.558 40.800 -0.010 0.000 0.957 81 D HN 0.374 nan 8.370 nan 0.000 0.484 82 A N 0.675 123.506 122.820 0.019 0.000 1.877 82 A HA -0.169 4.149 4.320 -0.002 0.000 0.216 82 A C 2.394 179.998 177.584 0.034 0.000 1.186 82 A CA 2.044 54.095 52.037 0.023 0.000 0.620 82 A CB -0.922 18.093 19.000 0.026 0.000 0.822 82 A HN 0.177 nan 8.150 nan 0.000 0.443 83 T N 0.383 114.965 114.554 0.045 0.000 2.674 83 T HA -0.123 4.225 4.350 -0.002 0.000 0.265 83 T C 1.802 176.536 174.700 0.056 0.000 1.039 83 T CA 1.606 63.741 62.100 0.058 0.000 1.150 83 T CB -0.458 68.449 68.868 0.065 0.000 0.864 83 T HN 0.406 nan 8.240 nan 0.000 0.427 84 I N 0.795 121.398 120.570 0.055 0.000 2.264 84 I HA -0.184 3.984 4.170 -0.002 0.000 0.248 84 I C 2.695 178.822 176.117 0.018 0.000 1.111 84 I CA 1.247 62.574 61.300 0.045 0.000 1.382 84 I CB -0.267 37.738 38.000 0.008 0.000 1.060 84 I HN 0.174 nan 8.210 nan 0.000 0.418 85 E N 0.403 120.607 120.200 0.006 0.000 2.150 85 E HA -0.198 4.150 4.350 -0.002 0.000 0.193 85 E C 2.143 178.740 176.600 -0.005 0.000 0.985 85 E CA 1.107 57.501 56.400 -0.009 0.000 0.814 85 E CB 0.054 29.748 29.700 -0.010 0.000 0.752 85 E HN 0.367 nan 8.360 nan 0.000 0.466 86 Q N -0.437 119.376 119.800 0.021 0.000 2.245 86 Q HA 0.010 4.348 4.340 -0.002 0.000 0.201 86 Q C 2.306 178.351 176.000 0.076 0.000 0.955 86 Q CA 0.554 56.380 55.803 0.040 0.000 0.870 86 Q CB 0.008 28.784 28.738 0.063 0.000 0.945 86 Q HN 0.367 nan 8.270 nan 0.000 0.461 87 L N 0.546 121.817 121.223 0.080 0.000 2.056 87 L HA -0.163 4.175 4.340 -0.002 0.000 0.207 87 L C 2.389 179.294 176.870 0.058 0.000 1.078 87 L CA 1.062 55.978 54.840 0.126 0.000 0.749 87 L CB -0.346 41.787 42.059 0.122 0.000 0.901 87 L HN 0.133 nan 8.230 nan 0.000 0.433 88 K N -0.042 120.357 120.400 -0.002 0.000 2.052 88 K HA -0.214 4.105 4.320 -0.002 0.000 0.215 88 K C -0.367 176.175 176.600 -0.097 0.000 1.053 88 K CA 2.078 58.341 56.287 -0.039 0.000 0.934 88 K CB -1.312 31.159 32.500 -0.049 0.000 0.717 88 K HN 0.320 nan 8.250 nan 0.000 0.450 89 P HA -0.158 nan 4.420 nan 0.000 0.219 89 P C 0.509 177.629 177.300 -0.299 0.000 1.146 89 P CA 1.644 64.562 63.100 -0.304 0.000 0.808 89 P CB -0.064 31.351 31.700 -0.474 0.000 0.779 90 H N -1.903 117.168 119.070 0.001 0.000 2.563 90 H HA 0.224 4.779 4.556 -0.002 0.000 0.264 90 H C 1.213 176.541 175.328 -0.000 0.000 0.957 90 H CA -0.422 55.626 56.048 0.000 0.000 1.173 90 H CB -0.050 29.715 29.762 0.003 0.000 1.420 90 H HN 0.066 nan 8.280 nan 0.000 0.551 91 L N 0.868 122.140 121.223 0.082 0.000 2.454 91 L HA 0.285 4.623 4.340 -0.002 0.000 0.256 91 L C 0.012 176.892 176.870 0.017 0.000 1.136 91 L CA -0.249 54.622 54.840 0.052 0.000 0.804 91 L CB 1.192 43.279 42.059 0.048 0.000 1.181 91 L HN 0.258 nan 8.230 nan 0.000 0.469 92 E N -0.315 119.887 120.200 0.004 0.000 2.369 92 E HA 0.285 4.634 4.350 -0.002 0.000 0.270 92 E C -1.244 175.334 176.600 -0.037 0.000 0.909 92 E CA -1.135 55.257 56.400 -0.013 0.000 0.775 92 E CB 1.730 31.427 29.700 -0.005 0.000 1.270 92 E HN 0.190 nan 8.360 nan 0.000 0.445 93 K N 0.719 121.092 120.400 -0.045 0.000 2.404 93 K HA 0.065 4.384 4.320 -0.002 0.000 0.271 93 K C 0.725 177.278 176.600 -0.078 0.000 1.130 93 K CA 1.652 57.896 56.287 -0.072 0.000 1.181 93 K CB -0.405 32.069 32.500 -0.043 0.000 0.840 93 K HN 0.788 nan 8.250 nan 0.000 0.483 94 G N 2.593 111.295 108.800 -0.163 0.000 2.316 94 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.203 94 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.203 94 G C -0.238 174.642 174.900 -0.034 0.000 0.999 94 G CA -0.277 44.762 45.100 -0.102 0.000 0.649 94 G HN 0.600 nan 8.290 nan 0.000 0.489 95 D N 0.478 120.854 120.400 -0.041 0.000 2.368 95 D HA 0.511 5.149 4.640 -0.002 0.000 0.240 95 D C 0.702 177.037 176.300 0.058 0.000 1.169 95 D CA 0.509 54.519 54.000 0.017 0.000 0.906 95 D CB 0.870 41.681 40.800 0.018 0.000 1.187 95 D HN 0.368 nan 8.370 nan 0.000 0.435 96 I N 0.959 121.586 120.570 0.095 0.000 2.439 96 I HA 0.157 4.325 4.170 -0.002 0.000 0.283 96 I C -0.683 175.511 176.117 0.129 0.000 1.023 96 I CA -0.847 60.535 61.300 0.136 0.000 1.100 96 I CB 1.812 39.869 38.000 0.096 0.000 1.238 96 I HN -0.115 nan 8.210 nan 0.000 0.445 97 V N 7.297 127.326 119.914 0.191 0.000 2.394 97 V HA 0.453 4.571 4.120 -0.002 0.000 0.282 97 V C 0.057 176.170 176.094 0.031 0.000 1.031 97 V CA -0.390 62.033 62.300 0.205 0.000 0.881 97 V CB 1.684 33.731 31.823 0.373 0.000 0.982 97 V HN 0.470 nan 8.190 nan 0.000 0.451 98 I N 3.902 124.464 120.570 -0.013 0.000 2.355 98 I HA 0.369 4.537 4.170 -0.002 0.000 0.288 98 I C -0.532 175.521 176.117 -0.108 0.000 0.999 98 I CA -0.341 60.889 61.300 -0.116 0.000 1.163 98 I CB 1.679 39.713 38.000 0.056 0.000 1.316 98 I HN 0.539 nan 8.210 nan 0.000 0.454 99 D N 4.895 125.138 120.400 -0.262 0.000 2.317 99 D HA 0.328 4.967 4.640 -0.002 0.000 0.234 99 D C 0.869 177.211 176.300 0.070 0.000 1.112 99 D CA -0.365 53.632 54.000 -0.004 0.000 0.840 99 D CB 1.702 42.594 40.800 0.153 0.000 1.078 99 D HN 0.660 nan 8.370 nan 0.000 0.486 100 G N 2.599 111.446 108.800 0.078 0.000 3.126 100 G HA2 0.287 4.246 3.960 -0.002 0.000 0.224 100 G HA3 0.287 4.246 3.960 -0.002 0.000 0.224 100 G C 0.786 175.756 174.900 0.118 0.000 1.142 100 G CA -0.047 45.094 45.100 0.068 0.000 0.759 100 G HN 0.574 nan 8.290 nan 0.000 0.550 101 G N -0.175 108.710 108.800 0.142 0.000 2.651 101 G HA2 0.145 4.103 3.960 -0.002 0.000 0.260 101 G HA3 0.145 4.103 3.960 -0.002 0.000 0.260 101 G C 0.044 175.013 174.900 0.115 0.000 1.216 101 G CA -0.719 44.439 45.100 0.097 0.000 0.913 101 G HN 0.256 nan 8.290 nan 0.000 0.535 102 N N 0.158 118.903 118.700 0.076 0.000 2.895 102 N HA 0.079 4.817 4.740 -0.002 0.000 0.277 102 N C -0.291 175.311 175.510 0.154 0.000 1.185 102 N CA -0.193 52.919 53.050 0.103 0.000 1.106 102 N CB -0.044 38.470 38.487 0.045 0.000 1.422 102 N HN 0.250 nan 8.380 nan 0.000 0.521 103 T N 2.018 116.509 114.554 -0.104 0.000 2.907 103 T HA 0.059 4.408 4.350 -0.002 0.000 0.284 103 T C -0.364 174.306 174.700 -0.050 0.000 1.004 103 T CA -0.236 61.756 62.100 -0.179 0.000 1.063 103 T CB 0.787 69.286 68.868 -0.614 0.000 0.992 103 T HN 0.221 nan 8.240 nan 0.000 0.483 104 Y N 4.262 124.393 120.300 -0.281 0.000 2.544 104 Y HA 0.175 4.724 4.550 -0.001 0.000 0.330 104 Y C 1.057 176.812 175.900 -0.242 0.000 1.136 104 Y CA -1.643 56.116 58.100 -0.568 0.000 1.417 104 Y CB -0.034 37.859 38.460 -0.945 0.000 1.229 104 Y HN 0.681 nan 8.280 nan 0.000 0.532 105 F N 3.237 122.769 119.950 -0.696 0.000 2.408 105 F HA -0.056 4.470 4.527 -0.002 0.000 0.300 105 F C 1.373 176.960 175.800 -0.355 0.000 1.090 105 F CA 1.158 58.953 58.000 -0.343 0.000 1.427 105 F CB -0.391 38.523 39.000 -0.143 0.000 1.070 105 F HN 0.390 nan 8.300 nan 0.000 0.549 106 K N 0.415 119.926 120.400 -1.483 0.000 2.228 106 K HA -0.090 4.229 4.320 -0.002 0.000 0.202 106 K C 1.480 177.852 176.600 -0.381 0.000 1.051 106 K CA 1.138 56.837 56.287 -0.981 0.000 0.960 106 K CB -0.239 31.733 32.500 -0.879 0.000 0.743 106 K HN 0.284 nan 8.250 nan 0.000 0.458 107 D N 0.353 120.603 120.400 -0.249 0.000 2.144 107 D HA -0.095 4.543 4.640 -0.002 0.000 0.200 107 D C 1.746 178.025 176.300 -0.036 0.000 0.978 107 D CA 1.217 55.159 54.000 -0.098 0.000 0.833 107 D CB -0.224 40.550 40.800 -0.043 0.000 0.961 107 D HN 0.097 nan 8.370 nan 0.000 0.470 108 T N 1.282 115.858 114.554 0.035 0.000 2.746 108 T HA -0.165 4.183 4.350 -0.002 0.000 0.267 108 T C 2.020 176.813 174.700 0.155 0.000 1.039 108 T CA 1.083 63.332 62.100 0.249 0.000 1.142 108 T CB -0.160 68.931 68.868 0.372 0.000 0.866 108 T HN 0.228 nan 8.240 nan 0.000 0.444 109 Q N 0.294 120.116 119.800 0.035 0.000 2.050 109 Q HA -0.086 4.252 4.340 -0.002 0.000 0.202 109 Q C 2.653 178.650 176.000 -0.004 0.000 0.980 109 Q CA 1.098 56.920 55.803 0.032 0.000 0.840 109 Q CB -0.154 28.566 28.738 -0.029 0.000 0.898 109 Q HN 0.307 nan 8.270 nan 0.000 0.424 110 R N 0.921 121.387 120.500 -0.058 0.000 2.083 110 R HA -0.156 4.183 4.340 -0.002 0.000 0.237 110 R C 2.101 178.335 176.300 -0.111 0.000 1.137 110 R CA 1.605 57.662 56.100 -0.071 0.000 0.951 110 R CB -0.012 30.239 30.300 -0.081 0.000 0.851 110 R HN 0.175 nan 8.270 nan 0.000 0.434 111 R N 0.260 120.653 120.500 -0.178 0.000 2.075 111 R HA -0.078 4.260 4.340 -0.002 0.000 0.232 111 R C 2.328 178.370 176.300 -0.429 0.000 1.126 111 R CA 1.336 57.194 56.100 -0.404 0.000 0.963 111 R CB -0.575 29.287 30.300 -0.730 0.000 0.858 111 R HN 0.362 nan 8.270 nan 0.000 0.435 112 N N 1.974 120.557 118.700 -0.195 0.000 2.037 112 N HA -0.265 4.473 4.740 -0.002 0.000 0.196 112 N C 1.604 177.127 175.510 0.023 0.000 1.034 112 N CA 2.283 55.370 53.050 0.062 0.000 0.861 112 N CB -0.014 38.605 38.487 0.220 0.000 1.039 112 N HN 0.356 nan 8.380 nan 0.000 0.427 113 K N 0.354 120.757 120.400 0.006 0.000 2.103 113 K HA -0.048 4.271 4.320 -0.002 0.000 0.204 113 K C 1.946 178.532 176.600 -0.022 0.000 1.052 113 K CA 1.100 57.394 56.287 0.011 0.000 0.945 113 K CB -0.284 32.226 32.500 0.017 0.000 0.722 113 K HN 0.143 nan 8.250 nan 0.000 0.443 114 E N 0.870 121.031 120.200 -0.064 0.000 2.085 114 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 114 E C 1.958 178.515 176.600 -0.073 0.000 0.994 114 E CA 1.466 57.820 56.400 -0.076 0.000 0.801 114 E CB -0.019 29.613 29.700 -0.113 0.000 0.743 114 E HN 0.349 nan 8.360 nan 0.000 0.453 115 L N -0.452 120.716 121.223 -0.092 0.000 2.162 115 L HA 0.001 4.340 4.340 -0.002 0.000 0.205 115 L C 2.466 179.327 176.870 -0.016 0.000 1.086 115 L CA 0.610 55.414 54.840 -0.060 0.000 0.778 115 L CB -0.281 41.736 42.059 -0.071 0.000 0.928 115 L HN 0.145 nan 8.230 nan 0.000 0.446 116 A N -0.055 122.776 122.820 0.018 0.000 1.986 116 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 116 A C 2.146 179.736 177.584 0.010 0.000 1.171 116 A CA 1.692 53.752 52.037 0.039 0.000 0.640 116 A CB -0.454 18.592 19.000 0.077 0.000 0.811 116 A HN 0.435 nan 8.150 nan 0.000 0.451 117 E N -0.589 119.610 120.200 -0.001 0.000 2.160 117 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 117 E C 1.122 177.711 176.600 -0.017 0.000 0.991 117 E CA 1.193 57.589 56.400 -0.008 0.000 0.810 117 E CB -0.208 29.483 29.700 -0.014 0.000 0.742 117 E HN 0.697 nan 8.360 nan 0.000 0.466 118 L N -0.673 120.534 121.223 -0.027 0.000 2.653 118 L HA 0.247 4.585 4.340 -0.002 0.000 0.231 118 L C 1.203 178.044 176.870 -0.049 0.000 1.153 118 L CA 0.187 55.006 54.840 -0.035 0.000 0.933 118 L CB 0.392 42.429 42.059 -0.038 0.000 1.175 118 L HN 0.114 nan 8.230 nan 0.000 0.473 119 G N 0.977 109.743 108.800 -0.056 0.000 2.153 119 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.252 119 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.252 119 G C 0.109 174.880 174.900 -0.215 0.000 0.994 119 G CA 0.092 45.129 45.100 -0.105 0.000 0.698 119 G HN 0.342 nan 8.290 nan 0.000 0.521 120 I N 0.360 120.834 120.570 -0.160 0.000 2.412 120 I HA 0.430 4.598 4.170 -0.002 0.000 0.296 120 I C 0.623 176.678 176.117 -0.104 0.000 0.987 120 I CA -1.125 60.078 61.300 -0.162 0.000 1.180 120 I CB 1.163 39.142 38.000 -0.035 0.000 1.340 120 I HN 0.141 nan 8.210 nan 0.000 0.455 121 H N 4.760 123.895 119.070 0.109 0.000 2.505 121 H HA 0.428 4.982 4.556 -0.002 0.000 0.351 121 H C -1.209 174.265 175.328 0.243 0.000 1.151 121 H CA -0.331 55.802 56.048 0.142 0.000 1.339 121 H CB 1.478 31.298 29.762 0.097 0.000 1.483 121 H HN 0.388 nan 8.280 nan 0.000 0.558 122 F N 2.282 122.347 119.950 0.192 0.000 2.539 122 F HA 0.448 4.973 4.527 -0.003 0.000 0.318 122 F C -1.431 174.442 175.800 0.120 0.000 1.135 122 F CA -0.946 57.133 58.000 0.131 0.000 0.915 122 F CB 0.919 39.979 39.000 0.100 0.000 1.176 122 F HN 0.368 nan 8.300 nan 0.000 0.440 123 I N 5.085 125.430 120.570 -0.375 0.000 2.410 123 I HA 0.422 4.591 4.170 -0.002 0.000 0.286 123 I C 0.243 176.040 176.117 -0.534 0.000 1.009 123 I CA -0.820 60.315 61.300 -0.276 0.000 1.111 123 I CB 1.719 39.707 38.000 -0.020 0.000 1.262 123 I HN 0.755 nan 8.210 nan 0.000 0.443 124 G N 3.601 112.138 108.800 -0.439 0.000 2.320 124 G HA2 0.523 4.482 3.960 -0.002 0.000 0.300 124 G HA3 0.523 4.482 3.960 -0.002 0.000 0.300 124 G C -0.251 174.157 174.900 -0.819 0.000 1.126 124 G CA -0.220 44.584 45.100 -0.492 0.000 0.896 124 G HN 0.563 nan 8.290 nan 0.000 0.436 125 T N 0.310 114.375 114.554 -0.815 0.000 2.881 125 T HA 0.680 5.029 4.350 -0.002 0.000 0.290 125 T C 0.424 174.871 174.700 -0.423 0.000 1.000 125 T CA -0.228 61.513 62.100 -0.599 0.000 0.978 125 T CB 1.712 70.308 68.868 -0.453 0.000 0.997 125 T HN 0.732 nan 8.240 nan 0.000 0.443 126 G N 1.554 110.170 108.800 -0.308 0.000 2.503 126 G HA2 0.566 4.525 3.960 -0.002 0.000 0.257 126 G HA3 0.566 4.525 3.960 -0.002 0.000 0.257 126 G C -0.895 173.914 174.900 -0.151 0.000 1.214 126 G CA -0.601 44.441 45.100 -0.097 0.000 0.839 126 G HN 0.980 nan 8.290 nan 0.000 0.559 127 V N 0.679 120.532 119.914 -0.101 0.000 2.524 127 V HA 0.579 4.697 4.120 -0.002 0.000 0.297 127 V C -0.076 175.948 176.094 -0.118 0.000 1.035 127 V CA -0.746 61.483 62.300 -0.118 0.000 0.867 127 V CB 1.352 33.122 31.823 -0.088 0.000 1.004 127 V HN 0.868 nan 8.190 nan 0.000 0.426 128 S N 2.703 118.307 115.700 -0.158 0.000 2.600 128 S HA 0.869 5.338 4.470 -0.002 0.000 0.300 128 S C 0.677 175.190 174.600 -0.143 0.000 1.087 128 S CA 0.593 58.670 58.200 -0.205 0.000 0.965 128 S CB 1.876 64.796 63.200 -0.466 0.000 1.089 128 S HN 1.875 nan 8.310 nan 0.000 0.496 129 G N 0.950 109.679 108.800 -0.118 0.000 2.296 129 G HA2 0.296 4.254 3.960 -0.002 0.000 0.188 129 G HA3 0.296 4.254 3.960 -0.002 0.000 0.188 129 G C 1.266 176.121 174.900 -0.075 0.000 1.000 129 G CA 0.445 45.481 45.100 -0.107 0.000 0.672 129 G HN 2.101 nan 8.290 nan 0.000 0.483 130 G N -0.025 108.746 108.800 -0.049 0.000 2.642 130 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.231 130 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.231 130 G C 0.476 175.361 174.900 -0.026 0.000 1.338 130 G CA 0.836 45.920 45.100 -0.026 0.000 0.883 130 G HN 0.756 nan 8.290 nan 0.000 0.570 131 E N -0.315 119.876 120.200 -0.016 0.000 2.046 131 E HA -0.030 4.319 4.350 -0.002 0.000 0.190 131 E C 2.294 178.889 176.600 -0.008 0.000 0.982 131 E CA 1.061 57.453 56.400 -0.014 0.000 0.800 131 E CB -0.059 29.635 29.700 -0.009 0.000 0.756 131 E HN 0.610 nan 8.360 nan 0.000 0.449 132 E N 0.298 120.496 120.200 -0.004 0.000 2.085 132 E HA -0.166 4.182 4.350 -0.002 0.000 0.194 132 E C 2.100 178.694 176.600 -0.010 0.000 0.994 132 E CA 1.206 57.606 56.400 0.001 0.000 0.801 132 E CB -0.145 29.561 29.700 0.009 0.000 0.743 132 E HN 0.271 nan 8.360 nan 0.000 0.453 133 G N 0.280 109.062 108.800 -0.029 0.000 2.422 133 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.218 133 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.218 133 G C 1.576 176.459 174.900 -0.027 0.000 1.140 133 G CA 0.681 45.756 45.100 -0.042 0.000 0.775 133 G HN 0.387 nan 8.290 nan 0.000 0.545 134 A N 0.174 122.980 122.820 -0.022 0.000 1.968 134 A HA 0.231 4.550 4.320 -0.002 0.000 0.217 134 A C 2.263 179.850 177.584 0.006 0.000 1.169 134 A CA 0.875 52.903 52.037 -0.014 0.000 0.638 134 A CB -0.251 18.738 19.000 -0.020 0.000 0.812 134 A HN 0.359 nan 8.150 nan 0.000 0.446 135 L N -1.633 119.596 121.223 0.010 0.000 2.044 135 L HA -0.074 4.265 4.340 -0.002 0.000 0.205 135 L C 2.293 179.182 176.870 0.031 0.000 1.075 135 L CA 1.819 56.675 54.840 0.028 0.000 0.747 135 L CB -0.149 41.927 42.059 0.029 0.000 0.903 135 L HN 0.250 nan 8.230 nan 0.000 0.435 136 K N -0.711 119.700 120.400 0.019 0.000 2.244 136 K HA 0.228 4.547 4.320 -0.002 0.000 0.200 136 K C 0.143 176.754 176.600 0.019 0.000 1.052 136 K CA 0.734 57.034 56.287 0.021 0.000 0.980 136 K CB 0.707 33.215 32.500 0.014 0.000 0.838 136 K HN 0.333 nan 8.250 nan 0.000 0.481 137 G N 1.894 110.698 108.800 0.007 0.000 2.509 137 G HA2 0.086 4.045 3.960 -0.002 0.000 0.216 137 G HA3 0.086 4.045 3.960 -0.002 0.000 0.216 137 G C -3.218 171.673 174.900 -0.015 0.000 3.092 137 G CA -0.874 44.229 45.100 0.005 0.000 0.700 137 G HN -0.165 nan 8.290 nan 0.000 0.451 138 P HA 0.618 nan 4.420 nan 0.000 0.284 138 P C -0.008 177.264 177.300 -0.046 0.000 1.292 138 P CA -0.467 62.604 63.100 -0.048 0.000 0.800 138 P CB 1.806 33.471 31.700 -0.057 0.000 1.188 139 S N -0.647 115.015 115.700 -0.065 0.000 2.508 139 S HA 0.609 5.077 4.470 -0.002 0.000 0.284 139 S C -0.414 174.124 174.600 -0.103 0.000 1.192 139 S CA -0.674 57.497 58.200 -0.049 0.000 1.070 139 S CB -0.692 62.507 63.200 -0.003 0.000 1.004 139 S HN 0.216 nan 8.310 nan 0.000 0.493 140 I N 4.549 125.041 120.570 -0.129 0.000 2.499 140 I HA 0.381 4.550 4.170 -0.002 0.000 0.288 140 I C -0.639 175.317 176.117 -0.268 0.000 1.048 140 I CA -0.322 60.825 61.300 -0.254 0.000 1.062 140 I CB 2.002 39.774 38.000 -0.379 0.000 1.238 140 I HN 0.589 nan 8.210 nan 0.000 0.426 141 M N 7.918 127.334 119.600 -0.307 0.000 2.126 141 M HA 0.323 4.801 4.480 -0.002 0.000 0.217 141 M C -2.769 173.311 176.300 -0.366 0.000 0.873 141 M CA -1.471 53.661 55.300 -0.279 0.000 0.707 141 M CB 0.981 33.470 32.600 -0.184 0.000 1.515 141 M HN 0.109 nan 8.290 nan 0.000 0.369 142 P HA 0.386 nan 4.420 nan 0.000 0.286 142 P C -0.261 176.806 177.300 -0.389 0.000 1.269 142 P CA 0.137 63.051 63.100 -0.310 0.000 0.787 142 P CB 1.634 33.327 31.700 -0.011 0.000 0.920 143 G N 1.191 109.748 108.800 -0.405 0.000 2.481 143 G HA2 0.768 4.726 3.960 -0.002 0.000 0.315 143 G HA3 0.768 4.726 3.960 -0.002 0.000 0.315 143 G C -0.494 174.268 174.900 -0.230 0.000 1.231 143 G CA -0.761 44.050 45.100 -0.481 0.000 0.968 143 G HN 0.759 nan 8.290 nan 0.000 0.482 144 G N -0.285 108.448 108.800 -0.111 0.000 2.356 144 G HA2 0.358 4.316 3.960 -0.002 0.000 0.266 144 G HA3 0.358 4.316 3.960 -0.002 0.000 0.266 144 G C -1.267 173.749 174.900 0.193 0.000 1.312 144 G CA -0.928 44.215 45.100 0.071 0.000 0.922 144 G HN 0.754 nan 8.290 nan 0.000 0.480 145 Q N 0.142 120.028 119.800 0.143 0.000 2.332 145 Q HA 0.475 4.813 4.340 -0.002 0.000 0.263 145 Q C 1.256 177.258 176.000 0.003 0.000 0.979 145 Q CA -0.106 55.729 55.803 0.052 0.000 0.885 145 Q CB 1.675 30.356 28.738 -0.094 0.000 1.218 145 Q HN 0.578 nan 8.270 nan 0.000 0.405 146 K N 2.625 122.950 120.400 -0.126 0.000 2.002 146 K HA -0.242 4.077 4.320 -0.002 0.000 0.209 146 K C 1.562 178.019 176.600 -0.238 0.000 1.048 146 K CA 1.995 58.041 56.287 -0.400 0.000 0.930 146 K CB -0.022 32.194 32.500 -0.473 0.000 0.714 146 K HN 0.772 nan 8.250 nan 0.000 0.438 147 E N -0.524 119.547 120.200 -0.215 0.000 2.130 147 E HA -0.237 4.111 4.350 -0.002 0.000 0.196 147 E C 1.605 178.076 176.600 -0.215 0.000 0.998 147 E CA 1.468 57.748 56.400 -0.199 0.000 0.806 147 E CB -0.265 29.318 29.700 -0.195 0.000 0.738 147 E HN 0.360 nan 8.360 nan 0.000 0.459 148 A N 0.756 123.397 122.820 -0.298 0.000 1.970 148 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 148 A C 2.197 179.736 177.584 -0.075 0.000 1.170 148 A CA 1.363 53.287 52.037 -0.188 0.000 0.645 148 A CB -0.808 18.084 19.000 -0.179 0.000 0.816 148 A HN 0.556 nan 8.150 nan 0.000 0.447 149 H N -0.333 118.676 119.070 -0.101 0.000 2.389 149 H HA -0.115 4.439 4.556 -0.002 0.000 0.299 149 H C 1.934 177.205 175.328 -0.095 0.000 1.081 149 H CA 1.888 57.919 56.048 -0.028 0.000 1.345 149 H CB 0.048 29.874 29.762 0.108 0.000 1.393 149 H HN 0.479 nan 8.280 nan 0.000 0.520 150 E N 0.664 120.786 120.200 -0.130 0.000 2.204 150 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 150 E C 2.214 178.693 176.600 -0.203 0.000 0.990 150 E CA 0.587 56.891 56.400 -0.161 0.000 0.821 150 E CB -0.266 29.374 29.700 -0.100 0.000 0.750 150 E HN 0.361 nan 8.360 nan 0.000 0.477 151 L N -0.432 120.676 121.223 -0.192 0.000 2.109 151 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 151 L C 2.406 179.116 176.870 -0.268 0.000 1.086 151 L CA 1.493 56.228 54.840 -0.176 0.000 0.760 151 L CB -0.559 41.430 42.059 -0.117 0.000 0.910 151 L HN 0.311 nan 8.230 nan 0.000 0.437 152 V N -3.732 115.936 119.914 -0.409 0.000 3.471 152 V HA 0.048 4.167 4.120 -0.002 0.000 0.258 152 V C 2.481 178.089 176.094 -0.810 0.000 1.192 152 V CA 0.549 62.456 62.300 -0.655 0.000 1.116 152 V CB -0.576 30.728 31.823 -0.865 0.000 0.792 152 V HN 0.377 nan 8.190 nan 0.000 0.459 153 R N 1.628 121.732 120.500 -0.659 0.000 2.113 153 R HA -0.151 4.188 4.340 -0.002 0.000 0.244 153 R C -0.133 176.029 176.300 -0.230 0.000 1.142 153 R CA 2.673 58.486 56.100 -0.477 0.000 0.953 153 R CB -1.560 28.498 30.300 -0.403 0.000 0.860 153 R HN 0.475 nan 8.270 nan 0.000 0.438 154 P HA -0.145 nan 4.420 nan 0.000 0.215 154 P C 1.160 178.397 177.300 -0.105 0.000 1.153 154 P CA 1.432 64.482 63.100 -0.083 0.000 0.853 154 P CB -0.059 31.621 31.700 -0.033 0.000 0.788 155 I N -2.307 118.060 120.570 -0.338 0.000 2.179 155 I HA -0.240 3.928 4.170 -0.002 0.000 0.242 155 I C 2.109 178.157 176.117 -0.114 0.000 1.088 155 I CA 1.345 62.368 61.300 -0.461 0.000 1.357 155 I CB -0.704 36.869 38.000 -0.711 0.000 1.051 155 I HN -0.149 nan 8.210 nan 0.000 0.409 156 F N 1.411 121.271 119.950 -0.149 0.000 2.126 156 F HA -0.199 4.327 4.527 -0.002 0.000 0.299 156 F C 2.584 178.361 175.800 -0.038 0.000 1.096 156 F CA 1.262 59.212 58.000 -0.084 0.000 1.255 156 F CB -1.091 37.867 39.000 -0.070 0.000 0.997 156 F HN 0.150 nan 8.300 nan 0.000 0.479 157 E N -0.284 120.015 120.200 0.165 0.000 2.150 157 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 157 E C 2.371 179.027 176.600 0.094 0.000 0.985 157 E CA 0.859 57.325 56.400 0.110 0.000 0.814 157 E CB -0.236 29.513 29.700 0.081 0.000 0.752 157 E HN 0.325 nan 8.360 nan 0.000 0.466 158 A N 1.734 124.616 122.820 0.103 0.000 1.873 158 A HA -0.139 4.180 4.320 -0.002 0.000 0.215 158 A C 2.254 179.903 177.584 0.109 0.000 1.186 158 A CA 1.256 53.368 52.037 0.125 0.000 0.616 158 A CB -0.652 18.480 19.000 0.221 0.000 0.823 158 A HN 0.390 nan 8.150 nan 0.000 0.442 159 I N -2.985 117.648 120.570 0.105 0.000 3.059 159 I HA 0.332 4.500 4.170 -0.002 0.000 0.270 159 I C 1.210 177.365 176.117 0.063 0.000 1.238 159 I CA 0.284 61.637 61.300 0.088 0.000 1.478 159 I CB -0.445 37.609 38.000 0.090 0.000 1.097 159 I HN 0.189 nan 8.210 nan 0.000 0.455 160 A N 2.009 124.865 122.820 0.061 0.000 2.406 160 A HA 0.599 4.918 4.320 -0.002 0.000 0.243 160 A C 0.808 178.412 177.584 0.032 0.000 1.082 160 A CA 0.181 52.239 52.037 0.034 0.000 0.786 160 A CB -0.036 18.985 19.000 0.035 0.000 1.029 160 A HN 0.559 nan 8.150 nan 0.000 0.495 161 A N 1.671 124.503 122.820 0.019 0.000 2.507 161 A HA 0.484 4.803 4.320 -0.002 0.000 0.235 161 A C 0.225 177.829 177.584 0.032 0.000 1.070 161 A CA 0.084 52.135 52.037 0.023 0.000 0.768 161 A CB 0.035 19.044 19.000 0.015 0.000 1.011 161 A HN 0.690 nan 8.150 nan 0.000 0.502 162 K N 1.091 121.512 120.400 0.034 0.000 2.316 162 K HA 0.628 4.947 4.320 -0.002 0.000 0.251 162 K C -1.481 175.142 176.600 0.038 0.000 0.934 162 K CA -0.668 55.641 56.287 0.037 0.000 0.802 162 K CB 1.782 34.303 32.500 0.036 0.000 1.171 162 K HN 0.289 nan 8.250 nan 0.000 0.426 163 V N 2.172 122.110 119.914 0.041 0.000 2.483 163 V HA 0.129 4.248 4.120 -0.002 0.000 0.297 163 V C -0.589 175.526 176.094 0.036 0.000 1.027 163 V CA -0.764 61.562 62.300 0.042 0.000 0.855 163 V CB 1.294 33.149 31.823 0.052 0.000 0.995 163 V HN 0.820 nan 8.190 nan 0.000 0.424 164 D N 4.321 124.741 120.400 0.032 0.000 2.686 164 D HA -0.194 4.444 4.640 -0.002 0.000 0.235 164 D C 1.363 177.678 176.300 0.025 0.000 1.160 164 D CA 1.772 55.788 54.000 0.026 0.000 0.645 164 D CB -1.039 39.775 40.800 0.024 0.000 1.039 164 D HN 1.433 nan 8.370 nan 0.000 0.423 165 G N -0.739 108.077 108.800 0.027 0.000 2.184 165 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.264 165 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.264 165 G C 0.147 175.064 174.900 0.028 0.000 0.975 165 G CA 0.662 45.778 45.100 0.026 0.000 0.642 165 G HN 0.447 nan 8.290 nan 0.000 0.536 166 E N 1.333 121.551 120.200 0.030 0.000 2.133 166 E HA 0.548 4.897 4.350 -0.002 0.000 0.274 166 E C -2.307 174.314 176.600 0.036 0.000 0.930 166 E CA -2.001 54.418 56.400 0.031 0.000 0.770 166 E CB 1.536 31.253 29.700 0.028 0.000 1.104 166 E HN 0.166 nan 8.360 nan 0.000 0.403 167 P HA 0.037 nan 4.420 nan 0.000 0.271 167 P C -0.398 176.924 177.300 0.036 0.000 1.216 167 P CA -0.342 62.784 63.100 0.043 0.000 0.771 167 P CB 0.548 32.281 31.700 0.055 0.000 0.864 168 C N 2.869 122.189 119.300 0.033 0.000 3.183 168 C HA 0.338 4.797 4.460 -0.002 0.000 0.545 168 C C 0.942 175.934 174.990 0.002 0.000 1.044 168 C CA 0.596 59.629 59.018 0.026 0.000 1.117 168 C CB -2.167 25.596 27.740 0.039 0.000 1.393 168 C HN 0.568 nan 8.230 nan 0.000 0.611 169 T N 0.160 114.717 114.554 0.004 0.000 3.047 169 T HA 0.537 4.886 4.350 -0.002 0.000 0.340 169 T C -0.985 173.731 174.700 0.027 0.000 1.421 169 T CA -0.074 62.022 62.100 -0.007 0.000 1.090 169 T CB 1.920 70.798 68.868 0.017 0.000 1.292 169 T HN 0.387 nan 8.240 nan 0.000 0.480 170 T N 2.027 116.581 114.554 0.000 0.000 2.802 170 T HA 0.492 4.841 4.350 -0.002 0.000 0.311 170 T C -1.928 172.728 174.700 -0.073 0.000 1.405 170 T CA -0.513 61.592 62.100 0.008 0.000 1.016 170 T CB 1.080 69.911 68.868 -0.061 0.000 1.352 170 T HN 0.584 nan 8.240 nan 0.000 0.498 171 Y N 4.889 124.997 120.300 -0.319 0.000 2.587 171 Y HA 0.293 4.842 4.550 -0.002 0.000 0.344 171 Y C 1.076 176.745 175.900 -0.384 0.000 1.061 171 Y CA -0.553 57.162 58.100 -0.642 0.000 1.370 171 Y CB 0.011 38.026 38.460 -0.743 0.000 1.163 171 Y HN 0.530 nan 8.280 nan 0.000 0.527 172 I N 4.634 124.724 120.570 -0.800 0.000 2.333 172 I HA 0.137 4.306 4.170 -0.002 0.000 0.246 172 I C 1.382 177.020 176.117 -0.798 0.000 1.106 172 I CA 1.534 62.444 61.300 -0.650 0.000 1.411 172 I CB -1.281 36.385 38.000 -0.558 0.000 1.082 172 I HN 0.806 nan 8.210 nan 0.000 0.420 173 G N 0.182 108.236 108.800 -1.244 0.000 2.344 173 G HA2 0.244 4.203 3.960 -0.002 0.000 0.282 173 G HA3 0.244 4.203 3.960 -0.002 0.000 0.282 173 G C -3.158 171.250 174.900 -0.819 0.000 1.281 173 G CA -0.642 43.873 45.100 -0.974 0.000 0.877 173 G HN -0.171 nan 8.290 nan 0.000 0.494 174 P HA 0.373 nan 4.420 nan 0.000 0.276 174 P C 0.437 177.601 177.300 -0.227 0.000 1.252 174 P CA 0.771 63.789 63.100 -0.136 0.000 0.802 174 P CB 0.720 32.488 31.700 0.114 0.000 1.035 175 D N 0.475 120.864 120.400 -0.018 0.000 3.899 175 D HA -0.292 4.347 4.640 -0.002 0.000 0.146 175 D C 1.158 177.436 176.300 -0.038 0.000 0.820 175 D CA 1.810 55.847 54.000 0.061 0.000 1.056 175 D CB -1.926 38.982 40.800 0.180 0.000 0.474 175 D HN 0.517 nan 8.370 nan 0.000 0.457 176 G N -0.601 108.214 108.800 0.025 0.000 3.181 176 G HA2 0.406 4.365 3.960 -0.002 0.000 0.219 176 G HA3 0.406 4.365 3.960 -0.002 0.000 0.219 176 G C 1.388 176.104 174.900 -0.307 0.000 1.182 176 G CA 0.889 46.019 45.100 0.051 0.000 0.791 176 G HN 0.848 nan 8.290 nan 0.000 0.537 177 A N 0.982 123.205 122.820 -0.996 0.000 1.927 177 A HA -0.022 4.297 4.320 -0.002 0.000 0.220 177 A C 2.602 179.742 177.584 -0.739 0.000 1.185 177 A CA 2.325 53.391 52.037 -1.619 0.000 0.639 177 A CB -0.851 17.157 19.000 -1.654 0.000 0.820 177 A HN 0.494 nan 8.150 nan 0.000 0.451 178 G N -1.862 106.612 108.800 -0.542 0.000 2.394 178 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.215 178 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.215 178 G C 1.393 176.143 174.900 -0.250 0.000 1.165 178 G CA 1.079 45.931 45.100 -0.414 0.000 0.784 178 G HN 0.764 nan 8.290 nan 0.000 0.535 179 H N -2.009 116.992 119.070 -0.114 0.000 2.457 179 H HA -0.022 4.533 4.556 -0.002 0.000 0.294 179 H C 2.100 177.446 175.328 0.030 0.000 1.064 179 H CA 0.991 57.038 56.048 -0.002 0.000 1.330 179 H CB 0.024 29.822 29.762 0.060 0.000 1.395 179 H HN 0.426 nan 8.280 nan 0.000 0.541 180 Y N 0.459 120.729 120.300 -0.050 0.000 2.163 180 Y HA -0.233 4.316 4.550 -0.002 0.000 0.288 180 Y C 2.309 178.163 175.900 -0.077 0.000 1.136 180 Y CA 1.184 59.180 58.100 -0.173 0.000 1.147 180 Y CB -0.299 37.953 38.460 -0.346 0.000 0.987 180 Y HN -0.045 nan 8.280 nan 0.000 0.509 181 V N 0.526 120.477 119.914 0.061 0.000 2.407 181 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 181 V C 2.273 178.436 176.094 0.115 0.000 1.055 181 V CA 2.118 64.460 62.300 0.070 0.000 1.049 181 V CB -0.639 31.177 31.823 -0.012 0.000 0.662 181 V HN 0.243 nan 8.190 nan 0.000 0.455 182 K N 0.613 121.060 120.400 0.078 0.000 2.057 182 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 182 K C 2.133 178.785 176.600 0.087 0.000 1.049 182 K CA 1.946 58.292 56.287 0.098 0.000 0.931 182 K CB -0.507 32.055 32.500 0.103 0.000 0.714 182 K HN 0.440 nan 8.250 nan 0.000 0.440 183 M N -0.284 119.341 119.600 0.042 0.000 2.117 183 M HA -0.158 4.321 4.480 -0.002 0.000 0.262 183 M C 1.552 177.783 176.300 -0.116 0.000 1.065 183 M CA 1.740 57.042 55.300 0.003 0.000 1.114 183 M CB 0.004 32.608 32.600 0.007 0.000 1.361 183 M HN 0.031 nan 8.290 nan 0.000 0.408 184 V N 0.130 119.942 119.914 -0.170 0.000 2.358 184 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 184 V C 2.584 178.575 176.094 -0.171 0.000 1.047 184 V CA 2.140 64.330 62.300 -0.184 0.000 1.035 184 V CB -1.407 30.317 31.823 -0.166 0.000 0.658 184 V HN 0.630 nan 8.190 nan 0.000 0.452 185 H N 0.960 119.922 119.070 -0.181 0.000 2.292 185 H HA -0.280 4.275 4.556 -0.002 0.000 0.292 185 H C 2.312 177.470 175.328 -0.283 0.000 1.100 185 H CA 2.542 58.357 56.048 -0.388 0.000 1.238 185 H CB -0.365 29.144 29.762 -0.421 0.000 1.355 185 H HN 0.501 nan 8.280 nan 0.000 0.484 186 N N -0.129 118.474 118.700 -0.161 0.000 2.069 186 N HA -0.131 4.607 4.740 -0.002 0.000 0.191 186 N C 2.242 177.567 175.510 -0.308 0.000 1.031 186 N CA 1.124 54.066 53.050 -0.181 0.000 0.852 186 N CB -0.296 38.109 38.487 -0.136 0.000 1.018 186 N HN 0.466 nan 8.380 nan 0.000 0.423 187 G N 1.583 110.185 108.800 -0.331 0.000 2.446 187 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 187 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 187 G C 1.640 176.377 174.900 -0.271 0.000 1.168 187 G CA 0.550 45.446 45.100 -0.341 0.000 0.771 187 G HN 0.282 nan 8.290 nan 0.000 0.551 188 I N 0.460 120.829 120.570 -0.335 0.000 2.163 188 I HA -0.199 3.970 4.170 -0.002 0.000 0.243 188 I C 2.676 178.623 176.117 -0.282 0.000 1.085 188 I CA 1.552 62.617 61.300 -0.393 0.000 1.347 188 I CB -0.285 37.364 38.000 -0.585 0.000 1.044 188 I HN 0.323 nan 8.210 nan 0.000 0.408 189 E N 0.572 120.592 120.200 -0.300 0.000 2.070 189 E HA -0.283 4.066 4.350 -0.002 0.000 0.197 189 E C 2.318 178.920 176.600 0.005 0.000 1.004 189 E CA 1.865 58.172 56.400 -0.155 0.000 0.805 189 E CB -0.140 29.451 29.700 -0.181 0.000 0.744 189 E HN 0.409 nan 8.360 nan 0.000 0.451 190 Y N 0.063 120.244 120.300 -0.199 0.000 2.165 190 Y HA -0.127 4.421 4.550 -0.003 0.000 0.286 190 Y C 2.456 178.272 175.900 -0.141 0.000 1.155 190 Y CA 1.376 59.377 58.100 -0.165 0.000 1.164 190 Y CB -1.105 37.240 38.460 -0.192 0.000 0.978 190 Y HN 0.183 nan 8.280 nan 0.000 0.513 191 G N -0.411 108.396 108.800 0.012 0.000 2.421 191 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.216 191 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.216 191 G C 1.384 176.277 174.900 -0.012 0.000 1.171 191 G CA 1.235 46.316 45.100 -0.032 0.000 0.775 191 G HN 0.277 nan 8.290 nan 0.000 0.543 192 D N 0.499 120.895 120.400 -0.006 0.000 2.104 192 D HA -0.103 4.536 4.640 -0.002 0.000 0.194 192 D C 2.636 178.952 176.300 0.027 0.000 0.994 192 D CA 0.944 54.964 54.000 0.034 0.000 0.830 192 D CB -0.311 40.525 40.800 0.060 0.000 0.959 192 D HN 0.316 nan 8.370 nan 0.000 0.452 193 M N -0.124 119.468 119.600 -0.014 0.000 2.117 193 M HA -0.207 4.271 4.480 -0.002 0.000 0.262 193 M C 2.229 178.519 176.300 -0.016 0.000 1.065 193 M CA 1.231 56.508 55.300 -0.039 0.000 1.114 193 M CB -0.152 32.377 32.600 -0.118 0.000 1.361 193 M HN -0.083 nan 8.290 nan 0.000 0.408 194 Q N 1.117 120.902 119.800 -0.025 0.000 2.050 194 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 194 Q C 1.763 177.790 176.000 0.046 0.000 0.980 194 Q CA 1.794 57.593 55.803 -0.006 0.000 0.840 194 Q CB -0.507 28.218 28.738 -0.022 0.000 0.898 194 Q HN 0.542 nan 8.270 nan 0.000 0.424 195 L N -0.341 120.915 121.223 0.054 0.000 2.042 195 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 195 L C 2.397 179.360 176.870 0.156 0.000 1.076 195 L CA 1.131 56.023 54.840 0.086 0.000 0.749 195 L CB -0.442 41.656 42.059 0.065 0.000 0.893 195 L HN 0.283 nan 8.230 nan 0.000 0.432 196 I N -0.349 120.327 120.570 0.177 0.000 2.315 196 I HA -0.239 3.930 4.170 -0.002 0.000 0.248 196 I C 2.772 179.095 176.117 0.343 0.000 1.117 196 I CA 0.968 62.447 61.300 0.298 0.000 1.404 196 I CB -0.384 37.751 38.000 0.225 0.000 1.071 196 I HN 0.188 nan 8.210 nan 0.000 0.419 197 A N 0.412 123.369 122.820 0.227 0.000 1.940 197 A HA -0.240 4.078 4.320 -0.002 0.000 0.219 197 A C 2.192 179.961 177.584 0.309 0.000 1.176 197 A CA 1.741 53.948 52.037 0.283 0.000 0.631 197 A CB -0.535 18.543 19.000 0.130 0.000 0.814 197 A HN 0.439 nan 8.150 nan 0.000 0.446 198 E N -0.488 119.847 120.200 0.226 0.000 2.106 198 E HA -0.040 4.308 4.350 -0.002 0.000 0.192 198 E C 2.309 179.081 176.600 0.287 0.000 0.984 198 E CA 0.758 57.289 56.400 0.218 0.000 0.806 198 E CB -0.228 29.561 29.700 0.149 0.000 0.750 198 E HN 0.634 nan 8.360 nan 0.000 0.458 199 A N 0.985 124.007 122.820 0.338 0.000 1.873 199 A HA -0.219 4.100 4.320 -0.002 0.000 0.215 199 A C 2.062 179.916 177.584 0.452 0.000 1.186 199 A CA 1.458 53.720 52.037 0.376 0.000 0.616 199 A CB -0.828 18.456 19.000 0.474 0.000 0.823 199 A HN 0.435 nan 8.150 nan 0.000 0.442 200 Y N -0.470 120.107 120.300 0.462 0.000 2.081 200 Y HA -0.277 4.272 4.550 -0.003 0.000 0.280 200 Y C 1.965 178.059 175.900 0.324 0.000 1.163 200 Y CA 1.892 60.239 58.100 0.413 0.000 1.135 200 Y CB -1.079 37.643 38.460 0.437 0.000 0.970 200 Y HN 0.268 nan 8.280 nan 0.000 0.498 201 F N -0.093 119.736 119.950 -0.201 0.000 2.126 201 F HA -0.196 4.330 4.527 -0.002 0.000 0.299 201 F C 2.160 177.941 175.800 -0.031 0.000 1.096 201 F CA 1.212 59.044 58.000 -0.280 0.000 1.255 201 F CB -0.763 38.182 39.000 -0.091 0.000 0.997 201 F HN 0.160 nan 8.300 nan 0.000 0.479 202 L N -0.224 121.115 121.223 0.193 0.000 2.017 202 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 202 L C 2.394 179.333 176.870 0.115 0.000 1.073 202 L CA 1.690 56.631 54.840 0.170 0.000 0.745 202 L CB -1.426 40.781 42.059 0.247 0.000 0.894 202 L HN 0.151 nan 8.230 nan 0.000 0.432 203 L N -0.874 120.422 121.223 0.123 0.000 2.056 203 L HA -0.232 4.107 4.340 -0.002 0.000 0.207 203 L C 2.572 179.399 176.870 -0.071 0.000 1.078 203 L CA 1.253 56.127 54.840 0.057 0.000 0.749 203 L CB -0.525 41.563 42.059 0.049 0.000 0.901 203 L HN 0.285 nan 8.230 nan 0.000 0.433 204 K N -0.775 119.539 120.400 -0.143 0.000 2.032 204 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 204 K C 2.205 178.553 176.600 -0.421 0.000 1.048 204 K CA 1.503 57.602 56.287 -0.314 0.000 0.927 204 K CB -0.027 32.159 32.500 -0.523 0.000 0.712 204 K HN 0.362 nan 8.250 nan 0.000 0.441 205 H N -0.641 118.236 119.070 -0.321 0.000 2.399 205 H HA 0.019 4.573 4.556 -0.002 0.000 0.300 205 H C 2.254 177.430 175.328 -0.253 0.000 1.048 205 H CA 1.356 57.204 56.048 -0.333 0.000 1.370 205 H CB 0.161 29.620 29.762 -0.505 0.000 1.428 205 H HN 0.037 nan 8.280 nan 0.000 0.534 206 V N 0.931 120.740 119.914 -0.174 0.000 2.379 206 V HA -0.135 3.984 4.120 -0.002 0.000 0.245 206 V C 1.958 177.842 176.094 -0.349 0.000 1.044 206 V CA 1.071 63.152 62.300 -0.365 0.000 1.036 206 V CB -0.142 31.227 31.823 -0.757 0.000 0.664 206 V HN 0.197 nan 8.190 nan 0.000 0.453 207 L N 0.289 121.356 121.223 -0.260 0.000 2.640 207 L HA 0.426 4.765 4.340 -0.002 0.000 0.230 207 L C 1.783 178.604 176.870 -0.082 0.000 1.123 207 L CA 1.056 55.811 54.840 -0.142 0.000 0.900 207 L CB -1.002 41.000 42.059 -0.094 0.000 1.146 207 L HN 0.538 nan 8.230 nan 0.000 0.484 208 G N 0.445 109.182 108.800 -0.105 0.000 2.225 208 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.267 208 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.267 208 G C 0.604 175.454 174.900 -0.084 0.000 1.024 208 G CA 0.264 45.309 45.100 -0.092 0.000 0.784 208 G HN 0.302 nan 8.290 nan 0.000 0.507 209 M N 0.446 119.989 119.600 -0.095 0.000 2.239 209 M HA 0.161 4.639 4.480 -0.002 0.000 0.348 209 M C 0.463 176.714 176.300 -0.083 0.000 1.239 209 M CA 0.403 55.651 55.300 -0.086 0.000 1.114 209 M CB 0.292 32.831 32.600 -0.101 0.000 1.641 209 M HN 0.142 nan 8.290 nan 0.000 0.453 210 D N 1.205 121.564 120.400 -0.068 0.000 2.466 210 D HA 0.330 4.969 4.640 -0.002 0.000 0.262 210 D C 0.828 177.081 176.300 -0.079 0.000 1.177 210 D CA -0.007 53.966 54.000 -0.045 0.000 1.035 210 D CB 1.190 41.977 40.800 -0.021 0.000 1.105 210 D HN 0.690 nan 8.370 nan 0.000 0.551 211 A N 0.810 123.619 122.820 -0.019 0.000 1.896 211 A HA -0.260 4.058 4.320 -0.002 0.000 0.220 211 A C 2.014 179.587 177.584 -0.017 0.000 1.206 211 A CA 3.065 55.112 52.037 0.016 0.000 0.647 211 A CB -0.999 18.082 19.000 0.136 0.000 0.828 211 A HN 0.603 nan 8.150 nan 0.000 0.455 212 A N 0.313 123.141 122.820 0.013 0.000 1.908 212 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 212 A C 1.993 179.605 177.584 0.046 0.000 1.181 212 A CA 1.850 53.919 52.037 0.054 0.000 0.627 212 A CB -0.618 18.402 19.000 0.034 0.000 0.818 212 A HN 0.818 nan 8.150 nan 0.000 0.445 213 E N -0.184 119.990 120.200 -0.043 0.000 2.230 213 E HA -0.002 4.347 4.350 -0.002 0.000 0.192 213 E C 1.883 178.380 176.600 -0.172 0.000 0.987 213 E CA 0.610 56.956 56.400 -0.090 0.000 0.841 213 E CB -0.449 29.200 29.700 -0.085 0.000 0.783 213 E HN 0.554 nan 8.360 nan 0.000 0.481 214 L N 1.200 122.278 121.223 -0.242 0.000 2.012 214 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 214 L C 2.896 179.658 176.870 -0.180 0.000 1.073 214 L CA 2.000 56.618 54.840 -0.369 0.000 0.748 214 L CB -0.827 40.678 42.059 -0.923 0.000 0.891 214 L HN 0.274 nan 8.230 nan 0.000 0.431 215 H N 0.017 118.986 119.070 -0.167 0.000 2.353 215 H HA -0.205 4.349 4.556 -0.002 0.000 0.298 215 H C 2.134 177.450 175.328 -0.020 0.000 1.103 215 H CA 1.924 57.990 56.048 0.030 0.000 1.293 215 H CB 0.029 29.828 29.762 0.062 0.000 1.372 215 H HN 0.213 nan 8.280 nan 0.000 0.501 216 E N -0.009 119.947 120.200 -0.406 0.000 2.106 216 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 216 E C 2.573 178.938 176.600 -0.391 0.000 0.984 216 E CA 1.068 57.206 56.400 -0.437 0.000 0.806 216 E CB -0.173 29.392 29.700 -0.226 0.000 0.750 216 E HN 0.421 nan 8.360 nan 0.000 0.458 217 V N 0.485 120.130 119.914 -0.448 0.000 2.307 217 V HA -0.211 3.907 4.120 -0.002 0.000 0.245 217 V C 2.052 177.483 176.094 -1.106 0.000 1.045 217 V CA 1.493 63.324 62.300 -0.783 0.000 1.024 217 V CB -0.552 30.722 31.823 -0.915 0.000 0.651 217 V HN 0.139 nan 8.190 nan 0.000 0.449 218 F N 0.470 120.001 119.950 -0.698 0.000 2.325 218 F HA -0.001 4.524 4.527 -0.002 0.000 0.299 218 F C 2.307 177.998 175.800 -0.183 0.000 1.090 218 F CA 1.072 58.829 58.000 -0.405 0.000 1.392 218 F CB -0.624 38.289 39.000 -0.145 0.000 1.053 218 F HN 0.084 nan 8.300 nan 0.000 0.521 219 A N -0.249 122.511 122.820 -0.100 0.000 1.872 219 A HA -0.211 4.108 4.320 -0.002 0.000 0.214 219 A C 1.844 179.400 177.584 -0.046 0.000 1.187 219 A CA 1.874 53.862 52.037 -0.082 0.000 0.614 219 A CB -1.020 17.839 19.000 -0.235 0.000 0.826 219 A HN 0.352 nan 8.150 nan 0.000 0.442 220 D N -1.497 118.835 120.400 -0.114 0.000 2.123 220 D HA -0.207 4.432 4.640 -0.002 0.000 0.196 220 D C 1.605 177.994 176.300 0.150 0.000 0.992 220 D CA 1.574 55.565 54.000 -0.014 0.000 0.833 220 D CB -0.148 40.623 40.800 -0.047 0.000 0.954 220 D HN 0.570 nan 8.370 nan 0.000 0.455 221 W N 0.605 121.857 121.300 -0.080 0.000 2.402 221 W HA 0.026 4.684 4.660 -0.003 0.000 0.286 221 W C 2.119 178.624 176.519 -0.023 0.000 1.221 221 W CA 0.482 57.780 57.345 -0.079 0.000 1.257 221 W CB -1.441 27.946 29.460 -0.121 0.000 1.120 221 W HN 0.114 nan 8.180 nan 0.000 0.551 222 N N 0.461 119.300 118.700 0.232 0.000 2.381 222 N HA -0.121 4.617 4.740 -0.002 0.000 0.182 222 N C 1.423 176.997 175.510 0.107 0.000 1.025 222 N CA 1.082 54.229 53.050 0.161 0.000 0.888 222 N CB -0.131 38.439 38.487 0.139 0.000 0.965 222 N HN 0.080 nan 8.380 nan 0.000 0.438 223 K N -1.012 119.443 120.400 0.090 0.000 2.459 223 K HA 0.128 4.447 4.320 -0.002 0.000 0.193 223 K C 1.066 177.692 176.600 0.044 0.000 1.030 223 K CA 0.342 56.665 56.287 0.060 0.000 1.026 223 K CB 0.413 32.941 32.500 0.046 0.000 0.809 223 K HN 0.122 nan 8.250 nan 0.000 0.504 224 G N 1.420 110.243 108.800 0.038 0.000 2.890 224 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.189 224 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.189 224 G C 0.556 175.439 174.900 -0.028 0.000 1.342 224 G CA -0.329 44.766 45.100 -0.008 0.000 1.026 224 G HN 0.166 nan 8.290 nan 0.000 0.579 225 E N -0.600 119.533 120.200 -0.111 0.000 2.265 225 E HA -0.110 4.239 4.350 -0.002 0.000 0.196 225 E C 1.759 178.297 176.600 -0.103 0.000 0.996 225 E CA 0.610 56.924 56.400 -0.144 0.000 0.832 225 E CB -0.103 29.386 29.700 -0.353 0.000 0.756 225 E HN 0.171 nan 8.360 nan 0.000 0.491 226 L N 2.249 123.396 121.223 -0.127 0.000 2.551 226 L HA 0.020 4.358 4.340 -0.002 0.000 0.228 226 L C 0.948 177.885 176.870 0.113 0.000 1.153 226 L CA 0.560 55.409 54.840 0.016 0.000 0.851 226 L CB -1.791 40.276 42.059 0.013 0.000 0.959 226 L HN 0.273 nan 8.230 nan 0.000 0.451 227 N N 1.531 120.293 118.700 0.105 0.000 2.142 227 N HA -0.108 4.631 4.740 -0.002 0.000 0.282 227 N C -0.320 175.284 175.510 0.156 0.000 1.342 227 N CA 0.835 53.962 53.050 0.127 0.000 0.831 227 N CB 0.389 38.940 38.487 0.106 0.000 1.083 227 N HN 0.355 nan 8.380 nan 0.000 0.492 228 S N 3.278 119.076 115.700 0.164 0.000 2.565 228 S HA 0.044 4.512 4.470 -0.002 0.000 0.274 228 S C 0.212 174.932 174.600 0.201 0.000 1.144 228 S CA -0.923 57.391 58.200 0.191 0.000 0.849 228 S CB 0.535 63.842 63.200 0.178 0.000 1.103 228 S HN 0.537 nan 8.310 nan 0.000 0.455 229 Y N 1.907 122.265 120.300 0.096 0.000 2.224 229 Y HA 0.047 4.595 4.550 -0.002 0.000 0.289 229 Y C 1.635 177.569 175.900 0.055 0.000 1.146 229 Y CA 1.858 60.001 58.100 0.072 0.000 1.182 229 Y CB -0.240 38.262 38.460 0.069 0.000 0.983 229 Y HN 0.695 nan 8.280 nan 0.000 0.524 230 L N -0.865 120.389 121.223 0.051 0.000 2.072 230 L HA -0.203 4.136 4.340 -0.002 0.000 0.205 230 L C 2.246 179.078 176.870 -0.062 0.000 1.079 230 L CA 0.552 55.356 54.840 -0.061 0.000 0.752 230 L CB -0.477 41.607 42.059 0.041 0.000 0.906 230 L HN 0.233 nan 8.230 nan 0.000 0.436 231 I N 0.063 120.671 120.570 0.063 0.000 2.179 231 I HA -0.292 3.877 4.170 -0.002 0.000 0.242 231 I C 2.514 178.673 176.117 0.070 0.000 1.088 231 I CA 1.430 62.823 61.300 0.154 0.000 1.357 231 I CB -1.056 37.108 38.000 0.273 0.000 1.051 231 I HN 0.417 nan 8.210 nan 0.000 0.409 232 E N 1.325 121.538 120.200 0.022 0.000 2.033 232 E HA -0.249 4.100 4.350 -0.002 0.000 0.199 232 E C 2.335 178.868 176.600 -0.112 0.000 1.011 232 E CA 2.153 58.544 56.400 -0.015 0.000 0.815 232 E CB -0.167 29.529 29.700 -0.007 0.000 0.755 232 E HN 0.611 nan 8.360 nan 0.000 0.451 233 I N -1.173 119.232 120.570 -0.276 0.000 2.493 233 I HA -0.148 4.021 4.170 -0.002 0.000 0.254 233 I C 2.086 178.034 176.117 -0.280 0.000 1.160 233 I CA 1.409 62.517 61.300 -0.320 0.000 1.445 233 I CB -0.510 37.191 38.000 -0.499 0.000 1.086 233 I HN -0.053 nan 8.210 nan 0.000 0.433 234 T N 1.690 116.073 114.554 -0.285 0.000 2.746 234 T HA -0.057 4.291 4.350 -0.002 0.000 0.267 234 T C 2.193 176.733 174.700 -0.267 0.000 1.039 234 T CA 1.727 63.579 62.100 -0.413 0.000 1.142 234 T CB -0.353 68.189 68.868 -0.543 0.000 0.866 234 T HN 0.607 nan 8.240 nan 0.000 0.444 235 A N 1.630 124.423 122.820 -0.045 0.000 1.902 235 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 235 A C 2.151 179.858 177.584 0.204 0.000 1.181 235 A CA 2.070 54.221 52.037 0.189 0.000 0.623 235 A CB -0.827 18.285 19.000 0.185 0.000 0.818 235 A HN 0.473 nan 8.150 nan 0.000 0.443 236 D N -0.183 120.233 120.400 0.026 0.000 2.117 236 D HA -0.106 4.532 4.640 -0.002 0.000 0.197 236 D C 1.691 177.909 176.300 -0.136 0.000 0.987 236 D CA 1.198 55.169 54.000 -0.047 0.000 0.829 236 D CB -0.283 40.472 40.800 -0.075 0.000 0.961 236 D HN 0.461 nan 8.370 nan 0.000 0.460 237 I N -0.430 119.994 120.570 -0.243 0.000 2.248 237 I HA -0.273 3.896 4.170 -0.002 0.000 0.248 237 I C 1.498 177.389 176.117 -0.376 0.000 1.107 237 I CA 0.758 61.834 61.300 -0.374 0.000 1.373 237 I CB -0.220 37.435 38.000 -0.574 0.000 1.055 237 I HN -0.006 nan 8.210 nan 0.000 0.418 238 F N 0.356 120.203 119.950 -0.172 0.000 2.802 238 F HA -0.076 4.449 4.527 -0.002 0.000 0.300 238 F C 2.517 178.226 175.800 -0.151 0.000 1.168 238 F CA 1.121 59.038 58.000 -0.138 0.000 1.433 238 F CB -0.845 38.109 39.000 -0.076 0.000 1.115 238 F HN 0.150 nan 8.300 nan 0.000 0.582 239 T N -3.655 110.842 114.554 -0.095 0.000 3.081 239 T HA 0.061 4.409 4.350 -0.002 0.000 0.250 239 T C 0.948 175.574 174.700 -0.123 0.000 1.100 239 T CA -0.047 61.929 62.100 -0.207 0.000 1.038 239 T CB 0.008 68.669 68.868 -0.345 0.000 0.962 239 T HN -0.224 nan 8.240 nan 0.000 0.516 240 K N 1.235 121.572 120.400 -0.105 0.000 2.249 240 K HA 0.482 4.801 4.320 -0.002 0.000 0.280 240 K C -0.835 175.728 176.600 -0.061 0.000 1.033 240 K CA -0.504 55.730 56.287 -0.089 0.000 0.946 240 K CB 1.008 33.443 32.500 -0.108 0.000 1.005 240 K HN 0.212 nan 8.250 nan 0.000 0.469 241 I N 1.911 122.451 120.570 -0.049 0.000 2.509 241 I HA 0.063 4.232 4.170 -0.002 0.000 0.293 241 I C -0.145 175.954 176.117 -0.030 0.000 1.020 241 I CA -0.779 60.501 61.300 -0.032 0.000 1.088 241 I CB 1.730 39.714 38.000 -0.027 0.000 1.267 241 I HN 0.460 nan 8.210 nan 0.000 0.430 242 D N 4.521 124.907 120.400 -0.023 0.000 2.308 242 D HA 0.139 4.778 4.640 -0.002 0.000 0.251 242 D C 0.888 177.178 176.300 -0.016 0.000 1.127 242 D CA 0.127 54.115 54.000 -0.020 0.000 0.876 242 D CB 1.244 42.035 40.800 -0.015 0.000 1.176 242 D HN 0.391 nan 8.370 nan 0.000 0.446 243 E N 2.927 123.118 120.200 -0.016 0.000 2.046 243 E HA -0.146 4.203 4.350 -0.002 0.000 0.190 243 E C 1.415 178.010 176.600 -0.009 0.000 0.982 243 E CA 0.922 57.314 56.400 -0.013 0.000 0.800 243 E CB -0.001 29.691 29.700 -0.013 0.000 0.756 243 E HN 0.683 nan 8.360 nan 0.000 0.449 244 E N 0.026 120.221 120.200 -0.008 0.000 2.017 244 E HA -0.144 4.204 4.350 -0.002 0.000 0.193 244 E C 2.141 178.739 176.600 -0.004 0.000 0.997 244 E CA 2.067 58.464 56.400 -0.006 0.000 0.804 244 E CB -0.011 29.686 29.700 -0.005 0.000 0.757 244 E HN 0.319 nan 8.360 nan 0.000 0.448 245 T N -3.488 111.064 114.554 -0.003 0.000 3.054 245 T HA 0.156 4.505 4.350 -0.002 0.000 0.259 245 T C 1.577 176.277 174.700 -0.000 0.000 1.092 245 T CA 0.751 62.850 62.100 -0.000 0.000 1.121 245 T CB 0.467 69.336 68.868 0.002 0.000 0.912 245 T HN 0.345 nan 8.240 nan 0.000 0.489 246 G N 1.618 110.416 108.800 -0.003 0.000 2.168 246 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.263 246 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.263 246 G C 0.016 174.916 174.900 0.000 0.000 0.977 246 G CA 0.492 45.590 45.100 -0.003 0.000 0.659 246 G HN 0.709 nan 8.290 nan 0.000 0.533 247 K N 0.691 121.093 120.400 0.003 0.000 2.107 247 K HA 0.463 4.782 4.320 -0.002 0.000 0.251 247 K C -2.402 174.202 176.600 0.007 0.000 1.012 247 K CA -2.044 54.249 56.287 0.010 0.000 0.920 247 K CB 0.592 33.101 32.500 0.015 0.000 1.033 247 K HN -0.055 nan 8.250 nan 0.000 0.478 248 P HA -0.129 nan 4.420 nan 0.000 0.261 248 P C 0.399 177.699 177.300 0.001 0.000 1.173 248 P CA 0.114 63.225 63.100 0.019 0.000 0.760 248 P CB 0.354 32.092 31.700 0.064 0.000 0.783 249 L N 6.309 127.514 121.223 -0.029 0.000 2.042 249 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 249 L C 2.137 178.976 176.870 -0.052 0.000 1.076 249 L CA 1.835 56.648 54.840 -0.046 0.000 0.749 249 L CB -1.136 40.881 42.059 -0.070 0.000 0.893 249 L HN 0.209 nan 8.230 nan 0.000 0.432 250 V N -0.234 119.632 119.914 -0.080 0.000 2.469 250 V HA -0.269 3.850 4.120 -0.002 0.000 0.251 250 V C 1.834 177.930 176.094 0.003 0.000 1.064 250 V CA 2.225 64.463 62.300 -0.102 0.000 1.066 250 V CB -0.568 31.107 31.823 -0.247 0.000 0.667 250 V HN 0.547 nan 8.190 nan 0.000 0.461 251 D N -0.700 119.728 120.400 0.046 0.000 2.317 251 D HA -0.024 4.615 4.640 -0.002 0.000 0.211 251 D C 1.741 178.071 176.300 0.050 0.000 0.966 251 D CA 0.885 54.932 54.000 0.078 0.000 0.876 251 D CB 0.336 41.186 40.800 0.083 0.000 0.927 251 D HN 0.439 nan 8.370 nan 0.000 0.519 252 V N 0.765 120.692 119.914 0.022 0.000 3.647 252 V HA 0.116 4.235 4.120 -0.002 0.000 0.279 252 V C 0.918 177.015 176.094 0.005 0.000 1.314 252 V CA 0.063 62.371 62.300 0.013 0.000 1.125 252 V CB 0.324 32.148 31.823 0.002 0.000 0.907 252 V HN 0.057 nan 8.190 nan 0.000 0.434 253 I N 1.154 121.723 120.570 -0.001 0.000 2.395 253 I HA 0.202 4.371 4.170 -0.002 0.000 0.289 253 I C -0.118 176.002 176.117 0.004 0.000 1.023 253 I CA -0.597 60.695 61.300 -0.013 0.000 1.350 253 I CB 1.407 39.383 38.000 -0.040 0.000 1.409 253 I HN 0.066 nan 8.210 nan 0.000 0.507 254 L N 7.574 128.797 121.223 0.000 0.000 2.477 254 L HA 0.021 4.359 4.340 -0.002 0.000 0.272 254 L C 0.648 177.521 176.870 0.005 0.000 1.157 254 L CA -0.068 54.777 54.840 0.008 0.000 0.889 254 L CB 0.065 42.126 42.059 0.003 0.000 1.158 254 L HN 0.545 nan 8.230 nan 0.000 0.473 255 D N 5.101 125.512 120.400 0.019 0.000 2.745 255 D HA -0.048 4.591 4.640 -0.002 0.000 0.229 255 D C -0.163 176.137 176.300 0.001 0.000 1.088 255 D CA 0.162 54.170 54.000 0.013 0.000 1.054 255 D CB -0.280 40.538 40.800 0.030 0.000 1.132 255 D HN 0.435 nan 8.370 nan 0.000 0.464 256 K N 0.859 121.255 120.400 -0.006 0.000 2.752 256 K HA 0.393 4.712 4.320 -0.002 0.000 0.199 256 K C -0.991 175.602 176.600 -0.011 0.000 1.069 256 K CA -0.598 55.688 56.287 -0.001 0.000 1.033 256 K CB 1.128 33.630 32.500 0.004 0.000 1.229 256 K HN 0.250 nan 8.250 nan 0.000 0.572 257 A N 1.951 124.758 122.820 -0.021 0.000 2.484 257 A HA 0.400 4.719 4.320 -0.002 0.000 0.268 257 A C 0.610 178.178 177.584 -0.027 0.000 1.114 257 A CA 0.142 52.149 52.037 -0.049 0.000 0.780 257 A CB 0.254 19.202 19.000 -0.086 0.000 1.061 257 A HN 0.703 nan 8.150 nan 0.000 0.505 258 G N 1.605 110.381 108.800 -0.039 0.000 2.599 258 G HA2 0.528 4.486 3.960 -0.002 0.000 0.264 258 G HA3 0.528 4.486 3.960 -0.002 0.000 0.264 258 G C -0.266 174.622 174.900 -0.020 0.000 1.200 258 G CA -0.145 44.947 45.100 -0.012 0.000 0.896 258 G HN 1.143 nan 8.290 nan 0.000 0.536 259 Q N -0.683 119.138 119.800 0.035 0.000 2.426 259 Q HA 0.388 4.727 4.340 -0.002 0.000 0.278 259 Q C -1.185 174.851 176.000 0.060 0.000 1.007 259 Q CA -1.214 54.634 55.803 0.076 0.000 0.850 259 Q CB 1.601 30.456 28.738 0.194 0.000 1.427 259 Q HN 0.235 nan 8.270 nan 0.000 0.391 260 K N 0.858 121.278 120.400 0.033 0.000 2.319 260 K HA 0.127 4.446 4.320 -0.002 0.000 0.265 260 K C 1.300 177.836 176.600 -0.107 0.000 1.000 260 K CA 0.657 56.913 56.287 -0.051 0.000 0.943 260 K CB 0.757 33.195 32.500 -0.104 0.000 0.950 260 K HN 0.980 nan 8.250 nan 0.000 0.485 261 G N 0.959 109.683 108.800 -0.127 0.000 2.516 261 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.221 261 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.221 261 G C 1.287 175.900 174.900 -0.479 0.000 1.107 261 G CA 1.528 46.535 45.100 -0.155 0.000 0.747 261 G HN 0.703 nan 8.290 nan 0.000 0.567 262 T N -1.977 112.117 114.554 -0.766 0.000 3.035 262 T HA 0.120 4.469 4.350 -0.002 0.000 0.268 262 T C 2.378 176.458 174.700 -1.033 0.000 1.109 262 T CA 1.169 62.344 62.100 -1.541 0.000 1.119 262 T CB -0.119 68.038 68.868 -1.185 0.000 0.900 262 T HN 0.177 nan 8.240 nan 0.000 0.503 263 G N 2.735 111.170 108.800 -0.609 0.000 2.432 263 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.219 263 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.219 263 G C 1.556 176.093 174.900 -0.605 0.000 1.135 263 G CA 0.865 45.522 45.100 -0.739 0.000 0.767 263 G HN 0.752 nan 8.290 nan 0.000 0.550 264 K N -1.008 119.191 120.400 -0.335 0.000 2.418 264 K HA 0.018 4.337 4.320 -0.002 0.000 0.195 264 K C 1.894 178.507 176.600 0.022 0.000 1.035 264 K CA 0.205 56.412 56.287 -0.134 0.000 1.003 264 K CB -0.123 32.411 32.500 0.057 0.000 0.793 264 K HN 0.277 nan 8.250 nan 0.000 0.494 265 W N 2.767 123.991 121.300 -0.126 0.000 2.363 265 W HA -0.047 4.611 4.660 -0.003 0.000 0.296 265 W C 1.990 178.484 176.519 -0.042 0.000 1.212 265 W CA 1.131 58.452 57.345 -0.041 0.000 1.260 265 W CB -1.237 28.248 29.460 0.042 0.000 1.131 265 W HN 0.119 nan 8.180 nan 0.000 0.530 266 T N -0.044 114.558 114.554 0.079 0.000 2.708 266 T HA -0.167 4.182 4.350 -0.002 0.000 0.266 266 T C 2.045 176.730 174.700 -0.024 0.000 1.037 266 T CA 2.126 64.201 62.100 -0.042 0.000 1.146 266 T CB -0.612 68.160 68.868 -0.160 0.000 0.865 266 T HN -0.019 nan 8.240 nan 0.000 0.435 267 S N 1.462 117.124 115.700 -0.064 0.000 2.370 267 S HA -0.166 4.302 4.470 -0.002 0.000 0.226 267 S C 2.244 176.852 174.600 0.014 0.000 1.033 267 S CA 1.154 59.314 58.200 -0.067 0.000 1.011 267 S CB -0.378 62.721 63.200 -0.168 0.000 0.852 267 S HN 0.541 nan 8.310 nan 0.000 0.457 268 Q N 0.924 120.764 119.800 0.065 0.000 2.084 268 Q HA -0.101 4.237 4.340 -0.002 0.000 0.202 268 Q C 2.242 178.326 176.000 0.140 0.000 0.978 268 Q CA 1.026 56.893 55.803 0.107 0.000 0.844 268 Q CB -0.242 28.573 28.738 0.127 0.000 0.898 268 Q HN 0.531 nan 8.270 nan 0.000 0.426 269 N N 0.191 118.997 118.700 0.177 0.000 2.188 269 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 269 N C 1.683 177.299 175.510 0.176 0.000 1.018 269 N CA 1.095 54.286 53.050 0.235 0.000 0.858 269 N CB 0.065 38.722 38.487 0.283 0.000 0.989 269 N HN 0.196 nan 8.380 nan 0.000 0.426 270 A N 1.451 124.337 122.820 0.110 0.000 1.933 270 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 270 A C 2.384 180.016 177.584 0.080 0.000 1.175 270 A CA 0.852 52.938 52.037 0.081 0.000 0.628 270 A CB -0.632 18.387 19.000 0.032 0.000 0.814 270 A HN 0.316 nan 8.150 nan 0.000 0.444 271 L N -0.563 120.709 121.223 0.081 0.000 2.056 271 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 271 L C 2.135 179.056 176.870 0.086 0.000 1.078 271 L CA 1.385 56.273 54.840 0.080 0.000 0.749 271 L CB -0.616 41.492 42.059 0.082 0.000 0.901 271 L HN 0.274 nan 8.230 nan 0.000 0.433 272 D N 0.222 120.688 120.400 0.110 0.000 2.123 272 D HA -0.162 4.477 4.640 -0.002 0.000 0.196 272 D C 2.248 178.599 176.300 0.084 0.000 0.992 272 D CA 1.407 55.475 54.000 0.114 0.000 0.833 272 D CB -0.085 40.821 40.800 0.177 0.000 0.954 272 D HN 0.295 nan 8.370 nan 0.000 0.455 273 L N -0.677 120.598 121.223 0.086 0.000 2.492 273 L HA 0.146 4.485 4.340 -0.002 0.000 0.223 273 L C 1.260 178.147 176.870 0.028 0.000 1.132 273 L CA 0.397 55.260 54.840 0.038 0.000 0.850 273 L CB -0.066 42.020 42.059 0.045 0.000 0.966 273 L HN 0.099 nan 8.230 nan 0.000 0.454 274 G N 1.213 110.040 108.800 0.046 0.000 2.212 274 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.255 274 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.255 274 G C -0.127 174.805 174.900 0.054 0.000 1.062 274 G CA 0.332 45.459 45.100 0.045 0.000 0.815 274 G HN 0.217 nan 8.290 nan 0.000 0.497 275 V N 0.094 120.043 119.914 0.060 0.000 2.459 275 V HA 0.848 4.967 4.120 -0.002 0.000 0.295 275 V C -1.971 174.163 176.094 0.068 0.000 1.029 275 V CA -2.141 60.200 62.300 0.067 0.000 0.874 275 V CB 1.844 33.702 31.823 0.058 0.000 0.985 275 V HN 0.187 nan 8.190 nan 0.000 0.438 276 P HA 0.221 nan 4.420 nan 0.000 0.276 276 P C -0.641 176.662 177.300 0.004 0.000 1.264 276 P CA 0.036 63.191 63.100 0.093 0.000 0.769 276 P CB 1.190 33.013 31.700 0.206 0.000 0.840 277 L N 7.190 128.397 121.223 -0.026 0.000 2.960 277 L HA 0.321 4.660 4.340 -0.002 0.000 0.274 277 L C -1.645 175.166 176.870 -0.098 0.000 1.327 277 L CA -1.601 53.182 54.840 -0.095 0.000 0.860 277 L CB 1.046 43.057 42.059 -0.079 0.000 1.239 277 L HN 0.148 nan 8.230 nan 0.000 0.551 278 P HA -0.109 nan 4.420 nan 0.000 0.218 278 P C 1.587 178.853 177.300 -0.057 0.000 1.149 278 P CA 1.447 64.526 63.100 -0.034 0.000 0.817 278 P CB 0.482 32.192 31.700 0.017 0.000 0.785 279 I N -0.881 119.624 120.570 -0.107 0.000 2.333 279 I HA -0.135 4.034 4.170 -0.002 0.000 0.246 279 I C 2.586 178.649 176.117 -0.090 0.000 1.106 279 I CA 1.060 62.311 61.300 -0.081 0.000 1.411 279 I CB -0.465 37.479 38.000 -0.093 0.000 1.082 279 I HN -0.213 nan 8.210 nan 0.000 0.420 280 I N 0.305 120.799 120.570 -0.127 0.000 2.439 280 I HA -0.213 3.955 4.170 -0.002 0.000 0.251 280 I C 2.400 178.405 176.117 -0.187 0.000 1.139 280 I CA 1.292 62.506 61.300 -0.143 0.000 1.438 280 I CB -0.395 37.501 38.000 -0.175 0.000 1.085 280 I HN 0.227 nan 8.210 nan 0.000 0.427 281 T N -0.049 114.382 114.554 -0.205 0.000 2.777 281 T HA -0.114 4.235 4.350 -0.002 0.000 0.266 281 T C 1.771 176.257 174.700 -0.358 0.000 1.040 281 T CA 0.944 62.839 62.100 -0.342 0.000 1.141 281 T CB -0.154 68.553 68.868 -0.268 0.000 0.868 281 T HN 0.273 nan 8.240 nan 0.000 0.444 282 E N 1.418 121.558 120.200 -0.100 0.000 2.153 282 E HA -0.064 4.284 4.350 -0.002 0.000 0.194 282 E C 2.493 179.081 176.600 -0.020 0.000 0.988 282 E CA 0.827 57.252 56.400 0.041 0.000 0.811 282 E CB -0.243 29.496 29.700 0.065 0.000 0.746 282 E HN 0.422 nan 8.360 nan 0.000 0.466 283 S N 0.434 116.084 115.700 -0.083 0.000 2.371 283 S HA -0.077 4.391 4.470 -0.002 0.000 0.224 283 S C 2.295 176.822 174.600 -0.121 0.000 1.029 283 S CA 0.745 58.902 58.200 -0.072 0.000 0.978 283 S CB -0.123 63.053 63.200 -0.039 0.000 0.833 283 S HN 0.052 nan 8.310 nan 0.000 0.466 284 V N 1.353 121.131 119.914 -0.227 0.000 2.295 284 V HA -0.151 3.968 4.120 -0.002 0.000 0.246 284 V C 1.978 177.650 176.094 -0.703 0.000 1.049 284 V CA 1.645 63.681 62.300 -0.441 0.000 1.024 284 V CB -0.835 30.627 31.823 -0.601 0.000 0.648 284 V HN 0.381 nan 8.190 nan 0.000 0.447 285 F N 0.765 120.459 119.950 -0.427 0.000 2.293 285 F HA 0.006 4.531 4.527 -0.002 0.000 0.300 285 F C 2.362 178.084 175.800 -0.130 0.000 1.086 285 F CA 0.650 58.487 58.000 -0.270 0.000 1.375 285 F CB -1.236 37.732 39.000 -0.054 0.000 1.045 285 F HN 0.105 nan 8.300 nan 0.000 0.516 286 A N 0.142 122.990 122.820 0.046 0.000 1.930 286 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 286 A C 2.418 179.997 177.584 -0.008 0.000 1.175 286 A CA 1.051 53.099 52.037 0.018 0.000 0.627 286 A CB -0.496 18.496 19.000 -0.014 0.000 0.815 286 A HN 0.239 nan 8.150 nan 0.000 0.443 287 R N -1.338 119.119 120.500 -0.073 0.000 2.081 287 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 287 R C 1.806 178.192 176.300 0.143 0.000 1.131 287 R CA 1.487 57.568 56.100 -0.033 0.000 0.960 287 R CB -0.525 29.715 30.300 -0.100 0.000 0.856 287 R HN 0.528 nan 8.270 nan 0.000 0.436 288 F N 0.772 120.770 119.950 0.080 0.000 2.102 288 F HA -0.163 4.363 4.527 -0.000 0.000 0.298 288 F C 2.263 178.092 175.800 0.049 0.000 1.105 288 F CA 0.585 58.634 58.000 0.082 0.000 1.239 288 F CB -1.057 38.034 39.000 0.152 0.000 0.991 288 F HN -0.016 nan 8.300 nan 0.000 0.474 289 L N 0.469 121.837 121.223 0.242 0.000 2.046 289 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 289 L C 2.644 179.557 176.870 0.071 0.000 1.077 289 L CA 2.084 56.997 54.840 0.121 0.000 0.747 289 L CB -1.258 40.850 42.059 0.081 0.000 0.896 289 L HN 0.230 nan 8.230 nan 0.000 0.432 290 S N -0.825 114.908 115.700 0.055 0.000 2.419 290 S HA -0.108 4.360 4.470 -0.002 0.000 0.233 290 S C 2.058 176.679 174.600 0.036 0.000 1.016 290 S CA 0.771 58.984 58.200 0.021 0.000 0.974 290 S CB -0.820 62.376 63.200 -0.008 0.000 0.786 290 S HN 0.444 nan 8.310 nan 0.000 0.492 291 A N 1.190 124.050 122.820 0.068 0.000 2.121 291 A HA 0.316 4.634 4.320 -0.002 0.000 0.218 291 A C 1.762 179.369 177.584 0.040 0.000 1.154 291 A CA 0.765 52.838 52.037 0.059 0.000 0.679 291 A CB -0.677 18.378 19.000 0.092 0.000 0.795 291 A HN 0.629 nan 8.150 nan 0.000 0.458 292 M N -0.203 119.422 119.600 0.042 0.000 3.310 292 M HA 0.127 4.605 4.480 -0.002 0.000 0.233 292 M C 1.265 177.578 176.300 0.020 0.000 1.267 292 M CA -0.138 55.178 55.300 0.026 0.000 1.301 292 M CB 0.340 32.956 32.600 0.027 0.000 1.186 292 M HN 0.269 nan 8.290 nan 0.000 0.515 293 K N 1.092 121.503 120.400 0.019 0.000 2.063 293 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 293 K C 1.050 177.660 176.600 0.016 0.000 1.048 293 K CA 1.995 58.292 56.287 0.018 0.000 0.928 293 K CB 0.116 32.626 32.500 0.017 0.000 0.713 293 K HN 0.286 nan 8.250 nan 0.000 0.442 294 D N 0.534 120.942 120.400 0.012 0.000 2.117 294 D HA -0.130 4.508 4.640 -0.002 0.000 0.198 294 D C 1.747 178.053 176.300 0.009 0.000 0.982 294 D CA 1.135 55.141 54.000 0.010 0.000 0.828 294 D CB -0.148 40.656 40.800 0.006 0.000 0.967 294 D HN 0.421 nan 8.370 nan 0.000 0.464 295 E N 0.506 120.711 120.200 0.008 0.000 2.058 295 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 295 E C 2.235 178.841 176.600 0.010 0.000 0.997 295 E CA 0.727 57.132 56.400 0.007 0.000 0.801 295 E CB 0.021 29.724 29.700 0.005 0.000 0.746 295 E HN 0.240 nan 8.360 nan 0.000 0.450 296 R N 0.373 120.882 120.500 0.014 0.000 2.081 296 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 296 R C 2.718 179.030 176.300 0.019 0.000 1.131 296 R CA 1.569 57.679 56.100 0.017 0.000 0.960 296 R CB -0.582 29.730 30.300 0.020 0.000 0.856 296 R HN 0.220 nan 8.270 nan 0.000 0.436 297 V N -0.275 119.651 119.914 0.020 0.000 2.453 297 V HA -0.154 3.965 4.120 -0.002 0.000 0.247 297 V C 2.160 178.263 176.094 0.016 0.000 1.048 297 V CA 1.526 63.839 62.300 0.021 0.000 1.049 297 V CB -0.423 31.413 31.823 0.022 0.000 0.672 297 V HN 0.176 nan 8.190 nan 0.000 0.457 298 K N 0.664 121.071 120.400 0.012 0.000 2.009 298 K HA -0.132 4.186 4.320 -0.002 0.000 0.210 298 K C 2.302 178.907 176.600 0.008 0.000 1.049 298 K CA 1.868 58.160 56.287 0.009 0.000 0.929 298 K CB -0.588 31.915 32.500 0.006 0.000 0.714 298 K HN 0.606 nan 8.250 nan 0.000 0.440 299 A N 0.934 123.759 122.820 0.009 0.000 1.972 299 A HA -0.157 4.161 4.320 -0.002 0.000 0.219 299 A C 2.060 179.649 177.584 0.009 0.000 1.169 299 A CA 2.161 54.203 52.037 0.008 0.000 0.635 299 A CB -0.653 18.351 19.000 0.007 0.000 0.810 299 A HN 0.564 nan 8.150 nan 0.000 0.446 300 S N 0.028 115.736 115.700 0.013 0.000 2.419 300 S HA -0.137 4.331 4.470 -0.002 0.000 0.233 300 S C 1.564 176.170 174.600 0.010 0.000 1.016 300 S CA 1.426 59.634 58.200 0.014 0.000 0.974 300 S CB -0.354 62.859 63.200 0.021 0.000 0.786 300 S HN 0.630 nan 8.310 nan 0.000 0.492 301 K N 0.239 120.644 120.400 0.010 0.000 2.487 301 K HA 0.253 4.571 4.320 -0.002 0.000 0.192 301 K C 0.988 177.591 176.600 0.005 0.000 1.027 301 K CA 0.465 56.756 56.287 0.007 0.000 1.054 301 K CB 0.261 32.765 32.500 0.008 0.000 0.824 301 K HN 0.313 nan 8.250 nan 0.000 0.510 302 V N 0.225 120.141 119.914 0.004 0.000 3.251 302 V HA 0.118 4.236 4.120 -0.002 0.000 0.239 302 V C 0.275 176.370 176.094 0.002 0.000 1.332 302 V CA -0.002 62.300 62.300 0.003 0.000 1.224 302 V CB 0.527 32.351 31.823 0.003 0.000 1.004 302 V HN 0.092 nan 8.190 nan 0.000 0.464 303 L N 1.356 122.581 121.223 0.003 0.000 2.289 303 L HA 0.752 5.090 4.340 -0.002 0.000 0.285 303 L C 0.061 176.932 176.870 0.001 0.000 1.049 303 L CA -0.252 54.590 54.840 0.002 0.000 0.804 303 L CB 1.364 43.425 42.059 0.003 0.000 1.195 303 L HN 0.222 nan 8.230 nan 0.000 0.428 304 A N 2.407 125.227 122.820 -0.000 0.000 2.306 304 A HA 0.760 5.079 4.320 -0.002 0.000 0.314 304 A C 0.306 177.888 177.584 -0.003 0.000 1.164 304 A CA -0.098 51.938 52.037 -0.003 0.000 0.822 304 A CB 1.194 20.193 19.000 -0.003 0.000 1.130 304 A HN 0.786 nan 8.150 nan 0.000 0.496 305 G N 0.739 109.535 108.800 -0.007 0.000 2.531 305 G HA2 0.652 4.610 3.960 -0.002 0.000 0.281 305 G HA3 0.652 4.610 3.960 -0.002 0.000 0.281 305 G C -2.188 172.707 174.900 -0.008 0.000 1.382 305 G CA -1.076 44.019 45.100 -0.009 0.000 1.045 305 G HN 0.681 nan 8.290 nan 0.000 0.533 306 P HA 0.427 nan 4.420 nan 0.000 0.274 306 P C -0.836 176.459 177.300 -0.010 0.000 1.231 306 P CA -0.193 62.904 63.100 -0.006 0.000 0.790 306 P CB 1.484 33.183 31.700 -0.002 0.000 0.951 307 A N 2.335 125.151 122.820 -0.007 0.000 3.000 307 A HA 0.414 4.733 4.320 -0.002 0.000 0.315 307 A C -0.129 177.451 177.584 -0.007 0.000 1.434 307 A CA -0.531 51.501 52.037 -0.008 0.000 1.108 307 A CB -0.431 18.566 19.000 -0.006 0.000 1.171 307 A HN 0.425 nan 8.150 nan 0.000 0.524 308 V N 2.184 122.093 119.914 -0.008 0.000 2.732 308 V HA 0.376 4.494 4.120 -0.002 0.000 0.310 308 V C 0.104 176.196 176.094 -0.005 0.000 1.053 308 V CA -0.867 61.431 62.300 -0.004 0.000 0.957 308 V CB 1.744 33.566 31.823 -0.001 0.000 1.018 308 V HN 0.822 nan 8.190 nan 0.000 0.452 309 K N 5.554 125.953 120.400 -0.003 0.000 2.168 309 K HA 0.383 4.702 4.320 -0.002 0.000 0.258 309 K C -2.294 174.308 176.600 0.003 0.000 1.010 309 K CA -1.228 55.055 56.287 -0.007 0.000 0.929 309 K CB 0.251 32.740 32.500 -0.017 0.000 0.998 309 K HN 0.565 nan 8.250 nan 0.000 0.479 310 P HA -0.012 nan 4.420 nan 0.000 0.272 310 P C -0.681 176.643 177.300 0.040 0.000 1.240 310 P CA -0.248 62.865 63.100 0.022 0.000 0.791 310 P CB 0.367 32.071 31.700 0.007 0.000 0.978 311 F N 1.715 121.606 119.950 -0.099 0.000 2.443 311 F HA 0.100 4.625 4.527 -0.002 0.000 0.353 311 F C 1.309 177.053 175.800 -0.093 0.000 1.101 311 F CA 0.105 58.030 58.000 -0.125 0.000 1.226 311 F CB 0.671 39.548 39.000 -0.205 0.000 1.140 311 F HN 0.456 nan 8.300 nan 0.000 0.557 312 E N 2.504 122.234 120.200 -0.783 0.000 2.676 312 E HA 0.281 4.630 4.350 -0.002 0.000 0.225 312 E C 0.834 177.018 176.600 -0.693 0.000 0.944 312 E CA -0.254 55.819 56.400 -0.545 0.000 1.156 312 E CB 0.061 29.582 29.700 -0.298 0.000 1.117 312 E HN 0.668 nan 8.360 nan 0.000 0.523 313 G N 1.252 109.211 108.800 -1.402 0.000 2.683 313 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.260 313 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.260 313 G C -0.630 174.145 174.900 -0.208 0.000 1.238 313 G CA -0.253 44.401 45.100 -0.745 0.000 0.934 313 G HN 0.159 nan 8.290 nan 0.000 0.534 314 D N -0.879 119.543 120.400 0.035 0.000 2.417 314 D HA 0.143 4.782 4.640 -0.002 0.000 0.250 314 D C 1.736 178.235 176.300 0.333 0.000 1.166 314 D CA -0.367 53.720 54.000 0.146 0.000 0.881 314 D CB 0.701 41.570 40.800 0.114 0.000 1.164 314 D HN 0.184 nan 8.370 nan 0.000 0.467 315 R N 3.565 124.222 120.500 0.261 0.000 2.062 315 R HA -0.059 4.279 4.340 -0.002 0.000 0.229 315 R C 1.918 178.359 176.300 0.235 0.000 1.128 315 R CA 1.213 57.477 56.100 0.272 0.000 0.960 315 R CB -1.330 29.068 30.300 0.163 0.000 0.855 315 R HN 0.533 nan 8.270 nan 0.000 0.432 316 A N 1.015 123.937 122.820 0.171 0.000 1.902 316 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 316 A C 2.145 179.811 177.584 0.136 0.000 1.181 316 A CA 1.921 54.033 52.037 0.125 0.000 0.623 316 A CB -0.810 18.243 19.000 0.089 0.000 0.818 316 A HN 0.526 nan 8.150 nan 0.000 0.443 317 H N -2.058 117.077 119.070 0.108 0.000 2.319 317 H HA -0.164 4.391 4.556 -0.002 0.000 0.299 317 H C 1.710 177.101 175.328 0.105 0.000 1.092 317 H CA 2.225 58.329 56.048 0.092 0.000 1.302 317 H CB -0.318 29.513 29.762 0.116 0.000 1.373 317 H HN 0.445 nan 8.280 nan 0.000 0.497 318 F N 0.375 120.441 119.950 0.194 0.000 2.134 318 F HA -0.110 4.416 4.527 -0.002 0.000 0.299 318 F C 2.126 177.908 175.800 -0.029 0.000 1.097 318 F CA 1.399 59.447 58.000 0.079 0.000 1.264 318 F CB -0.309 38.691 39.000 0.000 0.000 1.001 318 F HN 0.186 nan 8.300 nan 0.000 0.479 319 I N 0.048 120.679 120.570 0.101 0.000 2.208 319 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 319 I C 2.336 178.437 176.117 -0.027 0.000 1.097 319 I CA 1.731 63.076 61.300 0.075 0.000 1.363 319 I CB -0.462 37.609 38.000 0.120 0.000 1.051 319 I HN 0.107 nan 8.210 nan 0.000 0.413 320 E N 1.320 121.438 120.200 -0.137 0.000 2.150 320 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 320 E C 2.056 178.384 176.600 -0.453 0.000 0.985 320 E CA 1.400 57.634 56.400 -0.276 0.000 0.814 320 E CB -0.119 29.423 29.700 -0.264 0.000 0.752 320 E HN 0.414 nan 8.360 nan 0.000 0.466 321 A N 0.084 122.596 122.820 -0.514 0.000 1.877 321 A HA -0.137 4.181 4.320 -0.002 0.000 0.216 321 A C 2.470 179.746 177.584 -0.513 0.000 1.186 321 A CA 1.689 53.402 52.037 -0.540 0.000 0.620 321 A CB -0.860 17.810 19.000 -0.550 0.000 0.822 321 A HN 0.182 nan 8.150 nan 0.000 0.443 322 V N 0.170 119.748 119.914 -0.560 0.000 2.287 322 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 322 V C 2.641 178.475 176.094 -0.433 0.000 1.053 322 V CA 2.379 64.445 62.300 -0.390 0.000 1.027 322 V CB -0.890 30.819 31.823 -0.190 0.000 0.646 322 V HN 0.629 nan 8.190 nan 0.000 0.447 323 R N -0.076 120.020 120.500 -0.674 0.000 2.096 323 R HA -0.208 4.131 4.340 -0.002 0.000 0.240 323 R C 2.610 178.498 176.300 -0.687 0.000 1.139 323 R CA 2.051 57.438 56.100 -1.189 0.000 0.952 323 R CB -0.203 29.230 30.300 -1.444 0.000 0.854 323 R HN 0.472 nan 8.270 nan 0.000 0.436 324 R N -0.397 119.742 120.500 -0.602 0.000 2.075 324 R HA -0.064 4.274 4.340 -0.002 0.000 0.232 324 R C 2.371 178.549 176.300 -0.203 0.000 1.126 324 R CA 1.267 57.034 56.100 -0.555 0.000 0.963 324 R CB -0.371 29.396 30.300 -0.888 0.000 0.858 324 R HN 0.257 nan 8.270 nan 0.000 0.435 325 A N 1.534 124.219 122.820 -0.224 0.000 1.908 325 A HA -0.182 4.136 4.320 -0.002 0.000 0.218 325 A C 2.102 179.649 177.584 -0.063 0.000 1.181 325 A CA 1.256 53.224 52.037 -0.114 0.000 0.627 325 A CB -0.495 18.427 19.000 -0.130 0.000 0.818 325 A HN 0.256 nan 8.150 nan 0.000 0.445 326 L N -1.863 119.295 121.223 -0.108 0.000 2.046 326 L HA -0.132 4.206 4.340 -0.002 0.000 0.208 326 L C 2.239 179.121 176.870 0.020 0.000 1.077 326 L CA 2.260 57.071 54.840 -0.048 0.000 0.747 326 L CB -1.026 40.970 42.059 -0.105 0.000 0.896 326 L HN 0.466 nan 8.230 nan 0.000 0.432 327 Y N -0.210 120.021 120.300 -0.115 0.000 2.133 327 Y HA -0.260 4.288 4.550 -0.002 0.000 0.287 327 Y C 2.743 178.664 175.900 0.035 0.000 1.134 327 Y CA 2.331 60.411 58.100 -0.032 0.000 1.133 327 Y CB -0.376 38.128 38.460 0.074 0.000 0.987 327 Y HN 0.327 nan 8.280 nan 0.000 0.502 328 M N -1.016 118.656 119.600 0.120 0.000 2.108 328 M HA -0.254 4.225 4.480 -0.002 0.000 0.261 328 M C 2.171 178.445 176.300 -0.044 0.000 1.066 328 M CA 2.312 57.609 55.300 -0.005 0.000 1.107 328 M CB -0.246 32.363 32.600 0.015 0.000 1.356 328 M HN 0.175 nan 8.290 nan 0.000 0.406 329 S N 0.497 116.186 115.700 -0.018 0.000 2.370 329 S HA -0.203 4.265 4.470 -0.002 0.000 0.226 329 S C 1.790 176.381 174.600 -0.015 0.000 1.033 329 S CA 1.777 59.973 58.200 -0.006 0.000 1.011 329 S CB -0.400 62.805 63.200 0.008 0.000 0.852 329 S HN 0.505 nan 8.310 nan 0.000 0.457 330 K N 1.035 121.401 120.400 -0.057 0.000 2.057 330 K HA -0.064 4.255 4.320 -0.002 0.000 0.207 330 K C 1.993 178.596 176.600 0.004 0.000 1.049 330 K CA 1.271 57.516 56.287 -0.070 0.000 0.931 330 K CB -0.308 32.018 32.500 -0.290 0.000 0.714 330 K HN 0.293 nan 8.250 nan 0.000 0.440 331 I N 0.878 121.393 120.570 -0.091 0.000 2.118 331 I HA -0.434 3.735 4.170 -0.002 0.000 0.241 331 I C 2.508 178.636 176.117 0.018 0.000 1.070 331 I CA 1.350 62.651 61.300 0.002 0.000 1.327 331 I CB -0.421 37.544 38.000 -0.058 0.000 1.034 331 I HN 0.372 nan 8.210 nan 0.000 0.405 332 C N -0.436 118.873 119.300 0.016 0.000 2.413 332 C HA -0.173 4.286 4.460 -0.002 0.000 0.276 332 C C 3.305 178.246 174.990 -0.083 0.000 1.248 332 C CA 1.411 60.439 59.018 0.017 0.000 1.742 332 C CB -0.975 26.808 27.740 0.072 0.000 2.017 332 C HN 0.550 nan 8.230 nan 0.000 0.481 333 S N -0.832 114.855 115.700 -0.022 0.000 2.356 333 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 333 S C 1.661 176.256 174.600 -0.008 0.000 1.032 333 S CA 1.545 59.711 58.200 -0.058 0.000 1.005 333 S CB -0.393 62.792 63.200 -0.024 0.000 0.867 333 S HN 0.644 nan 8.310 nan 0.000 0.449 334 Y N 1.701 122.020 120.300 0.032 0.000 2.181 334 Y HA -0.017 4.532 4.550 -0.002 0.000 0.288 334 Y C 2.704 178.688 175.900 0.140 0.000 1.146 334 Y CA 0.825 59.030 58.100 0.175 0.000 1.164 334 Y CB -1.018 37.598 38.460 0.260 0.000 0.982 334 Y HN 0.340 nan 8.280 nan 0.000 0.515 335 A N 0.038 122.924 122.820 0.110 0.000 1.917 335 A HA -0.332 3.987 4.320 -0.002 0.000 0.219 335 A C 2.096 179.696 177.584 0.026 0.000 1.182 335 A CA 2.247 54.294 52.037 0.017 0.000 0.633 335 A CB -0.818 18.154 19.000 -0.046 0.000 0.819 335 A HN 0.583 nan 8.150 nan 0.000 0.448 336 Q N -1.038 118.706 119.800 -0.093 0.000 2.079 336 Q HA -0.060 4.279 4.340 -0.002 0.000 0.200 336 Q C 2.239 178.211 176.000 -0.046 0.000 0.974 336 Q CA 1.222 56.934 55.803 -0.151 0.000 0.840 336 Q CB -0.424 28.103 28.738 -0.352 0.000 0.898 336 Q HN 0.682 nan 8.270 nan 0.000 0.430 337 G N -0.252 108.534 108.800 -0.024 0.000 2.394 337 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.215 337 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.215 337 G C 1.003 175.883 174.900 -0.033 0.000 1.165 337 G CA 0.270 45.337 45.100 -0.056 0.000 0.784 337 G HN 0.203 nan 8.290 nan 0.000 0.535 338 F N 1.636 121.602 119.950 0.027 0.000 2.234 338 F HA 0.140 4.666 4.527 -0.002 0.000 0.299 338 F C 2.921 178.687 175.800 -0.057 0.000 1.087 338 F CA 0.868 58.890 58.000 0.036 0.000 1.340 338 F CB 0.000 39.071 39.000 0.117 0.000 1.031 338 F HN 0.229 nan 8.300 nan 0.000 0.500 339 A N -0.798 122.092 122.820 0.115 0.000 2.014 339 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 339 A C 2.127 179.730 177.584 0.031 0.000 1.163 339 A CA 1.346 53.408 52.037 0.042 0.000 0.652 339 A CB -0.710 18.324 19.000 0.056 0.000 0.808 339 A HN 0.449 nan 8.150 nan 0.000 0.449 340 Q N -0.605 119.219 119.800 0.039 0.000 2.020 340 Q HA -0.162 4.176 4.340 -0.002 0.000 0.202 340 Q C 2.089 178.162 176.000 0.121 0.000 0.982 340 Q CA 1.855 57.700 55.803 0.071 0.000 0.838 340 Q CB -0.213 28.562 28.738 0.062 0.000 0.899 340 Q HN 0.691 nan 8.270 nan 0.000 0.423 341 M N 0.238 119.910 119.600 0.120 0.000 2.149 341 M HA -0.198 4.281 4.480 -0.002 0.000 0.261 341 M C 2.312 178.733 176.300 0.202 0.000 1.064 341 M CA 1.444 56.871 55.300 0.212 0.000 1.102 341 M CB -0.299 32.399 32.600 0.162 0.000 1.369 341 M HN 0.141 nan 8.290 nan 0.000 0.408 342 K N 0.749 121.179 120.400 0.049 0.000 2.002 342 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 342 K C 2.039 178.665 176.600 0.042 0.000 1.048 342 K CA 1.570 57.870 56.287 0.022 0.000 0.930 342 K CB -0.148 32.240 32.500 -0.187 0.000 0.714 342 K HN 0.262 nan 8.250 nan 0.000 0.438 343 A N 1.249 124.072 122.820 0.005 0.000 1.892 343 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 343 A C 2.351 179.861 177.584 -0.124 0.000 1.188 343 A CA 2.368 54.383 52.037 -0.037 0.000 0.631 343 A CB -0.947 18.047 19.000 -0.010 0.000 0.822 343 A HN 0.532 nan 8.150 nan 0.000 0.447 344 A N -0.979 121.769 122.820 -0.120 0.000 1.877 344 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 344 A C 2.498 179.825 177.584 -0.428 0.000 1.186 344 A CA 2.314 54.150 52.037 -0.334 0.000 0.620 344 A CB -1.144 17.493 19.000 -0.605 0.000 0.822 344 A HN 0.657 nan 8.150 nan 0.000 0.443 345 S N -0.469 115.144 115.700 -0.145 0.000 2.374 345 S HA -0.239 4.230 4.470 -0.002 0.000 0.227 345 S C 1.897 176.407 174.600 -0.150 0.000 1.037 345 S CA 1.923 60.106 58.200 -0.029 0.000 1.024 345 S CB -0.394 62.925 63.200 0.199 0.000 0.861 345 S HN 0.672 nan 8.310 nan 0.000 0.456 346 E N 0.040 120.158 120.200 -0.137 0.000 2.046 346 E HA -0.147 4.202 4.350 -0.002 0.000 0.190 346 E C 2.192 178.626 176.600 -0.277 0.000 0.982 346 E CA 1.239 57.552 56.400 -0.145 0.000 0.800 346 E CB -0.241 29.407 29.700 -0.087 0.000 0.756 346 E HN 0.482 nan 8.360 nan 0.000 0.449 347 E N 0.507 120.446 120.200 -0.436 0.000 2.085 347 E HA -0.188 4.160 4.350 -0.002 0.000 0.194 347 E C 0.999 177.126 176.600 -0.788 0.000 0.994 347 E CA 1.438 57.441 56.400 -0.662 0.000 0.801 347 E CB -0.116 29.016 29.700 -0.947 0.000 0.743 347 E HN 0.346 nan 8.360 nan 0.000 0.453 348 Y N -0.382 119.528 120.300 -0.651 0.000 2.458 348 Y HA 0.334 4.882 4.550 -0.002 0.000 0.256 348 Y C -0.197 175.313 175.900 -0.650 0.000 1.159 348 Y CA 0.159 57.778 58.100 -0.801 0.000 1.261 348 Y CB -0.466 37.083 38.460 -1.519 0.000 1.119 348 Y HN -0.018 nan 8.280 nan 0.000 0.524 349 N N -1.350 117.153 118.700 -0.327 0.000 2.746 349 N HA -0.211 4.528 4.740 -0.002 0.000 0.250 349 N C -0.356 175.217 175.510 0.104 0.000 1.055 349 N CA 0.465 53.465 53.050 -0.084 0.000 0.699 349 N CB -1.261 37.213 38.487 -0.022 0.000 0.919 349 N HN 0.385 nan 8.380 nan 0.000 0.548 350 W N 0.163 121.459 121.300 -0.006 0.000 3.107 350 W HA 0.290 4.949 4.660 -0.003 0.000 0.293 350 W C 0.672 177.148 176.519 -0.071 0.000 1.239 350 W CA -0.011 57.306 57.345 -0.046 0.000 1.653 350 W CB -0.324 29.080 29.460 -0.093 0.000 1.068 350 W HN 0.187 nan 8.180 nan 0.000 0.615 351 N N 1.051 119.842 118.700 0.152 0.000 2.714 351 N HA -0.202 4.537 4.740 -0.002 0.000 0.252 351 N C -0.217 175.251 175.510 -0.070 0.000 1.014 351 N CA 0.832 53.909 53.050 0.045 0.000 0.735 351 N CB -1.786 36.727 38.487 0.044 0.000 0.924 351 N HN 0.143 nan 8.380 nan 0.000 0.540 352 L N 0.524 121.665 121.223 -0.136 0.000 2.490 352 L HA 0.026 4.365 4.340 -0.002 0.000 0.274 352 L C 1.250 177.665 176.870 -0.760 0.000 1.201 352 L CA 0.477 55.073 54.840 -0.406 0.000 0.869 352 L CB 0.328 42.153 42.059 -0.390 0.000 1.123 352 L HN -0.048 nan 8.230 nan 0.000 0.484 353 R N 3.363 123.515 120.500 -0.579 0.000 2.287 353 R HA 0.143 4.482 4.340 -0.002 0.000 0.327 353 R C -0.037 175.946 176.300 -0.529 0.000 1.109 353 R CA -0.360 55.438 56.100 -0.503 0.000 1.013 353 R CB 0.382 30.539 30.300 -0.238 0.000 1.126 353 R HN 0.481 nan 8.270 nan 0.000 0.503 354 Y N 0.801 120.935 120.300 -0.278 0.000 2.333 354 Y HA -0.100 4.448 4.550 -0.002 0.000 0.290 354 Y C 2.303 178.007 175.900 -0.328 0.000 1.144 354 Y CA 1.258 59.096 58.100 -0.437 0.000 1.228 354 Y CB -0.164 37.618 38.460 -1.130 0.000 0.985 354 Y HN 0.690 nan 8.280 nan 0.000 0.542 355 G N -0.122 108.616 108.800 -0.104 0.000 2.394 355 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.215 355 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.215 355 G C 1.210 176.118 174.900 0.014 0.000 1.165 355 G CA 1.038 46.187 45.100 0.082 0.000 0.784 355 G HN 0.258 nan 8.290 nan 0.000 0.535 356 D N 0.689 121.055 120.400 -0.057 0.000 2.144 356 D HA -0.063 4.576 4.640 -0.002 0.000 0.199 356 D C 2.485 178.701 176.300 -0.140 0.000 0.984 356 D CA 0.427 54.378 54.000 -0.083 0.000 0.834 356 D CB -0.130 40.605 40.800 -0.107 0.000 0.955 356 D HN 0.375 nan 8.370 nan 0.000 0.465 357 I N 1.000 121.456 120.570 -0.190 0.000 2.252 357 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 357 I C 2.436 178.299 176.117 -0.422 0.000 1.102 357 I CA 0.999 62.080 61.300 -0.365 0.000 1.385 357 I CB -0.214 37.585 38.000 -0.335 0.000 1.064 357 I HN -0.071 nan 8.210 nan 0.000 0.414 358 A N 0.410 123.227 122.820 -0.005 0.000 1.933 358 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 358 A C 2.406 180.051 177.584 0.101 0.000 1.175 358 A CA 1.747 53.889 52.037 0.174 0.000 0.628 358 A CB -0.645 18.481 19.000 0.211 0.000 0.814 358 A HN 0.458 nan 8.150 nan 0.000 0.444 359 M N 0.243 119.859 119.600 0.026 0.000 2.117 359 M HA -0.101 4.378 4.480 -0.002 0.000 0.262 359 M C 1.941 178.264 176.300 0.039 0.000 1.065 359 M CA 2.163 57.485 55.300 0.036 0.000 1.114 359 M CB -0.314 32.292 32.600 0.009 0.000 1.361 359 M HN 0.621 nan 8.290 nan 0.000 0.408 360 I N -2.862 117.686 120.570 -0.036 0.000 3.428 360 I HA -0.061 4.108 4.170 -0.002 0.000 0.286 360 I C 0.528 176.758 176.117 0.188 0.000 1.287 360 I CA 0.463 61.767 61.300 0.006 0.000 1.396 360 I CB -0.472 37.482 38.000 -0.076 0.000 1.062 360 I HN 0.074 nan 8.210 nan 0.000 0.471 361 F N 1.644 121.667 119.950 0.122 0.000 2.797 361 F HA 0.289 4.815 4.527 -0.002 0.000 0.302 361 F C 2.309 178.210 175.800 0.169 0.000 1.130 361 F CA 0.052 58.157 58.000 0.176 0.000 1.387 361 F CB -0.814 38.362 39.000 0.294 0.000 1.107 361 F HN 0.077 nan 8.300 nan 0.000 0.577 362 R N -0.309 120.365 120.500 0.289 0.000 2.240 362 R HA 0.196 4.535 4.340 -0.002 0.000 0.203 362 R C 0.937 177.329 176.300 0.154 0.000 1.011 362 R CA 0.554 56.779 56.100 0.209 0.000 1.007 362 R CB 0.052 30.440 30.300 0.147 0.000 0.911 362 R HN 0.310 nan 8.270 nan 0.000 0.468 363 G N -3.171 105.708 108.800 0.132 0.000 2.694 363 G HA2 0.443 4.402 3.960 -0.002 0.000 0.290 363 G HA3 0.443 4.402 3.960 -0.002 0.000 0.290 363 G C 0.233 175.163 174.900 0.048 0.000 1.386 363 G CA -0.092 45.053 45.100 0.075 0.000 0.872 363 G HN 0.093 nan 8.290 nan 0.000 0.475 364 G N -1.179 107.617 108.800 -0.008 0.000 3.078 364 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.227 364 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.227 364 G C 1.399 176.250 174.900 -0.083 0.000 1.306 364 G CA 1.319 46.392 45.100 -0.045 0.000 0.841 364 G HN 2.226 nan 8.290 nan 0.000 0.530 365 C N 0.141 119.419 119.300 -0.037 0.000 2.553 365 C HA 0.784 5.243 4.460 -0.002 0.000 0.345 365 C C 2.036 177.028 174.990 0.003 0.000 1.369 365 C CA -0.129 58.855 59.018 -0.058 0.000 2.447 365 C CB 0.210 27.903 27.740 -0.078 0.000 2.358 365 C HN 0.407 nan 8.230 nan 0.000 0.676 366 I N 1.309 121.964 120.570 0.141 0.000 2.500 366 I HA -0.025 4.143 4.170 -0.002 0.000 0.252 366 I C 2.155 178.394 176.117 0.203 0.000 1.142 366 I CA 0.992 62.372 61.300 0.134 0.000 1.451 366 I CB -0.486 37.624 38.000 0.184 0.000 1.093 366 I HN 0.779 nan 8.210 nan 0.000 0.430 367 I N 0.088 120.769 120.570 0.186 0.000 3.646 367 I HA 0.058 4.226 4.170 -0.002 0.000 0.301 367 I C 0.989 177.252 176.117 0.243 0.000 1.276 367 I CA -0.321 61.075 61.300 0.161 0.000 1.254 367 I CB -0.743 37.276 38.000 0.032 0.000 1.020 367 I HN 0.106 nan 8.210 nan 0.000 0.473 368 R N 2.438 123.070 120.500 0.220 0.000 2.502 368 R HA 0.519 4.858 4.340 -0.002 0.000 0.292 368 R C -0.512 175.930 176.300 0.237 0.000 0.998 368 R CA 0.461 56.693 56.100 0.221 0.000 1.056 368 R CB 0.075 30.458 30.300 0.139 0.000 0.939 368 R HN 0.348 nan 8.270 nan 0.000 0.411 369 A N 2.720 125.689 122.820 0.248 0.000 2.608 369 A HA 0.110 4.428 4.320 -0.002 0.000 0.292 369 A C 0.230 177.954 177.584 0.233 0.000 1.066 369 A CA -0.662 51.522 52.037 0.245 0.000 0.676 369 A CB 1.599 20.763 19.000 0.274 0.000 1.277 369 A HN 0.895 nan 8.150 nan 0.000 0.413 370 Q N 0.397 120.318 119.800 0.201 0.000 2.369 370 Q HA -0.117 4.222 4.340 -0.002 0.000 0.206 370 Q C 1.178 177.273 176.000 0.159 0.000 0.963 370 Q CA 1.726 57.616 55.803 0.145 0.000 0.894 370 Q CB -0.399 28.398 28.738 0.099 0.000 0.965 370 Q HN 0.800 nan 8.270 nan 0.000 0.475 371 F N 2.048 122.047 119.950 0.081 0.000 2.082 371 F HA -0.292 4.233 4.527 -0.002 0.000 0.298 371 F C 1.766 177.591 175.800 0.042 0.000 1.091 371 F CA 1.491 59.536 58.000 0.076 0.000 1.230 371 F CB -0.186 38.841 39.000 0.045 0.000 0.983 371 F HN 0.121 nan 8.300 nan 0.000 0.485 372 L N -0.164 121.122 121.223 0.104 0.000 2.201 372 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 372 L C 2.357 179.226 176.870 -0.001 0.000 1.105 372 L CA 1.518 56.405 54.840 0.078 0.000 0.775 372 L CB -1.671 40.556 42.059 0.280 0.000 0.913 372 L HN 0.288 nan 8.230 nan 0.000 0.440 373 Q N 0.848 120.638 119.800 -0.016 0.000 2.135 373 Q HA -0.192 4.147 4.340 -0.002 0.000 0.204 373 Q C 2.082 177.994 176.000 -0.147 0.000 0.981 373 Q CA 1.661 57.431 55.803 -0.055 0.000 0.856 373 Q CB 0.045 28.752 28.738 -0.052 0.000 0.902 373 Q HN 0.411 nan 8.270 nan 0.000 0.425 374 K N -0.437 119.801 120.400 -0.269 0.000 2.228 374 K HA 0.003 4.322 4.320 -0.002 0.000 0.202 374 K C 2.078 178.555 176.600 -0.205 0.000 1.051 374 K CA 0.972 57.002 56.287 -0.429 0.000 0.960 374 K CB 0.046 32.022 32.500 -0.873 0.000 0.743 374 K HN 0.308 nan 8.250 nan 0.000 0.458 375 I N 1.803 122.295 120.570 -0.130 0.000 2.193 375 I HA -0.238 3.930 4.170 -0.002 0.000 0.240 375 I C 2.701 178.832 176.117 0.024 0.000 1.084 375 I CA 1.058 62.308 61.300 -0.082 0.000 1.365 375 I CB -0.360 37.494 38.000 -0.244 0.000 1.064 375 I HN 0.160 nan 8.210 nan 0.000 0.410 376 K N 1.559 121.986 120.400 0.046 0.000 2.059 376 K HA -0.279 4.040 4.320 -0.002 0.000 0.212 376 K C 1.899 178.539 176.600 0.066 0.000 1.050 376 K CA 2.152 58.496 56.287 0.095 0.000 0.927 376 K CB -0.110 32.417 32.500 0.046 0.000 0.714 376 K HN 0.355 nan 8.250 nan 0.000 0.447 377 E N -0.396 119.790 120.200 -0.024 0.000 2.106 377 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 377 E C 1.923 178.494 176.600 -0.048 0.000 0.984 377 E CA 0.929 57.299 56.400 -0.050 0.000 0.806 377 E CB -0.078 29.550 29.700 -0.120 0.000 0.750 377 E HN 0.471 nan 8.360 nan 0.000 0.458 378 A N 0.370 123.139 122.820 -0.085 0.000 1.902 378 A HA -0.180 4.138 4.320 -0.002 0.000 0.217 378 A C 1.694 179.162 177.584 -0.193 0.000 1.181 378 A CA 1.240 53.186 52.037 -0.152 0.000 0.623 378 A CB -0.640 18.244 19.000 -0.195 0.000 0.818 378 A HN 0.265 nan 8.150 nan 0.000 0.443 379 Y N 0.271 120.589 120.300 0.031 0.000 2.395 379 Y HA -0.072 4.477 4.550 -0.002 0.000 0.293 379 Y C 1.985 177.917 175.900 0.053 0.000 1.123 379 Y CA 1.054 59.193 58.100 0.065 0.000 1.227 379 Y CB -0.326 38.199 38.460 0.108 0.000 1.012 379 Y HN 0.297 nan 8.280 nan 0.000 0.552 380 D N -0.339 120.157 120.400 0.160 0.000 2.178 380 D HA -0.127 4.512 4.640 -0.002 0.000 0.202 380 D C 2.189 178.528 176.300 0.064 0.000 0.974 380 D CA 0.985 55.041 54.000 0.095 0.000 0.841 380 D CB -0.117 40.717 40.800 0.057 0.000 0.953 380 D HN 0.174 nan 8.370 nan 0.000 0.478 381 R N -0.006 120.519 120.500 0.041 0.000 2.061 381 R HA -0.058 4.281 4.340 -0.002 0.000 0.230 381 R C -0.172 176.153 176.300 0.042 0.000 1.140 381 R CA 1.256 57.370 56.100 0.023 0.000 0.940 381 R CB 0.270 30.567 30.300 -0.005 0.000 0.839 381 R HN -0.066 nan 8.270 nan 0.000 0.429 382 D N -1.393 119.038 120.400 0.052 0.000 2.346 382 D HA 0.231 4.870 4.640 -0.002 0.000 0.255 382 D C -2.184 174.222 176.300 0.176 0.000 1.276 382 D CA -2.304 51.744 54.000 0.080 0.000 0.941 382 D CB 1.699 42.524 40.800 0.042 0.000 1.199 382 D HN -0.115 nan 8.370 nan 0.000 0.537 383 P HA -0.090 nan 4.420 nan 0.000 0.217 383 P C 0.564 178.080 177.300 0.360 0.000 1.148 383 P CA 1.028 64.309 63.100 0.301 0.000 0.828 383 P CB 0.351 32.157 31.700 0.178 0.000 0.783 384 A N -1.490 121.477 122.820 0.245 0.000 2.507 384 A HA 0.189 4.508 4.320 -0.002 0.000 0.270 384 A C 0.381 178.073 177.584 0.180 0.000 1.318 384 A CA -0.469 51.699 52.037 0.218 0.000 0.924 384 A CB -1.087 18.000 19.000 0.146 0.000 1.061 384 A HN 0.088 nan 8.150 nan 0.000 0.516 385 L N 1.612 122.954 121.223 0.198 0.000 2.628 385 L HA 0.019 4.358 4.340 -0.002 0.000 0.274 385 L C 1.507 178.444 176.870 0.111 0.000 1.209 385 L CA 1.151 56.050 54.840 0.098 0.000 0.930 385 L CB 0.153 42.178 42.059 -0.056 0.000 1.183 385 L HN 0.386 nan 8.230 nan 0.000 0.492 386 S N 2.943 118.693 115.700 0.084 0.000 2.414 386 S HA 0.042 4.510 4.470 -0.002 0.000 0.227 386 S C 0.777 175.427 174.600 0.084 0.000 1.022 386 S CA 0.398 58.650 58.200 0.086 0.000 0.958 386 S CB -0.273 62.986 63.200 0.099 0.000 0.797 386 S HN 0.775 nan 8.310 nan 0.000 0.493 387 N N -0.222 118.520 118.700 0.070 0.000 2.406 387 N HA 0.291 5.029 4.740 -0.002 0.000 0.283 387 N C -0.052 175.433 175.510 -0.041 0.000 1.074 387 N CA -0.369 52.694 53.050 0.022 0.000 0.916 387 N CB 1.527 40.031 38.487 0.027 0.000 1.639 387 N HN 0.097 nan 8.380 nan 0.000 0.485 388 L N 2.661 123.805 121.223 -0.131 0.000 2.265 388 L HA -0.023 4.316 4.340 -0.002 0.000 0.215 388 L C 2.033 178.820 176.870 -0.138 0.000 1.117 388 L CA 0.871 55.556 54.840 -0.258 0.000 0.782 388 L CB -0.034 41.703 42.059 -0.536 0.000 0.914 388 L HN 0.569 nan 8.230 nan 0.000 0.441 389 L N -0.867 120.317 121.223 -0.065 0.000 2.191 389 L HA -0.217 4.121 4.340 -0.002 0.000 0.212 389 L C 2.062 179.012 176.870 0.134 0.000 1.103 389 L CA 0.619 55.500 54.840 0.068 0.000 0.769 389 L CB -0.323 41.800 42.059 0.105 0.000 0.908 389 L HN 0.298 nan 8.230 nan 0.000 0.438 390 L N -0.394 120.894 121.223 0.110 0.000 2.552 390 L HA -0.005 4.334 4.340 -0.002 0.000 0.227 390 L C 0.545 177.462 176.870 0.080 0.000 1.146 390 L CA 0.601 55.502 54.840 0.103 0.000 0.858 390 L CB -1.004 41.113 42.059 0.095 0.000 0.969 390 L HN 0.261 nan 8.230 nan 0.000 0.451 391 D N -0.929 119.535 120.400 0.107 0.000 2.302 391 D HA 0.032 4.671 4.640 -0.002 0.000 0.248 391 D C 1.511 177.862 176.300 0.084 0.000 1.094 391 D CA 0.363 54.424 54.000 0.102 0.000 0.897 391 D CB 1.313 42.219 40.800 0.178 0.000 1.200 391 D HN 0.077 nan 8.370 nan 0.000 0.429 392 S N 3.175 118.893 115.700 0.029 0.000 2.380 392 S HA -0.374 4.095 4.470 -0.002 0.000 0.229 392 S C 1.989 176.560 174.600 -0.048 0.000 1.050 392 S CA 1.419 59.617 58.200 -0.003 0.000 1.100 392 S CB -1.073 62.123 63.200 -0.006 0.000 0.984 392 S HN 0.740 nan 8.310 nan 0.000 0.434 393 Y N 2.153 122.326 120.300 -0.212 0.000 2.097 393 Y HA -0.134 4.415 4.550 -0.002 0.000 0.282 393 Y C 1.968 177.642 175.900 -0.377 0.000 1.152 393 Y CA 1.584 59.463 58.100 -0.368 0.000 1.136 393 Y CB -0.678 37.420 38.460 -0.603 0.000 0.975 393 Y HN 0.228 nan 8.280 nan 0.000 0.498 394 F N 0.332 120.196 119.950 -0.144 0.000 2.206 394 F HA -0.028 4.498 4.527 -0.002 0.000 0.298 394 F C 2.474 178.152 175.800 -0.202 0.000 1.090 394 F CA 1.552 59.422 58.000 -0.217 0.000 1.323 394 F CB -0.741 38.215 39.000 -0.073 0.000 1.028 394 F HN -0.079 nan 8.300 nan 0.000 0.492 395 K N 0.497 120.924 120.400 0.045 0.000 2.063 395 K HA -0.266 4.052 4.320 -0.002 0.000 0.208 395 K C 1.789 178.348 176.600 -0.068 0.000 1.048 395 K CA 2.031 58.332 56.287 0.023 0.000 0.928 395 K CB -0.322 32.201 32.500 0.037 0.000 0.713 395 K HN 0.281 nan 8.250 nan 0.000 0.442 396 D N -0.170 120.131 120.400 -0.165 0.000 2.117 396 D HA -0.153 4.486 4.640 -0.002 0.000 0.198 396 D C 1.759 177.881 176.300 -0.296 0.000 0.982 396 D CA 1.025 54.902 54.000 -0.205 0.000 0.828 396 D CB 0.153 40.814 40.800 -0.233 0.000 0.967 396 D HN 0.060 nan 8.370 nan 0.000 0.464 397 I N 1.105 121.402 120.570 -0.454 0.000 2.142 397 I HA -0.187 3.981 4.170 -0.002 0.000 0.240 397 I C 2.755 178.619 176.117 -0.421 0.000 1.078 397 I CA 1.093 62.024 61.300 -0.615 0.000 1.343 397 I CB -1.496 36.142 38.000 -0.603 0.000 1.046 397 I HN 0.210 nan 8.210 nan 0.000 0.405 398 V N 0.739 120.510 119.914 -0.239 0.000 2.515 398 V HA -0.207 3.912 4.120 -0.002 0.000 0.250 398 V C 2.270 178.282 176.094 -0.137 0.000 1.058 398 V CA 1.784 63.961 62.300 -0.205 0.000 1.064 398 V CB -1.263 30.413 31.823 -0.245 0.000 0.675 398 V HN 0.616 nan 8.190 nan 0.000 0.461 399 E N 0.995 121.156 120.200 -0.066 0.000 2.106 399 E HA -0.217 4.131 4.350 -0.002 0.000 0.192 399 E C 2.279 178.883 176.600 0.007 0.000 0.984 399 E CA 1.322 57.722 56.400 -0.001 0.000 0.806 399 E CB -0.426 29.282 29.700 0.015 0.000 0.750 399 E HN 0.564 nan 8.360 nan 0.000 0.458 400 R N -0.983 119.511 120.500 -0.011 0.000 2.200 400 R HA 0.035 4.374 4.340 -0.002 0.000 0.208 400 R C 1.022 177.489 176.300 0.277 0.000 1.033 400 R CA 0.667 56.822 56.100 0.091 0.000 1.000 400 R CB 0.154 30.494 30.300 0.068 0.000 0.906 400 R HN 0.264 nan 8.270 nan 0.000 0.462 401 Y N 0.887 121.142 120.300 -0.076 0.000 2.442 401 Y HA 0.045 4.594 4.550 -0.002 0.000 0.250 401 Y C 2.158 177.997 175.900 -0.101 0.000 1.113 401 Y CA -0.247 57.801 58.100 -0.087 0.000 1.273 401 Y CB -0.095 38.321 38.460 -0.074 0.000 1.138 401 Y HN 0.115 nan 8.280 nan 0.000 0.522 402 Q N -0.291 119.528 119.800 0.031 0.000 2.226 402 Q HA -0.160 4.178 4.340 -0.002 0.000 0.204 402 Q C 0.580 176.580 176.000 -0.000 0.000 0.975 402 Q CA 1.800 57.573 55.803 -0.051 0.000 0.866 402 Q CB -0.207 28.466 28.738 -0.107 0.000 0.915 402 Q HN 0.180 nan 8.270 nan 0.000 0.440 403 D N 1.264 121.677 120.400 0.022 0.000 2.224 403 D HA -0.013 4.625 4.640 -0.002 0.000 0.205 403 D C 1.873 178.177 176.300 0.007 0.000 0.965 403 D CA 1.239 55.257 54.000 0.030 0.000 0.852 403 D CB -0.066 40.761 40.800 0.046 0.000 0.947 403 D HN 0.444 nan 8.370 nan 0.000 0.494 404 A N 0.867 123.659 122.820 -0.046 0.000 1.873 404 A HA -0.125 4.193 4.320 -0.002 0.000 0.215 404 A C 2.114 179.644 177.584 -0.090 0.000 1.186 404 A CA 0.827 52.793 52.037 -0.118 0.000 0.616 404 A CB -0.672 18.180 19.000 -0.246 0.000 0.823 404 A HN 0.217 nan 8.150 nan 0.000 0.442 405 L N 0.064 121.252 121.223 -0.059 0.000 2.012 405 L HA -0.153 4.185 4.340 -0.002 0.000 0.210 405 L C 2.480 179.353 176.870 0.005 0.000 1.073 405 L CA 2.008 56.829 54.840 -0.033 0.000 0.748 405 L CB -0.647 41.397 42.059 -0.025 0.000 0.891 405 L HN 0.367 nan 8.230 nan 0.000 0.431 406 R N -0.643 119.871 120.500 0.023 0.000 2.073 406 R HA -0.191 4.147 4.340 -0.002 0.000 0.234 406 R C 2.261 178.597 176.300 0.060 0.000 1.134 406 R CA 1.589 57.719 56.100 0.050 0.000 0.952 406 R CB -0.495 29.841 30.300 0.059 0.000 0.850 406 R HN 0.523 nan 8.270 nan 0.000 0.433 407 E N 0.666 120.902 120.200 0.059 0.000 2.118 407 E HA -0.197 4.152 4.350 -0.002 0.000 0.195 407 E C 1.851 178.516 176.600 0.107 0.000 0.992 407 E CA 0.985 57.444 56.400 0.098 0.000 0.804 407 E CB 0.153 29.926 29.700 0.121 0.000 0.741 407 E HN 0.173 nan 8.360 nan 0.000 0.458 408 I N 0.659 121.251 120.570 0.037 0.000 2.353 408 I HA -0.183 3.985 4.170 -0.002 0.000 0.248 408 I C 2.390 178.559 176.117 0.086 0.000 1.119 408 I CA 0.696 62.017 61.300 0.035 0.000 1.417 408 I CB -0.756 37.200 38.000 -0.073 0.000 1.078 408 I HN 0.100 nan 8.210 nan 0.000 0.421 409 V N 1.187 121.143 119.914 0.069 0.000 2.379 409 V HA -0.178 3.940 4.120 -0.002 0.000 0.245 409 V C 2.763 178.908 176.094 0.086 0.000 1.044 409 V CA 1.625 63.971 62.300 0.077 0.000 1.036 409 V CB -0.965 30.899 31.823 0.069 0.000 0.664 409 V HN 0.421 nan 8.190 nan 0.000 0.453 410 A N -0.365 122.508 122.820 0.089 0.000 1.930 410 A HA -0.184 4.134 4.320 -0.002 0.000 0.217 410 A C 2.376 180.022 177.584 0.103 0.000 1.175 410 A CA 2.345 54.436 52.037 0.089 0.000 0.627 410 A CB -0.767 18.285 19.000 0.088 0.000 0.815 410 A HN 0.504 nan 8.150 nan 0.000 0.443 411 T N 0.080 114.717 114.554 0.138 0.000 2.812 411 T HA 0.095 4.443 4.350 -0.002 0.000 0.264 411 T C 2.282 177.051 174.700 0.114 0.000 1.042 411 T CA 1.251 63.444 62.100 0.154 0.000 1.140 411 T CB -0.414 68.613 68.868 0.264 0.000 0.870 411 T HN 0.568 nan 8.240 nan 0.000 0.445 412 A N 1.795 124.689 122.820 0.123 0.000 1.892 412 A HA 0.024 4.342 4.320 -0.002 0.000 0.218 412 A C 2.649 180.276 177.584 0.072 0.000 1.188 412 A CA 2.090 54.187 52.037 0.100 0.000 0.631 412 A CB -1.258 17.808 19.000 0.111 0.000 0.822 412 A HN 0.508 nan 8.150 nan 0.000 0.447 413 A N -1.006 121.856 122.820 0.071 0.000 1.865 413 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 413 A C 2.129 179.740 177.584 0.045 0.000 1.191 413 A CA 2.201 54.272 52.037 0.056 0.000 0.623 413 A CB -0.477 18.557 19.000 0.056 0.000 0.826 413 A HN 0.440 nan 8.150 nan 0.000 0.444 414 M N -0.830 118.800 119.600 0.050 0.000 2.394 414 M HA 0.036 4.515 4.480 -0.002 0.000 0.264 414 M C 1.848 178.165 176.300 0.029 0.000 1.073 414 M CA 1.045 56.369 55.300 0.040 0.000 1.111 414 M CB -1.016 31.614 32.600 0.049 0.000 1.401 414 M HN 0.379 nan 8.290 nan 0.000 0.448 415 R N -0.390 120.126 120.500 0.026 0.000 2.290 415 R HA 0.244 4.582 4.340 -0.002 0.000 0.197 415 R C 0.864 177.153 176.300 -0.018 0.000 0.913 415 R CA 0.563 56.663 56.100 -0.000 0.000 1.040 415 R CB 0.223 30.514 30.300 -0.014 0.000 0.992 415 R HN 0.505 nan 8.270 nan 0.000 0.500 416 G N 2.027 110.828 108.800 0.002 0.000 2.182 416 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.248 416 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.248 416 G C -0.039 174.860 174.900 -0.001 0.000 1.042 416 G CA -0.183 44.917 45.100 -0.001 0.000 0.775 416 G HN 0.221 nan 8.290 nan 0.000 0.501 417 I N 1.969 122.553 120.570 0.025 0.000 2.339 417 I HA 0.330 4.498 4.170 -0.002 0.000 0.290 417 I C -1.791 174.411 176.117 0.141 0.000 0.994 417 I CA -2.500 58.845 61.300 0.075 0.000 1.191 417 I CB 1.868 39.894 38.000 0.043 0.000 1.343 417 I HN -0.076 nan 8.210 nan 0.000 0.458 418 P HA 0.103 nan 4.420 nan 0.000 0.281 418 P C -0.344 177.033 177.300 0.129 0.000 1.252 418 P CA -0.134 63.041 63.100 0.125 0.000 0.778 418 P CB 1.294 33.047 31.700 0.087 0.000 0.895 419 V N 1.034 121.007 119.914 0.099 0.000 2.502 419 V HA 0.242 4.361 4.120 -0.002 0.000 0.261 419 V C -1.886 174.251 176.094 0.072 0.000 0.996 419 V CA -1.613 60.744 62.300 0.094 0.000 1.095 419 V CB 0.963 32.849 31.823 0.104 0.000 1.325 419 V HN 0.252 nan 8.190 nan 0.000 0.574 420 P HA -0.101 nan 4.420 nan 0.000 0.215 420 P C 1.801 179.134 177.300 0.056 0.000 1.153 420 P CA 2.345 65.481 63.100 0.059 0.000 0.853 420 P CB 0.135 31.868 31.700 0.056 0.000 0.788 421 G N 0.000 108.828 108.800 0.046 0.000 2.414 421 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.215 421 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.215 421 G C 1.730 176.655 174.900 0.042 0.000 1.188 421 G CA 1.194 46.315 45.100 0.035 0.000 0.783 421 G HN 0.254 nan 8.290 nan 0.000 0.537 422 S N 1.425 117.155 115.700 0.051 0.000 2.368 422 S HA 0.041 4.509 4.470 -0.002 0.000 0.224 422 S C 2.786 177.423 174.600 0.062 0.000 1.029 422 S CA 1.150 59.380 58.200 0.050 0.000 0.988 422 S CB -0.502 62.727 63.200 0.049 0.000 0.838 422 S HN 0.587 nan 8.310 nan 0.000 0.462 423 A N 2.386 125.247 122.820 0.069 0.000 1.873 423 A HA -0.173 4.145 4.320 -0.002 0.000 0.218 423 A C 2.423 180.061 177.584 0.090 0.000 1.193 423 A CA 2.332 54.416 52.037 0.078 0.000 0.629 423 A CB -1.199 17.845 19.000 0.074 0.000 0.826 423 A HN 0.651 nan 8.150 nan 0.000 0.447 424 S N -0.131 115.620 115.700 0.085 0.000 2.447 424 S HA 0.142 4.611 4.470 -0.002 0.000 0.233 424 S C 1.996 176.671 174.600 0.125 0.000 1.006 424 S CA 1.194 59.453 58.200 0.099 0.000 0.957 424 S CB -0.553 62.693 63.200 0.076 0.000 0.773 424 S HN 0.902 nan 8.310 nan 0.000 0.507 425 A N 1.922 124.803 122.820 0.101 0.000 1.877 425 A HA 0.090 4.408 4.320 -0.002 0.000 0.216 425 A C 2.199 179.911 177.584 0.213 0.000 1.186 425 A CA 1.505 53.619 52.037 0.128 0.000 0.620 425 A CB -0.885 18.157 19.000 0.071 0.000 0.822 425 A HN 0.493 nan 8.150 nan 0.000 0.443 426 L N -0.198 121.124 121.223 0.164 0.000 2.017 426 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 426 L C 2.768 179.774 176.870 0.226 0.000 1.073 426 L CA 2.137 57.089 54.840 0.187 0.000 0.745 426 L CB -0.939 41.197 42.059 0.127 0.000 0.894 426 L HN 0.364 nan 8.230 nan 0.000 0.432 427 A N -1.420 121.510 122.820 0.184 0.000 1.917 427 A HA -0.329 3.989 4.320 -0.002 0.000 0.219 427 A C 2.321 180.024 177.584 0.197 0.000 1.182 427 A CA 2.135 54.271 52.037 0.165 0.000 0.633 427 A CB -1.226 17.858 19.000 0.141 0.000 0.819 427 A HN 0.648 nan 8.150 nan 0.000 0.448 428 Y N -1.487 118.883 120.300 0.117 0.000 2.133 428 Y HA -0.234 4.315 4.550 -0.002 0.000 0.287 428 Y C 2.246 178.240 175.900 0.158 0.000 1.134 428 Y CA 1.986 60.155 58.100 0.115 0.000 1.133 428 Y CB -0.764 37.746 38.460 0.084 0.000 0.987 428 Y HN 0.397 nan 8.280 nan 0.000 0.502 429 Y N 1.450 121.812 120.300 0.103 0.000 2.114 429 Y HA -0.297 4.251 4.550 -0.002 0.000 0.282 429 Y C 2.089 177.990 175.900 0.001 0.000 1.165 429 Y CA 2.392 60.505 58.100 0.022 0.000 1.148 429 Y CB -0.664 37.855 38.460 0.098 0.000 0.972 429 Y HN 0.209 nan 8.280 nan 0.000 0.504 430 D N -1.085 119.337 120.400 0.037 0.000 2.269 430 D HA -0.102 4.537 4.640 -0.002 0.000 0.208 430 D C 2.207 178.451 176.300 -0.092 0.000 0.963 430 D CA 1.290 55.259 54.000 -0.052 0.000 0.864 430 D CB 0.003 40.845 40.800 0.070 0.000 0.936 430 D HN 0.346 nan 8.370 nan 0.000 0.505 431 S N -0.377 115.280 115.700 -0.071 0.000 2.388 431 S HA -0.093 4.376 4.470 -0.002 0.000 0.223 431 S C 1.759 176.284 174.600 -0.126 0.000 1.034 431 S CA 0.013 58.171 58.200 -0.069 0.000 0.963 431 S CB -0.143 63.051 63.200 -0.010 0.000 0.827 431 S HN 0.271 nan 8.310 nan 0.000 0.481 432 Y N 3.399 123.474 120.300 -0.375 0.000 2.181 432 Y HA -0.138 4.410 4.550 -0.002 0.000 0.288 432 Y C 2.237 177.956 175.900 -0.302 0.000 1.146 432 Y CA 1.662 59.523 58.100 -0.399 0.000 1.164 432 Y CB -0.129 37.962 38.460 -0.615 0.000 0.982 432 Y HN 0.205 nan 8.280 nan 0.000 0.515 433 R N -0.886 119.423 120.500 -0.318 0.000 2.310 433 R HA 0.131 4.469 4.340 -0.002 0.000 0.202 433 R C -0.242 175.912 176.300 -0.243 0.000 0.933 433 R CA 0.570 56.470 56.100 -0.333 0.000 1.054 433 R CB -0.483 29.566 30.300 -0.418 0.000 0.985 433 R HN 0.050 nan 8.270 nan 0.000 0.489 434 T N 0.722 115.152 114.554 -0.207 0.000 2.758 434 T HA 0.437 4.785 4.350 -0.002 0.000 0.285 434 T C 0.818 175.441 174.700 -0.130 0.000 0.981 434 T CA -0.265 61.753 62.100 -0.137 0.000 0.965 434 T CB 1.745 70.555 68.868 -0.097 0.000 0.927 434 T HN 0.293 nan 8.240 nan 0.000 0.448 435 A N 3.865 126.621 122.820 -0.107 0.000 1.970 435 A HA 0.237 4.556 4.320 -0.002 0.000 0.216 435 A C 0.840 178.384 177.584 -0.065 0.000 1.170 435 A CA 0.681 52.661 52.037 -0.095 0.000 0.645 435 A CB 0.254 19.207 19.000 -0.078 0.000 0.816 435 A HN 0.590 nan 8.150 nan 0.000 0.447 436 V N 1.445 121.329 119.914 -0.049 0.000 2.349 436 V HA 0.373 4.491 4.120 -0.002 0.000 0.284 436 V C -0.341 175.738 176.094 -0.025 0.000 1.014 436 V CA -0.358 61.924 62.300 -0.030 0.000 0.826 436 V CB 1.080 32.891 31.823 -0.019 0.000 1.009 436 V HN 0.375 nan 8.190 nan 0.000 0.431 437 L N 6.142 127.353 121.223 -0.020 0.000 2.431 437 L HA 0.501 4.839 4.340 -0.002 0.000 0.260 437 L C -1.062 175.806 176.870 -0.003 0.000 1.098 437 L CA -1.648 53.184 54.840 -0.012 0.000 0.800 437 L CB 1.565 43.618 42.059 -0.010 0.000 1.210 437 L HN 0.396 nan 8.230 nan 0.000 0.465 438 P HA 0.008 nan 4.420 nan 0.000 0.258 438 P C 0.562 177.863 177.300 0.002 0.000 1.319 438 P CA 0.194 63.295 63.100 0.001 0.000 0.785 438 P CB 0.169 31.871 31.700 0.003 0.000 1.252 439 A N 1.572 124.396 122.820 0.007 0.000 2.172 439 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 439 A C 2.087 179.676 177.584 0.009 0.000 1.154 439 A CA 1.023 53.066 52.037 0.010 0.000 0.701 439 A CB -1.011 18.001 19.000 0.019 0.000 0.789 439 A HN 0.325 nan 8.150 nan 0.000 0.465 440 N N 0.558 119.263 118.700 0.008 0.000 2.166 440 N HA -0.175 4.564 4.740 -0.002 0.000 0.186 440 N C 1.531 177.026 175.510 -0.024 0.000 1.019 440 N CA 1.675 54.729 53.050 0.007 0.000 0.856 440 N CB -0.705 37.791 38.487 0.014 0.000 0.993 440 N HN 0.394 nan 8.380 nan 0.000 0.426 441 L N 0.907 122.112 121.223 -0.030 0.000 2.027 441 L HA 0.107 4.446 4.340 -0.002 0.000 0.206 441 L C 2.391 179.213 176.870 -0.081 0.000 1.074 441 L CA 1.043 55.848 54.840 -0.058 0.000 0.745 441 L CB -0.549 41.484 42.059 -0.043 0.000 0.898 441 L HN 0.077 nan 8.230 nan 0.000 0.433 442 I N -0.667 119.875 120.570 -0.046 0.000 2.118 442 I HA -0.345 3.824 4.170 -0.002 0.000 0.241 442 I C 2.536 178.612 176.117 -0.068 0.000 1.070 442 I CA 1.293 62.570 61.300 -0.038 0.000 1.327 442 I CB -0.446 37.550 38.000 -0.005 0.000 1.034 442 I HN 0.398 nan 8.210 nan 0.000 0.405 443 Q N 0.366 120.139 119.800 -0.044 0.000 2.135 443 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 443 Q C 2.399 178.330 176.000 -0.114 0.000 0.981 443 Q CA 1.854 57.639 55.803 -0.030 0.000 0.856 443 Q CB -0.413 28.356 28.738 0.052 0.000 0.902 443 Q HN 0.609 nan 8.270 nan 0.000 0.425 444 A N 0.894 123.600 122.820 -0.190 0.000 1.902 444 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 444 A C 2.102 179.360 177.584 -0.544 0.000 1.181 444 A CA 1.510 53.325 52.037 -0.370 0.000 0.623 444 A CB -0.490 18.315 19.000 -0.325 0.000 0.818 444 A HN 0.387 nan 8.150 nan 0.000 0.443 445 Q N -0.645 118.927 119.800 -0.381 0.000 2.030 445 Q HA -0.193 4.145 4.340 -0.002 0.000 0.204 445 Q C 2.365 177.988 176.000 -0.629 0.000 0.986 445 Q CA 1.799 57.383 55.803 -0.365 0.000 0.843 445 Q CB -0.212 28.446 28.738 -0.133 0.000 0.904 445 Q HN 0.623 nan 8.270 nan 0.000 0.420 446 R N 0.562 120.711 120.500 -0.585 0.000 2.105 446 R HA -0.153 4.185 4.340 -0.002 0.000 0.239 446 R C 2.042 178.071 176.300 -0.452 0.000 1.135 446 R CA 1.425 57.085 56.100 -0.734 0.000 0.967 446 R CB -0.204 29.971 30.300 -0.209 0.000 0.861 446 R HN 0.327 nan 8.270 nan 0.000 0.442 447 D N -0.300 119.967 120.400 -0.222 0.000 2.149 447 D HA -0.167 4.472 4.640 -0.002 0.000 0.201 447 D C 1.573 177.821 176.300 -0.088 0.000 0.972 447 D CA 0.864 54.875 54.000 0.018 0.000 0.835 447 D CB 0.079 41.047 40.800 0.279 0.000 0.966 447 D HN 0.157 nan 8.370 nan 0.000 0.476 448 Y N 0.797 120.708 120.300 -0.649 0.000 2.181 448 Y HA -0.230 4.319 4.550 -0.002 0.000 0.288 448 Y C 1.949 177.766 175.900 -0.138 0.000 1.146 448 Y CA 2.012 59.735 58.100 -0.629 0.000 1.164 448 Y CB -0.538 37.425 38.460 -0.829 0.000 0.982 448 Y HN 0.052 nan 8.280 nan 0.000 0.515 449 F N -2.709 117.342 119.950 0.168 0.000 2.582 449 F HA 0.465 4.991 4.527 -0.002 0.000 0.290 449 F C 1.719 177.561 175.800 0.071 0.000 1.115 449 F CA 0.665 58.751 58.000 0.144 0.000 1.445 449 F CB -0.572 38.483 39.000 0.091 0.000 1.126 449 F HN -0.147 nan 8.300 nan 0.000 0.574 450 G N -0.716 108.100 108.800 0.027 0.000 4.165 450 G HA2 0.430 4.389 3.960 -0.002 0.000 0.287 450 G HA3 0.430 4.389 3.960 -0.002 0.000 0.287 450 G C 0.722 175.332 174.900 -0.484 0.000 1.019 450 G CA -0.038 44.969 45.100 -0.155 0.000 0.806 450 G HN 0.804 nan 8.290 nan 0.000 0.447 451 A N 0.701 123.430 122.820 -0.152 0.000 2.704 451 A HA -0.237 4.082 4.320 -0.002 0.000 0.299 451 A C 1.204 178.738 177.584 -0.083 0.000 1.507 451 A CA 1.130 53.181 52.037 0.023 0.000 0.776 451 A CB -2.290 16.651 19.000 -0.099 0.000 1.027 451 A HN 0.580 nan 8.150 nan 0.000 0.475 452 H N 0.223 119.357 119.070 0.106 0.000 2.547 452 H HA 0.146 4.700 4.556 -0.002 0.000 0.266 452 H C 1.403 176.813 175.328 0.136 0.000 0.988 452 H CA 2.057 58.152 56.048 0.079 0.000 1.147 452 H CB -0.295 29.482 29.762 0.025 0.000 1.365 452 H HN 1.636 nan 8.280 nan 0.000 0.589 453 T N -0.970 113.789 114.554 0.343 0.000 0.541 453 T HA -0.200 4.148 4.350 -0.002 0.000 0.774 453 T C -0.633 174.314 174.700 0.412 0.000 0.992 453 T CA 0.470 62.794 62.100 0.373 0.000 4.077 453 T CB -1.305 67.677 68.868 0.190 0.000 2.303 453 T HN 0.562 nan 8.240 nan 0.000 0.398 454 Y N -0.720 119.710 120.300 0.216 0.000 2.677 454 Y HA 0.911 5.460 4.550 -0.002 0.000 0.334 454 Y C -0.402 175.639 175.900 0.236 0.000 1.154 454 Y CA -1.399 56.816 58.100 0.191 0.000 1.070 454 Y CB 0.974 39.546 38.460 0.186 0.000 1.294 454 Y HN 1.000 nan 8.280 nan 0.000 0.475 455 E N 0.812 121.143 120.200 0.218 0.000 2.264 455 E HA 0.686 5.034 4.350 -0.002 0.000 0.260 455 E C -1.258 175.471 176.600 0.215 0.000 0.961 455 E CA -1.462 55.040 56.400 0.170 0.000 0.834 455 E CB 2.312 32.092 29.700 0.134 0.000 1.230 455 E HN 0.698 nan 8.360 nan 0.000 0.412 456 R N -0.481 120.108 120.500 0.148 0.000 2.854 456 R HA 0.438 4.777 4.340 -0.002 0.000 0.271 456 R C 0.265 176.602 176.300 0.061 0.000 0.994 456 R CA -0.796 55.355 56.100 0.085 0.000 0.945 456 R CB 0.593 30.842 30.300 -0.086 0.000 1.194 456 R HN 0.210 nan 8.270 nan 0.000 0.476 457 V N 0.790 120.730 119.914 0.042 0.000 2.515 457 V HA -0.228 3.890 4.120 -0.002 0.000 0.250 457 V C 1.321 177.424 176.094 0.014 0.000 1.058 457 V CA 2.336 64.652 62.300 0.028 0.000 1.064 457 V CB -0.750 31.084 31.823 0.019 0.000 0.675 457 V HN 0.917 nan 8.190 nan 0.000 0.461 458 D N -0.700 119.698 120.400 -0.004 0.000 2.369 458 D HA 0.029 4.668 4.640 -0.002 0.000 0.231 458 D C 1.016 177.318 176.300 0.003 0.000 0.967 458 D CA 0.319 54.314 54.000 -0.009 0.000 0.905 458 D CB -0.023 40.760 40.800 -0.027 0.000 1.044 458 D HN 0.259 nan 8.370 nan 0.000 0.487 459 K N 0.417 120.815 120.400 -0.003 0.000 2.098 459 K HA 0.340 4.658 4.320 -0.002 0.000 0.261 459 K C -0.184 176.504 176.600 0.146 0.000 0.987 459 K CA -0.259 56.071 56.287 0.072 0.000 0.916 459 K CB 1.491 34.048 32.500 0.095 0.000 1.039 459 K HN -0.032 nan 8.250 nan 0.000 0.455 460 E N 1.059 121.344 120.200 0.141 0.000 2.360 460 E HA 0.283 4.631 4.350 -0.002 0.000 0.253 460 E C -0.251 176.400 176.600 0.086 0.000 1.189 460 E CA -0.556 55.906 56.400 0.104 0.000 1.252 460 E CB 0.720 30.450 29.700 0.051 0.000 1.408 460 E HN 0.689 nan 8.360 nan 0.000 0.464 461 G N 0.717 109.609 108.800 0.153 0.000 2.870 461 G HA2 0.551 4.509 3.960 -0.002 0.000 0.299 461 G HA3 0.551 4.509 3.960 -0.002 0.000 0.299 461 G C -1.462 173.239 174.900 -0.331 0.000 1.324 461 G CA -0.683 44.309 45.100 -0.179 0.000 0.808 461 G HN 0.254 nan 8.290 nan 0.000 0.535 462 I N 0.285 120.426 120.570 -0.715 0.000 2.382 462 I HA 0.674 4.843 4.170 -0.002 0.000 0.286 462 I C -1.527 174.145 176.117 -0.741 0.000 1.002 462 I CA -0.943 60.070 61.300 -0.478 0.000 1.135 462 I CB 0.724 38.573 38.000 -0.251 0.000 1.288 462 I HN 0.263 nan 8.210 nan 0.000 0.448 463 F N 5.660 125.422 119.950 -0.312 0.000 2.563 463 F HA 0.488 5.013 4.527 -0.002 0.000 0.316 463 F C -0.421 175.254 175.800 -0.208 0.000 1.076 463 F CA -0.748 57.029 58.000 -0.372 0.000 0.921 463 F CB 1.606 40.195 39.000 -0.684 0.000 1.209 463 F HN 0.448 nan 8.300 nan 0.000 0.462 464 H N -0.133 119.013 119.070 0.127 0.000 2.840 464 H HA 0.505 5.060 4.556 -0.002 0.000 0.340 464 H C -1.343 174.118 175.328 0.223 0.000 1.004 464 H CA -0.343 55.862 56.048 0.262 0.000 1.288 464 H CB 1.486 31.336 29.762 0.146 0.000 1.607 464 H HN 0.579 nan 8.280 nan 0.000 0.522 465 T N 4.266 118.651 114.554 -0.283 0.000 2.882 465 T HA 0.133 4.481 4.350 -0.002 0.000 0.287 465 T C -0.043 174.181 174.700 -0.792 0.000 0.992 465 T CA -0.623 61.132 62.100 -0.576 0.000 1.076 465 T CB 0.889 69.176 68.868 -0.969 0.000 0.961 465 T HN 0.605 nan 8.240 nan 0.000 0.490 466 E N 2.003 121.915 120.200 -0.480 0.000 1.893 466 E HA 0.149 4.498 4.350 -0.002 0.000 0.269 466 E C -0.284 176.123 176.600 -0.321 0.000 1.129 466 E CA -0.092 56.154 56.400 -0.257 0.000 0.904 466 E CB 0.193 29.836 29.700 -0.095 0.000 1.077 466 E HN 0.652 nan 8.360 nan 0.000 0.407 467 W N 2.652 123.740 121.300 -0.353 0.000 2.595 467 W HA -0.042 4.617 4.660 -0.002 0.000 0.257 467 W C 0.736 177.009 176.519 -0.411 0.000 1.267 467 W CA -0.100 56.950 57.345 -0.492 0.000 1.300 467 W CB 0.216 29.061 29.460 -1.026 0.000 1.120 467 W HN 0.453 nan 8.180 nan 0.000 0.618 468 L N 0.807 121.961 121.223 -0.114 0.000 2.629 468 L HA 0.186 4.525 4.340 -0.002 0.000 0.230 468 L C 0.962 177.809 176.870 -0.038 0.000 1.151 468 L CA -0.066 54.747 54.840 -0.046 0.000 0.924 468 L CB -1.712 40.342 42.059 -0.009 0.000 1.137 468 L HN -0.099 nan 8.230 nan 0.000 0.457 469 K N 0.000 120.352 120.400 -0.079 0.000 2.780 469 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 469 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 469 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 469 K HN 0.000 nan 8.250 nan 0.000 0.543