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 3kb6_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVLFTSVPQE DVPFYQEALK DLSLKIYTTD VSKVPENELK KAELISVFVY DATA SEQUENCE DKLTEELLSK XPRLKLIHTR SVGFDHIDLD YCKKKGILVT HIPAYSPESV DATA SEQUENCE AEHTFAXILT LVKRLKRIED RVKKLNFSQD SEILARELNR LTLGVIGTGR DATA SEQUENCE IGSRVAXYGL AFGXKVLcYD VVKREDLKEK GcVYTSLDEL LKESDVISLH DATA SEQUENCE VPYTKETHHX INEERISLXK DGVYLINTAR GKVVDTDALY RAYQRGKFSG DATA SEQUENCE LGLDVFEDEE ILILKKYTEG KATDKNLKIL ELACKDNVII TPHIAYYTDK DATA SEQUENCE SLERIREETV KVVKAFVKGD LEQIKGNFVV GPS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.580 175.510 0.116 0.000 1.280 2 N CA 0.000 53.104 53.050 0.090 0.000 0.885 2 N CB 0.000 38.535 38.487 0.080 0.000 1.341 3 V N 2.086 122.077 119.914 0.128 0.000 2.459 3 V HA 0.548 4.664 4.120 -0.007 0.000 0.295 3 V C -0.329 175.891 176.094 0.211 0.000 1.029 3 V CA -0.741 61.666 62.300 0.178 0.000 0.874 3 V CB 1.775 33.722 31.823 0.206 0.000 0.985 3 V HN 0.508 nan 8.190 nan 0.000 0.438 4 L N 5.822 127.182 121.223 0.229 0.000 2.325 4 L HA 0.645 4.981 4.340 -0.007 0.000 0.281 4 L C -1.139 175.921 176.870 0.315 0.000 1.004 4 L CA 0.046 55.040 54.840 0.257 0.000 0.823 4 L CB 1.166 43.327 42.059 0.170 0.000 1.236 4 L HN 0.479 nan 8.230 nan 0.000 0.415 5 F N 3.169 123.164 119.950 0.074 0.000 2.436 5 F HA 0.622 5.145 4.527 -0.007 0.000 0.340 5 F C 0.647 176.518 175.800 0.119 0.000 1.113 5 F CA -0.472 57.551 58.000 0.037 0.000 1.022 5 F CB 2.166 41.133 39.000 -0.055 0.000 1.128 5 F HN 0.602 nan 8.300 nan 0.000 0.466 6 T N -1.414 113.249 114.554 0.182 0.000 2.940 6 T HA 0.413 4.759 4.350 -0.007 0.000 0.288 6 T C 0.138 174.936 174.700 0.163 0.000 1.045 6 T CA -0.847 61.365 62.100 0.188 0.000 1.018 6 T CB 1.549 70.474 68.868 0.096 0.000 1.151 6 T HN 0.559 nan 8.240 nan 0.000 0.529 7 S N -0.641 115.160 115.700 0.169 0.000 3.614 7 S HA -0.104 4.362 4.470 -0.007 0.000 0.360 7 S C 0.087 174.775 174.600 0.147 0.000 1.023 7 S CA 0.401 58.697 58.200 0.159 0.000 1.114 7 S CB -1.940 61.372 63.200 0.187 0.000 0.907 7 S HN 0.882 nan 8.310 nan 0.000 0.470 8 V N 2.193 122.211 119.914 0.173 0.000 2.383 8 V HA 0.299 4.415 4.120 -0.007 0.000 0.275 8 V C -1.793 174.388 176.094 0.145 0.000 1.036 8 V CA -1.926 60.489 62.300 0.191 0.000 0.889 8 V CB 1.045 33.030 31.823 0.269 0.000 0.985 8 V HN 0.069 nan 8.190 nan 0.000 0.459 9 P HA -0.013 nan 4.420 nan 0.000 0.265 9 P C 0.613 177.969 177.300 0.094 0.000 1.187 9 P CA 0.191 63.344 63.100 0.089 0.000 0.766 9 P CB 0.581 32.328 31.700 0.079 0.000 0.820 10 Q N 2.931 122.772 119.800 0.069 0.000 2.152 10 Q HA -0.258 4.078 4.340 -0.007 0.000 0.206 10 Q C 1.241 177.272 176.000 0.053 0.000 0.985 10 Q CA 2.069 57.906 55.803 0.057 0.000 0.863 10 Q CB -0.550 28.211 28.738 0.038 0.000 0.904 10 Q HN 0.444 nan 8.270 nan 0.000 0.422 11 E N 0.045 120.272 120.200 0.046 0.000 2.265 11 E HA -0.134 4.212 4.350 -0.007 0.000 0.196 11 E C 1.006 177.623 176.600 0.028 0.000 0.996 11 E CA 1.317 57.734 56.400 0.028 0.000 0.832 11 E CB -0.096 29.614 29.700 0.015 0.000 0.756 11 E HN 0.417 nan 8.360 nan 0.000 0.491 12 D N -0.520 119.916 120.400 0.061 0.000 2.350 12 D HA 0.021 4.657 4.640 -0.007 0.000 0.213 12 D C 1.518 177.909 176.300 0.150 0.000 1.031 12 D CA 0.122 54.167 54.000 0.075 0.000 0.861 12 D CB 0.328 41.228 40.800 0.167 0.000 0.926 12 D HN 0.039 nan 8.370 nan 0.000 0.520 13 V N 1.657 121.649 119.914 0.130 0.000 2.307 13 V HA -0.153 3.963 4.120 -0.007 0.000 0.245 13 V C -0.612 175.519 176.094 0.062 0.000 1.045 13 V CA 1.594 63.963 62.300 0.116 0.000 1.024 13 V CB -1.225 30.636 31.823 0.062 0.000 0.651 13 V HN 0.148 nan 8.190 nan 0.000 0.449 14 P HA -0.183 nan 4.420 nan 0.000 0.215 14 P C 1.722 179.015 177.300 -0.012 0.000 1.153 14 P CA 1.453 64.558 63.100 0.009 0.000 0.853 14 P CB -0.128 31.582 31.700 0.016 0.000 0.788 15 F N -0.775 119.088 119.950 -0.145 0.000 2.075 15 F HA -0.250 4.273 4.527 -0.006 0.000 0.297 15 F C 2.054 177.711 175.800 -0.237 0.000 1.113 15 F CA 1.646 59.507 58.000 -0.232 0.000 1.218 15 F CB -0.968 37.810 39.000 -0.370 0.000 0.984 15 F HN -0.153 nan 8.300 nan 0.000 0.472 16 Y N 0.878 121.096 120.300 -0.136 0.000 2.242 16 Y HA -0.185 4.361 4.550 -0.007 0.000 0.291 16 Y C 2.648 178.336 175.900 -0.354 0.000 1.137 16 Y CA 1.610 59.511 58.100 -0.331 0.000 1.181 16 Y CB -1.222 37.029 38.460 -0.349 0.000 0.989 16 Y HN 0.216 nan 8.280 nan 0.000 0.527 17 Q N -0.344 119.393 119.800 -0.105 0.000 2.096 17 Q HA -0.266 4.070 4.340 -0.007 0.000 0.204 17 Q C 2.117 178.031 176.000 -0.143 0.000 0.982 17 Q CA 1.902 57.635 55.803 -0.117 0.000 0.850 17 Q CB -0.133 28.558 28.738 -0.078 0.000 0.901 17 Q HN 0.396 nan 8.270 nan 0.000 0.422 18 E N 0.359 120.447 120.200 -0.186 0.000 2.076 18 E HA -0.082 4.264 4.350 -0.007 0.000 0.190 18 E C 1.696 178.158 176.600 -0.231 0.000 0.979 18 E CA 1.188 57.477 56.400 -0.185 0.000 0.807 18 E CB -0.142 29.453 29.700 -0.175 0.000 0.761 18 E HN 0.312 nan 8.360 nan 0.000 0.454 19 A N 0.189 122.780 122.820 -0.380 0.000 1.969 19 A HA 0.012 4.328 4.320 -0.007 0.000 0.218 19 A C 1.665 179.141 177.584 -0.180 0.000 1.169 19 A CA 1.022 52.845 52.037 -0.356 0.000 0.635 19 A CB -0.214 18.405 19.000 -0.636 0.000 0.810 19 A HN 0.308 nan 8.150 nan 0.000 0.445 20 L N -0.203 120.927 121.223 -0.155 0.000 3.017 20 L HA 0.127 4.463 4.340 -0.007 0.000 0.255 20 L C 1.608 178.432 176.870 -0.077 0.000 1.247 20 L CA 0.085 54.873 54.840 -0.087 0.000 1.038 20 L CB 0.055 42.061 42.059 -0.089 0.000 1.380 20 L HN 0.491 nan 8.230 nan 0.000 0.548 21 K N -1.189 119.161 120.400 -0.084 0.000 2.280 21 K HA -0.118 4.198 4.320 -0.007 0.000 0.202 21 K C 0.342 176.917 176.600 -0.042 0.000 1.047 21 K CA 1.182 57.430 56.287 -0.066 0.000 0.942 21 K CB 0.071 32.531 32.500 -0.067 0.000 0.739 21 K HN 0.204 nan 8.250 nan 0.000 0.457 22 D N 0.931 121.312 120.400 -0.033 0.000 2.325 22 D HA 0.177 4.813 4.640 -0.007 0.000 0.225 22 D C 0.181 176.477 176.300 -0.007 0.000 1.096 22 D CA 0.165 54.154 54.000 -0.019 0.000 0.844 22 D CB 0.202 40.992 40.800 -0.017 0.000 0.925 22 D HN 0.197 nan 8.370 nan 0.000 0.513 23 L N -0.347 120.873 121.223 -0.006 0.000 2.331 23 L HA 0.282 4.618 4.340 -0.007 0.000 0.268 23 L C 0.720 177.596 176.870 0.011 0.000 1.015 23 L CA -0.772 54.075 54.840 0.013 0.000 0.807 23 L CB 1.728 43.804 42.059 0.028 0.000 1.293 23 L HN -0.276 nan 8.230 nan 0.000 0.451 24 S N 1.895 117.611 115.700 0.027 0.000 2.485 24 S HA 0.390 4.856 4.470 -0.007 0.000 0.312 24 S C -0.736 173.887 174.600 0.039 0.000 1.102 24 S CA -0.527 57.689 58.200 0.027 0.000 1.066 24 S CB -0.375 62.846 63.200 0.034 0.000 1.102 24 S HN 0.344 nan 8.310 nan 0.000 0.519 25 L N 5.160 126.393 121.223 0.016 0.000 2.313 25 L HA 0.763 5.099 4.340 -0.007 0.000 0.283 25 L C -0.723 176.151 176.870 0.007 0.000 1.013 25 L CA -0.334 54.512 54.840 0.010 0.000 0.816 25 L CB 1.584 43.610 42.059 -0.056 0.000 1.236 25 L HN 0.463 nan 8.230 nan 0.000 0.419 26 K N 5.046 125.478 120.400 0.054 0.000 2.376 26 K HA 0.670 4.986 4.320 -0.007 0.000 0.257 26 K C -1.549 175.094 176.600 0.071 0.000 0.939 26 K CA -0.249 56.061 56.287 0.039 0.000 0.809 26 K CB 1.051 33.620 32.500 0.115 0.000 1.121 26 K HN 0.627 nan 8.250 nan 0.000 0.425 27 I N 5.028 125.560 120.570 -0.063 0.000 2.406 27 I HA 0.348 4.514 4.170 -0.007 0.000 0.290 27 I C -0.976 175.059 176.117 -0.136 0.000 0.999 27 I CA -0.939 60.362 61.300 0.003 0.000 1.124 27 I CB 1.156 39.139 38.000 -0.030 0.000 1.289 27 I HN 0.551 nan 8.210 nan 0.000 0.441 28 Y N 2.951 123.314 120.300 0.104 0.000 2.393 28 Y HA 0.234 4.780 4.550 -0.007 0.000 0.341 28 Y C 1.398 177.352 175.900 0.090 0.000 0.988 28 Y CA -0.603 57.546 58.100 0.081 0.000 1.078 28 Y CB 2.151 40.653 38.460 0.071 0.000 1.203 28 Y HN 0.647 nan 8.280 nan 0.000 0.453 29 T N -2.770 111.905 114.554 0.202 0.000 3.054 29 T HA -0.008 4.338 4.350 -0.007 0.000 0.259 29 T C 0.935 175.721 174.700 0.144 0.000 1.092 29 T CA 0.583 62.772 62.100 0.149 0.000 1.121 29 T CB -0.077 68.849 68.868 0.096 0.000 0.912 29 T HN 0.579 nan 8.240 nan 0.000 0.489 30 T N 2.722 117.380 114.554 0.173 0.000 2.788 30 T HA 0.259 4.605 4.350 -0.007 0.000 0.287 30 T C -0.137 174.627 174.700 0.107 0.000 1.007 30 T CA -0.697 61.477 62.100 0.122 0.000 1.005 30 T CB 0.377 69.315 68.868 0.117 0.000 1.012 30 T HN 0.553 nan 8.240 nan 0.000 0.530 31 D N 1.590 122.026 120.400 0.059 0.000 2.383 31 D HA 0.039 4.675 4.640 -0.007 0.000 0.248 31 D C 1.509 177.800 176.300 -0.015 0.000 1.170 31 D CA -0.650 53.377 54.000 0.046 0.000 0.977 31 D CB 1.113 41.945 40.800 0.053 0.000 1.120 31 D HN 0.323 nan 8.370 nan 0.000 0.481 32 V N 1.542 121.447 119.914 -0.015 0.000 2.568 32 V HA -0.278 3.839 4.120 -0.007 0.000 0.253 32 V C 2.522 178.567 176.094 -0.081 0.000 1.072 32 V CA 2.916 65.178 62.300 -0.062 0.000 1.084 32 V CB -0.849 30.954 31.823 -0.033 0.000 0.676 32 V HN 0.757 nan 8.190 nan 0.000 0.469 33 S N -0.814 114.856 115.700 -0.050 0.000 2.447 33 S HA -0.154 4.312 4.470 -0.007 0.000 0.233 33 S C 1.728 176.288 174.600 -0.066 0.000 1.006 33 S CA 1.084 59.253 58.200 -0.050 0.000 0.957 33 S CB -0.357 62.825 63.200 -0.030 0.000 0.773 33 S HN 0.508 nan 8.310 nan 0.000 0.507 34 K N 1.151 121.502 120.400 -0.081 0.000 2.404 34 K HA 0.401 4.717 4.320 -0.007 0.000 0.194 34 K C -0.380 176.117 176.600 -0.171 0.000 1.023 34 K CA -0.189 56.047 56.287 -0.086 0.000 1.094 34 K CB 0.169 32.643 32.500 -0.044 0.000 0.841 34 K HN 0.297 nan 8.250 nan 0.000 0.523 35 V N 3.227 122.981 119.914 -0.266 0.000 2.498 35 V HA 0.180 4.296 4.120 -0.007 0.000 0.279 35 V C -2.148 173.817 176.094 -0.215 0.000 1.048 35 V CA -2.041 59.987 62.300 -0.452 0.000 0.967 35 V CB 0.911 32.400 31.823 -0.556 0.000 0.988 35 V HN 0.091 nan 8.190 nan 0.000 0.473 36 P HA 0.023 nan 4.420 nan 0.000 0.265 36 P C 0.837 178.118 177.300 -0.032 0.000 1.187 36 P CA 0.126 63.203 63.100 -0.037 0.000 0.766 36 P CB 0.641 32.359 31.700 0.030 0.000 0.820 37 E N 3.210 123.399 120.200 -0.018 0.000 2.130 37 E HA -0.300 4.046 4.350 -0.007 0.000 0.196 37 E C 1.623 178.227 176.600 0.007 0.000 0.998 37 E CA 1.585 57.979 56.400 -0.010 0.000 0.806 37 E CB -0.212 29.485 29.700 -0.005 0.000 0.738 37 E HN 0.484 nan 8.360 nan 0.000 0.459 38 N N 0.157 118.868 118.700 0.018 0.000 2.223 38 N HA -0.210 4.526 4.740 -0.007 0.000 0.185 38 N C 1.258 176.793 175.510 0.043 0.000 1.016 38 N CA 1.129 54.197 53.050 0.031 0.000 0.863 38 N CB -0.157 38.352 38.487 0.036 0.000 0.983 38 N HN 0.207 nan 8.380 nan 0.000 0.429 39 E N 1.107 121.337 120.200 0.050 0.000 2.076 39 E HA 0.067 4.413 4.350 -0.007 0.000 0.190 39 E C 2.392 179.021 176.600 0.048 0.000 0.979 39 E CA 0.167 56.612 56.400 0.075 0.000 0.807 39 E CB -0.220 29.562 29.700 0.136 0.000 0.761 39 E HN 0.412 nan 8.360 nan 0.000 0.454 40 L N 0.909 122.138 121.223 0.010 0.000 2.042 40 L HA -0.204 4.132 4.340 -0.007 0.000 0.210 40 L C 2.526 179.409 176.870 0.022 0.000 1.076 40 L CA 1.321 56.163 54.840 0.003 0.000 0.749 40 L CB -0.393 41.654 42.059 -0.021 0.000 0.893 40 L HN 0.059 nan 8.230 nan 0.000 0.432 41 K N 0.180 120.595 120.400 0.025 0.000 2.147 41 K HA -0.177 4.139 4.320 -0.007 0.000 0.205 41 K C 1.968 178.592 176.600 0.039 0.000 1.049 41 K CA 1.306 57.611 56.287 0.030 0.000 0.936 41 K CB 0.066 32.583 32.500 0.027 0.000 0.722 41 K HN 0.273 nan 8.250 nan 0.000 0.446 42 K N -0.178 120.249 120.400 0.046 0.000 2.361 42 K HA 0.119 4.435 4.320 -0.007 0.000 0.196 42 K C 0.283 176.920 176.600 0.062 0.000 1.039 42 K CA -0.009 56.310 56.287 0.052 0.000 1.001 42 K CB 0.653 33.187 32.500 0.057 0.000 0.795 42 K HN 0.015 nan 8.250 nan 0.000 0.495 43 A N 1.681 124.539 122.820 0.064 0.000 2.409 43 A HA 0.074 4.390 4.320 -0.007 0.000 0.262 43 A C 0.262 177.891 177.584 0.075 0.000 1.113 43 A CA -0.172 51.910 52.037 0.075 0.000 0.790 43 A CB 0.251 19.293 19.000 0.070 0.000 1.046 43 A HN 0.255 nan 8.150 nan 0.000 0.496 44 E N 1.526 121.781 120.200 0.093 0.000 2.389 44 E HA 0.227 4.573 4.350 -0.007 0.000 0.199 44 E C -0.247 176.421 176.600 0.112 0.000 0.978 44 E CA 0.124 56.591 56.400 0.112 0.000 0.912 44 E CB 0.559 30.342 29.700 0.138 0.000 0.907 44 E HN 0.603 nan 8.360 nan 0.000 0.494 45 L N 1.554 122.835 121.223 0.097 0.000 2.439 45 L HA 0.517 4.853 4.340 -0.007 0.000 0.270 45 L C -1.570 175.318 176.870 0.029 0.000 0.972 45 L CA -0.705 54.157 54.840 0.038 0.000 0.836 45 L CB 2.008 44.111 42.059 0.073 0.000 1.255 45 L HN -0.027 nan 8.230 nan 0.000 0.404 46 I N 3.294 123.849 120.570 -0.025 0.000 2.441 46 I HA 0.450 4.616 4.170 -0.007 0.000 0.295 46 I C -0.589 175.439 176.117 -0.149 0.000 0.994 46 I CA -0.072 61.197 61.300 -0.051 0.000 1.144 46 I CB 2.004 39.986 38.000 -0.030 0.000 1.314 46 I HN 0.621 nan 8.210 nan 0.000 0.445 47 S N 7.018 122.524 115.700 -0.323 0.000 2.498 47 S HA 0.686 5.152 4.470 -0.007 0.000 0.317 47 S C -0.712 173.687 174.600 -0.334 0.000 1.090 47 S CA -0.558 57.353 58.200 -0.480 0.000 1.089 47 S CB 0.869 63.350 63.200 -1.198 0.000 0.997 47 S HN 0.522 nan 8.310 nan 0.000 0.470 48 V N 3.353 123.172 119.914 -0.158 0.000 3.158 48 V HA 0.826 4.942 4.120 -0.007 0.000 0.315 48 V C -0.652 175.492 176.094 0.083 0.000 1.148 48 V CA -0.895 61.396 62.300 -0.015 0.000 1.042 48 V CB 1.410 33.254 31.823 0.034 0.000 1.101 48 V HN 0.821 nan 8.190 nan 0.000 0.448 49 F N 0.197 120.090 119.950 -0.095 0.000 2.790 49 F HA 0.637 5.160 4.527 -0.007 0.000 0.386 49 F C 1.210 176.765 175.800 -0.407 0.000 1.206 49 F CA -0.191 57.685 58.000 -0.206 0.000 1.109 49 F CB 2.170 41.064 39.000 -0.177 0.000 1.469 49 F HN 0.493 nan 8.300 nan 0.000 0.513 50 V N -0.451 118.533 119.914 -1.549 0.000 3.380 50 V HA -0.106 4.010 4.120 -0.007 0.000 0.268 50 V C 0.581 175.905 176.094 -1.283 0.000 1.168 50 V CA 1.212 62.404 62.300 -1.848 0.000 1.156 50 V CB -1.427 29.267 31.823 -1.881 0.000 0.785 50 V HN 0.756 nan 8.190 nan 0.000 0.487 51 Y N 0.342 120.383 120.300 -0.432 0.000 2.462 51 Y HA 0.372 4.918 4.550 -0.007 0.000 0.261 51 Y C 0.911 176.755 175.900 -0.093 0.000 1.146 51 Y CA -1.139 56.840 58.100 -0.202 0.000 1.283 51 Y CB -0.186 38.209 38.460 -0.109 0.000 1.090 51 Y HN 0.302 nan 8.280 nan 0.000 0.526 52 D N 1.956 122.369 120.400 0.021 0.000 2.352 52 D HA 0.021 4.657 4.640 -0.007 0.000 0.245 52 D C -0.100 176.260 176.300 0.100 0.000 1.224 52 D CA 0.036 54.079 54.000 0.072 0.000 0.879 52 D CB 0.839 41.687 40.800 0.080 0.000 1.057 52 D HN 0.130 nan 8.370 nan 0.000 0.491 53 K N 3.534 123.970 120.400 0.060 0.000 2.273 53 K HA 0.197 4.513 4.320 -0.007 0.000 0.287 53 K C -0.101 176.504 176.600 0.009 0.000 1.089 53 K CA -0.414 55.903 56.287 0.050 0.000 0.909 53 K CB 0.312 32.829 32.500 0.028 0.000 1.123 53 K HN 0.351 nan 8.250 nan 0.000 0.473 54 L N 5.693 126.911 121.223 -0.008 0.000 2.449 54 L HA 0.129 4.465 4.340 -0.007 0.000 0.255 54 L C 0.670 177.486 176.870 -0.090 0.000 1.167 54 L CA -0.621 54.184 54.840 -0.058 0.000 1.090 54 L CB 0.084 42.100 42.059 -0.072 0.000 1.385 54 L HN 0.678 nan 8.230 nan 0.000 0.411 55 T N -3.814 110.679 114.554 -0.102 0.000 2.816 55 T HA 0.088 4.434 4.350 -0.007 0.000 0.282 55 T C 1.114 175.646 174.700 -0.280 0.000 0.993 55 T CA -0.547 61.471 62.100 -0.136 0.000 0.994 55 T CB 1.803 70.612 68.868 -0.100 0.000 1.025 55 T HN 0.545 nan 8.240 nan 0.000 0.529 56 E N 0.347 120.338 120.200 -0.349 0.000 2.086 56 E HA -0.328 4.018 4.350 -0.007 0.000 0.205 56 E C 1.964 178.281 176.600 -0.471 0.000 1.027 56 E CA 2.047 58.058 56.400 -0.648 0.000 0.830 56 E CB -0.203 29.291 29.700 -0.344 0.000 0.751 56 E HN 0.890 nan 8.360 nan 0.000 0.456 57 E N -0.096 119.960 120.200 -0.239 0.000 2.085 57 E HA -0.237 4.109 4.350 -0.007 0.000 0.194 57 E C 2.241 178.758 176.600 -0.138 0.000 0.994 57 E CA 1.295 57.606 56.400 -0.149 0.000 0.801 57 E CB -0.153 29.492 29.700 -0.092 0.000 0.743 57 E HN 0.350 nan 8.360 nan 0.000 0.453 58 L N 0.703 121.838 121.223 -0.146 0.000 2.044 58 L HA -0.081 4.255 4.340 -0.007 0.000 0.205 58 L C 2.242 179.040 176.870 -0.120 0.000 1.075 58 L CA 1.368 56.142 54.840 -0.110 0.000 0.747 58 L CB -0.307 41.698 42.059 -0.089 0.000 0.903 58 L HN 0.197 nan 8.230 nan 0.000 0.435 59 L N -0.927 120.175 121.223 -0.202 0.000 2.191 59 L HA -0.180 4.156 4.340 -0.007 0.000 0.212 59 L C 2.445 179.291 176.870 -0.039 0.000 1.103 59 L CA 1.080 55.834 54.840 -0.144 0.000 0.769 59 L CB -0.648 41.266 42.059 -0.242 0.000 0.908 59 L HN 0.242 nan 8.230 nan 0.000 0.438 60 S N -0.653 114.986 115.700 -0.102 0.000 2.440 60 S HA -0.100 4.366 4.470 -0.007 0.000 0.238 60 S C 0.986 175.607 174.600 0.034 0.000 1.010 60 S CA 1.106 59.327 58.200 0.035 0.000 0.972 60 S CB -0.109 63.090 63.200 -0.002 0.000 0.774 60 S HN 0.379 nan 8.310 nan 0.000 0.501 64 R N 0.227 120.755 120.500 0.048 0.000 2.359 64 R HA 0.319 4.655 4.340 -0.007 0.000 0.231 64 R C 0.365 176.703 176.300 0.063 0.000 0.913 64 R CA -0.340 55.791 56.100 0.052 0.000 1.075 64 R CB 0.263 30.594 30.300 0.052 0.000 1.087 64 R HN 0.063 nan 8.270 nan 0.000 0.515 65 L N 1.350 122.609 121.223 0.060 0.000 2.360 65 L HA 0.067 4.403 4.340 -0.007 0.000 0.276 65 L C 0.565 177.470 176.870 0.060 0.000 1.121 65 L CA 0.814 55.688 54.840 0.058 0.000 0.845 65 L CB 0.834 42.923 42.059 0.050 0.000 1.143 65 L HN -0.079 nan 8.230 nan 0.000 0.452 66 K N 4.363 124.808 120.400 0.075 0.000 2.350 66 K HA 0.329 4.645 4.320 -0.007 0.000 0.196 66 K C -0.569 176.017 176.600 -0.024 0.000 1.084 66 K CA 0.060 56.409 56.287 0.102 0.000 0.967 66 K CB 0.556 33.228 32.500 0.288 0.000 0.950 66 K HN 0.519 nan 8.250 nan 0.000 0.512 67 L N 1.101 122.235 121.223 -0.148 0.000 2.493 67 L HA 0.478 4.814 4.340 -0.007 0.000 0.265 67 L C -1.773 174.997 176.870 -0.168 0.000 0.954 67 L CA -0.696 53.973 54.840 -0.285 0.000 0.844 67 L CB 1.801 43.378 42.059 -0.803 0.000 1.302 67 L HN -0.066 nan 8.230 nan 0.000 0.405 68 I N 3.705 124.207 120.570 -0.113 0.000 2.339 68 I HA 0.309 4.475 4.170 -0.007 0.000 0.290 68 I C -0.908 175.175 176.117 -0.057 0.000 0.994 68 I CA -0.488 60.762 61.300 -0.083 0.000 1.191 68 I CB 1.314 39.267 38.000 -0.078 0.000 1.343 68 I HN 0.573 nan 8.210 nan 0.000 0.458 69 H N 4.428 123.400 119.070 -0.162 0.000 2.511 69 H HA 0.374 4.926 4.556 -0.007 0.000 0.328 69 H C -0.658 174.614 175.328 -0.093 0.000 1.044 69 H CA -0.240 55.725 56.048 -0.138 0.000 1.212 69 H CB 1.426 31.083 29.762 -0.176 0.000 1.428 69 H HN 0.487 nan 8.280 nan 0.000 0.483 70 T N 4.704 118.964 114.554 -0.491 0.000 2.795 70 T HA 0.282 4.628 4.350 -0.007 0.000 0.282 70 T C 0.245 174.687 174.700 -0.429 0.000 0.980 70 T CA -0.857 61.075 62.100 -0.279 0.000 1.012 70 T CB 0.267 69.148 68.868 0.021 0.000 0.936 70 T HN 0.730 nan 8.240 nan 0.000 0.457 71 R N 3.706 124.099 120.500 -0.178 0.000 4.556 71 R HA 0.327 4.663 4.340 -0.007 0.000 0.197 71 R C -0.094 176.270 176.300 0.107 0.000 1.791 71 R CA -0.305 55.771 56.100 -0.040 0.000 1.526 71 R CB -0.457 29.876 30.300 0.055 0.000 1.410 71 R HN 0.713 nan 8.270 nan 0.000 0.826 72 S N -2.849 112.895 115.700 0.074 0.000 2.611 72 S HA 0.127 4.593 4.470 -0.007 0.000 0.270 72 S C 0.394 175.141 174.600 0.246 0.000 1.131 72 S CA -1.037 57.249 58.200 0.143 0.000 0.826 72 S CB 1.197 64.341 63.200 -0.093 0.000 1.095 72 S HN -0.087 nan 8.310 nan 0.000 0.461 73 V N 1.101 121.188 119.914 0.288 0.000 2.407 73 V HA 0.227 4.343 4.120 -0.007 0.000 0.245 73 V C 1.783 178.052 176.094 0.292 0.000 1.041 73 V CA 1.820 64.279 62.300 0.265 0.000 1.040 73 V CB -1.042 30.857 31.823 0.126 0.000 0.671 73 V HN 1.067 nan 8.190 nan 0.000 0.455 74 G N -0.541 108.305 108.800 0.077 0.000 2.467 74 G HA2 0.384 4.340 3.960 -0.007 0.000 0.257 74 G HA3 0.384 4.340 3.960 -0.007 0.000 0.257 74 G C -0.161 174.766 174.900 0.044 0.000 1.227 74 G CA -0.169 44.867 45.100 -0.106 0.000 0.835 74 G HN 0.495 nan 8.290 nan 0.000 0.556 75 F N -0.796 119.195 119.950 0.069 0.000 2.859 75 F HA 0.236 4.759 4.527 -0.006 0.000 0.324 75 F C 1.260 177.014 175.800 -0.076 0.000 1.158 75 F CA -0.423 57.533 58.000 -0.072 0.000 1.147 75 F CB 0.363 39.253 39.000 -0.184 0.000 1.137 75 F HN 0.419 nan 8.300 nan 0.000 0.516 76 D N 0.901 121.308 120.400 0.011 0.000 2.350 76 D HA -0.245 4.391 4.640 -0.007 0.000 0.216 76 D C 1.320 177.714 176.300 0.156 0.000 0.968 76 D CA 1.245 55.311 54.000 0.110 0.000 0.894 76 D CB -0.820 40.091 40.800 0.184 0.000 0.909 76 D HN 0.605 nan 8.370 nan 0.000 0.520 77 H N 0.340 119.399 119.070 -0.018 0.000 2.556 77 H HA 0.254 4.806 4.556 -0.006 0.000 0.268 77 H C 0.565 175.885 175.328 -0.014 0.000 0.996 77 H CA -0.211 55.812 56.048 -0.042 0.000 1.157 77 H CB -0.292 29.393 29.762 -0.127 0.000 1.355 77 H HN 0.179 nan 8.280 nan 0.000 0.597 78 I N 2.026 122.470 120.570 -0.210 0.000 2.378 78 I HA 0.049 4.215 4.170 -0.007 0.000 0.291 78 I C -0.092 175.993 176.117 -0.053 0.000 0.992 78 I CA -0.909 60.279 61.300 -0.188 0.000 1.154 78 I CB 2.043 39.875 38.000 -0.279 0.000 1.315 78 I HN -0.104 nan 8.210 nan 0.000 0.448 79 D N 7.089 127.469 120.400 -0.032 0.000 2.416 79 D HA 0.120 4.756 4.640 -0.007 0.000 0.240 79 D C 0.958 177.286 176.300 0.047 0.000 1.250 79 D CA 0.195 54.203 54.000 0.013 0.000 0.967 79 D CB 0.737 41.536 40.800 -0.002 0.000 1.059 79 D HN 0.473 nan 8.370 nan 0.000 0.512 80 L N 2.364 123.599 121.223 0.020 0.000 2.093 80 L HA -0.117 4.219 4.340 -0.007 0.000 0.208 80 L C 1.761 178.635 176.870 0.008 0.000 1.085 80 L CA 0.606 55.441 54.840 -0.009 0.000 0.755 80 L CB -0.141 41.889 42.059 -0.048 0.000 0.904 80 L HN 0.251 nan 8.230 nan 0.000 0.435 81 D N -0.358 120.058 120.400 0.027 0.000 2.123 81 D HA -0.249 4.387 4.640 -0.007 0.000 0.196 81 D C 1.933 178.255 176.300 0.036 0.000 0.992 81 D CA 1.421 55.434 54.000 0.021 0.000 0.833 81 D CB -0.244 40.574 40.800 0.030 0.000 0.954 81 D HN 0.299 nan 8.370 nan 0.000 0.455 82 Y N 1.241 121.521 120.300 -0.034 0.000 2.128 82 Y HA -0.282 4.264 4.550 -0.007 0.000 0.284 82 Y C 2.498 178.377 175.900 -0.035 0.000 1.154 82 Y CA 1.304 59.385 58.100 -0.031 0.000 1.149 82 Y CB -0.427 38.016 38.460 -0.028 0.000 0.976 82 Y HN 0.004 nan 8.280 nan 0.000 0.505 83 C N 0.694 120.040 119.300 0.077 0.000 2.413 83 C HA -0.195 4.261 4.460 -0.007 0.000 0.276 83 C C 2.643 177.575 174.990 -0.097 0.000 1.236 83 C CA 1.598 60.607 59.018 -0.016 0.000 1.735 83 C CB -1.007 26.737 27.740 0.007 0.000 2.031 83 C HN 0.541 nan 8.230 nan 0.000 0.474 84 K N 0.941 121.291 120.400 -0.083 0.000 2.026 84 K HA -0.193 4.123 4.320 -0.007 0.000 0.208 84 K C 2.144 178.676 176.600 -0.114 0.000 1.048 84 K CA 1.416 57.650 56.287 -0.088 0.000 0.929 84 K CB -0.276 32.183 32.500 -0.069 0.000 0.713 84 K HN 0.485 nan 8.250 nan 0.000 0.439 85 K N 1.466 121.780 120.400 -0.144 0.000 2.074 85 K HA -0.227 4.089 4.320 -0.007 0.000 0.209 85 K C 1.792 178.268 176.600 -0.207 0.000 1.048 85 K CA 1.782 57.966 56.287 -0.172 0.000 0.926 85 K CB 0.060 32.438 32.500 -0.203 0.000 0.713 85 K HN -0.155 nan 8.250 nan 0.000 0.444 86 K N -1.230 118.999 120.400 -0.286 0.000 2.379 86 K HA 0.129 4.445 4.320 -0.007 0.000 0.194 86 K C 0.480 176.995 176.600 -0.142 0.000 1.031 86 K CA 0.764 56.892 56.287 -0.264 0.000 1.037 86 K CB 0.811 33.063 32.500 -0.413 0.000 0.824 86 K HN 0.467 nan 8.250 nan 0.000 0.516 87 G N 1.092 109.823 108.800 -0.115 0.000 2.147 87 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.244 87 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.244 87 G C -0.094 174.780 174.900 -0.043 0.000 1.005 87 G CA 0.089 45.147 45.100 -0.069 0.000 0.713 87 G HN 0.224 nan 8.290 nan 0.000 0.515 88 I N 0.934 121.474 120.570 -0.050 0.000 2.416 88 I HA 0.320 4.486 4.170 -0.007 0.000 0.288 88 I C 1.164 177.266 176.117 -0.025 0.000 1.051 88 I CA -0.609 60.678 61.300 -0.022 0.000 1.375 88 I CB 0.823 38.821 38.000 -0.002 0.000 1.407 88 I HN 0.004 nan 8.210 nan 0.000 0.516 89 L N 6.855 128.068 121.223 -0.016 0.000 2.395 89 L HA 0.439 4.775 4.340 -0.007 0.000 0.269 89 L C -0.428 176.444 176.870 0.003 0.000 1.133 89 L CA -0.613 54.236 54.840 0.015 0.000 0.812 89 L CB 1.134 43.238 42.059 0.075 0.000 1.125 89 L HN 0.300 nan 8.230 nan 0.000 0.452 90 V N 1.085 121.026 119.914 0.046 0.000 2.482 90 V HA 0.406 4.522 4.120 -0.007 0.000 0.295 90 V C 0.104 176.205 176.094 0.012 0.000 1.026 90 V CA -0.573 61.712 62.300 -0.025 0.000 0.856 90 V CB 1.844 33.597 31.823 -0.116 0.000 1.001 90 V HN 0.928 nan 8.190 nan 0.000 0.424 91 T N 1.197 115.745 114.554 -0.009 0.000 2.950 91 T HA 0.880 5.226 4.350 -0.007 0.000 0.288 91 T C -0.476 174.292 174.700 0.112 0.000 1.035 91 T CA -0.559 61.551 62.100 0.017 0.000 1.028 91 T CB 2.102 70.948 68.868 -0.038 0.000 1.109 91 T HN 0.993 nan 8.240 nan 0.000 0.514 92 H N -1.317 117.743 119.070 -0.018 0.000 3.015 92 H HA 0.716 5.268 4.556 -0.007 0.000 0.282 92 H C -1.400 173.987 175.328 0.097 0.000 1.508 92 H CA -1.655 54.384 56.048 -0.015 0.000 1.209 92 H CB 1.318 31.143 29.762 0.104 0.000 1.869 92 H HN 0.540 nan 8.280 nan 0.000 0.591 93 I N 1.844 122.331 120.570 -0.139 0.000 2.464 93 I HA 0.213 4.380 4.170 -0.007 0.000 0.277 93 I C -2.059 173.921 176.117 -0.228 0.000 1.040 93 I CA -2.109 59.143 61.300 -0.081 0.000 1.153 93 I CB 2.010 40.131 38.000 0.200 0.000 1.274 93 I HN 0.492 nan 8.210 nan 0.000 0.469 94 P HA -0.042 nan 4.420 nan 0.000 0.223 94 P C 0.663 177.870 177.300 -0.154 0.000 1.151 94 P CA 0.829 63.739 63.100 -0.317 0.000 0.787 94 P CB 0.638 32.222 31.700 -0.192 0.000 0.788 95 A N -1.283 121.458 122.820 -0.132 0.000 2.958 95 A HA 0.281 4.597 4.320 -0.007 0.000 0.214 95 A C 0.813 178.326 177.584 -0.118 0.000 0.902 95 A CA -0.511 51.432 52.037 -0.156 0.000 1.136 95 A CB -1.171 17.788 19.000 -0.068 0.000 1.250 95 A HN 0.051 nan 8.150 nan 0.000 0.497 96 Y N -1.999 118.321 120.300 0.034 0.000 2.224 96 Y HA 0.254 4.800 4.550 -0.007 0.000 0.289 96 Y C 0.903 176.841 175.900 0.063 0.000 1.146 96 Y CA 1.063 59.195 58.100 0.054 0.000 1.182 96 Y CB -0.115 38.391 38.460 0.077 0.000 0.983 96 Y HN 0.524 nan 8.280 nan 0.000 0.524 97 S N 0.346 115.888 115.700 -0.263 0.000 2.666 97 S HA 0.268 4.734 4.470 -0.007 0.000 0.165 97 S C -2.475 172.042 174.600 -0.139 0.000 0.865 97 S CA -0.978 57.189 58.200 -0.055 0.000 1.038 97 S CB 0.238 63.545 63.200 0.177 0.000 1.507 97 S HN -0.022 nan 8.310 nan 0.000 0.422 98 P HA -0.058 nan 4.420 nan 0.000 0.219 98 P C 1.002 178.311 177.300 0.015 0.000 1.146 98 P CA 1.157 64.207 63.100 -0.083 0.000 0.808 98 P CB 0.188 31.839 31.700 -0.082 0.000 0.779 99 E N 0.092 120.324 120.200 0.052 0.000 2.110 99 E HA -0.152 4.194 4.350 -0.007 0.000 0.193 99 E C 2.232 178.939 176.600 0.179 0.000 0.988 99 E CA 1.660 58.141 56.400 0.135 0.000 0.804 99 E CB -0.952 28.829 29.700 0.136 0.000 0.745 99 E HN 0.365 nan 8.360 nan 0.000 0.458 100 S N 0.097 115.893 115.700 0.159 0.000 2.359 100 S HA -0.203 4.263 4.470 -0.007 0.000 0.223 100 S C 2.171 176.916 174.600 0.240 0.000 1.039 100 S CA 1.550 59.868 58.200 0.197 0.000 1.042 100 S CB -0.822 62.517 63.200 0.232 0.000 0.915 100 S HN 0.117 nan 8.310 nan 0.000 0.439 101 V N 2.636 122.689 119.914 0.231 0.000 2.379 101 V HA 0.012 4.128 4.120 -0.007 0.000 0.245 101 V C 3.147 179.413 176.094 0.287 0.000 1.044 101 V CA 1.369 63.825 62.300 0.260 0.000 1.036 101 V CB -1.565 30.393 31.823 0.225 0.000 0.664 101 V HN 0.673 nan 8.190 nan 0.000 0.453 102 A N -0.094 122.868 122.820 0.236 0.000 1.902 102 A HA -0.254 4.062 4.320 -0.007 0.000 0.217 102 A C 2.187 180.072 177.584 0.502 0.000 1.181 102 A CA 1.976 54.190 52.037 0.294 0.000 0.623 102 A CB -0.473 18.618 19.000 0.152 0.000 0.818 102 A HN 0.612 nan 8.150 nan 0.000 0.443 103 E N -1.454 119.002 120.200 0.427 0.000 2.077 103 E HA -0.218 4.128 4.350 -0.007 0.000 0.193 103 E C 2.064 178.815 176.600 0.251 0.000 0.989 103 E CA 1.065 57.630 56.400 0.276 0.000 0.800 103 E CB -0.342 29.458 29.700 0.167 0.000 0.746 103 E HN 0.782 nan 8.360 nan 0.000 0.452 104 H N 0.450 119.633 119.070 0.188 0.000 2.387 104 H HA -0.078 4.474 4.556 -0.006 0.000 0.299 104 H C 1.858 177.273 175.328 0.146 0.000 1.090 104 H CA 1.695 57.834 56.048 0.151 0.000 1.332 104 H CB 0.279 30.133 29.762 0.154 0.000 1.386 104 H HN 0.093 nan 8.280 nan 0.000 0.516 105 T N 0.345 115.062 114.554 0.271 0.000 2.746 105 T HA -0.144 4.202 4.350 -0.007 0.000 0.267 105 T C 1.811 176.512 174.700 0.002 0.000 1.039 105 T CA 1.301 63.509 62.100 0.179 0.000 1.142 105 T CB -0.479 68.574 68.868 0.309 0.000 0.866 105 T HN 0.194 nan 8.240 nan 0.000 0.444 106 F N 1.648 121.634 119.950 0.061 0.000 2.259 106 F HA 0.285 4.808 4.527 -0.007 0.000 0.298 106 F C 1.800 177.531 175.800 -0.116 0.000 1.088 106 F CA -0.031 57.952 58.000 -0.028 0.000 1.358 106 F CB -0.557 38.445 39.000 0.004 0.000 1.040 106 F HN 0.092 nan 8.300 nan 0.000 0.505 110 L N 1.087 122.152 121.223 -0.263 0.000 2.056 110 L HA -0.128 4.208 4.340 -0.007 0.000 0.207 110 L C 2.367 179.147 176.870 -0.151 0.000 1.078 110 L CA 1.997 56.713 54.840 -0.207 0.000 0.749 110 L CB -0.507 41.461 42.059 -0.150 0.000 0.901 110 L HN 0.282 nan 8.230 nan 0.000 0.433 111 T N 0.348 114.827 114.554 -0.125 0.000 2.665 111 T HA -0.233 4.113 4.350 -0.007 0.000 0.268 111 T C 1.881 176.540 174.700 -0.068 0.000 1.035 111 T CA 1.572 63.621 62.100 -0.085 0.000 1.151 111 T CB -0.264 68.558 68.868 -0.077 0.000 0.862 111 T HN 0.197 nan 8.240 nan 0.000 0.438 112 L N 0.215 121.387 121.223 -0.085 0.000 2.072 112 L HA -0.013 4.323 4.340 -0.007 0.000 0.205 112 L C 2.653 179.509 176.870 -0.023 0.000 1.079 112 L CA 0.739 55.576 54.840 -0.005 0.000 0.752 112 L CB -0.507 41.587 42.059 0.058 0.000 0.906 112 L HN 0.120 nan 8.230 nan 0.000 0.436 113 V N -0.372 119.394 119.914 -0.247 0.000 2.548 113 V HA -0.161 3.955 4.120 -0.007 0.000 0.249 113 V C 2.063 178.105 176.094 -0.088 0.000 1.055 113 V CA 1.340 63.474 62.300 -0.277 0.000 1.065 113 V CB -0.374 31.184 31.823 -0.441 0.000 0.681 113 V HN 0.346 nan 8.190 nan 0.000 0.462 114 K N 0.011 120.363 120.400 -0.080 0.000 2.404 114 K HA 0.205 4.521 4.320 -0.007 0.000 0.194 114 K C 0.613 177.202 176.600 -0.018 0.000 1.023 114 K CA -0.122 56.141 56.287 -0.041 0.000 1.094 114 K CB -0.092 32.379 32.500 -0.047 0.000 0.841 114 K HN 0.446 nan 8.250 nan 0.000 0.523 115 R N 0.531 121.030 120.500 -0.002 0.000 3.525 115 R HA -0.174 4.162 4.340 -0.007 0.000 0.276 115 R C 0.853 177.148 176.300 -0.009 0.000 1.116 115 R CA 0.253 56.361 56.100 0.013 0.000 0.745 115 R CB -2.584 27.729 30.300 0.022 0.000 1.185 115 R HN 0.164 nan 8.270 nan 0.000 0.454 116 L N 0.106 121.317 121.223 -0.020 0.000 2.141 116 L HA -0.159 4.177 4.340 -0.007 0.000 0.209 116 L C 2.661 179.513 176.870 -0.030 0.000 1.094 116 L CA 1.709 56.530 54.840 -0.030 0.000 0.763 116 L CB -0.374 41.665 42.059 -0.033 0.000 0.908 116 L HN 0.299 nan 8.230 nan 0.000 0.437 117 K N 0.613 121.001 120.400 -0.019 0.000 2.057 117 K HA -0.226 4.090 4.320 -0.007 0.000 0.206 117 K C 2.345 178.933 176.600 -0.020 0.000 1.050 117 K CA 1.318 57.594 56.287 -0.018 0.000 0.935 117 K CB 0.019 32.513 32.500 -0.010 0.000 0.715 117 K HN 0.104 nan 8.250 nan 0.000 0.439 118 R N 0.771 121.263 120.500 -0.014 0.000 2.073 118 R HA -0.097 4.239 4.340 -0.007 0.000 0.234 118 R C 2.227 178.505 176.300 -0.037 0.000 1.134 118 R CA 1.650 57.740 56.100 -0.017 0.000 0.952 118 R CB -0.324 29.973 30.300 -0.005 0.000 0.850 118 R HN 0.199 nan 8.270 nan 0.000 0.433 119 I N 1.100 121.642 120.570 -0.047 0.000 2.151 119 I HA -0.309 3.857 4.170 -0.007 0.000 0.243 119 I C 2.659 178.712 176.117 -0.106 0.000 1.080 119 I CA 1.845 63.097 61.300 -0.081 0.000 1.339 119 I CB -0.515 37.436 38.000 -0.081 0.000 1.039 119 I HN 0.450 nan 8.210 nan 0.000 0.409 120 E N 1.110 121.262 120.200 -0.080 0.000 2.118 120 E HA -0.281 4.065 4.350 -0.007 0.000 0.195 120 E C 1.571 178.131 176.600 -0.067 0.000 0.992 120 E CA 1.734 58.088 56.400 -0.078 0.000 0.804 120 E CB -0.002 29.669 29.700 -0.049 0.000 0.741 120 E HN 0.439 nan 8.360 nan 0.000 0.458 121 D N 0.250 120.620 120.400 -0.049 0.000 2.117 121 D HA -0.131 4.505 4.640 -0.007 0.000 0.197 121 D C 2.116 178.393 176.300 -0.039 0.000 0.987 121 D CA 0.998 54.978 54.000 -0.034 0.000 0.829 121 D CB -0.175 40.611 40.800 -0.023 0.000 0.961 121 D HN 0.197 nan 8.370 nan 0.000 0.460 122 R N 0.192 120.655 120.500 -0.061 0.000 2.066 122 R HA -0.032 4.304 4.340 -0.007 0.000 0.232 122 R C 2.448 178.687 176.300 -0.101 0.000 1.131 122 R CA 0.586 56.647 56.100 -0.066 0.000 0.955 122 R CB -0.530 29.724 30.300 -0.077 0.000 0.851 122 R HN 0.035 nan 8.270 nan 0.000 0.432 123 V N 1.612 121.398 119.914 -0.215 0.000 2.287 123 V HA -0.301 3.815 4.120 -0.007 0.000 0.248 123 V C 2.072 178.138 176.094 -0.046 0.000 1.053 123 V CA 1.812 63.904 62.300 -0.347 0.000 1.027 123 V CB -0.411 31.117 31.823 -0.491 0.000 0.646 123 V HN 0.292 nan 8.190 nan 0.000 0.447 124 K N -0.105 120.279 120.400 -0.026 0.000 2.160 124 K HA -0.196 4.120 4.320 -0.007 0.000 0.206 124 K C 1.742 178.371 176.600 0.049 0.000 1.047 124 K CA 1.427 57.728 56.287 0.023 0.000 0.930 124 K CB -0.161 32.343 32.500 0.005 0.000 0.720 124 K HN 0.418 nan 8.250 nan 0.000 0.450 125 K N 0.432 120.858 120.400 0.044 0.000 2.469 125 K HA 0.067 4.383 4.320 -0.007 0.000 0.201 125 K C -0.318 176.339 176.600 0.095 0.000 1.028 125 K CA -0.073 56.246 56.287 0.054 0.000 1.170 125 K CB 0.320 32.840 32.500 0.033 0.000 0.874 125 K HN -0.027 nan 8.250 nan 0.000 0.507 126 L N 0.711 122.034 121.223 0.166 0.000 3.843 126 L HA -0.248 4.088 4.340 -0.007 0.000 0.411 126 L C -0.492 176.563 176.870 0.309 0.000 1.205 126 L CA 0.592 55.597 54.840 0.274 0.000 0.945 126 L CB -1.794 40.345 42.059 0.133 0.000 1.929 126 L HN 0.324 nan 8.230 nan 0.000 0.934 127 N N -0.181 118.654 118.700 0.226 0.000 2.558 127 N HA 0.266 5.002 4.740 -0.007 0.000 0.233 127 N C 0.363 175.971 175.510 0.165 0.000 1.038 127 N CA -0.217 52.934 53.050 0.168 0.000 0.934 127 N CB 0.023 38.547 38.487 0.062 0.000 1.175 127 N HN 0.227 nan 8.380 nan 0.000 0.512 128 F N 0.678 120.629 119.950 0.003 0.000 2.639 128 F HA 0.158 4.685 4.527 0.000 0.000 0.300 128 F C 1.430 177.233 175.800 0.004 0.000 1.109 128 F CA -0.638 57.364 58.000 0.003 0.000 1.335 128 F CB 0.214 39.216 39.000 0.003 0.000 1.014 128 F HN 0.324 nan 8.300 nan 0.000 0.537 129 S N -0.153 115.628 115.700 0.135 0.000 2.624 129 S HA 0.403 4.870 4.470 -0.007 0.000 0.263 129 S C -0.344 174.280 174.600 0.041 0.000 1.287 129 S CA -0.673 57.575 58.200 0.079 0.000 0.990 129 S CB 1.071 64.306 63.200 0.058 0.000 0.950 129 S HN 0.316 nan 8.310 nan 0.000 0.561 130 Q N 0.905 120.725 119.800 0.032 0.000 2.333 130 Q HA 0.621 4.957 4.340 -0.007 0.000 0.267 130 Q C -1.433 174.575 176.000 0.014 0.000 1.012 130 Q CA -0.615 55.199 55.803 0.018 0.000 0.824 130 Q CB 1.794 30.545 28.738 0.020 0.000 1.290 130 Q HN 0.897 nan 8.270 nan 0.000 0.449 131 D N -1.114 119.291 120.400 0.008 0.000 2.713 131 D HA 0.071 4.707 4.640 -0.007 0.000 0.306 131 D C 0.193 176.495 176.300 0.003 0.000 1.299 131 D CA -0.482 53.521 54.000 0.006 0.000 0.823 131 D CB 0.079 40.883 40.800 0.006 0.000 1.353 131 D HN 0.309 nan 8.370 nan 0.000 0.447 132 S N -1.050 114.651 115.700 0.002 0.000 2.442 132 S HA -0.170 4.296 4.470 -0.007 0.000 0.236 132 S C 1.193 175.793 174.600 -0.000 0.000 1.007 132 S CA 0.717 58.918 58.200 0.001 0.000 0.965 132 S CB -0.472 62.727 63.200 -0.001 0.000 0.773 132 S HN 0.459 nan 8.310 nan 0.000 0.504 133 E N 1.748 121.947 120.200 -0.002 0.000 2.265 133 E HA -0.034 4.312 4.350 -0.007 0.000 0.196 133 E C 1.697 178.297 176.600 -0.001 0.000 0.996 133 E CA 1.110 57.508 56.400 -0.003 0.000 0.832 133 E CB -0.345 29.352 29.700 -0.005 0.000 0.756 133 E HN 0.973 nan 8.360 nan 0.000 0.491 134 I N -2.177 118.392 120.570 -0.001 0.000 4.009 134 I HA 0.218 4.384 4.170 -0.007 0.000 0.331 134 I C 0.285 176.404 176.117 0.004 0.000 1.462 134 I CA -0.760 60.539 61.300 -0.002 0.000 1.117 134 I CB 0.227 38.219 38.000 -0.013 0.000 1.091 134 I HN -0.198 nan 8.210 nan 0.000 0.410 135 L N 3.103 124.330 121.223 0.007 0.000 2.562 135 L HA 0.474 4.810 4.340 -0.007 0.000 0.271 135 L C 0.755 177.637 176.870 0.019 0.000 1.167 135 L CA 0.292 55.139 54.840 0.011 0.000 0.917 135 L CB 0.283 42.348 42.059 0.011 0.000 1.187 135 L HN 0.369 nan 8.230 nan 0.000 0.482 136 A N 6.479 129.309 122.820 0.017 0.000 2.272 136 A HA 0.683 4.999 4.320 -0.007 0.000 0.275 136 A C 0.287 177.887 177.584 0.026 0.000 1.096 136 A CA -0.417 51.632 52.037 0.020 0.000 0.822 136 A CB 0.456 19.459 19.000 0.004 0.000 1.088 136 A HN 0.822 nan 8.150 nan 0.000 0.495 137 R N -0.261 120.256 120.500 0.028 0.000 2.782 137 R HA 0.517 4.853 4.340 -0.007 0.000 0.258 137 R C -0.904 175.396 176.300 -0.000 0.000 1.055 137 R CA -0.631 55.485 56.100 0.026 0.000 1.065 137 R CB 1.240 31.575 30.300 0.057 0.000 1.172 137 R HN 0.794 nan 8.270 nan 0.000 0.510 138 E N 1.135 121.341 120.200 0.009 0.000 2.166 138 E HA 0.144 4.490 4.350 -0.007 0.000 0.275 138 E C 0.712 177.316 176.600 0.006 0.000 0.941 138 E CA -0.326 56.080 56.400 0.010 0.000 0.784 138 E CB 1.745 31.464 29.700 0.032 0.000 1.115 138 E HN 0.401 nan 8.360 nan 0.000 0.399 139 L N 2.500 123.718 121.223 -0.009 0.000 2.081 139 L HA -0.274 4.062 4.340 -0.007 0.000 0.212 139 L C 1.945 178.858 176.870 0.072 0.000 1.080 139 L CA 1.827 56.666 54.840 -0.001 0.000 0.754 139 L CB -0.663 41.370 42.059 -0.044 0.000 0.893 139 L HN 0.608 nan 8.230 nan 0.000 0.433 140 N N -0.544 118.217 118.700 0.102 0.000 2.573 140 N HA -0.167 4.569 4.740 -0.007 0.000 0.187 140 N C 1.527 177.078 175.510 0.069 0.000 1.107 140 N CA 0.662 53.774 53.050 0.103 0.000 0.918 140 N CB -0.063 38.484 38.487 0.100 0.000 0.966 140 N HN 0.133 nan 8.380 nan 0.000 0.448 141 R N -0.054 120.479 120.500 0.054 0.000 2.393 141 R HA 0.342 4.678 4.340 -0.007 0.000 0.244 141 R C -0.239 176.088 176.300 0.045 0.000 0.920 141 R CA -0.069 56.058 56.100 0.045 0.000 1.076 141 R CB 0.107 30.429 30.300 0.038 0.000 1.119 141 R HN 0.333 nan 8.270 nan 0.000 0.524 142 L N 0.020 121.272 121.223 0.049 0.000 2.323 142 L HA 0.466 4.802 4.340 -0.007 0.000 0.265 142 L C -0.105 176.797 176.870 0.054 0.000 1.012 142 L CA -0.767 54.102 54.840 0.048 0.000 0.820 142 L CB 2.247 44.325 42.059 0.032 0.000 1.334 142 L HN -0.206 nan 8.230 nan 0.000 0.427 143 T N 2.497 117.083 114.554 0.053 0.000 2.758 143 T HA 0.428 4.774 4.350 -0.007 0.000 0.285 143 T C -0.532 174.200 174.700 0.054 0.000 0.981 143 T CA -0.330 61.802 62.100 0.053 0.000 0.965 143 T CB 1.352 70.247 68.868 0.045 0.000 0.927 143 T HN 0.188 nan 8.240 nan 0.000 0.448 144 L N 3.666 124.925 121.223 0.060 0.000 2.292 144 L HA 0.728 5.064 4.340 -0.007 0.000 0.284 144 L C 0.332 177.235 176.870 0.055 0.000 1.065 144 L CA 0.035 54.910 54.840 0.060 0.000 0.806 144 L CB 0.713 42.831 42.059 0.098 0.000 1.175 144 L HN 0.715 nan 8.230 nan 0.000 0.431 145 G N 5.024 113.856 108.800 0.054 0.000 2.533 145 G HA2 0.551 4.507 3.960 -0.007 0.000 0.310 145 G HA3 0.551 4.507 3.960 -0.007 0.000 0.310 145 G C -1.362 173.583 174.900 0.075 0.000 1.266 145 G CA -0.402 44.731 45.100 0.054 0.000 0.967 145 G HN 0.488 nan 8.290 nan 0.000 0.493 146 V N 4.412 124.376 119.914 0.084 0.000 2.364 146 V HA 0.312 4.428 4.120 -0.007 0.000 0.272 146 V C 0.175 176.365 176.094 0.159 0.000 1.036 146 V CA -0.491 61.891 62.300 0.136 0.000 0.880 146 V CB 1.083 32.969 31.823 0.106 0.000 0.991 146 V HN 0.624 nan 8.190 nan 0.000 0.460 147 I N 5.008 125.687 120.570 0.182 0.000 2.287 147 I HA 0.635 4.801 4.170 -0.007 0.000 0.290 147 I C 0.798 177.050 176.117 0.225 0.000 1.069 147 I CA 0.068 61.501 61.300 0.222 0.000 1.237 147 I CB 0.912 39.004 38.000 0.154 0.000 1.418 147 I HN 0.875 nan 8.210 nan 0.000 0.481 148 G N 3.501 112.437 108.800 0.228 0.000 3.439 148 G HA2 -0.127 3.829 3.960 -0.007 0.000 0.686 148 G HA3 -0.127 3.829 3.960 -0.007 0.000 0.686 148 G C -0.109 174.888 174.900 0.162 0.000 1.075 148 G CA -0.369 44.841 45.100 0.183 0.000 0.926 148 G HN 0.711 nan 8.290 nan 0.000 0.485 149 T N 0.806 115.438 114.554 0.130 0.000 3.327 149 T HA 0.673 5.019 4.350 -0.007 0.000 0.244 149 T C 1.263 176.006 174.700 0.072 0.000 1.074 149 T CA 0.693 62.850 62.100 0.094 0.000 1.156 149 T CB 0.959 69.905 68.868 0.131 0.000 1.087 149 T HN 1.572 nan 8.240 nan 0.000 0.575 150 G N 1.424 110.257 108.800 0.056 0.000 2.666 150 G HA2 0.306 4.262 3.960 -0.007 0.000 0.207 150 G HA3 0.306 4.262 3.960 -0.007 0.000 0.207 150 G C 1.031 175.932 174.900 0.002 0.000 1.481 150 G CA -0.923 44.199 45.100 0.038 0.000 1.071 150 G HN 0.397 nan 8.290 nan 0.000 0.572 151 R N -1.003 119.496 120.500 -0.002 0.000 2.083 151 R HA -0.077 4.259 4.340 -0.007 0.000 0.237 151 R C 2.522 178.782 176.300 -0.067 0.000 1.137 151 R CA 1.500 57.580 56.100 -0.032 0.000 0.951 151 R CB -0.441 29.839 30.300 -0.033 0.000 0.851 151 R HN 0.449 nan 8.270 nan 0.000 0.434 152 I N -0.517 120.014 120.570 -0.064 0.000 2.235 152 I HA -0.092 4.074 4.170 -0.007 0.000 0.241 152 I C 2.601 178.555 176.117 -0.271 0.000 1.085 152 I CA 1.304 62.530 61.300 -0.122 0.000 1.378 152 I CB -0.621 37.355 38.000 -0.040 0.000 1.076 152 I HN 0.270 nan 8.210 nan 0.000 0.415 153 G N 0.655 109.310 108.800 -0.241 0.000 2.422 153 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.218 153 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.218 153 G C 1.824 176.621 174.900 -0.171 0.000 1.146 153 G CA 1.089 46.014 45.100 -0.291 0.000 0.769 153 G HN 0.495 nan 8.290 nan 0.000 0.547 154 S N 0.790 116.422 115.700 -0.112 0.000 2.368 154 S HA -0.087 4.379 4.470 -0.007 0.000 0.225 154 S C 2.262 176.757 174.600 -0.175 0.000 1.030 154 S CA 1.139 59.282 58.200 -0.096 0.000 0.999 154 S CB -0.348 62.822 63.200 -0.050 0.000 0.844 154 S HN 0.444 nan 8.310 nan 0.000 0.459 155 R N 0.622 120.972 120.500 -0.250 0.000 2.096 155 R HA 0.047 4.383 4.340 -0.007 0.000 0.235 155 R C 2.347 178.257 176.300 -0.649 0.000 1.127 155 R CA 1.312 57.136 56.100 -0.460 0.000 0.968 155 R CB -0.803 29.240 30.300 -0.429 0.000 0.861 155 R HN 0.337 nan 8.270 nan 0.000 0.440 156 V N 1.612 121.314 119.914 -0.353 0.000 2.343 156 V HA -0.192 3.924 4.120 -0.007 0.000 0.247 156 V C 1.556 177.682 176.094 0.053 0.000 1.051 156 V CA 1.465 63.733 62.300 -0.054 0.000 1.036 156 V CB -0.723 31.074 31.823 -0.043 0.000 0.654 156 V HN 0.392 nan 8.190 nan 0.000 0.451 160 G N 1.494 110.388 108.800 0.156 0.000 2.446 160 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.217 160 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.217 160 G C 1.602 176.640 174.900 0.230 0.000 1.168 160 G CA 1.581 46.899 45.100 0.364 0.000 0.771 160 G HN 0.283 nan 8.290 nan 0.000 0.551 161 L N 0.684 121.981 121.223 0.123 0.000 2.042 161 L HA -0.101 4.235 4.340 -0.007 0.000 0.210 161 L C 3.393 180.290 176.870 0.044 0.000 1.076 161 L CA 1.062 55.945 54.840 0.071 0.000 0.749 161 L CB -0.389 41.688 42.059 0.030 0.000 0.893 161 L HN 0.325 nan 8.230 nan 0.000 0.432 162 A N -0.672 122.151 122.820 0.004 0.000 2.015 162 A HA -0.157 4.159 4.320 -0.007 0.000 0.219 162 A C 1.793 179.248 177.584 -0.215 0.000 1.163 162 A CA 1.185 53.152 52.037 -0.116 0.000 0.646 162 A CB -0.649 18.242 19.000 -0.182 0.000 0.806 162 A HN 0.363 nan 8.150 nan 0.000 0.448 163 F N -0.071 119.865 119.950 -0.022 0.000 2.804 163 F HA 0.359 4.882 4.527 -0.007 0.000 0.303 163 F C 1.639 177.455 175.800 0.025 0.000 1.154 163 F CA 0.576 58.579 58.000 0.005 0.000 1.401 163 F CB -0.406 38.622 39.000 0.046 0.000 1.106 163 F HN 0.440 nan 8.300 nan 0.000 0.568 167 V N 5.579 125.516 119.914 0.039 0.000 2.378 167 V HA 0.456 4.572 4.120 -0.007 0.000 0.288 167 V C -0.274 175.814 176.094 -0.011 0.000 1.016 167 V CA -0.770 61.547 62.300 0.027 0.000 0.840 167 V CB 1.238 33.078 31.823 0.028 0.000 0.994 167 V HN 0.599 nan 8.190 nan 0.000 0.431 168 L N 4.045 125.265 121.223 -0.006 0.000 2.322 168 L HA 0.680 5.016 4.340 -0.007 0.000 0.279 168 L C -0.543 176.293 176.870 -0.057 0.000 1.036 168 L CA -0.288 54.538 54.840 -0.024 0.000 0.807 168 L CB 1.793 43.864 42.059 0.019 0.000 1.226 168 L HN 0.576 nan 8.230 nan 0.000 0.433 169 c N 1.633 120.149 118.600 -0.140 0.000 2.626 169 c HA 0.537 5.103 4.570 -0.007 0.000 0.310 169 c C -0.852 173.248 174.090 0.017 0.000 1.191 169 c CA -0.806 55.377 56.329 -0.242 0.000 1.517 169 c CB 1.664 43.640 42.510 -0.891 0.000 2.102 169 c HN 0.655 nan 8.230 nan 0.000 0.479 170 Y N 2.822 123.144 120.300 0.038 0.000 2.346 170 Y HA 0.658 5.204 4.550 -0.007 0.000 0.332 170 Y C -0.624 175.401 175.900 0.209 0.000 0.985 170 Y CA -0.033 58.165 58.100 0.163 0.000 1.112 170 Y CB 0.832 39.352 38.460 0.100 0.000 1.170 170 Y HN 0.779 nan 8.280 nan 0.000 0.447 171 D N 3.303 123.513 120.400 -0.316 0.000 2.663 171 D HA 0.134 4.770 4.640 -0.007 0.000 0.233 171 D C 0.299 176.375 176.300 -0.373 0.000 1.240 171 D CA -0.199 53.651 54.000 -0.249 0.000 0.774 171 D CB 2.260 43.108 40.800 0.080 0.000 1.443 171 D HN 0.499 nan 8.370 nan 0.000 0.441 172 V N -0.185 119.571 119.914 -0.264 0.000 2.667 172 V HA 0.136 4.252 4.120 -0.007 0.000 0.252 172 V C 0.715 176.710 176.094 -0.165 0.000 1.065 172 V CA 0.763 62.944 62.300 -0.197 0.000 1.083 172 V CB -0.325 31.432 31.823 -0.111 0.000 0.692 172 V HN 0.280 nan 8.190 nan 0.000 0.468 173 V N 2.539 122.366 119.914 -0.145 0.000 2.394 173 V HA 0.417 4.533 4.120 -0.007 0.000 0.282 173 V C -0.001 175.918 176.094 -0.291 0.000 1.031 173 V CA -0.821 61.383 62.300 -0.159 0.000 0.881 173 V CB 1.354 33.129 31.823 -0.081 0.000 0.982 173 V HN 0.366 nan 8.190 nan 0.000 0.451 174 K N 5.526 125.658 120.400 -0.447 0.000 2.264 174 K HA 0.473 4.789 4.320 -0.007 0.000 0.277 174 K C -0.263 176.050 176.600 -0.478 0.000 1.067 174 K CA -0.417 55.303 56.287 -0.944 0.000 0.900 174 K CB 1.478 33.483 32.500 -0.825 0.000 1.124 174 K HN 0.554 nan 8.250 nan 0.000 0.469 175 R N 1.985 122.347 120.500 -0.231 0.000 2.265 175 R HA 0.071 4.407 4.340 -0.007 0.000 0.314 175 R C 1.019 177.360 176.300 0.069 0.000 1.053 175 R CA -0.442 55.666 56.100 0.013 0.000 0.931 175 R CB 0.855 31.224 30.300 0.116 0.000 1.024 175 R HN 0.471 nan 8.270 nan 0.000 0.457 176 E N 2.185 122.397 120.200 0.021 0.000 2.152 176 E HA -0.173 4.173 4.350 -0.007 0.000 0.192 176 E C 1.166 177.797 176.600 0.052 0.000 0.983 176 E CA 1.280 57.700 56.400 0.033 0.000 0.818 176 E CB 0.070 29.776 29.700 0.009 0.000 0.758 176 E HN 0.662 nan 8.360 nan 0.000 0.467 177 D N 0.753 121.180 120.400 0.046 0.000 2.144 177 D HA -0.177 4.459 4.640 -0.007 0.000 0.199 177 D C 2.094 178.423 176.300 0.048 0.000 0.984 177 D CA 0.813 54.835 54.000 0.038 0.000 0.834 177 D CB -0.721 40.094 40.800 0.024 0.000 0.955 177 D HN 0.205 nan 8.370 nan 0.000 0.465 178 L N -0.208 121.064 121.223 0.082 0.000 2.072 178 L HA -0.037 4.299 4.340 -0.007 0.000 0.205 178 L C 2.633 179.552 176.870 0.081 0.000 1.079 178 L CA 0.967 55.852 54.840 0.075 0.000 0.752 178 L CB -0.302 41.813 42.059 0.094 0.000 0.906 178 L HN -0.025 nan 8.230 nan 0.000 0.436 179 K N 0.110 120.596 120.400 0.143 0.000 2.063 179 K HA -0.270 4.046 4.320 -0.007 0.000 0.208 179 K C 1.943 178.583 176.600 0.066 0.000 1.048 179 K CA 1.753 58.113 56.287 0.122 0.000 0.928 179 K CB -0.152 32.429 32.500 0.135 0.000 0.713 179 K HN 0.328 nan 8.250 nan 0.000 0.442 180 E N 0.779 121.011 120.200 0.053 0.000 2.274 180 E HA -0.139 4.207 4.350 -0.007 0.000 0.194 180 E C 1.250 177.864 176.600 0.024 0.000 0.996 180 E CA 0.761 57.181 56.400 0.034 0.000 0.840 180 E CB 0.343 30.060 29.700 0.027 0.000 0.772 180 E HN 0.004 nan 8.360 nan 0.000 0.491 181 K N -0.730 119.684 120.400 0.023 0.000 2.400 181 K HA 0.110 4.426 4.320 -0.007 0.000 0.194 181 K C 1.223 177.831 176.600 0.013 0.000 1.033 181 K CA 0.879 57.174 56.287 0.013 0.000 1.021 181 K CB 1.073 33.576 32.500 0.005 0.000 0.808 181 K HN 0.308 nan 8.250 nan 0.000 0.505 182 G N 0.324 109.135 108.800 0.019 0.000 2.367 182 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.181 182 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.181 182 G C 0.165 175.071 174.900 0.010 0.000 1.000 182 G CA -0.151 44.960 45.100 0.018 0.000 0.693 182 G HN 0.255 nan 8.290 nan 0.000 0.480 183 c N 1.981 120.577 118.600 -0.007 0.000 2.653 183 c HA 0.577 5.143 4.570 -0.007 0.000 0.421 183 c C 1.028 175.091 174.090 -0.044 0.000 1.334 183 c CA 0.031 56.326 56.329 -0.055 0.000 1.885 183 c CB 0.124 42.549 42.510 -0.141 0.000 2.645 183 c HN 0.499 nan 8.230 nan 0.000 0.601 184 V N 7.754 127.637 119.914 -0.052 0.000 2.347 184 V HA 0.254 4.370 4.120 -0.007 0.000 0.280 184 V C -0.507 175.570 176.094 -0.027 0.000 1.021 184 V CA -0.391 61.913 62.300 0.006 0.000 0.847 184 V CB 0.501 32.342 31.823 0.030 0.000 0.990 184 V HN 0.813 nan 8.190 nan 0.000 0.444 185 Y N 3.695 124.022 120.300 0.046 0.000 2.442 185 Y HA 0.451 4.997 4.550 -0.006 0.000 0.330 185 Y C 1.145 177.089 175.900 0.072 0.000 1.129 185 Y CA 0.346 58.479 58.100 0.055 0.000 1.365 185 Y CB 1.233 39.708 38.460 0.025 0.000 1.233 185 Y HN 0.796 nan 8.280 nan 0.000 0.529 186 T N -1.421 113.279 114.554 0.244 0.000 2.831 186 T HA 0.579 4.925 4.350 -0.007 0.000 0.287 186 T C -0.157 174.706 174.700 0.272 0.000 1.070 186 T CA -1.000 61.218 62.100 0.195 0.000 1.010 186 T CB 0.949 69.893 68.868 0.126 0.000 1.264 186 T HN 0.571 nan 8.240 nan 0.000 0.532 187 S N 0.359 116.179 115.700 0.201 0.000 2.589 187 S HA 0.215 4.681 4.470 -0.007 0.000 0.265 187 S C 1.287 175.954 174.600 0.112 0.000 1.342 187 S CA -0.694 57.634 58.200 0.214 0.000 1.005 187 S CB 0.293 63.561 63.200 0.114 0.000 0.909 187 S HN 0.776 nan 8.310 nan 0.000 0.555 188 L N 1.048 122.205 121.223 -0.110 0.000 1.989 188 L HA -0.066 4.270 4.340 -0.007 0.000 0.211 188 L C 1.789 178.553 176.870 -0.176 0.000 1.071 188 L CA 2.117 56.689 54.840 -0.447 0.000 0.749 188 L CB -1.337 40.287 42.059 -0.727 0.000 0.890 188 L HN 0.785 nan 8.230 nan 0.000 0.431 189 D N -0.689 119.656 120.400 -0.091 0.000 2.144 189 D HA -0.221 4.415 4.640 -0.007 0.000 0.199 189 D C 2.126 178.414 176.300 -0.020 0.000 0.984 189 D CA 1.358 55.330 54.000 -0.046 0.000 0.834 189 D CB 0.005 40.792 40.800 -0.022 0.000 0.955 189 D HN 0.551 nan 8.370 nan 0.000 0.465 190 E N 0.038 120.239 120.200 0.002 0.000 2.072 190 E HA -0.118 4.228 4.350 -0.007 0.000 0.191 190 E C 2.171 178.781 176.600 0.016 0.000 0.985 190 E CA 0.307 56.718 56.400 0.018 0.000 0.801 190 E CB -0.094 29.630 29.700 0.040 0.000 0.750 190 E HN 0.227 nan 8.360 nan 0.000 0.452 191 L N 0.643 121.875 121.223 0.015 0.000 2.017 191 L HA -0.196 4.140 4.340 -0.007 0.000 0.208 191 L C 2.278 179.150 176.870 0.003 0.000 1.073 191 L CA 1.200 56.051 54.840 0.018 0.000 0.745 191 L CB -0.165 41.910 42.059 0.026 0.000 0.894 191 L HN 0.237 nan 8.230 nan 0.000 0.432 192 L N -0.295 120.915 121.223 -0.021 0.000 2.083 192 L HA -0.252 4.084 4.340 -0.007 0.000 0.209 192 L C 2.607 179.473 176.870 -0.006 0.000 1.083 192 L CA 1.554 56.384 54.840 -0.016 0.000 0.752 192 L CB -0.459 41.579 42.059 -0.035 0.000 0.899 192 L HN 0.243 nan 8.230 nan 0.000 0.433 193 K N -0.373 120.022 120.400 -0.007 0.000 2.155 193 K HA -0.105 4.211 4.320 -0.007 0.000 0.203 193 K C 1.784 178.385 176.600 0.003 0.000 1.052 193 K CA 1.025 57.309 56.287 -0.005 0.000 0.948 193 K CB 0.129 32.626 32.500 -0.005 0.000 0.728 193 K HN 0.323 nan 8.250 nan 0.000 0.448 194 E N -0.182 120.024 120.200 0.011 0.000 2.431 194 E HA 0.090 4.436 4.350 -0.007 0.000 0.200 194 E C -0.342 176.274 176.600 0.026 0.000 0.995 194 E CA -0.119 56.292 56.400 0.018 0.000 0.915 194 E CB 0.886 30.599 29.700 0.022 0.000 0.930 194 E HN 0.011 nan 8.360 nan 0.000 0.496 195 S N 1.572 117.290 115.700 0.030 0.000 2.545 195 S HA 0.065 4.531 4.470 -0.007 0.000 0.275 195 S C 0.425 175.059 174.600 0.056 0.000 1.299 195 S CA -0.440 57.785 58.200 0.043 0.000 1.048 195 S CB 1.003 64.230 63.200 0.045 0.000 0.938 195 S HN 0.141 nan 8.310 nan 0.000 0.496 196 D N 1.042 121.486 120.400 0.072 0.000 2.271 196 D HA 0.049 4.685 4.640 -0.007 0.000 0.206 196 D C 0.036 176.447 176.300 0.185 0.000 0.967 196 D CA 0.904 54.973 54.000 0.115 0.000 0.867 196 D CB 0.357 41.228 40.800 0.118 0.000 0.960 196 D HN 0.228 nan 8.370 nan 0.000 0.509 197 V N 2.033 122.021 119.914 0.122 0.000 2.483 197 V HA 0.358 4.474 4.120 -0.007 0.000 0.297 197 V C -0.227 175.903 176.094 0.059 0.000 1.027 197 V CA -0.644 61.716 62.300 0.100 0.000 0.855 197 V CB 2.385 34.189 31.823 -0.032 0.000 0.995 197 V HN -0.090 nan 8.190 nan 0.000 0.424 198 I N 3.259 123.867 120.570 0.064 0.000 2.433 198 I HA 0.585 4.751 4.170 -0.007 0.000 0.292 198 I C -0.037 176.089 176.117 0.015 0.000 1.001 198 I CA -0.190 61.136 61.300 0.043 0.000 1.119 198 I CB 2.099 40.128 38.000 0.047 0.000 1.289 198 I HN 0.586 nan 8.210 nan 0.000 0.438 199 S N 6.648 122.360 115.700 0.020 0.000 2.532 199 S HA 0.665 5.131 4.470 -0.007 0.000 0.299 199 S C -0.826 173.700 174.600 -0.122 0.000 1.105 199 S CA -0.612 57.571 58.200 -0.028 0.000 1.018 199 S CB 0.917 64.186 63.200 0.116 0.000 1.021 199 S HN 0.420 nan 8.310 nan 0.000 0.483 200 L N 5.569 126.591 121.223 -0.336 0.000 2.275 200 L HA 0.569 4.905 4.340 -0.007 0.000 0.288 200 L C 0.018 176.480 176.870 -0.680 0.000 1.046 200 L CA -0.533 54.120 54.840 -0.311 0.000 0.805 200 L CB 0.814 42.772 42.059 -0.170 0.000 1.193 200 L HN 0.731 nan 8.230 nan 0.000 0.426 201 H N 3.098 122.203 119.070 0.057 0.000 2.924 201 H HA 0.226 4.778 4.556 -0.007 0.000 0.229 201 H C -0.564 174.795 175.328 0.052 0.000 1.345 201 H CA -0.131 55.947 56.048 0.050 0.000 1.044 201 H CB 0.873 30.667 29.762 0.052 0.000 2.221 201 H HN 0.400 nan 8.280 nan 0.000 0.574 202 V N -0.797 119.174 119.914 0.096 0.000 2.630 202 V HA 0.631 4.747 4.120 -0.007 0.000 0.305 202 V C -2.379 173.746 176.094 0.051 0.000 1.046 202 V CA -2.363 59.987 62.300 0.084 0.000 0.934 202 V CB 2.127 34.007 31.823 0.095 0.000 1.003 202 V HN -0.049 nan 8.190 nan 0.000 0.451 203 P HA 0.148 nan 4.420 nan 0.000 0.272 203 P C -1.193 176.124 177.300 0.029 0.000 1.230 203 P CA 0.007 63.090 63.100 -0.028 0.000 0.788 203 P CB 0.193 31.825 31.700 -0.113 0.000 0.949 204 Y N 2.068 122.313 120.300 -0.091 0.000 2.393 204 Y HA 0.385 4.931 4.550 -0.006 0.000 0.338 204 Y C 0.312 176.193 175.900 -0.032 0.000 1.029 204 Y CA 0.269 58.345 58.100 -0.040 0.000 1.239 204 Y CB -0.033 38.406 38.460 -0.035 0.000 1.170 204 Y HN 0.484 nan 8.280 nan 0.000 0.515 205 T N 2.020 116.201 114.554 -0.622 0.000 2.812 205 T HA 0.259 4.605 4.350 -0.007 0.000 0.294 205 T C 0.744 175.087 174.700 -0.594 0.000 1.159 205 T CA -0.896 60.879 62.100 -0.542 0.000 1.008 205 T CB 1.670 70.415 68.868 -0.205 0.000 1.289 205 T HN 0.607 nan 8.240 nan 0.000 0.514 206 K N 0.101 120.288 120.400 -0.354 0.000 2.152 206 K HA -0.179 4.137 4.320 -0.007 0.000 0.206 206 K C 1.464 178.004 176.600 -0.099 0.000 1.048 206 K CA 1.921 58.078 56.287 -0.215 0.000 0.933 206 K CB -0.173 32.242 32.500 -0.141 0.000 0.721 206 K HN 0.598 nan 8.250 nan 0.000 0.447 207 E N -0.357 119.797 120.200 -0.076 0.000 2.208 207 E HA -0.083 4.263 4.350 -0.007 0.000 0.193 207 E C 1.648 178.270 176.600 0.037 0.000 0.988 207 E CA 1.586 57.984 56.400 -0.004 0.000 0.828 207 E CB 0.061 29.766 29.700 0.008 0.000 0.763 207 E HN 0.552 nan 8.360 nan 0.000 0.478 208 T N -2.840 111.722 114.554 0.013 0.000 3.086 208 T HA 0.045 4.391 4.350 -0.007 0.000 0.250 208 T C 0.522 175.324 174.700 0.168 0.000 1.074 208 T CA -0.355 61.796 62.100 0.085 0.000 0.988 208 T CB -0.465 68.451 68.868 0.081 0.000 0.988 208 T HN 0.107 nan 8.240 nan 0.000 0.530 209 H N 2.551 121.667 119.070 0.077 0.000 3.107 209 H HA 0.123 4.675 4.556 -0.006 0.000 0.301 209 H C 0.534 175.989 175.328 0.212 0.000 0.981 209 H CA 0.829 57.008 56.048 0.219 0.000 1.443 209 H CB -0.773 29.044 29.762 0.091 0.000 1.479 209 H HN 0.506 nan 8.280 nan 0.000 0.564 213 N N 3.385 122.088 118.700 0.005 0.000 3.091 213 N HA 0.384 5.120 4.740 -0.007 0.000 0.329 213 N C 0.734 176.249 175.510 0.009 0.000 1.430 213 N CA -0.707 52.341 53.050 -0.003 0.000 0.755 213 N CB 1.020 39.531 38.487 0.040 0.000 1.626 213 N HN 0.408 nan 8.380 nan 0.000 0.614 214 E N -0.151 120.056 120.200 0.011 0.000 2.058 214 E HA -0.284 4.062 4.350 -0.007 0.000 0.194 214 E C 1.311 177.914 176.600 0.005 0.000 0.997 214 E CA 1.692 58.099 56.400 0.012 0.000 0.801 214 E CB -0.057 29.652 29.700 0.015 0.000 0.746 214 E HN 0.691 nan 8.360 nan 0.000 0.450 215 E N -0.198 120.007 120.200 0.009 0.000 2.038 215 E HA -0.265 4.081 4.350 -0.007 0.000 0.195 215 E C 2.234 178.831 176.600 -0.005 0.000 1.000 215 E CA 1.275 57.676 56.400 0.002 0.000 0.803 215 E CB 0.009 29.713 29.700 0.008 0.000 0.750 215 E HN 0.071 nan 8.360 nan 0.000 0.448 216 R N 0.322 120.822 120.500 -0.000 0.000 2.096 216 R HA -0.049 4.287 4.340 -0.007 0.000 0.235 216 R C 2.323 178.622 176.300 -0.002 0.000 1.127 216 R CA 1.062 57.157 56.100 -0.008 0.000 0.968 216 R CB -0.408 29.886 30.300 -0.010 0.000 0.861 216 R HN 0.321 nan 8.270 nan 0.000 0.440 217 I N 0.288 120.866 120.570 0.012 0.000 2.264 217 I HA -0.307 3.859 4.170 -0.007 0.000 0.248 217 I C 2.069 178.160 176.117 -0.044 0.000 1.111 217 I CA 1.729 63.040 61.300 0.018 0.000 1.382 217 I CB -0.348 37.688 38.000 0.060 0.000 1.060 217 I HN 0.239 nan 8.210 nan 0.000 0.418 218 S N 0.489 116.162 115.700 -0.046 0.000 2.453 218 S HA 0.046 4.512 4.470 -0.007 0.000 0.231 218 S C 1.010 175.575 174.600 -0.058 0.000 1.005 218 S CA 0.120 58.281 58.200 -0.066 0.000 0.949 218 S CB -0.624 62.545 63.200 -0.051 0.000 0.774 218 S HN 0.237 nan 8.310 nan 0.000 0.510 222 D N 0.836 121.159 120.400 -0.128 0.000 2.493 222 D HA 0.162 4.798 4.640 -0.007 0.000 0.240 222 D C 1.316 177.524 176.300 -0.153 0.000 1.142 222 D CA 2.178 56.075 54.000 -0.172 0.000 0.872 222 D CB 0.783 41.494 40.800 -0.149 0.000 1.173 222 D HN 0.815 nan 8.370 nan 0.000 0.467 223 G N 1.114 109.796 108.800 -0.198 0.000 2.175 223 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.244 223 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.244 223 G C 0.481 175.247 174.900 -0.224 0.000 0.982 223 G CA 0.115 45.093 45.100 -0.204 0.000 0.641 223 G HN 0.617 nan 8.290 nan 0.000 0.527 224 V N 0.594 120.437 119.914 -0.117 0.000 3.032 224 V HA 0.427 4.543 4.120 -0.007 0.000 0.307 224 V C 0.397 176.472 176.094 -0.031 0.000 1.097 224 V CA -0.020 62.279 62.300 -0.002 0.000 1.191 224 V CB 0.370 32.240 31.823 0.078 0.000 0.964 224 V HN 0.276 nan 8.190 nan 0.000 0.494 225 Y N 5.960 126.313 120.300 0.089 0.000 2.328 225 Y HA 0.590 5.136 4.550 -0.007 0.000 0.337 225 Y C -0.019 175.893 175.900 0.020 0.000 1.008 225 Y CA -0.624 57.507 58.100 0.052 0.000 1.129 225 Y CB 1.584 40.034 38.460 -0.016 0.000 1.185 225 Y HN 0.548 nan 8.280 nan 0.000 0.476 226 L N 5.473 126.747 121.223 0.084 0.000 2.341 226 L HA 0.631 4.967 4.340 -0.007 0.000 0.278 226 L C -1.385 175.447 176.870 -0.064 0.000 1.005 226 L CA -0.741 54.092 54.840 -0.013 0.000 0.818 226 L CB 0.820 42.817 42.059 -0.102 0.000 1.259 226 L HN 0.439 nan 8.230 nan 0.000 0.418 227 I N 4.198 124.736 120.570 -0.054 0.000 2.465 227 I HA 0.428 4.594 4.170 -0.007 0.000 0.291 227 I C -0.662 175.400 176.117 -0.091 0.000 1.014 227 I CA -0.576 60.686 61.300 -0.064 0.000 1.093 227 I CB 1.644 39.609 38.000 -0.058 0.000 1.267 227 I HN 0.615 nan 8.210 nan 0.000 0.431 228 N N 3.575 122.230 118.700 -0.075 0.000 2.531 228 N HA 0.313 5.049 4.740 -0.007 0.000 0.268 228 N C 0.128 175.597 175.510 -0.068 0.000 1.023 228 N CA -0.266 52.728 53.050 -0.094 0.000 0.896 228 N CB 1.201 39.645 38.487 -0.070 0.000 1.233 228 N HN 0.683 nan 8.380 nan 0.000 0.512 229 T N -0.088 114.408 114.554 -0.097 0.000 3.182 229 T HA 0.492 4.838 4.350 -0.007 0.000 0.277 229 T C 0.947 175.604 174.700 -0.073 0.000 1.013 229 T CA 0.161 62.237 62.100 -0.039 0.000 0.900 229 T CB 0.418 69.351 68.868 0.109 0.000 1.098 229 T HN 0.280 nan 8.240 nan 0.000 0.543 230 A N 2.271 125.022 122.820 -0.114 0.000 2.536 230 A HA 0.676 4.992 4.320 -0.007 0.000 0.219 230 A C 0.770 178.293 177.584 -0.101 0.000 1.926 230 A CA -0.055 51.938 52.037 -0.073 0.000 0.710 230 A CB 0.347 19.312 19.000 -0.058 0.000 1.364 230 A HN 0.334 nan 8.150 nan 0.000 0.522 231 R N -1.710 118.740 120.500 -0.083 0.000 2.725 231 R HA 0.398 4.734 4.340 -0.007 0.000 0.277 231 R C 0.991 177.221 176.300 -0.117 0.000 0.987 231 R CA 0.105 56.137 56.100 -0.114 0.000 0.901 231 R CB 1.227 31.493 30.300 -0.058 0.000 1.207 231 R HN 0.518 nan 8.270 nan 0.000 0.463 232 G N 1.524 110.231 108.800 -0.156 0.000 2.442 232 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.219 232 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.219 232 G C 0.854 175.698 174.900 -0.092 0.000 1.141 232 G CA 0.626 45.664 45.100 -0.104 0.000 0.763 232 G HN 0.408 nan 8.290 nan 0.000 0.554 233 K N 0.195 120.480 120.400 -0.191 0.000 2.486 233 K HA 0.133 4.449 4.320 -0.007 0.000 0.194 233 K C 2.204 178.807 176.600 0.004 0.000 1.033 233 K CA 0.036 56.219 56.287 -0.174 0.000 1.004 233 K CB 0.250 32.426 32.500 -0.539 0.000 0.798 233 K HN 0.235 nan 8.250 nan 0.000 0.495 234 V N 1.255 121.198 119.914 0.047 0.000 2.720 234 V HA -0.103 4.013 4.120 -0.007 0.000 0.256 234 V C 0.960 177.079 176.094 0.042 0.000 1.082 234 V CA 1.016 63.379 62.300 0.106 0.000 1.101 234 V CB -0.160 31.715 31.823 0.087 0.000 0.693 234 V HN -0.034 nan 8.190 nan 0.000 0.479 235 V N 0.432 120.336 119.914 -0.016 0.000 2.495 235 V HA 0.350 4.466 4.120 -0.007 0.000 0.298 235 V C -0.384 175.569 176.094 -0.235 0.000 1.031 235 V CA -0.897 61.354 62.300 -0.081 0.000 0.871 235 V CB 1.837 33.622 31.823 -0.064 0.000 0.988 235 V HN 0.224 nan 8.190 nan 0.000 0.432 236 D N 3.173 123.327 120.400 -0.410 0.000 2.359 236 D HA 0.095 4.731 4.640 -0.007 0.000 0.250 236 D C 1.278 177.419 176.300 -0.266 0.000 1.264 236 D CA 0.181 53.771 54.000 -0.684 0.000 0.911 236 D CB 1.386 41.832 40.800 -0.590 0.000 1.056 236 D HN 0.622 nan 8.370 nan 0.000 0.499 237 T N 2.495 116.935 114.554 -0.189 0.000 2.833 237 T HA -0.143 4.204 4.350 -0.007 0.000 0.269 237 T C 1.076 175.772 174.700 -0.006 0.000 1.054 237 T CA 0.889 62.953 62.100 -0.061 0.000 1.135 237 T CB 0.076 68.927 68.868 -0.030 0.000 0.869 237 T HN 0.412 nan 8.240 nan 0.000 0.466 238 D N 1.465 121.846 120.400 -0.033 0.000 2.117 238 D HA -0.000 4.636 4.640 -0.007 0.000 0.197 238 D C 2.363 178.713 176.300 0.083 0.000 0.987 238 D CA 1.245 55.261 54.000 0.027 0.000 0.829 238 D CB -0.413 40.391 40.800 0.007 0.000 0.961 238 D HN 0.441 nan 8.370 nan 0.000 0.460 239 A N 0.574 123.411 122.820 0.028 0.000 1.897 239 A HA -0.071 4.245 4.320 -0.007 0.000 0.215 239 A C 2.179 179.830 177.584 0.111 0.000 1.181 239 A CA 0.657 52.724 52.037 0.052 0.000 0.620 239 A CB -0.689 18.315 19.000 0.006 0.000 0.821 239 A HN 0.197 nan 8.150 nan 0.000 0.443 240 L N -1.505 119.783 121.223 0.108 0.000 2.012 240 L HA -0.191 4.145 4.340 -0.007 0.000 0.210 240 L C 2.347 179.365 176.870 0.247 0.000 1.073 240 L CA 2.391 57.337 54.840 0.178 0.000 0.748 240 L CB -0.711 41.375 42.059 0.046 0.000 0.891 240 L HN 0.556 nan 8.230 nan 0.000 0.431 241 Y N 0.093 120.439 120.300 0.075 0.000 2.145 241 Y HA -0.259 4.287 4.550 -0.007 0.000 0.286 241 Y C 2.678 178.658 175.900 0.133 0.000 1.145 241 Y CA 1.849 59.999 58.100 0.082 0.000 1.148 241 Y CB -0.145 38.320 38.460 0.008 0.000 0.981 241 Y HN 0.090 nan 8.280 nan 0.000 0.507 242 R N -0.038 120.568 120.500 0.177 0.000 2.081 242 R HA -0.164 4.173 4.340 -0.007 0.000 0.235 242 R C 2.506 178.802 176.300 -0.006 0.000 1.131 242 R CA 1.165 57.303 56.100 0.064 0.000 0.960 242 R CB -0.668 29.691 30.300 0.099 0.000 0.856 242 R HN 0.467 nan 8.270 nan 0.000 0.436 243 A N 0.497 123.348 122.820 0.051 0.000 1.902 243 A HA -0.223 4.093 4.320 -0.007 0.000 0.217 243 A C 1.992 179.550 177.584 -0.042 0.000 1.181 243 A CA 1.197 53.218 52.037 -0.027 0.000 0.623 243 A CB -0.787 18.208 19.000 -0.010 0.000 0.818 243 A HN 0.452 nan 8.150 nan 0.000 0.443 244 Y N 0.613 120.986 120.300 0.120 0.000 2.114 244 Y HA -0.291 4.254 4.550 -0.007 0.000 0.282 244 Y C 2.573 178.416 175.900 -0.096 0.000 1.165 244 Y CA 2.439 60.616 58.100 0.128 0.000 1.148 244 Y CB -0.141 38.351 38.460 0.054 0.000 0.972 244 Y HN 0.324 nan 8.280 nan 0.000 0.504 245 Q N 0.350 120.091 119.800 -0.099 0.000 2.170 245 Q HA -0.154 4.182 4.340 -0.007 0.000 0.203 245 Q C 2.007 177.892 176.000 -0.193 0.000 0.976 245 Q CA 1.538 57.242 55.803 -0.167 0.000 0.858 245 Q CB -0.374 28.230 28.738 -0.224 0.000 0.907 245 Q HN 0.572 nan 8.270 nan 0.000 0.433 246 R N -0.309 120.078 120.500 -0.188 0.000 2.313 246 R HA 0.092 4.428 4.340 -0.007 0.000 0.199 246 R C 0.749 176.903 176.300 -0.243 0.000 0.958 246 R CA 0.512 56.503 56.100 -0.182 0.000 1.047 246 R CB 0.086 30.293 30.300 -0.154 0.000 0.955 246 R HN 0.343 nan 8.270 nan 0.000 0.481 247 G N 1.901 110.495 108.800 -0.343 0.000 2.182 247 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.248 247 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.248 247 G C 0.728 175.400 174.900 -0.381 0.000 1.042 247 G CA 0.585 45.460 45.100 -0.375 0.000 0.775 247 G HN 0.253 nan 8.290 nan 0.000 0.501 248 K N -0.671 119.431 120.400 -0.496 0.000 2.148 248 K HA 0.200 4.516 4.320 -0.007 0.000 0.204 248 K C 0.552 176.742 176.600 -0.683 0.000 1.050 248 K CA 0.889 56.766 56.287 -0.683 0.000 0.942 248 K CB -0.132 31.727 32.500 -1.069 0.000 0.724 248 K HN 0.365 nan 8.250 nan 0.000 0.446 249 F N -0.136 119.669 119.950 -0.242 0.000 2.469 249 F HA 0.310 4.833 4.527 -0.007 0.000 0.332 249 F C 1.397 177.020 175.800 -0.294 0.000 1.103 249 F CA -0.740 57.128 58.000 -0.220 0.000 0.979 249 F CB 1.969 40.914 39.000 -0.091 0.000 1.137 249 F HN -0.237 nan 8.300 nan 0.000 0.463 250 S N 1.009 116.545 115.700 -0.274 0.000 2.406 250 S HA 0.260 4.726 4.470 -0.007 0.000 0.228 250 S C 0.710 175.128 174.600 -0.304 0.000 1.020 250 S CA 0.966 58.885 58.200 -0.468 0.000 0.965 250 S CB -0.093 62.458 63.200 -1.083 0.000 0.798 250 S HN 0.921 nan 8.310 nan 0.000 0.488 251 G N -0.193 108.486 108.800 -0.202 0.000 2.547 251 G HA2 0.569 4.525 3.960 -0.007 0.000 0.291 251 G HA3 0.569 4.525 3.960 -0.007 0.000 0.291 251 G C -2.094 172.834 174.900 0.046 0.000 1.471 251 G CA -0.825 44.323 45.100 0.081 0.000 0.798 251 G HN 0.157 nan 8.290 nan 0.000 0.504 252 L N 0.240 121.457 121.223 -0.011 0.000 2.408 252 L HA 0.759 5.095 4.340 -0.007 0.000 0.268 252 L C 0.228 177.055 176.870 -0.073 0.000 0.986 252 L CA -0.920 53.837 54.840 -0.138 0.000 0.820 252 L CB 2.683 44.582 42.059 -0.267 0.000 1.303 252 L HN 0.809 nan 8.230 nan 0.000 0.411 253 G N 3.973 112.734 108.800 -0.066 0.000 2.728 253 G HA2 0.669 4.625 3.960 -0.007 0.000 0.296 253 G HA3 0.669 4.625 3.960 -0.007 0.000 0.296 253 G C -1.113 173.778 174.900 -0.015 0.000 1.401 253 G CA -0.274 44.807 45.100 -0.032 0.000 1.007 253 G HN 0.364 nan 8.290 nan 0.000 0.527 254 L N 2.258 123.489 121.223 0.014 0.000 2.342 254 L HA 0.364 4.700 4.340 -0.007 0.000 0.276 254 L C 0.207 177.186 176.870 0.182 0.000 0.997 254 L CA -0.724 54.162 54.840 0.076 0.000 0.838 254 L CB 2.254 44.350 42.059 0.062 0.000 1.224 254 L HN 0.528 nan 8.230 nan 0.000 0.416 255 D N 1.823 122.312 120.400 0.148 0.000 2.354 255 D HA 0.083 4.719 4.640 -0.007 0.000 0.209 255 D C 0.016 176.298 176.300 -0.030 0.000 1.015 255 D CA 0.424 54.495 54.000 0.119 0.000 0.867 255 D CB 0.787 41.616 40.800 0.049 0.000 0.933 255 D HN 0.249 nan 8.370 nan 0.000 0.520 256 V N -1.415 118.470 119.914 -0.048 0.000 2.971 256 V HA 0.816 4.932 4.120 -0.007 0.000 0.309 256 V C -1.191 174.864 176.094 -0.064 0.000 1.130 256 V CA -1.079 61.024 62.300 -0.329 0.000 0.964 256 V CB 1.593 33.174 31.823 -0.403 0.000 1.029 256 V HN 0.026 nan 8.190 nan 0.000 0.427 257 F N -0.801 119.111 119.950 -0.065 0.000 2.725 257 F HA 0.669 5.193 4.527 -0.006 0.000 0.309 257 F C -0.504 175.271 175.800 -0.041 0.000 1.132 257 F CA -1.119 56.845 58.000 -0.059 0.000 0.957 257 F CB 1.035 40.004 39.000 -0.052 0.000 1.286 257 F HN 0.626 nan 8.300 nan 0.000 0.440 258 E N 1.423 121.702 120.200 0.133 0.000 2.465 258 E HA 0.093 4.439 4.350 -0.007 0.000 0.260 258 E C -0.605 176.069 176.600 0.123 0.000 0.980 258 E CA 1.098 57.537 56.400 0.065 0.000 0.927 258 E CB 0.077 29.811 29.700 0.057 0.000 0.934 258 E HN 0.675 nan 8.360 nan 0.000 0.459 259 D N 1.394 121.827 120.400 0.054 0.000 3.090 259 D HA -0.228 4.408 4.640 -0.007 0.000 0.215 259 D C 1.030 177.383 176.300 0.088 0.000 1.140 259 D CA 1.352 55.392 54.000 0.066 0.000 0.937 259 D CB -1.201 39.643 40.800 0.074 0.000 1.108 259 D HN 0.827 nan 8.370 nan 0.000 0.420 260 E N 1.037 121.243 120.200 0.010 0.000 2.171 260 E HA -0.268 4.079 4.350 -0.007 0.000 0.197 260 E C 1.700 178.257 176.600 -0.072 0.000 0.997 260 E CA 1.596 57.932 56.400 -0.106 0.000 0.810 260 E CB -0.283 28.968 29.700 -0.748 0.000 0.738 260 E HN 0.506 nan 8.360 nan 0.000 0.467 261 E N 2.116 122.260 120.200 -0.093 0.000 2.204 261 E HA -0.192 4.154 4.350 -0.007 0.000 0.195 261 E C 2.134 178.650 176.600 -0.140 0.000 0.990 261 E CA 1.015 57.276 56.400 -0.231 0.000 0.821 261 E CB -0.534 29.096 29.700 -0.117 0.000 0.750 261 E HN 0.519 nan 8.360 nan 0.000 0.477 262 I N 0.956 121.513 120.570 -0.021 0.000 2.163 262 I HA -0.283 3.883 4.170 -0.007 0.000 0.243 262 I C 2.673 178.845 176.117 0.092 0.000 1.085 262 I CA 1.167 62.491 61.300 0.040 0.000 1.347 262 I CB -0.265 37.788 38.000 0.089 0.000 1.044 262 I HN 0.064 nan 8.210 nan 0.000 0.408 263 L N 0.104 121.402 121.223 0.125 0.000 2.044 263 L HA -0.157 4.179 4.340 -0.007 0.000 0.205 263 L C 2.507 179.413 176.870 0.059 0.000 1.075 263 L CA 1.319 56.264 54.840 0.176 0.000 0.747 263 L CB -0.460 41.723 42.059 0.207 0.000 0.903 263 L HN 0.184 nan 8.230 nan 0.000 0.435 264 I N -0.120 120.423 120.570 -0.045 0.000 2.252 264 I HA -0.254 3.912 4.170 -0.007 0.000 0.245 264 I C 1.875 177.877 176.117 -0.191 0.000 1.102 264 I CA 1.381 62.599 61.300 -0.138 0.000 1.385 264 I CB 0.005 37.829 38.000 -0.293 0.000 1.064 264 I HN 0.230 nan 8.210 nan 0.000 0.414 265 L N 0.262 121.342 121.223 -0.238 0.000 2.667 265 L HA 0.145 4.481 4.340 -0.007 0.000 0.232 265 L C 0.262 177.012 176.870 -0.200 0.000 1.138 265 L CA 0.013 54.728 54.840 -0.208 0.000 0.921 265 L CB -0.125 41.800 42.059 -0.223 0.000 1.180 265 L HN 0.159 nan 8.230 nan 0.000 0.487 266 K N 0.779 121.042 120.400 -0.228 0.000 3.148 266 K HA -0.223 4.093 4.320 -0.007 0.000 0.267 266 K C 0.665 176.965 176.600 -0.500 0.000 0.996 266 K CA 0.424 56.409 56.287 -0.504 0.000 0.737 266 K CB -1.090 31.110 32.500 -0.499 0.000 1.308 266 K HN 0.360 nan 8.250 nan 0.000 0.470 267 K N -0.219 120.028 120.400 -0.254 0.000 2.504 267 K HA -0.124 4.192 4.320 -0.007 0.000 0.195 267 K C 1.572 178.128 176.600 -0.073 0.000 1.036 267 K CA 1.237 57.442 56.287 -0.136 0.000 0.984 267 K CB -0.111 32.356 32.500 -0.055 0.000 0.788 267 K HN 0.525 nan 8.250 nan 0.000 0.488 268 Y N -0.249 120.040 120.300 -0.019 0.000 2.497 268 Y HA -0.106 4.440 4.550 -0.007 0.000 0.292 268 Y C 1.984 177.876 175.900 -0.012 0.000 1.137 268 Y CA 0.981 59.073 58.100 -0.014 0.000 1.285 268 Y CB -1.365 37.087 38.460 -0.014 0.000 0.991 268 Y HN -0.057 nan 8.280 nan 0.000 0.556 269 T N -2.156 112.274 114.554 -0.206 0.000 3.113 269 T HA -0.012 4.334 4.350 -0.007 0.000 0.263 269 T C 0.726 175.402 174.700 -0.040 0.000 1.143 269 T CA 0.953 62.995 62.100 -0.097 0.000 1.090 269 T CB -0.323 68.443 68.868 -0.169 0.000 0.922 269 T HN 0.641 nan 8.240 nan 0.000 0.521 270 E N 0.136 120.317 120.200 -0.032 0.000 2.734 270 E HA 0.439 4.785 4.350 -0.007 0.000 0.211 270 E C 1.098 177.704 176.600 0.010 0.000 0.991 270 E CA -0.126 56.266 56.400 -0.013 0.000 1.065 270 E CB 0.596 30.279 29.700 -0.027 0.000 1.047 270 E HN 0.497 nan 8.360 nan 0.000 0.470 271 G N 1.716 110.538 108.800 0.036 0.000 2.176 271 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.232 271 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.232 271 G C 0.157 175.086 174.900 0.048 0.000 0.986 271 G CA -0.295 44.830 45.100 0.041 0.000 0.643 271 G HN 0.008 nan 8.290 nan 0.000 0.522 272 K N 0.593 121.029 120.400 0.061 0.000 2.143 272 K HA 0.846 5.162 4.320 -0.007 0.000 0.272 272 K C 0.135 176.788 176.600 0.089 0.000 1.001 272 K CA 0.363 56.685 56.287 0.059 0.000 0.915 272 K CB 1.912 34.438 32.500 0.043 0.000 1.047 272 K HN 1.304 nan 8.250 nan 0.000 0.458 273 A N 0.979 123.832 122.820 0.054 0.000 2.583 273 A HA 0.511 4.827 4.320 -0.007 0.000 0.298 273 A C -0.640 176.953 177.584 0.014 0.000 1.055 273 A CA -0.687 51.373 52.037 0.038 0.000 0.714 273 A CB 1.147 20.155 19.000 0.012 0.000 1.277 273 A HN 0.729 nan 8.150 nan 0.000 0.406 274 T N -1.653 112.904 114.554 0.005 0.000 2.887 274 T HA 0.602 4.948 4.350 -0.007 0.000 0.292 274 T C 0.525 175.204 174.700 -0.035 0.000 1.087 274 T CA 0.237 62.332 62.100 -0.008 0.000 1.009 274 T CB 1.583 70.455 68.868 0.006 0.000 1.203 274 T HN 0.834 nan 8.240 nan 0.000 0.518 275 D N 0.671 121.041 120.400 -0.049 0.000 2.178 275 D HA -0.142 4.494 4.640 -0.007 0.000 0.201 275 D C 1.362 177.591 176.300 -0.119 0.000 0.980 275 D CA 1.079 55.025 54.000 -0.090 0.000 0.842 275 D CB -0.165 40.580 40.800 -0.092 0.000 0.948 275 D HN 0.685 nan 8.370 nan 0.000 0.472 276 K N 0.204 120.558 120.400 -0.076 0.000 2.217 276 K HA -0.007 4.310 4.320 -0.007 0.000 0.202 276 K C 1.954 178.517 176.600 -0.061 0.000 1.051 276 K CA 0.783 57.027 56.287 -0.072 0.000 0.952 276 K CB -0.138 32.354 32.500 -0.013 0.000 0.736 276 K HN 0.248 nan 8.250 nan 0.000 0.453 277 N N 0.768 119.447 118.700 -0.035 0.000 2.120 277 N HA -0.124 4.612 4.740 -0.007 0.000 0.188 277 N C 1.646 177.097 175.510 -0.098 0.000 1.024 277 N CA 0.841 53.873 53.050 -0.032 0.000 0.852 277 N CB -0.044 38.438 38.487 -0.007 0.000 1.003 277 N HN 0.048 nan 8.380 nan 0.000 0.424 278 L N 1.034 122.187 121.223 -0.117 0.000 2.109 278 L HA -0.080 4.256 4.340 -0.007 0.000 0.207 278 L C 2.140 178.913 176.870 -0.162 0.000 1.086 278 L CA 1.038 55.798 54.840 -0.134 0.000 0.760 278 L CB -0.243 41.739 42.059 -0.128 0.000 0.910 278 L HN 0.111 nan 8.230 nan 0.000 0.437 279 K N 0.028 120.292 120.400 -0.228 0.000 2.057 279 K HA -0.147 4.169 4.320 -0.007 0.000 0.207 279 K C 2.065 178.584 176.600 -0.135 0.000 1.049 279 K CA 1.120 57.241 56.287 -0.278 0.000 0.931 279 K CB -0.033 32.188 32.500 -0.465 0.000 0.714 279 K HN 0.151 nan 8.250 nan 0.000 0.440 280 I N 1.234 121.691 120.570 -0.189 0.000 2.315 280 I HA -0.217 3.949 4.170 -0.007 0.000 0.248 280 I C 2.185 178.144 176.117 -0.263 0.000 1.117 280 I CA 1.334 62.458 61.300 -0.293 0.000 1.404 280 I CB -0.683 37.012 38.000 -0.507 0.000 1.071 280 I HN 0.206 nan 8.210 nan 0.000 0.419 281 L N 0.234 121.339 121.223 -0.196 0.000 2.083 281 L HA -0.214 4.122 4.340 -0.007 0.000 0.209 281 L C 2.560 179.359 176.870 -0.118 0.000 1.083 281 L CA 1.289 56.038 54.840 -0.151 0.000 0.752 281 L CB -0.479 41.507 42.059 -0.121 0.000 0.899 281 L HN 0.305 nan 8.230 nan 0.000 0.433 282 E N 0.584 120.731 120.200 -0.088 0.000 2.077 282 E HA -0.226 4.120 4.350 -0.007 0.000 0.193 282 E C 2.349 178.891 176.600 -0.097 0.000 0.989 282 E CA 1.080 57.452 56.400 -0.048 0.000 0.800 282 E CB 0.008 29.734 29.700 0.043 0.000 0.746 282 E HN 0.471 nan 8.360 nan 0.000 0.452 283 L N 0.326 121.459 121.223 -0.149 0.000 2.093 283 L HA -0.122 4.214 4.340 -0.007 0.000 0.208 283 L C 2.668 179.391 176.870 -0.246 0.000 1.085 283 L CA 0.838 55.502 54.840 -0.293 0.000 0.755 283 L CB -0.462 41.394 42.059 -0.338 0.000 0.904 283 L HN 0.191 nan 8.230 nan 0.000 0.435 284 A N -0.673 122.028 122.820 -0.199 0.000 2.024 284 A HA -0.231 4.085 4.320 -0.007 0.000 0.220 284 A C 2.160 179.679 177.584 -0.109 0.000 1.164 284 A CA 1.856 53.799 52.037 -0.157 0.000 0.643 284 A CB -1.002 17.910 19.000 -0.148 0.000 0.806 284 A HN 0.606 nan 8.150 nan 0.000 0.451 285 C N 0.230 119.472 119.300 -0.097 0.000 2.626 285 C HA 0.184 4.640 4.460 -0.007 0.000 0.266 285 C C 0.758 175.717 174.990 -0.052 0.000 1.317 285 C CA -0.815 58.165 59.018 -0.062 0.000 1.716 285 C CB -1.083 26.629 27.740 -0.047 0.000 1.819 285 C HN 0.297 nan 8.230 nan 0.000 0.578 286 K N 2.255 122.609 120.400 -0.077 0.000 2.202 286 K HA 0.128 4.444 4.320 -0.007 0.000 0.264 286 K C 0.626 177.221 176.600 -0.009 0.000 1.010 286 K CA 0.127 56.395 56.287 -0.032 0.000 0.940 286 K CB 0.581 33.049 32.500 -0.054 0.000 0.983 286 K HN 0.321 nan 8.250 nan 0.000 0.475 287 D N -0.070 120.344 120.400 0.024 0.000 2.349 287 D HA -0.115 4.521 4.640 -0.007 0.000 0.224 287 D C 0.404 176.725 176.300 0.034 0.000 1.029 287 D CA 0.409 54.420 54.000 0.019 0.000 0.879 287 D CB -0.095 40.714 40.800 0.015 0.000 0.906 287 D HN 0.486 nan 8.370 nan 0.000 0.528 288 N N 0.275 119.013 118.700 0.064 0.000 2.351 288 N HA 0.102 4.838 4.740 -0.007 0.000 0.254 288 N C -0.981 174.573 175.510 0.074 0.000 1.241 288 N CA -0.446 52.655 53.050 0.085 0.000 0.883 288 N CB 0.552 39.106 38.487 0.111 0.000 1.202 288 N HN -0.012 nan 8.380 nan 0.000 0.512 289 V N 1.290 121.207 119.914 0.005 0.000 2.638 289 V HA 0.484 4.600 4.120 -0.007 0.000 0.306 289 V C -0.618 175.443 176.094 -0.054 0.000 1.052 289 V CA -1.004 61.261 62.300 -0.059 0.000 0.885 289 V CB 2.460 34.177 31.823 -0.178 0.000 0.999 289 V HN 0.277 nan 8.190 nan 0.000 0.424 290 I N 5.506 126.048 120.570 -0.047 0.000 2.389 290 I HA 0.568 4.734 4.170 -0.007 0.000 0.288 290 I C -1.285 174.816 176.117 -0.026 0.000 0.999 290 I CA -0.454 60.828 61.300 -0.030 0.000 1.129 290 I CB 0.906 38.897 38.000 -0.015 0.000 1.288 290 I HN 0.418 nan 8.210 nan 0.000 0.444 291 I N 7.049 127.602 120.570 -0.030 0.000 2.362 291 I HA 0.369 4.535 4.170 -0.007 0.000 0.289 291 I C 0.207 176.373 176.117 0.082 0.000 0.994 291 I CA -0.258 61.033 61.300 -0.016 0.000 1.158 291 I CB 1.547 39.453 38.000 -0.156 0.000 1.315 291 I HN 0.600 nan 8.210 nan 0.000 0.451 292 T N 3.881 118.546 114.554 0.185 0.000 2.908 292 T HA 0.599 4.945 4.350 -0.007 0.000 0.290 292 T C -2.698 172.158 174.700 0.260 0.000 1.034 292 T CA -2.096 60.126 62.100 0.204 0.000 1.010 292 T CB 2.277 71.295 68.868 0.251 0.000 1.068 292 T HN 0.364 nan 8.240 nan 0.000 0.481 293 P HA 0.214 nan 4.420 nan 0.000 0.219 293 P C -0.100 177.321 177.300 0.201 0.000 1.832 293 P CA -0.012 63.217 63.100 0.215 0.000 1.014 293 P CB -1.195 30.587 31.700 0.137 0.000 1.939 294 H N 2.193 121.297 119.070 0.057 0.000 2.604 294 H HA -0.174 4.378 4.556 -0.007 0.000 0.321 294 H C 0.180 175.604 175.328 0.159 0.000 1.132 294 H CA -0.146 55.948 56.048 0.077 0.000 1.129 294 H CB -0.849 28.966 29.762 0.088 0.000 1.526 294 H HN 0.290 nan 8.280 nan 0.000 0.415 295 I N -2.599 118.072 120.570 0.168 0.000 4.050 295 I HA 0.454 4.620 4.170 -0.007 0.000 0.327 295 I C 1.805 177.843 176.117 -0.132 0.000 1.473 295 I CA 0.361 61.673 61.300 0.020 0.000 1.124 295 I CB -0.123 37.833 38.000 -0.074 0.000 1.129 295 I HN 0.269 nan 8.210 nan 0.000 0.428 296 A N 1.808 124.511 122.820 -0.195 0.000 1.958 296 A HA -0.254 4.062 4.320 -0.007 0.000 0.221 296 A C 2.170 179.819 177.584 0.108 0.000 1.178 296 A CA 2.396 54.262 52.037 -0.285 0.000 0.642 296 A CB -1.253 17.727 19.000 -0.033 0.000 0.816 296 A HN 0.772 nan 8.150 nan 0.000 0.453 297 Y N -3.459 116.956 120.300 0.192 0.000 2.544 297 Y HA 0.197 4.743 4.550 -0.006 0.000 0.286 297 Y C 1.004 177.074 175.900 0.284 0.000 1.141 297 Y CA -0.132 58.151 58.100 0.304 0.000 1.299 297 Y CB -0.645 38.070 38.460 0.426 0.000 1.030 297 Y HN 0.263 nan 8.280 nan 0.000 0.543 298 Y N 4.037 123.920 120.300 -0.694 0.000 2.570 298 Y HA 0.329 4.875 4.550 -0.007 0.000 0.336 298 Y C 0.164 175.896 175.900 -0.280 0.000 1.284 298 Y CA -0.861 56.763 58.100 -0.794 0.000 1.761 298 Y CB -0.644 37.366 38.460 -0.750 0.000 1.724 298 Y HN 0.268 nan 8.280 nan 0.000 0.455 299 T N -1.148 113.256 114.554 -0.251 0.000 2.942 299 T HA 0.215 4.561 4.350 -0.007 0.000 0.289 299 T C 0.927 175.484 174.700 -0.238 0.000 1.044 299 T CA -0.373 61.613 62.100 -0.189 0.000 1.023 299 T CB 1.398 70.248 68.868 -0.030 0.000 1.123 299 T HN 0.403 nan 8.240 nan 0.000 0.512 300 D N 0.857 121.142 120.400 -0.191 0.000 2.123 300 D HA -0.214 4.422 4.640 -0.007 0.000 0.196 300 D C 1.602 177.838 176.300 -0.107 0.000 0.992 300 D CA 1.371 55.269 54.000 -0.170 0.000 0.833 300 D CB -0.267 40.457 40.800 -0.126 0.000 0.954 300 D HN 0.689 nan 8.370 nan 0.000 0.455 301 K N 0.420 120.791 120.400 -0.048 0.000 2.026 301 K HA -0.100 4.216 4.320 -0.007 0.000 0.208 301 K C 2.282 178.908 176.600 0.044 0.000 1.048 301 K CA 1.323 57.611 56.287 0.001 0.000 0.929 301 K CB -0.025 32.496 32.500 0.035 0.000 0.713 301 K HN 0.032 nan 8.250 nan 0.000 0.439 302 S N 1.243 116.998 115.700 0.091 0.000 2.365 302 S HA -0.163 4.303 4.470 -0.007 0.000 0.225 302 S C 1.818 176.421 174.600 0.006 0.000 1.039 302 S CA 1.222 59.541 58.200 0.199 0.000 1.033 302 S CB -0.261 63.122 63.200 0.306 0.000 0.887 302 S HN 0.164 nan 8.310 nan 0.000 0.447 303 L N 1.671 122.843 121.223 -0.086 0.000 2.046 303 L HA -0.089 4.247 4.340 -0.007 0.000 0.208 303 L C 2.320 179.094 176.870 -0.159 0.000 1.077 303 L CA 1.633 56.385 54.840 -0.146 0.000 0.747 303 L CB -0.988 40.938 42.059 -0.221 0.000 0.896 303 L HN 0.327 nan 8.230 nan 0.000 0.432 304 E N -1.111 119.003 120.200 -0.142 0.000 2.058 304 E HA -0.219 4.127 4.350 -0.007 0.000 0.194 304 E C 2.300 178.847 176.600 -0.088 0.000 0.997 304 E CA 0.992 57.301 56.400 -0.151 0.000 0.801 304 E CB -0.078 29.564 29.700 -0.096 0.000 0.746 304 E HN 0.320 nan 8.360 nan 0.000 0.450 305 R N 0.324 120.820 120.500 -0.006 0.000 2.090 305 R HA -0.014 4.322 4.340 -0.007 0.000 0.228 305 R C 2.374 178.719 176.300 0.076 0.000 1.110 305 R CA 0.687 56.827 56.100 0.066 0.000 0.973 305 R CB -0.472 29.919 30.300 0.152 0.000 0.869 305 R HN 0.276 nan 8.270 nan 0.000 0.440 306 I N 0.622 121.194 120.570 0.005 0.000 2.179 306 I HA -0.289 3.877 4.170 -0.007 0.000 0.242 306 I C 2.622 178.806 176.117 0.113 0.000 1.088 306 I CA 1.349 62.645 61.300 -0.006 0.000 1.357 306 I CB -0.250 37.648 38.000 -0.171 0.000 1.051 306 I HN 0.105 nan 8.210 nan 0.000 0.409 307 R N 0.569 121.085 120.500 0.027 0.000 2.094 307 R HA -0.238 4.098 4.340 -0.007 0.000 0.239 307 R C 2.240 178.670 176.300 0.217 0.000 1.137 307 R CA 2.021 58.143 56.100 0.037 0.000 0.943 307 R CB -0.379 29.562 30.300 -0.599 0.000 0.850 307 R HN 0.454 nan 8.270 nan 0.000 0.433 308 E N -0.107 120.159 120.200 0.110 0.000 2.047 308 E HA -0.225 4.121 4.350 -0.007 0.000 0.191 308 E C 1.968 178.669 176.600 0.168 0.000 0.987 308 E CA 1.253 57.749 56.400 0.161 0.000 0.799 308 E CB 0.014 29.770 29.700 0.093 0.000 0.752 308 E HN 0.296 nan 8.360 nan 0.000 0.449 309 E N 0.078 120.369 120.200 0.152 0.000 2.106 309 E HA -0.129 4.217 4.350 -0.007 0.000 0.192 309 E C 1.867 178.540 176.600 0.122 0.000 0.984 309 E CA 1.528 58.008 56.400 0.133 0.000 0.806 309 E CB 0.081 29.870 29.700 0.148 0.000 0.750 309 E HN 0.066 nan 8.360 nan 0.000 0.458 310 T N -0.307 114.378 114.554 0.218 0.000 2.737 310 T HA -0.110 4.236 4.350 -0.007 0.000 0.265 310 T C 1.837 176.618 174.700 0.135 0.000 1.038 310 T CA 1.257 63.456 62.100 0.165 0.000 1.144 310 T CB -0.237 68.882 68.868 0.419 0.000 0.866 310 T HN 0.010 nan 8.240 nan 0.000 0.434 311 V N 1.775 121.870 119.914 0.301 0.000 2.343 311 V HA -0.187 3.929 4.120 -0.007 0.000 0.247 311 V C 2.535 178.700 176.094 0.118 0.000 1.051 311 V CA 1.714 64.160 62.300 0.244 0.000 1.036 311 V CB -0.542 31.442 31.823 0.268 0.000 0.654 311 V HN 0.461 nan 8.190 nan 0.000 0.451 312 K N -0.085 120.372 120.400 0.095 0.000 2.063 312 K HA -0.185 4.131 4.320 -0.007 0.000 0.208 312 K C 2.063 178.669 176.600 0.010 0.000 1.048 312 K CA 1.860 58.178 56.287 0.052 0.000 0.928 312 K CB -0.213 32.319 32.500 0.053 0.000 0.713 312 K HN 0.339 nan 8.250 nan 0.000 0.442 313 V N 0.812 120.685 119.914 -0.069 0.000 2.343 313 V HA -0.220 3.896 4.120 -0.007 0.000 0.247 313 V C 2.377 178.440 176.094 -0.051 0.000 1.051 313 V CA 1.510 63.722 62.300 -0.146 0.000 1.036 313 V CB -0.102 31.462 31.823 -0.431 0.000 0.654 313 V HN 0.175 nan 8.190 nan 0.000 0.451 314 V N -0.279 119.615 119.914 -0.035 0.000 2.295 314 V HA -0.277 3.839 4.120 -0.007 0.000 0.246 314 V C 2.419 178.593 176.094 0.134 0.000 1.049 314 V CA 2.082 64.432 62.300 0.083 0.000 1.024 314 V CB -0.702 31.203 31.823 0.136 0.000 0.648 314 V HN 0.517 nan 8.190 nan 0.000 0.447 315 K N 0.090 120.545 120.400 0.093 0.000 2.097 315 K HA -0.115 4.201 4.320 -0.007 0.000 0.206 315 K C 2.327 178.972 176.600 0.076 0.000 1.049 315 K CA 1.390 57.723 56.287 0.075 0.000 0.933 315 K CB -0.420 32.112 32.500 0.054 0.000 0.717 315 K HN 0.473 nan 8.250 nan 0.000 0.442 316 A N 1.182 124.054 122.820 0.086 0.000 1.883 316 A HA -0.203 4.113 4.320 -0.007 0.000 0.217 316 A C 2.014 179.678 177.584 0.133 0.000 1.186 316 A CA 1.378 53.471 52.037 0.095 0.000 0.624 316 A CB -0.736 18.321 19.000 0.095 0.000 0.822 316 A HN 0.344 nan 8.150 nan 0.000 0.444 317 F N 1.113 121.081 119.950 0.030 0.000 2.113 317 F HA -0.162 4.361 4.527 -0.007 0.000 0.297 317 F C 2.408 178.235 175.800 0.045 0.000 1.103 317 F CA 2.015 60.047 58.000 0.052 0.000 1.248 317 F CB -0.403 38.627 39.000 0.050 0.000 0.999 317 F HN 0.133 nan 8.300 nan 0.000 0.475 318 V N -1.205 118.720 119.914 0.019 0.000 2.469 318 V HA -0.231 3.885 4.120 -0.007 0.000 0.251 318 V C 2.175 178.198 176.094 -0.118 0.000 1.064 318 V CA 1.900 64.154 62.300 -0.077 0.000 1.066 318 V CB -0.865 30.977 31.823 0.032 0.000 0.667 318 V HN 0.200 nan 8.190 nan 0.000 0.461 319 K N 0.849 121.208 120.400 -0.067 0.000 2.296 319 K HA 0.182 4.498 4.320 -0.007 0.000 0.200 319 K C 1.794 178.343 176.600 -0.085 0.000 1.048 319 K CA 0.948 57.202 56.287 -0.055 0.000 0.966 319 K CB -0.349 32.144 32.500 -0.012 0.000 0.754 319 K HN 0.954 nan 8.250 nan 0.000 0.466 320 G N 2.208 110.925 108.800 -0.138 0.000 2.143 320 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.249 320 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.249 320 G C -0.069 174.819 174.900 -0.020 0.000 0.981 320 G CA 0.358 45.384 45.100 -0.124 0.000 0.665 320 G HN 0.318 nan 8.290 nan 0.000 0.528 321 D N 0.650 121.060 120.400 0.018 0.000 2.619 321 D HA 0.358 4.994 4.640 -0.007 0.000 0.224 321 D C 1.805 178.172 176.300 0.113 0.000 1.133 321 D CA -0.530 53.502 54.000 0.053 0.000 1.017 321 D CB -0.025 40.801 40.800 0.044 0.000 1.077 321 D HN 0.086 nan 8.370 nan 0.000 0.503 322 L N 1.793 123.103 121.223 0.144 0.000 2.217 322 L HA -0.053 4.283 4.340 -0.007 0.000 0.211 322 L C 2.163 179.187 176.870 0.257 0.000 1.107 322 L CA 1.061 56.059 54.840 0.263 0.000 0.783 322 L CB -0.511 41.693 42.059 0.243 0.000 0.919 322 L HN 0.286 nan 8.230 nan 0.000 0.442 323 E N -0.516 119.775 120.200 0.152 0.000 2.208 323 E HA -0.234 4.112 4.350 -0.007 0.000 0.193 323 E C 2.153 178.825 176.600 0.121 0.000 0.988 323 E CA 0.881 57.358 56.400 0.129 0.000 0.828 323 E CB -0.123 29.624 29.700 0.077 0.000 0.763 323 E HN 0.494 nan 8.360 nan 0.000 0.478 324 Q N 0.234 120.096 119.800 0.104 0.000 2.234 324 Q HA -0.131 4.205 4.340 -0.007 0.000 0.206 324 Q C 1.363 177.406 176.000 0.072 0.000 0.980 324 Q CA 1.651 57.501 55.803 0.079 0.000 0.869 324 Q CB -0.131 28.648 28.738 0.067 0.000 0.912 324 Q HN 0.631 nan 8.270 nan 0.000 0.436 325 I N -3.197 117.427 120.570 0.089 0.000 3.654 325 I HA 0.304 4.470 4.170 -0.007 0.000 0.337 325 I C 0.917 177.049 176.117 0.026 0.000 1.568 325 I CA -0.375 60.926 61.300 0.003 0.000 1.115 325 I CB 0.412 38.351 38.000 -0.101 0.000 1.300 325 I HN -0.152 nan 8.210 nan 0.000 0.471 326 K N 2.318 122.829 120.400 0.185 0.000 2.147 326 K HA 0.029 4.345 4.320 -0.007 0.000 0.205 326 K C 2.018 178.758 176.600 0.233 0.000 1.049 326 K CA 1.789 58.272 56.287 0.326 0.000 0.936 326 K CB -0.481 32.151 32.500 0.221 0.000 0.722 326 K HN 0.545 nan 8.250 nan 0.000 0.446 327 G N -0.545 108.323 108.800 0.113 0.000 2.559 327 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.216 327 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.216 327 G C 0.922 175.866 174.900 0.073 0.000 1.126 327 G CA 0.649 45.804 45.100 0.092 0.000 0.778 327 G HN 0.388 nan 8.290 nan 0.000 0.543 328 N N -0.730 117.955 118.700 -0.025 0.000 2.422 328 N HA 0.154 4.890 4.740 -0.007 0.000 0.181 328 N C -0.292 175.201 175.510 -0.029 0.000 1.080 328 N CA -0.231 52.786 53.050 -0.055 0.000 0.893 328 N CB 0.146 38.526 38.487 -0.178 0.000 0.973 328 N HN 0.194 nan 8.380 nan 0.000 0.456 329 F N 0.247 120.268 119.950 0.118 0.000 2.456 329 F HA 0.074 4.597 4.527 -0.006 0.000 0.358 329 F C 1.397 177.166 175.800 -0.052 0.000 1.095 329 F CA -0.488 57.531 58.000 0.031 0.000 1.216 329 F CB 0.839 39.840 39.000 0.001 0.000 1.125 329 F HN -0.202 nan 8.300 nan 0.000 0.549 330 V N 2.845 122.733 119.914 -0.043 0.000 2.492 330 V HA 0.008 4.124 4.120 -0.007 0.000 0.241 330 V C 0.357 176.326 176.094 -0.208 0.000 1.041 330 V CA 0.633 62.715 62.300 -0.362 0.000 1.057 330 V CB 0.038 31.360 31.823 -0.835 0.000 0.711 330 V HN 0.415 nan 8.190 nan 0.000 0.468 331 V N 1.327 121.185 119.914 -0.092 0.000 2.326 331 V HA 0.771 4.887 4.120 -0.007 0.000 0.281 331 V C 0.378 176.465 176.094 -0.013 0.000 1.015 331 V CA -0.092 62.164 62.300 -0.072 0.000 0.823 331 V CB 0.712 32.479 31.823 -0.093 0.000 1.009 331 V HN 0.358 nan 8.190 nan 0.000 0.436 332 G N 5.271 113.993 108.800 -0.130 0.000 2.552 332 G HA2 0.748 4.704 3.960 -0.007 0.000 0.324 332 G HA3 0.748 4.704 3.960 -0.007 0.000 0.324 332 G C -2.732 171.924 174.900 -0.407 0.000 1.217 332 G CA -1.528 43.280 45.100 -0.486 0.000 0.989 332 G HN 0.517 nan 8.290 nan 0.000 0.490 333 P HA 0.236 nan 4.420 nan 0.000 0.271 333 P C -0.293 176.899 177.300 -0.180 0.000 1.216 333 P CA -0.063 62.869 63.100 -0.280 0.000 0.771 333 P CB 1.370 32.910 31.700 -0.268 0.000 0.864 334 S N 0.000 115.628 115.700 -0.120 0.000 2.498 334 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 334 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 334 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517