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 2xgq_1_A DATA FIRST_RESID 0 DATA SEQUENCE RMSKFTWKEL IQLGSPSKAY ESSLACIAHI DMNAFFAQVE QMRCGLSKED DATA SEQUENCE PVVCVQWNSI IAVSYAARKY GISRMDTIQE ALKKCSNLIP IHTAVFKKGE DATA SEQUENCE DFWQYHDGCG SWVQDPAKQI SVEDHKVSLE PYRRESRKAL KIFKSACDLV DATA SEQUENCE ERASIDEVFL DLGRICFNML MFDNEYELTG DLKLKDALSN IREAFIGGNY DATA SEQUENCE DINSHLPLIP EKIKSLKFEG DVFNPEGRDL ITDWDDVILA LGSQVCKGIR DATA SEQUENCE DSIKDILGYT TSCGLSSTKN VCKLASNYKK PDAQTIVKND CLLDFLDCGK DATA SEQUENCE FEITSFWTLG GVLGKELIDV LDLPHENSIK HIRETWPDNA GQLKEFLDAK DATA SEQUENCE VKQSDYDRST SNIDPLKTAD LAEKLFKLSR GRYGLPLSSR PVVKSMMSNK DATA SEQUENCE NLRGKSCNSI VDCISWLEVF CAELTSRIQD LEQEYNKIVI PRTVSISLKT DATA SEQUENCE KSYEVYRKSG PVAYKGINFQ SHELLKVGIK FVTDLDIKGK NKSYYPLTKL DATA SEQUENCE SMTITNFDII D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.299 176.300 -0.002 0.000 0.893 0 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 0 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 1 M N -0.603 118.981 119.600 -0.026 0.000 2.744 1 M HA 0.354 4.835 4.480 0.001 0.000 0.283 1 M C 0.024 176.314 176.300 -0.017 0.000 1.275 1 M CA -0.725 54.578 55.300 0.005 0.000 0.796 1 M CB 1.536 34.144 32.600 0.013 0.000 1.739 1 M HN -0.128 nan 8.290 nan 0.000 0.454 2 S N 0.245 115.984 115.700 0.065 0.000 2.603 2 S HA 0.169 4.639 4.470 0.001 0.000 0.268 2 S C 0.856 175.436 174.600 -0.034 0.000 1.317 2 S CA -0.200 58.057 58.200 0.096 0.000 1.012 2 S CB 0.768 64.177 63.200 0.348 0.000 0.926 2 S HN 0.693 nan 8.310 nan 0.000 0.539 3 K N 1.849 122.132 120.400 -0.194 0.000 2.432 3 K HA 0.097 4.418 4.320 0.001 0.000 0.196 3 K C -0.254 176.203 176.600 -0.238 0.000 1.038 3 K CA 0.751 56.824 56.287 -0.356 0.000 0.986 3 K CB -0.197 31.967 32.500 -0.560 0.000 0.782 3 K HN 0.457 nan 8.250 nan 0.000 0.485 4 F N 1.460 121.538 119.950 0.215 0.000 2.411 4 F HA 0.332 4.859 4.527 0.001 0.000 0.324 4 F C 0.742 176.563 175.800 0.034 0.000 1.086 4 F CA -0.968 57.100 58.000 0.114 0.000 1.028 4 F CB 1.257 40.284 39.000 0.044 0.000 1.284 4 F HN -0.077 nan 8.300 nan 0.000 0.501 5 T N -3.901 110.718 114.554 0.108 0.000 2.942 5 T HA 0.232 4.583 4.350 0.001 0.000 0.289 5 T C 0.286 174.937 174.700 -0.081 0.000 1.044 5 T CA -0.808 61.256 62.100 -0.061 0.000 1.023 5 T CB 1.084 69.892 68.868 -0.101 0.000 1.123 5 T HN 0.631 nan 8.240 nan 0.000 0.512 6 W N 0.623 121.878 121.300 -0.076 0.000 2.338 6 W HA -0.018 4.643 4.660 0.001 0.000 0.304 6 W C 2.724 179.211 176.519 -0.052 0.000 1.212 6 W CA 1.244 58.514 57.345 -0.125 0.000 1.264 6 W CB -0.059 29.297 29.460 -0.173 0.000 1.142 6 W HN 0.773 nan 8.180 nan 0.000 0.512 7 K N 0.964 121.491 120.400 0.213 0.000 2.074 7 K HA -0.256 4.064 4.320 0.001 0.000 0.209 7 K C 1.626 178.245 176.600 0.032 0.000 1.048 7 K CA 2.039 58.394 56.287 0.114 0.000 0.926 7 K CB -0.275 32.269 32.500 0.074 0.000 0.713 7 K HN 0.237 nan 8.250 nan 0.000 0.444 8 E N 0.328 120.534 120.200 0.010 0.000 2.150 8 E HA -0.185 4.166 4.350 0.001 0.000 0.193 8 E C 2.044 178.586 176.600 -0.097 0.000 0.985 8 E CA 0.705 57.083 56.400 -0.037 0.000 0.814 8 E CB -0.043 29.666 29.700 0.014 0.000 0.752 8 E HN 0.205 nan 8.360 nan 0.000 0.466 9 L N 1.276 122.435 121.223 -0.107 0.000 2.049 9 L HA -0.105 4.235 4.340 0.001 0.000 0.203 9 L C 2.108 178.899 176.870 -0.130 0.000 1.074 9 L CA 1.209 55.974 54.840 -0.127 0.000 0.749 9 L CB -0.271 41.650 42.059 -0.230 0.000 0.907 9 L HN 0.048 nan 8.230 nan 0.000 0.439 10 I N -0.326 120.194 120.570 -0.083 0.000 2.335 10 I HA -0.329 3.842 4.170 0.001 0.000 0.251 10 I C 2.480 178.387 176.117 -0.351 0.000 1.129 10 I CA 1.353 62.501 61.300 -0.253 0.000 1.402 10 I CB -1.487 36.544 38.000 0.050 0.000 1.069 10 I HN 0.550 nan 8.210 nan 0.000 0.424 11 Q N 0.598 120.281 119.800 -0.195 0.000 2.181 11 Q HA -0.220 4.120 4.340 0.001 0.000 0.205 11 Q C 2.223 178.102 176.000 -0.201 0.000 0.980 11 Q CA 1.296 56.999 55.803 -0.166 0.000 0.862 11 Q CB 0.019 28.683 28.738 -0.123 0.000 0.905 11 Q HN 0.295 nan 8.270 nan 0.000 0.429 12 L N 0.025 121.105 121.223 -0.238 0.000 2.081 12 L HA -0.138 4.202 4.340 0.001 0.000 0.212 12 L C 2.283 179.032 176.870 -0.202 0.000 1.080 12 L CA 2.129 56.861 54.840 -0.179 0.000 0.754 12 L CB -1.357 40.636 42.059 -0.111 0.000 0.893 12 L HN 0.386 nan 8.230 nan 0.000 0.433 13 G N -2.012 106.549 108.800 -0.398 0.000 2.422 13 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 13 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 13 G C 0.993 175.810 174.900 -0.138 0.000 1.146 13 G CA 0.740 45.660 45.100 -0.301 0.000 0.769 13 G HN 0.443 nan 8.290 nan 0.000 0.547 14 S N 1.130 116.754 115.700 -0.127 0.000 2.531 14 S HA 0.334 4.805 4.470 0.001 0.000 0.279 14 S C -1.129 173.453 174.600 -0.030 0.000 1.305 14 S CA -1.063 57.099 58.200 -0.062 0.000 1.058 14 S CB 1.772 64.937 63.200 -0.057 0.000 0.899 14 S HN 0.011 nan 8.310 nan 0.000 0.493 15 P HA 0.036 nan 4.420 nan 0.000 0.231 15 P C 1.238 178.564 177.300 0.044 0.000 1.168 15 P CA 0.492 63.602 63.100 0.017 0.000 0.779 15 P CB -0.045 31.664 31.700 0.015 0.000 0.844 16 S N -0.694 115.029 115.700 0.040 0.000 2.388 16 S HA 0.055 4.526 4.470 0.001 0.000 0.223 16 S C 1.774 176.451 174.600 0.130 0.000 1.034 16 S CA 0.753 58.996 58.200 0.071 0.000 0.963 16 S CB -0.574 62.650 63.200 0.041 0.000 0.827 16 S HN -0.066 nan 8.310 nan 0.000 0.481 17 K N 0.977 121.399 120.400 0.037 0.000 2.358 17 K HA 0.480 4.801 4.320 0.001 0.000 0.200 17 K C 1.852 178.366 176.600 -0.144 0.000 1.030 17 K CA 0.549 56.793 56.287 -0.071 0.000 1.097 17 K CB 0.077 32.516 32.500 -0.101 0.000 0.862 17 K HN 0.381 nan 8.250 nan 0.000 0.534 18 A N 0.860 123.662 122.820 -0.030 0.000 1.978 18 A HA -0.222 4.099 4.320 0.001 0.000 0.220 18 A C 2.001 179.553 177.584 -0.053 0.000 1.170 18 A CA 1.516 53.523 52.037 -0.050 0.000 0.636 18 A CB -0.787 18.206 19.000 -0.012 0.000 0.810 18 A HN 0.495 nan 8.150 nan 0.000 0.448 19 Y N -1.209 119.047 120.300 -0.073 0.000 2.421 19 Y HA -0.008 4.542 4.550 0.000 0.000 0.292 19 Y C 1.871 177.722 175.900 -0.083 0.000 1.136 19 Y CA 1.177 59.225 58.100 -0.086 0.000 1.255 19 Y CB -0.257 38.139 38.460 -0.107 0.000 0.991 19 Y HN 0.325 nan 8.280 nan 0.000 0.552 20 E N 1.441 121.133 120.200 -0.846 0.000 2.285 20 E HA -0.087 4.264 4.350 0.001 0.000 0.194 20 E C 0.575 177.015 176.600 -0.266 0.000 0.997 20 E CA 0.529 56.556 56.400 -0.620 0.000 0.845 20 E CB -0.064 29.251 29.700 -0.640 0.000 0.782 20 E HN 0.391 nan 8.360 nan 0.000 0.491 21 S N -0.226 115.350 115.700 -0.207 0.000 2.562 21 S HA 0.050 4.521 4.470 0.001 0.000 0.281 21 S C 1.118 175.674 174.600 -0.074 0.000 1.333 21 S CA 0.030 58.159 58.200 -0.119 0.000 1.052 21 S CB 1.282 64.407 63.200 -0.124 0.000 0.884 21 S HN 0.093 nan 8.310 nan 0.000 0.506 22 S N 3.395 119.088 115.700 -0.012 0.000 2.399 22 S HA -0.034 4.437 4.470 0.001 0.000 0.231 22 S C 1.322 175.867 174.600 -0.092 0.000 1.022 22 S CA 1.056 59.284 58.200 0.046 0.000 0.983 22 S CB -0.401 62.969 63.200 0.284 0.000 0.803 22 S HN 0.717 nan 8.310 nan 0.000 0.480 23 L N 1.501 122.583 121.223 -0.235 0.000 2.660 23 L HA 0.260 4.600 4.340 0.001 0.000 0.238 23 L C 0.900 177.681 176.870 -0.148 0.000 1.161 23 L CA -0.496 54.162 54.840 -0.304 0.000 0.937 23 L CB -0.799 41.029 42.059 -0.384 0.000 1.122 23 L HN 0.119 nan 8.230 nan 0.000 0.435 24 A N -0.545 122.219 122.820 -0.094 0.000 2.547 24 A HA 0.081 4.402 4.320 0.001 0.000 0.233 24 A C 0.075 177.639 177.584 -0.033 0.000 1.067 24 A CA 0.058 52.064 52.037 -0.051 0.000 0.763 24 A CB 0.131 19.116 19.000 -0.025 0.000 1.007 24 A HN 0.408 nan 8.150 nan 0.000 0.506 25 C N 4.950 124.242 119.300 -0.013 0.000 2.534 25 C HA 0.599 5.059 4.460 0.001 0.000 0.309 25 C C -0.837 174.165 174.990 0.020 0.000 1.072 25 C CA -0.816 58.204 59.018 0.003 0.000 1.441 25 C CB -1.501 26.240 27.740 0.001 0.000 1.906 25 C HN 0.614 nan 8.230 nan 0.000 0.429 26 I N 4.319 124.907 120.570 0.030 0.000 2.562 26 I HA 0.733 4.903 4.170 0.001 0.000 0.301 26 I C 0.469 176.632 176.117 0.078 0.000 1.003 26 I CA -0.469 60.864 61.300 0.056 0.000 1.127 26 I CB 1.467 39.498 38.000 0.051 0.000 1.304 26 I HN 0.727 nan 8.210 nan 0.000 0.446 27 A N 4.787 127.669 122.820 0.104 0.000 2.374 27 A HA 0.500 4.821 4.320 0.001 0.000 0.305 27 A C -1.034 176.609 177.584 0.098 0.000 1.053 27 A CA -0.534 51.550 52.037 0.077 0.000 0.726 27 A CB 1.133 20.145 19.000 0.019 0.000 1.229 27 A HN 0.829 nan 8.150 nan 0.000 0.431 28 H N 3.439 122.469 119.070 -0.066 0.000 2.476 28 H HA 0.634 5.190 4.556 0.001 0.000 0.328 28 H C -1.346 173.814 175.328 -0.280 0.000 1.073 28 H CA -0.291 55.560 56.048 -0.328 0.000 1.229 28 H CB 0.792 30.336 29.762 -0.364 0.000 1.432 28 H HN 0.571 nan 8.280 nan 0.000 0.477 29 I N 4.672 124.801 120.570 -0.735 0.000 2.465 29 I HA 0.143 4.314 4.170 0.001 0.000 0.291 29 I C -0.497 175.248 176.117 -0.619 0.000 1.014 29 I CA -0.641 60.365 61.300 -0.489 0.000 1.093 29 I CB 2.048 39.823 38.000 -0.374 0.000 1.267 29 I HN 0.507 nan 8.210 nan 0.000 0.431 30 D N 7.776 127.983 120.400 -0.321 0.000 2.620 30 D HA 0.345 4.986 4.640 0.001 0.000 0.252 30 D C -0.890 175.347 176.300 -0.104 0.000 1.207 30 D CA -0.467 53.388 54.000 -0.242 0.000 0.884 30 D CB 1.775 42.515 40.800 -0.100 0.000 1.262 30 D HN 0.394 nan 8.370 nan 0.000 0.552 31 M N 3.068 122.595 119.600 -0.122 0.000 2.264 31 M HA 0.204 4.685 4.480 0.001 0.000 0.340 31 M C 0.041 176.362 176.300 0.035 0.000 1.420 31 M CA -0.309 54.970 55.300 -0.034 0.000 1.254 31 M CB 0.046 32.569 32.600 -0.128 0.000 1.575 31 M HN 0.116 nan 8.290 nan 0.000 0.452 32 N N 1.926 120.680 118.700 0.091 0.000 2.508 32 N HA 0.386 5.127 4.740 0.001 0.000 0.264 32 N C 0.420 176.060 175.510 0.217 0.000 1.216 32 N CA 0.231 53.380 53.050 0.165 0.000 0.943 32 N CB 0.693 39.329 38.487 0.248 0.000 1.113 32 N HN 0.814 nan 8.380 nan 0.000 0.447 33 A N 0.878 123.788 122.820 0.151 0.000 2.560 33 A HA -0.246 4.075 4.320 0.001 0.000 0.299 33 A C 0.950 178.596 177.584 0.102 0.000 1.484 33 A CA 0.392 52.469 52.037 0.068 0.000 0.749 33 A CB -2.126 16.930 19.000 0.093 0.000 1.072 33 A HN 0.735 nan 8.150 nan 0.000 0.426 34 F N 0.301 120.208 119.950 -0.072 0.000 2.095 34 F HA -0.055 4.473 4.527 0.001 0.000 0.298 34 F C 1.650 177.493 175.800 0.073 0.000 1.104 34 F CA 2.498 60.475 58.000 -0.038 0.000 1.232 34 F CB -0.382 38.599 39.000 -0.032 0.000 0.987 34 F HN 0.449 nan 8.300 nan 0.000 0.475 35 F N 0.606 120.282 119.950 -0.458 0.000 2.216 35 F HA -0.020 4.507 4.527 0.001 0.000 0.300 35 F C 2.629 178.201 175.800 -0.380 0.000 1.085 35 F CA 0.624 58.173 58.000 -0.750 0.000 1.326 35 F CB -1.924 36.508 39.000 -0.946 0.000 1.027 35 F HN 0.094 nan 8.300 nan 0.000 0.497 36 A N -0.212 122.589 122.820 -0.032 0.000 1.902 36 A HA -0.205 4.116 4.320 0.001 0.000 0.217 36 A C 2.209 179.811 177.584 0.030 0.000 1.181 36 A CA 1.425 53.459 52.037 -0.005 0.000 0.623 36 A CB -0.743 18.253 19.000 -0.007 0.000 0.818 36 A HN 0.410 nan 8.150 nan 0.000 0.443 37 Q N -0.479 119.350 119.800 0.049 0.000 2.119 37 Q HA -0.106 4.235 4.340 0.001 0.000 0.201 37 Q C 2.169 178.292 176.000 0.205 0.000 0.972 37 Q CA 1.566 57.462 55.803 0.155 0.000 0.847 37 Q CB -0.345 28.548 28.738 0.258 0.000 0.903 37 Q HN 0.508 nan 8.270 nan 0.000 0.433 38 V N 1.491 121.417 119.914 0.021 0.000 2.343 38 V HA -0.227 3.893 4.120 0.001 0.000 0.247 38 V C 2.110 178.260 176.094 0.093 0.000 1.051 38 V CA 1.703 64.048 62.300 0.075 0.000 1.036 38 V CB -0.407 31.341 31.823 -0.125 0.000 0.654 38 V HN 0.309 nan 8.190 nan 0.000 0.451 39 E N -0.217 120.023 120.200 0.067 0.000 2.107 39 E HA -0.204 4.147 4.350 0.001 0.000 0.191 39 E C 2.185 178.787 176.600 0.003 0.000 0.982 39 E CA 0.975 57.389 56.400 0.022 0.000 0.809 39 E CB -0.351 29.375 29.700 0.043 0.000 0.756 39 E HN 0.702 nan 8.360 nan 0.000 0.459 40 Q N 0.104 119.924 119.800 0.034 0.000 2.061 40 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 40 Q C 1.936 177.947 176.000 0.018 0.000 0.984 40 Q CA 1.332 57.153 55.803 0.030 0.000 0.846 40 Q CB 0.040 28.812 28.738 0.056 0.000 0.902 40 Q HN 0.154 nan 8.270 nan 0.000 0.421 41 M N 0.076 119.699 119.600 0.038 0.000 2.254 41 M HA -0.084 4.396 4.480 0.001 0.000 0.265 41 M C 2.241 178.528 176.300 -0.021 0.000 1.066 41 M CA 1.325 56.622 55.300 -0.005 0.000 1.123 41 M CB -0.912 31.665 32.600 -0.040 0.000 1.388 41 M HN 0.269 nan 8.290 nan 0.000 0.425 42 R N -0.126 120.363 120.500 -0.018 0.000 2.081 42 R HA -0.129 4.211 4.340 0.001 0.000 0.235 42 R C 1.487 177.746 176.300 -0.069 0.000 1.131 42 R CA 1.775 57.843 56.100 -0.054 0.000 0.960 42 R CB -0.175 30.058 30.300 -0.112 0.000 0.856 42 R HN 0.371 nan 8.270 nan 0.000 0.436 43 C N 0.754 120.014 119.300 -0.067 0.000 2.578 43 C HA 0.363 4.823 4.460 0.001 0.000 0.285 43 C C 1.262 176.234 174.990 -0.030 0.000 1.297 43 C CA 0.143 59.128 59.018 -0.055 0.000 1.690 43 C CB -0.734 26.975 27.740 -0.052 0.000 1.773 43 C HN 0.844 nan 8.230 nan 0.000 0.594 44 G N 1.052 109.836 108.800 -0.027 0.000 2.166 44 G HA2 -0.264 3.696 3.960 0.001 0.000 0.260 44 G HA3 -0.264 3.696 3.960 0.001 0.000 0.260 44 G C 0.132 175.025 174.900 -0.012 0.000 0.986 44 G CA 0.276 45.364 45.100 -0.020 0.000 0.683 44 G HN 0.556 nan 8.290 nan 0.000 0.527 45 L N 0.462 121.681 121.223 -0.007 0.000 2.482 45 L HA 0.633 4.974 4.340 0.001 0.000 0.242 45 L C 1.302 178.176 176.870 0.006 0.000 1.210 45 L CA 0.096 54.938 54.840 0.002 0.000 0.819 45 L CB 0.964 43.027 42.059 0.007 0.000 1.203 45 L HN 0.447 nan 8.230 nan 0.000 0.495 46 S N -1.310 114.397 115.700 0.012 0.000 2.677 46 S HA 0.305 4.775 4.470 0.001 0.000 0.304 46 S C 0.368 174.982 174.600 0.024 0.000 1.108 46 S CA -0.737 57.471 58.200 0.014 0.000 0.944 46 S CB 1.641 64.847 63.200 0.010 0.000 1.127 46 S HN 0.681 nan 8.310 nan 0.000 0.511 47 K N 0.052 120.467 120.400 0.025 0.000 2.362 47 K HA -0.040 4.281 4.320 0.001 0.000 0.200 47 K C 0.725 177.342 176.600 0.029 0.000 1.046 47 K CA 1.184 57.491 56.287 0.035 0.000 0.952 47 K CB -0.187 32.330 32.500 0.029 0.000 0.753 47 K HN 0.523 nan 8.250 nan 0.000 0.466 48 E N 1.603 121.816 120.200 0.022 0.000 2.274 48 E HA -0.048 4.303 4.350 0.001 0.000 0.194 48 E C -0.302 176.320 176.600 0.036 0.000 0.996 48 E CA 0.665 57.078 56.400 0.021 0.000 0.840 48 E CB -0.192 29.519 29.700 0.020 0.000 0.772 48 E HN 0.455 nan 8.360 nan 0.000 0.491 49 D N 2.493 122.916 120.400 0.038 0.000 2.308 49 D HA 0.095 4.736 4.640 0.001 0.000 0.251 49 D C -2.083 174.248 176.300 0.052 0.000 1.127 49 D CA -1.973 52.056 54.000 0.047 0.000 0.876 49 D CB 0.941 41.761 40.800 0.032 0.000 1.176 49 D HN -0.046 nan 8.370 nan 0.000 0.446 50 P HA 0.043 nan 4.420 nan 0.000 0.231 50 P C -0.223 177.090 177.300 0.022 0.000 1.811 50 P CA -0.266 62.881 63.100 0.078 0.000 1.051 50 P CB 0.050 31.856 31.700 0.176 0.000 1.951 51 V N 3.135 123.054 119.914 0.007 0.000 2.715 51 V HA 0.175 4.296 4.120 0.001 0.000 0.299 51 V C 1.007 177.077 176.094 -0.041 0.000 1.054 51 V CA -0.078 62.210 62.300 -0.020 0.000 1.077 51 V CB 1.359 33.181 31.823 -0.003 0.000 0.972 51 V HN 0.313 nan 8.190 nan 0.000 0.484 52 V N 2.003 121.870 119.914 -0.077 0.000 2.876 52 V HA 0.634 4.755 4.120 0.001 0.000 0.312 52 V C -0.451 175.591 176.094 -0.086 0.000 1.085 52 V CA -0.885 61.361 62.300 -0.090 0.000 0.945 52 V CB 1.440 33.192 31.823 -0.118 0.000 1.017 52 V HN 0.918 nan 8.190 nan 0.000 0.428 53 C N 3.780 123.040 119.300 -0.067 0.000 2.319 53 C HA 0.870 5.330 4.460 0.001 0.000 0.335 53 C C -0.074 174.880 174.990 -0.060 0.000 1.274 53 C CA 0.056 59.051 59.018 -0.038 0.000 1.806 53 C CB 0.151 27.882 27.740 -0.014 0.000 2.329 53 C HN 0.891 nan 8.230 nan 0.000 0.524 54 V N 6.215 126.091 119.914 -0.064 0.000 2.604 54 V HA 0.519 4.640 4.120 0.001 0.000 0.305 54 V C -0.474 175.431 176.094 -0.315 0.000 1.043 54 V CA -0.471 61.784 62.300 -0.075 0.000 0.888 54 V CB 1.662 33.542 31.823 0.095 0.000 0.995 54 V HN 0.863 nan 8.190 nan 0.000 0.429 55 Q N 2.701 122.355 119.800 -0.245 0.000 2.325 55 Q HA 0.384 4.725 4.340 0.001 0.000 0.270 55 Q C -0.593 175.351 176.000 -0.093 0.000 1.020 55 Q CA -0.355 55.159 55.803 -0.482 0.000 0.785 55 Q CB 1.371 29.893 28.738 -0.360 0.000 1.259 55 Q HN 0.822 nan 8.270 nan 0.000 0.452 56 W N 2.023 123.511 121.300 0.313 0.000 2.338 56 W HA -0.481 4.180 4.660 0.001 0.000 0.294 56 W C 0.794 177.467 176.519 0.256 0.000 1.426 56 W CA 1.102 58.625 57.345 0.298 0.000 1.387 56 W CB -1.149 28.426 29.460 0.192 0.000 0.897 56 W HN 0.705 nan 8.180 nan 0.000 0.509 57 N N 0.172 119.151 118.700 0.464 0.000 2.280 57 N HA 0.145 4.886 4.740 0.001 0.000 0.192 57 N C -0.666 174.974 175.510 0.216 0.000 1.109 57 N CA 0.350 53.582 53.050 0.304 0.000 0.855 57 N CB 0.344 38.967 38.487 0.226 0.000 0.974 57 N HN 0.001 nan 8.380 nan 0.000 0.482 58 S N 0.988 116.806 115.700 0.197 0.000 2.457 58 S HA 0.345 4.815 4.470 0.001 0.000 0.289 58 S C 0.189 174.820 174.600 0.052 0.000 1.163 58 S CA -0.636 57.630 58.200 0.110 0.000 1.078 58 S CB 1.135 64.398 63.200 0.104 0.000 0.987 58 S HN 0.130 nan 8.310 nan 0.000 0.482 59 I N 4.242 124.824 120.570 0.020 0.000 2.494 59 I HA 0.063 4.234 4.170 0.001 0.000 0.289 59 I C 1.296 177.384 176.117 -0.049 0.000 1.106 59 I CA 0.213 61.495 61.300 -0.029 0.000 1.369 59 I CB 0.216 38.189 38.000 -0.045 0.000 1.410 59 I HN 0.741 nan 8.210 nan 0.000 0.523 60 I N 3.712 124.240 120.570 -0.069 0.000 3.956 60 I HA 0.585 4.756 4.170 0.001 0.000 0.333 60 I C 0.476 176.487 176.117 -0.176 0.000 1.302 60 I CA -0.040 61.199 61.300 -0.102 0.000 1.122 60 I CB 0.358 38.312 38.000 -0.077 0.000 1.013 60 I HN 0.523 nan 8.210 nan 0.000 0.405 61 A N 0.798 123.527 122.820 -0.151 0.000 2.547 61 A HA 0.646 4.967 4.320 0.001 0.000 0.298 61 A C -1.304 176.201 177.584 -0.132 0.000 1.062 61 A CA -0.394 51.537 52.037 -0.178 0.000 0.748 61 A CB 1.273 20.147 19.000 -0.210 0.000 1.288 61 A HN -0.012 nan 8.150 nan 0.000 0.396 62 V N 2.640 122.464 119.914 -0.151 0.000 2.409 62 V HA 0.607 4.727 4.120 0.001 0.000 0.291 62 V C 0.901 176.892 176.094 -0.172 0.000 1.020 62 V CA -0.109 62.103 62.300 -0.148 0.000 0.848 62 V CB 1.504 33.229 31.823 -0.162 0.000 0.990 62 V HN 1.294 nan 8.190 nan 0.000 0.430 63 S N 3.677 119.321 115.700 -0.093 0.000 2.580 63 S HA 0.181 4.651 4.470 0.001 0.000 0.266 63 S C 0.644 175.188 174.600 -0.094 0.000 1.354 63 S CA 0.166 58.349 58.200 -0.028 0.000 1.008 63 S CB 0.299 63.516 63.200 0.029 0.000 0.898 63 S HN 0.538 nan 8.310 nan 0.000 0.555 64 Y N 0.639 120.919 120.300 -0.033 0.000 2.420 64 Y HA 0.170 4.721 4.550 0.001 0.000 0.292 64 Y C 2.682 178.527 175.900 -0.091 0.000 1.119 64 Y CA 0.897 58.965 58.100 -0.053 0.000 1.229 64 Y CB -0.847 37.589 38.460 -0.041 0.000 1.026 64 Y HN 0.852 nan 8.280 nan 0.000 0.554 65 A N 0.020 122.870 122.820 0.050 0.000 1.940 65 A HA -0.168 4.153 4.320 0.001 0.000 0.219 65 A C 2.335 179.829 177.584 -0.150 0.000 1.176 65 A CA 1.977 53.975 52.037 -0.064 0.000 0.631 65 A CB -0.964 18.032 19.000 -0.006 0.000 0.814 65 A HN 0.377 nan 8.150 nan 0.000 0.446 66 A N -1.104 121.690 122.820 -0.043 0.000 2.030 66 A HA 0.090 4.411 4.320 0.001 0.000 0.215 66 A C 2.139 179.707 177.584 -0.026 0.000 1.164 66 A CA 0.683 52.743 52.037 0.038 0.000 0.697 66 A CB -0.275 18.747 19.000 0.037 0.000 0.827 66 A HN 0.475 nan 8.150 nan 0.000 0.457 67 R N 0.258 120.688 120.500 -0.116 0.000 2.096 67 R HA -0.083 4.257 4.340 0.001 0.000 0.235 67 R C 1.805 178.043 176.300 -0.103 0.000 1.127 67 R CA 1.426 57.442 56.100 -0.140 0.000 0.968 67 R CB -0.231 29.909 30.300 -0.267 0.000 0.861 67 R HN 0.456 nan 8.270 nan 0.000 0.440 68 K N -0.189 120.114 120.400 -0.162 0.000 2.211 68 K HA -0.158 4.162 4.320 0.001 0.000 0.204 68 K C 1.127 177.613 176.600 -0.190 0.000 1.047 68 K CA 1.279 57.440 56.287 -0.211 0.000 0.935 68 K CB -0.017 32.288 32.500 -0.324 0.000 0.728 68 K HN 0.361 nan 8.250 nan 0.000 0.452 69 Y N 0.007 120.295 120.300 -0.019 0.000 2.470 69 Y HA 0.086 4.637 4.550 0.001 0.000 0.302 69 Y C 1.301 177.184 175.900 -0.029 0.000 1.194 69 Y CA -0.168 57.919 58.100 -0.022 0.000 1.271 69 Y CB 0.506 38.951 38.460 -0.024 0.000 1.092 69 Y HN 0.220 nan 8.280 nan 0.000 0.513 70 G N 1.032 109.877 108.800 0.075 0.000 2.148 70 G HA2 -0.303 3.658 3.960 0.001 0.000 0.254 70 G HA3 -0.303 3.658 3.960 0.001 0.000 0.254 70 G C 0.073 174.980 174.900 0.013 0.000 0.981 70 G CA -0.066 45.052 45.100 0.030 0.000 0.670 70 G HN 0.370 nan 8.290 nan 0.000 0.528 71 I N 1.041 121.620 120.570 0.014 0.000 2.519 71 I HA 0.549 4.720 4.170 0.001 0.000 0.287 71 I C 0.767 176.852 176.117 -0.052 0.000 1.047 71 I CA 0.338 61.631 61.300 -0.012 0.000 1.381 71 I CB 1.565 39.565 38.000 0.000 0.000 1.417 71 I HN 0.294 nan 8.210 nan 0.000 0.540 72 S N 4.695 120.364 115.700 -0.051 0.000 2.638 72 S HA 0.445 4.916 4.470 0.001 0.000 0.274 72 S C 0.514 175.079 174.600 -0.058 0.000 1.157 72 S CA -0.864 57.296 58.200 -0.066 0.000 0.826 72 S CB 1.857 65.024 63.200 -0.053 0.000 1.139 72 S HN 0.644 nan 8.310 nan 0.000 0.474 73 R N 0.176 120.636 120.500 -0.066 0.000 2.096 73 R HA 0.015 4.356 4.340 0.001 0.000 0.235 73 R C 1.920 178.203 176.300 -0.029 0.000 1.127 73 R CA 1.735 57.803 56.100 -0.055 0.000 0.968 73 R CB -0.415 29.843 30.300 -0.069 0.000 0.861 73 R HN 0.640 nan 8.270 nan 0.000 0.440 74 M N 0.907 120.493 119.600 -0.023 0.000 2.358 74 M HA -0.059 4.421 4.480 0.001 0.000 0.264 74 M C -0.251 176.050 176.300 0.000 0.000 1.064 74 M CA 1.065 56.360 55.300 -0.008 0.000 1.093 74 M CB -0.004 32.591 32.600 -0.008 0.000 1.401 74 M HN -0.093 nan 8.290 nan 0.000 0.440 75 D N 0.619 121.015 120.400 -0.006 0.000 2.414 75 D HA 0.050 4.691 4.640 0.001 0.000 0.242 75 D C -0.110 176.198 176.300 0.012 0.000 1.129 75 D CA 0.424 54.425 54.000 0.000 0.000 0.885 75 D CB 0.821 41.615 40.800 -0.011 0.000 1.198 75 D HN 0.112 nan 8.370 nan 0.000 0.437 76 T N 1.969 116.539 114.554 0.026 0.000 2.899 76 T HA 0.201 4.552 4.350 0.001 0.000 0.284 76 T C 2.049 176.773 174.700 0.040 0.000 1.004 76 T CA -0.574 61.554 62.100 0.047 0.000 1.043 76 T CB 0.678 69.582 68.868 0.060 0.000 1.013 76 T HN 0.227 nan 8.240 nan 0.000 0.518 77 I N 0.815 121.424 120.570 0.064 0.000 2.286 77 I HA -0.195 3.976 4.170 0.001 0.000 0.248 77 I C 2.567 178.710 176.117 0.044 0.000 1.115 77 I CA 0.953 62.275 61.300 0.036 0.000 1.392 77 I CB -0.448 37.610 38.000 0.096 0.000 1.065 77 I HN 0.452 nan 8.210 nan 0.000 0.418 78 Q N 1.338 121.187 119.800 0.083 0.000 2.050 78 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 78 Q C 2.121 178.144 176.000 0.039 0.000 0.980 78 Q CA 1.665 57.512 55.803 0.074 0.000 0.840 78 Q CB -0.379 28.409 28.738 0.082 0.000 0.898 78 Q HN 0.627 nan 8.270 nan 0.000 0.424 79 E N 0.521 120.741 120.200 0.032 0.000 2.110 79 E HA -0.121 4.230 4.350 0.001 0.000 0.193 79 E C 1.931 178.533 176.600 0.003 0.000 0.988 79 E CA 0.917 57.327 56.400 0.017 0.000 0.804 79 E CB -0.138 29.572 29.700 0.017 0.000 0.745 79 E HN 0.322 nan 8.360 nan 0.000 0.458 80 A N 1.421 124.239 122.820 -0.004 0.000 1.877 80 A HA -0.177 4.144 4.320 0.001 0.000 0.216 80 A C 2.221 179.782 177.584 -0.038 0.000 1.186 80 A CA 1.140 53.162 52.037 -0.025 0.000 0.620 80 A CB -0.737 18.237 19.000 -0.043 0.000 0.822 80 A HN 0.146 nan 8.150 nan 0.000 0.443 81 L N -0.620 120.581 121.223 -0.038 0.000 2.079 81 L HA -0.219 4.122 4.340 0.001 0.000 0.210 81 L C 2.631 179.476 176.870 -0.042 0.000 1.081 81 L CA 1.913 56.725 54.840 -0.047 0.000 0.752 81 L CB -0.326 41.721 42.059 -0.020 0.000 0.896 81 L HN 0.500 nan 8.230 nan 0.000 0.433 82 K N 0.464 120.850 120.400 -0.024 0.000 2.103 82 K HA -0.215 4.105 4.320 0.001 0.000 0.207 82 K C 2.042 178.615 176.600 -0.045 0.000 1.048 82 K CA 1.440 57.712 56.287 -0.025 0.000 0.930 82 K CB 0.098 32.593 32.500 -0.010 0.000 0.716 82 K HN 0.283 nan 8.250 nan 0.000 0.444 83 K N -0.380 119.992 120.400 -0.046 0.000 2.062 83 K HA -0.116 4.204 4.320 0.001 0.000 0.205 83 K C 2.380 178.896 176.600 -0.140 0.000 1.051 83 K CA 1.388 57.640 56.287 -0.057 0.000 0.941 83 K CB -0.186 32.304 32.500 -0.017 0.000 0.719 83 K HN 0.235 nan 8.250 nan 0.000 0.440 84 C N -0.488 118.710 119.300 -0.171 0.000 2.563 84 C HA 0.146 4.606 4.460 0.001 0.000 0.346 84 C C 1.606 176.435 174.990 -0.267 0.000 1.334 84 C CA 0.639 59.449 59.018 -0.347 0.000 1.938 84 C CB -0.044 27.539 27.740 -0.262 0.000 2.445 84 C HN 0.623 nan 8.230 nan 0.000 0.541 85 S N 1.146 116.756 115.700 -0.151 0.000 1.619 85 S HA -0.284 4.187 4.470 0.001 0.000 0.235 85 S C 0.794 175.341 174.600 -0.090 0.000 0.805 85 S CA 1.875 60.013 58.200 -0.104 0.000 1.403 85 S CB -1.589 61.550 63.200 -0.102 0.000 1.782 85 S HN 0.879 nan 8.310 nan 0.000 0.524 86 N N 2.536 121.165 118.700 -0.118 0.000 2.313 86 N HA 0.192 4.933 4.740 0.001 0.000 0.207 86 N C 0.098 175.575 175.510 -0.053 0.000 1.141 86 N CA -0.053 52.954 53.050 -0.071 0.000 0.830 86 N CB -0.291 38.157 38.487 -0.064 0.000 1.008 86 N HN 0.601 nan 8.380 nan 0.000 0.481 87 L N 1.220 122.397 121.223 -0.077 0.000 2.485 87 L HA 0.203 4.544 4.340 0.001 0.000 0.275 87 L C -0.151 176.663 176.870 -0.094 0.000 1.207 87 L CA 0.160 54.957 54.840 -0.071 0.000 0.855 87 L CB 0.408 42.403 42.059 -0.107 0.000 1.114 87 L HN 0.071 nan 8.230 nan 0.000 0.485 88 I N 6.798 127.318 120.570 -0.082 0.000 2.355 88 I HA 0.400 4.571 4.170 0.001 0.000 0.288 88 I C -2.310 173.706 176.117 -0.168 0.000 0.999 88 I CA -1.619 59.626 61.300 -0.093 0.000 1.163 88 I CB 1.382 39.364 38.000 -0.031 0.000 1.316 88 I HN 0.483 nan 8.210 nan 0.000 0.454 89 P HA 0.527 nan 4.420 nan 0.000 0.307 89 P C -0.889 176.274 177.300 -0.228 0.000 1.417 89 P CA -0.481 62.337 63.100 -0.471 0.000 0.973 89 P CB 1.870 32.872 31.700 -1.163 0.000 1.048 90 I N 2.861 123.406 120.570 -0.041 0.000 2.389 90 I HA 0.308 4.479 4.170 0.001 0.000 0.288 90 I C 0.829 177.099 176.117 0.255 0.000 0.999 90 I CA -0.880 60.518 61.300 0.164 0.000 1.129 90 I CB 1.451 39.504 38.000 0.089 0.000 1.288 90 I HN 0.388 nan 8.210 nan 0.000 0.444 91 H N 4.859 124.143 119.070 0.356 0.000 2.629 91 H HA 0.160 4.717 4.556 0.001 0.000 0.357 91 H C -0.123 175.346 175.328 0.236 0.000 1.121 91 H CA -0.047 56.180 56.048 0.298 0.000 1.406 91 H CB 1.570 31.521 29.762 0.315 0.000 1.456 91 H HN 0.720 nan 8.280 nan 0.000 0.579 92 T N 1.189 115.634 114.554 -0.182 0.000 2.926 92 T HA 0.401 4.752 4.350 0.001 0.000 0.307 92 T C 0.391 175.065 174.700 -0.044 0.000 1.059 92 T CA -0.477 61.589 62.100 -0.056 0.000 1.122 92 T CB 0.558 69.311 68.868 -0.192 0.000 0.972 92 T HN 0.676 nan 8.240 nan 0.000 0.545 93 A N 2.501 125.034 122.820 -0.478 0.000 2.483 93 A HA 0.553 4.874 4.320 0.001 0.000 0.238 93 A C 0.595 177.976 177.584 -0.338 0.000 1.070 93 A CA -0.261 51.348 52.037 -0.713 0.000 0.770 93 A CB -0.422 17.717 19.000 -1.435 0.000 1.008 93 A HN 1.658 nan 8.150 nan 0.000 0.497 94 V N -1.047 118.790 119.914 -0.128 0.000 3.040 94 V HA 0.793 4.913 4.120 0.001 0.000 0.312 94 V C -0.659 175.490 176.094 0.092 0.000 1.115 94 V CA -1.058 61.285 62.300 0.072 0.000 0.998 94 V CB 1.571 33.554 31.823 0.268 0.000 1.042 94 V HN 0.655 nan 8.190 nan 0.000 0.433 95 F N 1.274 121.387 119.950 0.273 0.000 2.404 95 F HA 0.626 5.154 4.527 0.001 0.000 0.339 95 F C 0.466 176.338 175.800 0.121 0.000 1.105 95 F CA -0.214 57.886 58.000 0.166 0.000 1.087 95 F CB 1.688 40.794 39.000 0.176 0.000 1.143 95 F HN 0.551 nan 8.300 nan 0.000 0.491 96 K N 3.268 123.710 120.400 0.069 0.000 2.123 96 K HA 0.232 4.553 4.320 0.001 0.000 0.259 96 K C -0.209 176.150 176.600 -0.401 0.000 0.960 96 K CA -0.878 55.246 56.287 -0.273 0.000 0.872 96 K CB 1.085 33.424 32.500 -0.269 0.000 1.079 96 K HN 0.561 nan 8.250 nan 0.000 0.440 97 K N 1.926 121.921 120.400 -0.676 0.000 2.473 97 K HA -0.102 4.219 4.320 0.001 0.000 0.277 97 K C 0.178 176.398 176.600 -0.633 0.000 1.052 97 K CA 1.509 57.170 56.287 -1.043 0.000 1.114 97 K CB -0.344 31.471 32.500 -1.141 0.000 0.869 97 K HN 0.886 nan 8.250 nan 0.000 0.481 98 G N 3.357 111.812 108.800 -0.576 0.000 2.225 98 G HA2 -0.255 3.705 3.960 0.001 0.000 0.264 98 G HA3 -0.255 3.705 3.960 0.001 0.000 0.264 98 G C -0.531 174.233 174.900 -0.227 0.000 1.060 98 G CA 0.382 45.277 45.100 -0.341 0.000 0.833 98 G HN 0.694 nan 8.290 nan 0.000 0.498 99 E N -0.413 119.643 120.200 -0.241 0.000 2.340 99 E HA 0.406 4.757 4.350 0.001 0.000 0.273 99 E C -0.763 175.759 176.600 -0.131 0.000 0.891 99 E CA -0.626 55.633 56.400 -0.234 0.000 0.757 99 E CB 1.235 30.605 29.700 -0.551 0.000 1.231 99 E HN 0.203 nan 8.360 nan 0.000 0.439 100 D N 1.808 122.240 120.400 0.053 0.000 2.755 100 D HA 0.170 4.811 4.640 0.001 0.000 0.257 100 D C -0.488 176.050 176.300 0.396 0.000 1.291 100 D CA -0.312 53.811 54.000 0.205 0.000 0.836 100 D CB -0.661 40.254 40.800 0.191 0.000 1.059 100 D HN 0.272 nan 8.370 nan 0.000 0.486 101 F N -1.949 118.163 119.950 0.270 0.000 2.665 101 F HA 0.614 5.142 4.527 0.001 0.000 0.308 101 F C -0.921 174.791 175.800 -0.147 0.000 1.112 101 F CA -1.878 56.144 58.000 0.035 0.000 0.972 101 F CB 0.742 39.656 39.000 -0.144 0.000 1.295 101 F HN -0.072 nan 8.300 nan 0.000 0.440 102 W N 1.590 122.636 121.300 -0.424 0.000 2.367 102 W HA 0.846 5.506 4.660 0.001 0.000 0.369 102 W C -1.625 174.716 176.519 -0.296 0.000 1.276 102 W CA -1.003 55.868 57.345 -0.789 0.000 1.415 102 W CB 1.192 29.908 29.460 -1.240 0.000 1.306 102 W HN 0.975 nan 8.180 nan 0.000 0.669 103 Q N 0.233 120.113 119.800 0.133 0.000 2.438 103 Q HA 0.267 4.608 4.340 0.001 0.000 0.272 103 Q C -2.197 173.687 176.000 -0.193 0.000 0.994 103 Q CA -0.642 55.161 55.803 0.001 0.000 0.887 103 Q CB 2.493 31.181 28.738 -0.083 0.000 1.432 103 Q HN 0.524 nan 8.270 nan 0.000 0.392 104 Y N 1.761 122.027 120.300 -0.056 0.000 2.299 104 Y HA 0.289 4.839 4.550 0.001 0.000 0.326 104 Y C 0.108 175.827 175.900 -0.301 0.000 1.164 104 Y CA -0.124 57.918 58.100 -0.096 0.000 1.234 104 Y CB 0.984 39.457 38.460 0.022 0.000 1.219 104 Y HN 0.494 nan 8.280 nan 0.000 0.497 105 H N 2.544 121.762 119.070 0.248 0.000 2.340 105 H HA 0.155 4.712 4.556 0.001 0.000 0.233 105 H C -0.869 174.543 175.328 0.139 0.000 1.435 105 H CA -0.810 55.318 56.048 0.132 0.000 1.389 105 H CB -0.052 29.722 29.762 0.020 0.000 1.491 105 H HN 0.713 nan 8.280 nan 0.000 0.518 106 D N 0.555 121.095 120.400 0.233 0.000 2.449 106 D HA 0.085 4.725 4.640 0.001 0.000 0.236 106 D C 1.530 177.930 176.300 0.168 0.000 1.149 106 D CA 1.156 55.273 54.000 0.196 0.000 0.878 106 D CB 0.821 41.691 40.800 0.117 0.000 1.198 106 D HN 0.765 nan 8.370 nan 0.000 0.446 107 G N 0.852 109.771 108.800 0.198 0.000 2.203 107 G HA2 -0.264 3.696 3.960 0.001 0.000 0.263 107 G HA3 -0.264 3.696 3.960 0.001 0.000 0.263 107 G C 0.068 174.969 174.900 0.001 0.000 1.012 107 G CA 0.316 45.500 45.100 0.140 0.000 0.749 107 G HN 0.592 nan 8.290 nan 0.000 0.512 108 C N -0.770 118.501 119.300 -0.048 0.000 2.626 108 C HA 1.010 5.471 4.460 0.001 0.000 0.310 108 C C 0.653 175.338 174.990 -0.508 0.000 1.191 108 C CA 0.363 59.239 59.018 -0.237 0.000 1.517 108 C CB 1.362 29.019 27.740 -0.137 0.000 2.102 108 C HN 1.796 nan 8.230 nan 0.000 0.479 109 G N 0.969 109.333 108.800 -0.727 0.000 2.347 109 G HA2 0.338 4.299 3.960 0.001 0.000 0.303 109 G HA3 0.338 4.299 3.960 0.001 0.000 0.303 109 G C 0.395 174.854 174.900 -0.734 0.000 1.481 109 G CA 0.300 44.819 45.100 -0.968 0.000 0.914 109 G HN 1.102 nan 8.290 nan 0.000 0.638 110 S N -1.233 114.310 115.700 -0.262 0.000 2.419 110 S HA -0.136 4.334 4.470 0.001 0.000 0.233 110 S C 1.940 176.541 174.600 0.001 0.000 1.016 110 S CA 2.203 60.381 58.200 -0.036 0.000 0.974 110 S CB -0.609 62.689 63.200 0.163 0.000 0.786 110 S HN 1.538 nan 8.310 nan 0.000 0.492 111 W N 1.814 123.159 121.300 0.076 0.000 2.699 111 W HA 0.479 5.140 4.660 0.001 0.000 0.249 111 W C -0.115 176.430 176.519 0.044 0.000 1.280 111 W CA -0.451 56.929 57.345 0.058 0.000 1.345 111 W CB -0.665 28.831 29.460 0.060 0.000 1.128 111 W HN -0.043 nan 8.180 nan 0.000 0.642 112 V N 3.920 123.544 119.914 -0.484 0.000 2.530 112 V HA -0.032 4.089 4.120 0.001 0.000 0.282 112 V C 1.367 177.389 176.094 -0.121 0.000 1.048 112 V CA -0.392 61.742 62.300 -0.277 0.000 0.997 112 V CB 1.475 33.052 31.823 -0.411 0.000 0.987 112 V HN 0.134 nan 8.190 nan 0.000 0.477 113 Q N 1.715 121.495 119.800 -0.034 0.000 2.079 113 Q HA -0.084 4.256 4.340 0.001 0.000 0.200 113 Q C 0.937 176.917 176.000 -0.033 0.000 0.974 113 Q CA 0.757 56.551 55.803 -0.015 0.000 0.840 113 Q CB -0.329 28.416 28.738 0.011 0.000 0.898 113 Q HN 0.860 nan 8.270 nan 0.000 0.430 114 D N 1.993 122.368 120.400 -0.042 0.000 2.458 114 D HA -0.027 4.613 4.640 0.001 0.000 0.243 114 D C -1.622 174.644 176.300 -0.057 0.000 1.146 114 D CA -1.518 52.458 54.000 -0.040 0.000 0.877 114 D CB 1.279 42.057 40.800 -0.037 0.000 1.176 114 D HN -0.031 nan 8.370 nan 0.000 0.461 115 P HA 0.056 nan 4.420 nan 0.000 0.240 115 P C 0.589 177.858 177.300 -0.052 0.000 1.190 115 P CA 0.283 63.355 63.100 -0.047 0.000 0.781 115 P CB 0.231 31.913 31.700 -0.029 0.000 0.931 116 A N 0.266 123.057 122.820 -0.048 0.000 2.238 116 A HA 0.040 4.361 4.320 0.001 0.000 0.208 116 A C 1.355 178.896 177.584 -0.072 0.000 1.177 116 A CA 0.506 52.513 52.037 -0.049 0.000 0.804 116 A CB -0.573 18.407 19.000 -0.033 0.000 0.823 116 A HN 0.115 nan 8.150 nan 0.000 0.482 117 K N 0.898 121.241 120.400 -0.095 0.000 3.135 117 K HA 0.196 4.517 4.320 0.001 0.000 0.210 117 K C -0.771 175.713 176.600 -0.193 0.000 1.176 117 K CA -0.164 56.044 56.287 -0.131 0.000 1.064 117 K CB 0.499 32.928 32.500 -0.118 0.000 1.009 117 K HN 0.291 nan 8.250 nan 0.000 0.472 118 Q N 1.094 120.790 119.800 -0.173 0.000 2.316 118 Q HA 0.382 4.723 4.340 0.001 0.000 0.264 118 Q C -0.096 175.779 176.000 -0.209 0.000 0.987 118 Q CA -0.466 55.227 55.803 -0.184 0.000 0.852 118 Q CB 2.233 30.904 28.738 -0.113 0.000 1.287 118 Q HN 0.333 nan 8.270 nan 0.000 0.448 119 I N 1.553 121.976 120.570 -0.246 0.000 2.269 119 I HA 0.074 4.245 4.170 0.001 0.000 0.293 119 I C 0.764 176.840 176.117 -0.068 0.000 1.106 119 I CA -0.305 60.815 61.300 -0.300 0.000 1.248 119 I CB 0.598 38.343 38.000 -0.424 0.000 1.444 119 I HN 0.358 nan 8.210 nan 0.000 0.497 120 S N 4.539 120.238 115.700 -0.003 0.000 2.525 120 S HA 0.088 4.559 4.470 0.001 0.000 0.285 120 S C 1.322 176.020 174.600 0.163 0.000 1.283 120 S CA -0.617 57.646 58.200 0.105 0.000 1.072 120 S CB 0.951 64.249 63.200 0.163 0.000 0.867 120 S HN 0.424 nan 8.310 nan 0.000 0.492 121 V N 5.398 125.237 119.914 -0.126 0.000 2.515 121 V HA -0.098 4.023 4.120 0.001 0.000 0.250 121 V C 2.503 178.513 176.094 -0.140 0.000 1.058 121 V CA 2.012 64.002 62.300 -0.516 0.000 1.064 121 V CB -0.939 30.395 31.823 -0.814 0.000 0.675 121 V HN 0.973 nan 8.190 nan 0.000 0.461 122 E N 0.990 121.182 120.200 -0.013 0.000 2.077 122 E HA -0.249 4.102 4.350 0.001 0.000 0.193 122 E C 1.353 178.099 176.600 0.242 0.000 0.989 122 E CA 1.627 58.068 56.400 0.069 0.000 0.800 122 E CB 0.002 29.736 29.700 0.057 0.000 0.746 122 E HN 0.849 nan 8.360 nan 0.000 0.452 123 D N -1.557 118.997 120.400 0.257 0.000 2.501 123 D HA 0.039 4.679 4.640 0.001 0.000 0.224 123 D C -0.464 175.887 176.300 0.085 0.000 1.202 123 D CA -0.191 53.941 54.000 0.220 0.000 0.829 123 D CB -0.260 40.510 40.800 -0.050 0.000 1.023 123 D HN 0.114 nan 8.370 nan 0.000 0.499 124 H N 0.018 119.354 119.070 0.444 0.000 2.690 124 H HA 0.535 5.092 4.556 0.001 0.000 0.368 124 H C -0.839 174.906 175.328 0.696 0.000 1.150 124 H CA -0.728 55.624 56.048 0.507 0.000 1.174 124 H CB 2.398 32.452 29.762 0.487 0.000 1.684 124 H HN -0.193 nan 8.280 nan 0.000 0.538 125 K N 2.043 122.915 120.400 0.785 0.000 2.345 125 K HA 0.434 4.754 4.320 0.001 0.000 0.255 125 K C -0.959 175.991 176.600 0.584 0.000 0.934 125 K CA -0.735 55.978 56.287 0.711 0.000 0.801 125 K CB 1.672 34.564 32.500 0.654 0.000 1.137 125 K HN 0.319 nan 8.250 nan 0.000 0.424 126 V N 2.214 122.370 119.914 0.403 0.000 2.843 126 V HA 0.063 4.183 4.120 0.001 0.000 0.305 126 V C 0.190 176.388 176.094 0.173 0.000 1.065 126 V CA 0.128 62.508 62.300 0.134 0.000 1.116 126 V CB 1.438 33.217 31.823 -0.074 0.000 0.968 126 V HN 0.779 nan 8.190 nan 0.000 0.487 127 S N 3.866 119.534 115.700 -0.054 0.000 2.519 127 S HA 0.567 5.037 4.470 0.001 0.000 0.309 127 S C 0.080 174.445 174.600 -0.392 0.000 1.100 127 S CA -0.772 57.312 58.200 -0.194 0.000 1.059 127 S CB 0.960 63.784 63.200 -0.627 0.000 1.008 127 S HN 0.572 nan 8.310 nan 0.000 0.478 128 L N 4.132 125.202 121.223 -0.255 0.000 2.728 128 L HA 0.328 4.668 4.340 0.001 0.000 0.238 128 L C 2.064 178.686 176.870 -0.413 0.000 1.143 128 L CA 0.029 54.707 54.840 -0.270 0.000 0.937 128 L CB -0.183 41.885 42.059 0.015 0.000 1.225 128 L HN 0.735 nan 8.230 nan 0.000 0.507 129 E N 2.019 121.927 120.200 -0.486 0.000 2.070 129 E HA -0.218 4.132 4.350 0.001 0.000 0.197 129 E C -0.692 175.653 176.600 -0.425 0.000 1.004 129 E CA 1.790 57.976 56.400 -0.357 0.000 0.805 129 E CB -0.471 29.066 29.700 -0.272 0.000 0.744 129 E HN 0.263 nan 8.360 nan 0.000 0.451 130 P HA -0.169 nan 4.420 nan 0.000 0.216 130 P C 0.490 177.505 177.300 -0.474 0.000 1.150 130 P CA 1.536 64.269 63.100 -0.612 0.000 0.837 130 P CB -0.171 31.017 31.700 -0.853 0.000 0.786 131 Y N -0.879 119.198 120.300 -0.371 0.000 2.243 131 Y HA -0.012 4.538 4.550 0.001 0.000 0.293 131 Y C 2.621 178.495 175.900 -0.044 0.000 1.124 131 Y CA 0.390 58.262 58.100 -0.379 0.000 1.159 131 Y CB -0.636 37.263 38.460 -0.936 0.000 1.008 131 Y HN -0.231 nan 8.280 nan 0.000 0.527 132 R N 0.572 121.097 120.500 0.042 0.000 2.103 132 R HA -0.191 4.150 4.340 0.001 0.000 0.242 132 R C 2.244 178.594 176.300 0.083 0.000 1.142 132 R CA 1.789 57.936 56.100 0.077 0.000 0.960 132 R CB -0.345 29.972 30.300 0.028 0.000 0.858 132 R HN 0.385 nan 8.270 nan 0.000 0.439 133 R N 0.042 120.570 120.500 0.046 0.000 2.115 133 R HA -0.048 4.292 4.340 0.001 0.000 0.226 133 R C 2.066 178.437 176.300 0.118 0.000 1.100 133 R CA 0.722 56.865 56.100 0.072 0.000 0.980 133 R CB 0.039 30.380 30.300 0.068 0.000 0.875 133 R HN 0.187 nan 8.270 nan 0.000 0.445 134 E N 0.182 120.477 120.200 0.158 0.000 2.152 134 E HA -0.102 4.249 4.350 0.001 0.000 0.192 134 E C 1.886 178.676 176.600 0.318 0.000 0.983 134 E CA 0.827 57.384 56.400 0.261 0.000 0.818 134 E CB -0.105 29.756 29.700 0.268 0.000 0.758 134 E HN 0.099 nan 8.360 nan 0.000 0.467 135 S N 0.741 116.634 115.700 0.322 0.000 2.368 135 S HA -0.182 4.288 4.470 0.001 0.000 0.225 135 S C 2.015 176.678 174.600 0.104 0.000 1.030 135 S CA 1.351 59.649 58.200 0.164 0.000 0.999 135 S CB 0.041 63.317 63.200 0.126 0.000 0.844 135 S HN 0.011 nan 8.310 nan 0.000 0.459 136 R N 1.463 122.023 120.500 0.100 0.000 2.096 136 R HA 0.075 4.416 4.340 0.001 0.000 0.235 136 R C 2.131 178.473 176.300 0.069 0.000 1.127 136 R CA 1.673 57.813 56.100 0.068 0.000 0.968 136 R CB -0.434 29.898 30.300 0.053 0.000 0.861 136 R HN 0.414 nan 8.270 nan 0.000 0.440 137 K N -0.446 120.008 120.400 0.090 0.000 2.057 137 K HA -0.047 4.274 4.320 0.001 0.000 0.207 137 K C 2.052 178.674 176.600 0.036 0.000 1.049 137 K CA 1.361 57.693 56.287 0.074 0.000 0.931 137 K CB -0.230 32.338 32.500 0.113 0.000 0.714 137 K HN 0.235 nan 8.250 nan 0.000 0.440 138 A N 1.521 124.372 122.820 0.053 0.000 1.883 138 A HA -0.173 4.148 4.320 0.001 0.000 0.217 138 A C 2.153 179.678 177.584 -0.099 0.000 1.186 138 A CA 1.309 53.301 52.037 -0.075 0.000 0.624 138 A CB -0.622 18.389 19.000 0.019 0.000 0.822 138 A HN 0.121 nan 8.150 nan 0.000 0.444 139 L N -0.152 121.138 121.223 0.112 0.000 1.989 139 L HA -0.227 4.113 4.340 0.001 0.000 0.211 139 L C 2.510 179.451 176.870 0.119 0.000 1.071 139 L CA 2.274 57.239 54.840 0.209 0.000 0.749 139 L CB -0.409 41.726 42.059 0.128 0.000 0.890 139 L HN 0.350 nan 8.230 nan 0.000 0.431 140 K N -0.553 119.875 120.400 0.047 0.000 2.074 140 K HA -0.192 4.129 4.320 0.001 0.000 0.209 140 K C 2.034 178.631 176.600 -0.005 0.000 1.048 140 K CA 1.635 57.938 56.287 0.026 0.000 0.926 140 K CB -0.347 32.162 32.500 0.016 0.000 0.713 140 K HN 0.314 nan 8.250 nan 0.000 0.444 141 I N 0.036 120.554 120.570 -0.086 0.000 2.286 141 I HA -0.248 3.922 4.170 0.001 0.000 0.248 141 I C 2.025 178.067 176.117 -0.125 0.000 1.115 141 I CA 1.414 62.623 61.300 -0.151 0.000 1.392 141 I CB -0.403 37.437 38.000 -0.268 0.000 1.065 141 I HN 0.085 nan 8.210 nan 0.000 0.418 142 F N 1.410 121.364 119.950 0.006 0.000 2.113 142 F HA -0.180 4.348 4.527 0.001 0.000 0.297 142 F C 2.608 178.411 175.800 0.004 0.000 1.103 142 F CA 1.265 59.264 58.000 -0.003 0.000 1.248 142 F CB -0.306 38.682 39.000 -0.019 0.000 0.999 142 F HN -0.132 nan 8.300 nan 0.000 0.475 143 K N 0.359 120.877 120.400 0.198 0.000 2.147 143 K HA -0.153 4.168 4.320 0.001 0.000 0.205 143 K C 2.205 178.851 176.600 0.077 0.000 1.049 143 K CA 1.466 57.822 56.287 0.115 0.000 0.936 143 K CB -0.341 32.212 32.500 0.089 0.000 0.722 143 K HN 0.284 nan 8.250 nan 0.000 0.446 144 S N 0.871 116.607 115.700 0.059 0.000 2.374 144 S HA -0.192 4.279 4.470 0.001 0.000 0.227 144 S C 2.158 176.786 174.600 0.046 0.000 1.037 144 S CA 1.268 59.492 58.200 0.039 0.000 1.024 144 S CB -0.255 62.956 63.200 0.019 0.000 0.861 144 S HN 0.310 nan 8.310 nan 0.000 0.456 145 A N -0.669 122.189 122.820 0.064 0.000 2.095 145 A HA 0.460 4.780 4.320 0.001 0.000 0.212 145 A C 1.008 178.634 177.584 0.069 0.000 1.162 145 A CA 0.472 52.547 52.037 0.065 0.000 0.753 145 A CB -0.404 18.642 19.000 0.077 0.000 0.840 145 A HN 0.675 nan 8.150 nan 0.000 0.468 146 C N 0.193 119.541 119.300 0.080 0.000 2.698 146 C HA 0.549 5.010 4.460 0.001 0.000 0.309 146 C C 0.074 175.098 174.990 0.056 0.000 1.186 146 C CA -0.165 58.892 59.018 0.065 0.000 1.474 146 C CB 1.510 29.291 27.740 0.069 0.000 2.020 146 C HN 0.579 nan 8.230 nan 0.000 0.474 147 D N 2.421 122.847 120.400 0.044 0.000 2.340 147 D HA 0.159 4.800 4.640 0.001 0.000 0.220 147 D C -0.067 176.253 176.300 0.033 0.000 1.039 147 D CA 0.280 54.302 54.000 0.037 0.000 0.866 147 D CB 0.131 40.950 40.800 0.032 0.000 0.913 147 D HN 0.293 nan 8.370 nan 0.000 0.523 148 L N 0.920 122.162 121.223 0.033 0.000 2.573 148 L HA 0.375 4.716 4.340 0.001 0.000 0.260 148 L C -1.706 175.178 176.870 0.023 0.000 0.997 148 L CA -0.770 54.085 54.840 0.025 0.000 0.890 148 L CB 1.836 43.907 42.059 0.019 0.000 1.179 148 L HN -0.184 nan 8.230 nan 0.000 0.439 149 V N 3.747 123.676 119.914 0.025 0.000 2.448 149 V HA 0.519 4.640 4.120 0.001 0.000 0.295 149 V C -0.172 175.933 176.094 0.018 0.000 1.025 149 V CA -0.626 61.681 62.300 0.011 0.000 0.859 149 V CB 1.932 33.772 31.823 0.027 0.000 0.988 149 V HN 0.707 nan 8.190 nan 0.000 0.431 150 E N 4.927 125.146 120.200 0.033 0.000 2.166 150 E HA 0.420 4.771 4.350 0.001 0.000 0.275 150 E C -0.249 176.376 176.600 0.041 0.000 0.941 150 E CA -0.865 55.575 56.400 0.067 0.000 0.784 150 E CB 1.268 31.043 29.700 0.125 0.000 1.115 150 E HN 0.606 nan 8.360 nan 0.000 0.399 151 R N 3.753 124.274 120.500 0.034 0.000 2.248 151 R HA 0.250 4.591 4.340 0.001 0.000 0.337 151 R C 0.172 176.501 176.300 0.048 0.000 1.106 151 R CA 0.329 56.429 56.100 0.001 0.000 0.959 151 R CB 0.518 30.826 30.300 0.013 0.000 1.075 151 R HN 0.684 nan 8.270 nan 0.000 0.480 152 A N 3.068 125.895 122.820 0.011 0.000 1.975 152 A HA 0.048 4.368 4.320 0.001 0.000 0.215 152 A C 0.385 178.013 177.584 0.075 0.000 1.170 152 A CA 1.183 53.282 52.037 0.103 0.000 0.656 152 A CB 0.117 19.120 19.000 0.005 0.000 0.821 152 A HN 0.772 nan 8.150 nan 0.000 0.449 153 S N -2.938 112.749 115.700 -0.022 0.000 2.703 153 S HA 0.392 4.863 4.470 0.001 0.000 0.273 153 S C 0.543 175.115 174.600 -0.046 0.000 1.178 153 S CA 0.079 58.278 58.200 -0.001 0.000 0.838 153 S CB -0.010 63.186 63.200 -0.007 0.000 1.178 153 S HN 0.316 nan 8.310 nan 0.000 0.494 154 I N 1.209 121.775 120.570 -0.007 0.000 2.423 154 I HA -0.183 3.987 4.170 0.001 0.000 0.254 154 I C 0.943 176.933 176.117 -0.211 0.000 1.151 154 I CA 2.381 63.680 61.300 -0.003 0.000 1.421 154 I CB -0.146 37.957 38.000 0.171 0.000 1.079 154 I HN 0.809 nan 8.210 nan 0.000 0.431 155 D N -1.521 118.711 120.400 -0.281 0.000 2.503 155 D HA 0.158 4.799 4.640 0.001 0.000 0.218 155 D C 0.025 176.093 176.300 -0.388 0.000 1.183 155 D CA -0.165 53.522 54.000 -0.521 0.000 0.827 155 D CB 0.000 40.527 40.800 -0.456 0.000 1.034 155 D HN 0.310 nan 8.370 nan 0.000 0.510 156 E N -0.032 119.968 120.200 -0.334 0.000 2.288 156 E HA 0.586 4.937 4.350 0.001 0.000 0.268 156 E C -0.892 175.408 176.600 -0.500 0.000 0.885 156 E CA -1.226 54.891 56.400 -0.472 0.000 0.767 156 E CB 3.208 32.648 29.700 -0.433 0.000 1.220 156 E HN 0.049 nan 8.360 nan 0.000 0.427 157 V N -0.989 118.480 119.914 -0.742 0.000 3.130 157 V HA 0.682 4.803 4.120 0.001 0.000 0.310 157 V C -1.409 174.221 176.094 -0.774 0.000 1.158 157 V CA -0.834 61.074 62.300 -0.653 0.000 1.029 157 V CB 1.491 32.854 31.823 -0.767 0.000 1.057 157 V HN 0.607 nan 8.190 nan 0.000 0.436 158 F N 1.915 121.687 119.950 -0.297 0.000 2.495 158 F HA 0.777 5.305 4.527 0.002 0.000 0.327 158 F C -0.213 175.474 175.800 -0.188 0.000 1.103 158 F CA -0.701 57.187 58.000 -0.188 0.000 0.949 158 F CB 2.121 41.072 39.000 -0.082 0.000 1.142 158 F HN 0.378 nan 8.300 nan 0.000 0.457 159 L N 2.745 123.995 121.223 0.045 0.000 2.346 159 L HA 0.437 4.777 4.340 0.001 0.000 0.276 159 L C -1.120 175.778 176.870 0.045 0.000 1.006 159 L CA -0.889 53.954 54.840 0.005 0.000 0.817 159 L CB 1.871 43.907 42.059 -0.039 0.000 1.272 159 L HN 0.453 nan 8.230 nan 0.000 0.421 160 D N 3.060 123.480 120.400 0.032 0.000 2.392 160 D HA 0.310 4.950 4.640 0.001 0.000 0.228 160 D C 0.226 176.543 176.300 0.028 0.000 1.074 160 D CA -0.222 53.796 54.000 0.030 0.000 0.838 160 D CB 1.498 42.313 40.800 0.026 0.000 1.067 160 D HN 0.396 nan 8.370 nan 0.000 0.511 161 L N 2.996 124.235 121.223 0.026 0.000 2.628 161 L HA 0.287 4.627 4.340 0.001 0.000 0.229 161 L C 2.214 179.099 176.870 0.025 0.000 1.137 161 L CA -0.153 54.702 54.840 0.025 0.000 0.909 161 L CB 0.455 42.527 42.059 0.020 0.000 1.137 161 L HN 0.479 nan 8.230 nan 0.000 0.470 162 G N 0.283 109.096 108.800 0.022 0.000 2.418 162 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 162 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 162 G C 1.762 176.697 174.900 0.057 0.000 1.158 162 G CA 0.262 45.376 45.100 0.024 0.000 0.771 162 G HN 0.173 nan 8.290 nan 0.000 0.545 163 R N 0.127 120.656 120.500 0.049 0.000 2.082 163 R HA -0.036 4.304 4.340 0.001 0.000 0.234 163 R C 2.658 179.028 176.300 0.117 0.000 1.136 163 R CA 1.332 57.483 56.100 0.086 0.000 0.935 163 R CB -0.764 29.570 30.300 0.057 0.000 0.842 163 R HN 0.441 nan 8.270 nan 0.000 0.430 164 I N 0.263 120.874 120.570 0.070 0.000 2.163 164 I HA -0.361 3.810 4.170 0.001 0.000 0.243 164 I C 2.645 178.785 176.117 0.038 0.000 1.085 164 I CA 1.244 62.574 61.300 0.050 0.000 1.347 164 I CB -0.502 37.514 38.000 0.027 0.000 1.044 164 I HN 0.185 nan 8.210 nan 0.000 0.408 165 C N 0.274 119.593 119.300 0.032 0.000 2.429 165 C HA -0.203 4.257 4.460 0.001 0.000 0.277 165 C C 2.757 177.753 174.990 0.011 0.000 1.262 165 C CA 0.503 59.520 59.018 -0.002 0.000 1.733 165 C CB -1.118 26.619 27.740 -0.005 0.000 2.010 165 C HN 0.524 nan 8.230 nan 0.000 0.483 166 F N 2.618 122.527 119.950 -0.069 0.000 2.102 166 F HA -0.132 4.396 4.527 0.002 0.000 0.298 166 F C 2.253 178.034 175.800 -0.033 0.000 1.105 166 F CA 1.868 59.813 58.000 -0.091 0.000 1.239 166 F CB -0.542 38.408 39.000 -0.083 0.000 0.991 166 F HN 0.203 nan 8.300 nan 0.000 0.474 167 N N 0.294 119.077 118.700 0.138 0.000 2.120 167 N HA -0.197 4.544 4.740 0.001 0.000 0.188 167 N C 2.056 177.599 175.510 0.056 0.000 1.024 167 N CA 1.717 54.863 53.050 0.159 0.000 0.852 167 N CB -0.525 38.071 38.487 0.181 0.000 1.003 167 N HN 0.381 nan 8.380 nan 0.000 0.424 168 M N 0.217 119.808 119.600 -0.015 0.000 2.108 168 M HA -0.173 4.307 4.480 0.001 0.000 0.261 168 M C 2.123 178.349 176.300 -0.122 0.000 1.066 168 M CA 1.217 56.477 55.300 -0.065 0.000 1.107 168 M CB -0.238 32.284 32.600 -0.129 0.000 1.356 168 M HN 0.094 nan 8.290 nan 0.000 0.406 169 L N -0.017 121.082 121.223 -0.206 0.000 2.046 169 L HA -0.197 4.143 4.340 0.001 0.000 0.208 169 L C 2.187 178.844 176.870 -0.355 0.000 1.077 169 L CA 1.598 56.278 54.840 -0.266 0.000 0.747 169 L CB -0.121 41.736 42.059 -0.337 0.000 0.896 169 L HN 0.281 nan 8.230 nan 0.000 0.432 170 M N -2.661 116.621 119.600 -0.531 0.000 2.516 170 M HA 0.114 4.595 4.480 0.001 0.000 0.259 170 M C 1.140 176.973 176.300 -0.780 0.000 1.146 170 M CA 1.039 55.886 55.300 -0.755 0.000 1.122 170 M CB -0.099 31.793 32.600 -1.181 0.000 1.341 170 M HN 0.218 nan 8.290 nan 0.000 0.478 171 F N -0.815 119.079 119.950 -0.093 0.000 2.876 171 F HA 0.199 4.727 4.527 0.001 0.000 0.344 171 F C 0.743 176.541 175.800 -0.004 0.000 1.029 171 F CA -0.966 57.024 58.000 -0.017 0.000 1.154 171 F CB 0.511 39.517 39.000 0.010 0.000 1.040 171 F HN -0.042 nan 8.300 nan 0.000 0.576 172 D N 1.269 121.746 120.400 0.128 0.000 2.371 172 D HA 0.010 4.650 4.640 0.001 0.000 0.256 172 D C 0.384 176.737 176.300 0.090 0.000 1.193 172 D CA 0.529 54.589 54.000 0.099 0.000 0.881 172 D CB 0.644 41.477 40.800 0.056 0.000 1.143 172 D HN 0.105 nan 8.370 nan 0.000 0.473 173 N N 3.017 121.774 118.700 0.095 0.000 2.250 173 N HA -0.041 4.700 4.740 0.001 0.000 0.190 173 N C 0.977 176.533 175.510 0.077 0.000 1.116 173 N CA 0.008 53.106 53.050 0.079 0.000 0.881 173 N CB 0.501 39.031 38.487 0.072 0.000 1.006 173 N HN 0.515 nan 8.380 nan 0.000 0.491 174 E N 0.250 120.504 120.200 0.090 0.000 2.076 174 E HA -0.093 4.258 4.350 0.001 0.000 0.190 174 E C 0.332 176.990 176.600 0.095 0.000 0.979 174 E CA 0.246 56.695 56.400 0.081 0.000 0.807 174 E CB -0.480 29.269 29.700 0.081 0.000 0.761 174 E HN 0.339 nan 8.360 nan 0.000 0.454 175 Y N 2.408 122.712 120.300 0.007 0.000 2.620 175 Y HA -0.019 4.532 4.550 0.002 0.000 0.330 175 Y C 0.033 175.931 175.900 -0.005 0.000 1.186 175 Y CA 0.403 58.503 58.100 -0.001 0.000 1.467 175 Y CB 0.384 38.840 38.460 -0.006 0.000 1.262 175 Y HN -0.162 nan 8.280 nan 0.000 0.550 176 E N 5.567 125.496 120.200 -0.452 0.000 2.158 176 E HA 0.149 4.500 4.350 0.001 0.000 0.271 176 E C -0.035 176.317 176.600 -0.414 0.000 0.911 176 E CA -0.560 55.660 56.400 -0.301 0.000 0.767 176 E CB 1.508 31.078 29.700 -0.216 0.000 1.120 176 E HN 0.662 nan 8.360 nan 0.000 0.405 177 L N 1.972 123.096 121.223 -0.166 0.000 2.044 177 L HA -0.038 4.302 4.340 0.001 0.000 0.205 177 L C 1.210 178.018 176.870 -0.105 0.000 1.075 177 L CA 1.593 56.378 54.840 -0.091 0.000 0.747 177 L CB -0.311 41.744 42.059 -0.007 0.000 0.903 177 L HN 0.640 nan 8.230 nan 0.000 0.435 178 T N -5.589 108.913 114.554 -0.086 0.000 2.906 178 T HA 0.508 4.859 4.350 0.001 0.000 0.295 178 T C 0.884 175.540 174.700 -0.074 0.000 1.075 178 T CA -0.294 61.762 62.100 -0.073 0.000 1.005 178 T CB 1.310 70.152 68.868 -0.043 0.000 1.136 178 T HN 0.075 nan 8.240 nan 0.000 0.498 179 G N -0.117 108.644 108.800 -0.064 0.000 2.615 179 G HA2 -0.003 3.958 3.960 0.001 0.000 0.213 179 G HA3 -0.003 3.958 3.960 0.001 0.000 0.213 179 G C 0.399 175.277 174.900 -0.038 0.000 1.135 179 G CA 0.348 45.416 45.100 -0.053 0.000 0.772 179 G HN 0.762 nan 8.290 nan 0.000 0.542 180 D N -1.374 119.006 120.400 -0.034 0.000 2.422 180 D HA 0.177 4.817 4.640 0.001 0.000 0.218 180 D C 0.151 176.439 176.300 -0.021 0.000 1.047 180 D CA -0.069 53.917 54.000 -0.023 0.000 0.885 180 D CB 0.778 41.567 40.800 -0.019 0.000 1.035 180 D HN 0.249 nan 8.370 nan 0.000 0.502 181 L N 0.721 121.928 121.223 -0.027 0.000 2.406 181 L HA 0.408 4.749 4.340 0.001 0.000 0.272 181 L C -1.046 175.812 176.870 -0.021 0.000 0.980 181 L CA -0.600 54.230 54.840 -0.018 0.000 0.831 181 L CB 1.614 43.665 42.059 -0.013 0.000 1.253 181 L HN -0.335 nan 8.230 nan 0.000 0.406 182 K N 4.162 124.559 120.400 -0.005 0.000 2.098 182 K HA 0.353 4.673 4.320 0.001 0.000 0.258 182 K C 0.939 177.562 176.600 0.037 0.000 0.973 182 K CA -0.694 55.598 56.287 0.008 0.000 0.898 182 K CB 1.845 34.353 32.500 0.014 0.000 1.057 182 K HN 0.701 nan 8.250 nan 0.000 0.447 183 L N 2.542 123.814 121.223 0.081 0.000 2.021 183 L HA -0.329 4.012 4.340 0.001 0.000 0.215 183 L C 2.435 179.336 176.870 0.052 0.000 1.074 183 L CA 1.933 56.831 54.840 0.097 0.000 0.760 183 L CB -0.343 41.805 42.059 0.148 0.000 0.889 183 L HN 0.701 nan 8.230 nan 0.000 0.433 184 K N -0.978 119.449 120.400 0.044 0.000 2.152 184 K HA -0.218 4.102 4.320 0.001 0.000 0.206 184 K C 1.389 178.003 176.600 0.023 0.000 1.048 184 K CA 1.910 58.212 56.287 0.025 0.000 0.933 184 K CB -0.383 32.135 32.500 0.030 0.000 0.721 184 K HN 0.351 nan 8.250 nan 0.000 0.447 185 D N 1.444 121.860 120.400 0.026 0.000 2.120 185 D HA -0.050 4.590 4.640 0.001 0.000 0.202 185 D C 2.167 178.483 176.300 0.027 0.000 0.972 185 D CA 1.512 55.526 54.000 0.023 0.000 0.837 185 D CB -0.317 40.494 40.800 0.018 0.000 0.989 185 D HN 0.390 nan 8.370 nan 0.000 0.469 186 A N 0.839 123.675 122.820 0.028 0.000 1.933 186 A HA -0.077 4.244 4.320 0.001 0.000 0.218 186 A C 2.033 179.644 177.584 0.046 0.000 1.175 186 A CA 0.899 52.953 52.037 0.027 0.000 0.628 186 A CB -0.575 18.438 19.000 0.022 0.000 0.814 186 A HN 0.214 nan 8.150 nan 0.000 0.444 187 L N 0.762 122.018 121.223 0.055 0.000 2.848 187 L HA 0.056 4.397 4.340 0.001 0.000 0.240 187 L C 2.120 179.024 176.870 0.058 0.000 1.232 187 L CA 0.478 55.370 54.840 0.086 0.000 1.031 187 L CB -0.009 42.093 42.059 0.072 0.000 1.338 187 L HN 0.557 nan 8.230 nan 0.000 0.509 188 S N -0.859 114.870 115.700 0.049 0.000 2.382 188 S HA -0.218 4.253 4.470 0.001 0.000 0.228 188 S C 1.797 176.433 174.600 0.060 0.000 1.027 188 S CA 1.287 59.511 58.200 0.041 0.000 0.991 188 S CB -0.280 62.943 63.200 0.038 0.000 0.823 188 S HN 0.565 nan 8.310 nan 0.000 0.469 189 N N 1.863 120.613 118.700 0.082 0.000 2.025 189 N HA -0.129 4.611 4.740 0.001 0.000 0.194 189 N C 1.806 177.392 175.510 0.126 0.000 1.044 189 N CA 1.985 55.099 53.050 0.106 0.000 0.851 189 N CB -0.502 38.057 38.487 0.121 0.000 1.036 189 N HN 0.596 nan 8.380 nan 0.000 0.422 190 I N 0.826 121.469 120.570 0.121 0.000 2.394 190 I HA -0.185 3.985 4.170 0.001 0.000 0.251 190 I C 2.489 178.656 176.117 0.084 0.000 1.136 190 I CA 0.844 62.182 61.300 0.062 0.000 1.425 190 I CB -0.014 37.881 38.000 -0.175 0.000 1.079 190 I HN 0.135 nan 8.210 nan 0.000 0.425 191 R N 0.377 120.894 120.500 0.028 0.000 2.066 191 R HA -0.156 4.185 4.340 0.001 0.000 0.232 191 R C 2.149 178.504 176.300 0.090 0.000 1.131 191 R CA 1.697 57.803 56.100 0.009 0.000 0.955 191 R CB -0.311 29.943 30.300 -0.077 0.000 0.851 191 R HN 0.452 nan 8.270 nan 0.000 0.432 192 E N 0.421 120.669 120.200 0.081 0.000 2.085 192 E HA -0.199 4.152 4.350 0.001 0.000 0.194 192 E C 2.012 178.678 176.600 0.111 0.000 0.994 192 E CA 1.271 57.717 56.400 0.078 0.000 0.801 192 E CB -0.103 29.637 29.700 0.068 0.000 0.743 192 E HN 0.363 nan 8.360 nan 0.000 0.453 193 A N 0.848 123.773 122.820 0.176 0.000 1.933 193 A HA -0.186 4.135 4.320 0.001 0.000 0.218 193 A C 1.943 179.640 177.584 0.189 0.000 1.175 193 A CA 1.039 53.206 52.037 0.216 0.000 0.628 193 A CB -0.603 18.611 19.000 0.357 0.000 0.814 193 A HN 0.320 nan 8.150 nan 0.000 0.444 194 F N 0.289 120.289 119.950 0.083 0.000 2.051 194 F HA -0.129 4.398 4.527 0.001 0.000 0.296 194 F C 1.864 177.722 175.800 0.098 0.000 1.122 194 F CA 1.579 59.599 58.000 0.034 0.000 1.201 194 F CB -0.659 38.395 39.000 0.089 0.000 0.978 194 F HN 0.183 nan 8.300 nan 0.000 0.472 195 I N 0.939 121.451 120.570 -0.097 0.000 2.264 195 I HA -0.135 4.036 4.170 0.001 0.000 0.248 195 I C 2.519 178.537 176.117 -0.165 0.000 1.111 195 I CA 1.822 62.991 61.300 -0.218 0.000 1.382 195 I CB -1.231 36.737 38.000 -0.053 0.000 1.060 195 I HN 0.260 nan 8.210 nan 0.000 0.418 196 G N -0.728 108.025 108.800 -0.077 0.000 2.443 196 G HA2 -0.014 3.946 3.960 0.001 0.000 0.219 196 G HA3 -0.014 3.946 3.960 0.001 0.000 0.219 196 G C 1.513 176.323 174.900 -0.151 0.000 1.131 196 G CA 0.662 45.717 45.100 -0.076 0.000 0.775 196 G HN 0.808 nan 8.290 nan 0.000 0.547 197 G N -0.027 108.637 108.800 -0.227 0.000 2.184 197 G HA2 -0.306 3.655 3.960 0.001 0.000 0.264 197 G HA3 -0.306 3.655 3.960 0.001 0.000 0.264 197 G C 0.705 175.250 174.900 -0.592 0.000 0.975 197 G CA 0.367 45.165 45.100 -0.503 0.000 0.642 197 G HN 0.503 nan 8.290 nan 0.000 0.536 198 N N 0.588 119.101 118.700 -0.311 0.000 2.843 198 N HA 0.325 5.066 4.740 0.001 0.000 0.284 198 N C -0.224 175.194 175.510 -0.153 0.000 1.274 198 N CA 0.685 53.608 53.050 -0.212 0.000 1.045 198 N CB -0.265 38.172 38.487 -0.084 0.000 1.370 198 N HN 0.764 nan 8.380 nan 0.000 0.525 199 Y N -2.187 117.959 120.300 -0.257 0.000 2.545 199 Y HA 0.551 5.102 4.550 0.001 0.000 0.348 199 Y C -0.462 175.313 175.900 -0.208 0.000 1.002 199 Y CA -1.799 56.134 58.100 -0.279 0.000 1.039 199 Y CB 0.795 38.854 38.460 -0.669 0.000 1.271 199 Y HN -0.209 nan 8.280 nan 0.000 0.467 200 D N 2.361 122.821 120.400 0.099 0.000 2.256 200 D HA 0.160 4.800 4.640 0.001 0.000 0.250 200 D C 1.052 177.486 176.300 0.224 0.000 1.093 200 D CA -0.579 53.474 54.000 0.088 0.000 0.882 200 D CB 1.199 42.048 40.800 0.082 0.000 1.185 200 D HN 0.762 nan 8.370 nan 0.000 0.437 201 I N 0.689 121.369 120.570 0.184 0.000 2.756 201 I HA -0.081 4.089 4.170 0.001 0.000 0.262 201 I C 0.523 176.761 176.117 0.201 0.000 1.225 201 I CA 0.833 62.289 61.300 0.259 0.000 1.472 201 I CB -0.317 37.792 38.000 0.182 0.000 1.094 201 I HN 0.179 nan 8.210 nan 0.000 0.454 202 N N 0.741 119.518 118.700 0.127 0.000 2.353 202 N HA 0.086 4.827 4.740 0.001 0.000 0.185 202 N C 0.246 175.772 175.510 0.027 0.000 1.098 202 N CA -0.101 52.981 53.050 0.054 0.000 0.872 202 N CB 0.255 38.755 38.487 0.022 0.000 0.970 202 N HN 0.211 nan 8.380 nan 0.000 0.467 203 S N 0.530 116.325 115.700 0.159 0.000 2.560 203 S HA 0.015 4.485 4.470 0.001 0.000 0.284 203 S C 0.013 174.692 174.600 0.132 0.000 1.327 203 S CA -0.167 58.153 58.200 0.200 0.000 1.055 203 S CB 0.240 63.656 63.200 0.359 0.000 0.868 203 S HN 0.276 nan 8.310 nan 0.000 0.506 204 H N 0.847 120.004 119.070 0.145 0.000 2.690 204 H HA 0.265 4.822 4.556 0.001 0.000 0.365 204 H C 0.283 175.603 175.328 -0.015 0.000 1.142 204 H CA -0.159 55.921 56.048 0.054 0.000 1.417 204 H CB 0.312 30.099 29.762 0.042 0.000 1.446 204 H HN 0.403 nan 8.280 nan 0.000 0.599 205 L N 4.243 125.426 121.223 -0.067 0.000 2.453 205 L HA 0.204 4.545 4.340 0.001 0.000 0.261 205 L C -1.730 175.159 176.870 0.031 0.000 1.179 205 L CA -1.967 52.664 54.840 -0.348 0.000 0.813 205 L CB 0.160 41.863 42.059 -0.593 0.000 1.110 205 L HN 0.520 nan 8.230 nan 0.000 0.466 206 P HA -0.021 nan 4.420 nan 0.000 0.271 206 P C -0.496 176.985 177.300 0.301 0.000 1.238 206 P CA -0.136 63.080 63.100 0.194 0.000 0.794 206 P CB 0.497 32.321 31.700 0.207 0.000 0.959 207 L N 0.969 122.293 121.223 0.169 0.000 2.452 207 L HA 0.147 4.487 4.340 0.001 0.000 0.267 207 L C 1.255 178.114 176.870 -0.019 0.000 1.188 207 L CA -0.633 54.244 54.840 0.061 0.000 0.821 207 L CB -0.119 41.940 42.059 0.000 0.000 1.102 207 L HN 0.335 nan 8.230 nan 0.000 0.470 208 I N 1.251 121.600 120.570 -0.368 0.000 2.752 208 I HA 0.134 4.305 4.170 0.001 0.000 0.289 208 I C -2.005 173.952 176.117 -0.266 0.000 1.197 208 I CA -1.469 59.447 61.300 -0.641 0.000 1.432 208 I CB -0.186 37.331 38.000 -0.804 0.000 1.359 208 I HN 0.369 nan 8.210 nan 0.000 0.571 209 P HA 0.147 nan 4.420 nan 0.000 0.278 209 P C 0.206 177.446 177.300 -0.101 0.000 1.238 209 P CA -0.226 62.826 63.100 -0.080 0.000 0.794 209 P CB 1.039 32.729 31.700 -0.016 0.000 0.955 210 E N 1.720 121.881 120.200 -0.066 0.000 2.187 210 E HA -0.202 4.149 4.350 0.001 0.000 0.199 210 E C 1.548 178.115 176.600 -0.055 0.000 1.004 210 E CA 1.420 57.783 56.400 -0.060 0.000 0.813 210 E CB -0.149 29.529 29.700 -0.038 0.000 0.736 210 E HN 0.460 nan 8.360 nan 0.000 0.468 211 K N 0.374 120.748 120.400 -0.043 0.000 2.148 211 K HA -0.109 4.212 4.320 0.001 0.000 0.204 211 K C 2.114 178.690 176.600 -0.040 0.000 1.050 211 K CA 0.364 56.633 56.287 -0.030 0.000 0.942 211 K CB -0.422 32.070 32.500 -0.013 0.000 0.724 211 K HN 0.135 nan 8.250 nan 0.000 0.446 212 I N 2.289 122.819 120.570 -0.067 0.000 2.916 212 I HA -0.176 3.995 4.170 0.001 0.000 0.267 212 I C 1.407 177.475 176.117 -0.083 0.000 1.263 212 I CA 1.173 62.425 61.300 -0.081 0.000 1.471 212 I CB -0.174 37.736 38.000 -0.150 0.000 1.089 212 I HN 0.029 nan 8.210 nan 0.000 0.468 213 K N -0.402 119.954 120.400 -0.074 0.000 2.442 213 K HA -0.008 4.313 4.320 0.001 0.000 0.198 213 K C 1.882 178.468 176.600 -0.023 0.000 1.042 213 K CA 1.036 57.293 56.287 -0.050 0.000 0.958 213 K CB -0.147 32.326 32.500 -0.045 0.000 0.766 213 K HN 0.255 nan 8.250 nan 0.000 0.474 214 S N 1.134 116.821 115.700 -0.021 0.000 2.547 214 S HA -0.055 4.416 4.470 0.001 0.000 0.235 214 S C 0.497 175.096 174.600 -0.002 0.000 0.980 214 S CA 0.088 58.283 58.200 -0.009 0.000 0.941 214 S CB -0.147 63.047 63.200 -0.010 0.000 0.763 214 S HN 0.186 nan 8.310 nan 0.000 0.532 215 L N 3.324 124.537 121.223 -0.017 0.000 2.418 215 L HA 0.184 4.525 4.340 0.001 0.000 0.274 215 L C -0.100 176.738 176.870 -0.053 0.000 1.135 215 L CA 0.223 55.049 54.840 -0.024 0.000 0.870 215 L CB 0.092 42.104 42.059 -0.079 0.000 1.154 215 L HN -0.065 nan 8.230 nan 0.000 0.462 216 K N 5.368 125.761 120.400 -0.011 0.000 2.172 216 K HA 0.282 4.603 4.320 0.001 0.000 0.276 216 K C -0.809 175.770 176.600 -0.035 0.000 1.013 216 K CA -0.422 55.879 56.287 0.023 0.000 0.913 216 K CB 0.879 33.416 32.500 0.062 0.000 1.055 216 K HN 0.366 nan 8.250 nan 0.000 0.461 217 F N 1.809 121.777 119.950 0.030 0.000 2.438 217 F HA 0.046 4.574 4.527 0.001 0.000 0.356 217 F C 0.930 176.749 175.800 0.033 0.000 1.099 217 F CA -0.279 57.736 58.000 0.026 0.000 1.185 217 F CB 0.843 39.853 39.000 0.016 0.000 1.115 217 F HN 0.457 nan 8.300 nan 0.000 0.526 218 E N 2.827 123.146 120.200 0.198 0.000 2.194 218 E HA 0.550 4.900 4.350 0.001 0.000 0.284 218 E C 0.215 176.905 176.600 0.149 0.000 1.035 218 E CA 0.295 56.780 56.400 0.142 0.000 0.836 218 E CB 0.611 30.372 29.700 0.100 0.000 1.070 218 E HN 0.814 nan 8.360 nan 0.000 0.401 219 G N 3.913 112.782 108.800 0.116 0.000 2.434 219 G HA2 -0.115 3.846 3.960 0.001 0.000 0.671 219 G HA3 -0.115 3.846 3.960 0.001 0.000 0.671 219 G C -1.368 173.579 174.900 0.078 0.000 1.280 219 G CA -0.610 44.546 45.100 0.094 0.000 0.975 219 G HN 0.538 nan 8.290 nan 0.000 0.510 220 D N 0.249 120.690 120.400 0.069 0.000 2.280 220 D HA 0.434 5.074 4.640 0.001 0.000 0.243 220 D C 0.294 176.600 176.300 0.011 0.000 1.129 220 D CA -0.036 53.999 54.000 0.059 0.000 0.848 220 D CB 1.764 42.634 40.800 0.117 0.000 1.107 220 D HN 0.374 nan 8.370 nan 0.000 0.471 221 V N 4.369 124.244 119.914 -0.065 0.000 2.320 221 V HA 0.072 4.193 4.120 0.001 0.000 0.265 221 V C 0.264 176.301 176.094 -0.095 0.000 1.048 221 V CA -0.835 61.352 62.300 -0.188 0.000 0.865 221 V CB -0.151 31.440 31.823 -0.386 0.000 1.043 221 V HN 0.374 nan 8.190 nan 0.000 0.474 222 F N 5.734 125.583 119.950 -0.169 0.000 2.546 222 F HA 0.208 4.736 4.527 0.001 0.000 0.388 222 F C 0.796 176.545 175.800 -0.086 0.000 1.051 222 F CA 0.718 58.653 58.000 -0.108 0.000 1.130 222 F CB 0.101 39.008 39.000 -0.155 0.000 1.044 222 F HN 0.578 nan 8.300 nan 0.000 0.553 223 N N 7.437 125.795 118.700 -0.570 0.000 2.635 223 N HA 0.195 4.935 4.740 0.001 0.000 0.252 223 N C -2.186 173.117 175.510 -0.344 0.000 1.589 223 N CA -0.949 51.898 53.050 -0.339 0.000 0.828 223 N CB 0.370 38.742 38.487 -0.192 0.000 1.403 223 N HN 0.274 nan 8.380 nan 0.000 0.518 224 P HA 0.062 nan 4.420 nan 0.000 0.237 224 P C 0.169 177.381 177.300 -0.145 0.000 1.178 224 P CA 0.814 63.740 63.100 -0.291 0.000 0.766 224 P CB 0.587 32.100 31.700 -0.311 0.000 0.876 225 E N -0.505 119.627 120.200 -0.114 0.000 2.481 225 E HA 0.182 4.533 4.350 0.001 0.000 0.198 225 E C 1.195 177.760 176.600 -0.059 0.000 1.027 225 E CA 0.249 56.612 56.400 -0.062 0.000 0.900 225 E CB -0.369 29.313 29.700 -0.031 0.000 0.993 225 E HN 0.252 nan 8.360 nan 0.000 0.482 226 G N 2.929 111.681 108.800 -0.079 0.000 2.314 226 G HA2 -0.356 3.605 3.960 0.001 0.000 0.292 226 G HA3 -0.356 3.605 3.960 0.001 0.000 0.292 226 G C 0.074 174.946 174.900 -0.047 0.000 1.059 226 G CA 0.372 45.434 45.100 -0.064 0.000 0.982 226 G HN 0.182 nan 8.290 nan 0.000 0.505 227 R N -0.153 120.319 120.500 -0.047 0.000 2.774 227 R HA 0.333 4.674 4.340 0.001 0.000 0.269 227 R C 0.102 176.384 176.300 -0.029 0.000 1.068 227 R CA -0.505 55.576 56.100 -0.031 0.000 1.180 227 R CB 0.439 30.725 30.300 -0.023 0.000 1.077 227 R HN 0.241 nan 8.270 nan 0.000 0.513 228 D N 1.166 121.556 120.400 -0.017 0.000 2.372 228 D HA 0.012 4.653 4.640 0.001 0.000 0.243 228 D C 1.371 177.675 176.300 0.006 0.000 1.121 228 D CA -0.009 53.986 54.000 -0.008 0.000 0.898 228 D CB 0.804 41.599 40.800 -0.008 0.000 1.202 228 D HN 0.350 nan 8.370 nan 0.000 0.428 229 L N 0.849 122.092 121.223 0.033 0.000 2.023 229 L HA -0.008 4.333 4.340 0.001 0.000 0.205 229 L C 0.839 177.807 176.870 0.163 0.000 1.073 229 L CA 0.838 55.736 54.840 0.095 0.000 0.745 229 L CB -0.128 42.042 42.059 0.185 0.000 0.900 229 L HN 0.295 nan 8.230 nan 0.000 0.435 230 I N 0.756 121.385 120.570 0.098 0.000 2.405 230 I HA 0.116 4.287 4.170 0.001 0.000 0.280 230 I C 0.821 176.920 176.117 -0.031 0.000 1.027 230 I CA 0.231 61.556 61.300 0.041 0.000 1.161 230 I CB 0.895 38.885 38.000 -0.016 0.000 1.300 230 I HN 0.134 nan 8.210 nan 0.000 0.463 231 T N 0.037 114.573 114.554 -0.030 0.000 3.004 231 T HA 0.282 4.633 4.350 0.001 0.000 0.266 231 T C 0.242 174.890 174.700 -0.086 0.000 0.986 231 T CA -0.021 62.046 62.100 -0.055 0.000 0.902 231 T CB 0.805 69.661 68.868 -0.020 0.000 1.118 231 T HN 0.424 nan 8.240 nan 0.000 0.522 232 D N -1.692 118.653 120.400 -0.092 0.000 2.755 232 D HA 0.220 4.861 4.640 0.001 0.000 0.277 232 D C -0.779 175.490 176.300 -0.052 0.000 1.261 232 D CA -0.767 53.191 54.000 -0.070 0.000 0.759 232 D CB 0.140 41.047 40.800 0.179 0.000 1.279 232 D HN 0.023 nan 8.370 nan 0.000 0.420 233 W N 0.714 122.073 121.300 0.098 0.000 2.364 233 W HA -0.139 4.522 4.660 0.001 0.000 0.281 233 W C 1.986 178.403 176.519 -0.170 0.000 1.219 233 W CA 1.181 58.484 57.345 -0.070 0.000 1.220 233 W CB -0.000 29.384 29.460 -0.127 0.000 1.127 233 W HN 0.479 nan 8.180 nan 0.000 0.556 234 D N -0.168 120.213 120.400 -0.031 0.000 2.117 234 D HA -0.222 4.419 4.640 0.001 0.000 0.197 234 D C 1.316 177.629 176.300 0.021 0.000 0.987 234 D CA 1.842 55.765 54.000 -0.130 0.000 0.829 234 D CB -1.096 39.601 40.800 -0.171 0.000 0.961 234 D HN 0.107 nan 8.370 nan 0.000 0.460 235 D N 0.483 120.932 120.400 0.081 0.000 2.117 235 D HA -0.099 4.542 4.640 0.001 0.000 0.197 235 D C 2.369 178.685 176.300 0.027 0.000 0.987 235 D CA 0.760 54.848 54.000 0.146 0.000 0.829 235 D CB -0.179 40.712 40.800 0.152 0.000 0.961 235 D HN 0.180 nan 8.370 nan 0.000 0.460 236 V N 1.666 121.562 119.914 -0.031 0.000 2.358 236 V HA -0.196 3.925 4.120 0.001 0.000 0.246 236 V C 2.516 178.562 176.094 -0.080 0.000 1.047 236 V CA 0.902 63.152 62.300 -0.083 0.000 1.035 236 V CB -0.176 31.639 31.823 -0.012 0.000 0.658 236 V HN 0.179 nan 8.190 nan 0.000 0.452 237 I N -0.487 120.074 120.570 -0.015 0.000 2.226 237 I HA -0.210 3.960 4.170 0.001 0.000 0.245 237 I C 2.414 178.499 176.117 -0.052 0.000 1.100 237 I CA 1.648 62.925 61.300 -0.038 0.000 1.374 237 I CB -0.903 37.077 38.000 -0.032 0.000 1.057 237 I HN 0.326 nan 8.210 nan 0.000 0.413 238 L N 1.319 122.537 121.223 -0.008 0.000 2.046 238 L HA -0.136 4.205 4.340 0.001 0.000 0.208 238 L C 2.600 179.462 176.870 -0.013 0.000 1.077 238 L CA 2.065 56.950 54.840 0.075 0.000 0.747 238 L CB -0.684 41.513 42.059 0.229 0.000 0.896 238 L HN 0.186 nan 8.230 nan 0.000 0.432 239 A N -0.764 121.810 122.820 -0.410 0.000 1.902 239 A HA -0.157 4.164 4.320 0.001 0.000 0.217 239 A C 2.243 179.604 177.584 -0.372 0.000 1.181 239 A CA 1.865 53.364 52.037 -0.896 0.000 0.623 239 A CB -0.810 17.427 19.000 -1.272 0.000 0.818 239 A HN 0.476 nan 8.150 nan 0.000 0.443 240 L N -0.731 120.332 121.223 -0.267 0.000 2.017 240 L HA -0.123 4.218 4.340 0.001 0.000 0.208 240 L C 2.860 179.646 176.870 -0.139 0.000 1.073 240 L CA 1.142 55.849 54.840 -0.222 0.000 0.745 240 L CB -0.896 41.043 42.059 -0.201 0.000 0.894 240 L HN 0.484 nan 8.230 nan 0.000 0.432 241 G N -0.244 108.507 108.800 -0.082 0.000 2.450 241 G HA2 -0.310 3.650 3.960 0.001 0.000 0.220 241 G HA3 -0.310 3.650 3.960 0.001 0.000 0.220 241 G C 1.795 176.695 174.900 0.001 0.000 1.130 241 G CA 1.125 46.209 45.100 -0.027 0.000 0.760 241 G HN 0.521 nan 8.290 nan 0.000 0.557 242 S N -0.124 115.585 115.700 0.014 0.000 2.383 242 S HA -0.093 4.378 4.470 0.001 0.000 0.227 242 S C 2.175 176.800 174.600 0.042 0.000 1.026 242 S CA 1.382 59.621 58.200 0.065 0.000 0.981 242 S CB -0.226 63.070 63.200 0.160 0.000 0.818 242 S HN 0.363 nan 8.310 nan 0.000 0.472 243 Q N 1.085 120.886 119.800 0.001 0.000 2.046 243 Q HA 0.056 4.397 4.340 0.001 0.000 0.200 243 Q C 2.605 178.613 176.000 0.014 0.000 0.975 243 Q CA 1.306 57.118 55.803 0.014 0.000 0.836 243 Q CB -1.039 27.687 28.738 -0.019 0.000 0.896 243 Q HN 0.530 nan 8.270 nan 0.000 0.428 244 V N 0.629 120.535 119.914 -0.014 0.000 2.332 244 V HA -0.296 3.825 4.120 0.001 0.000 0.248 244 V C 2.522 178.635 176.094 0.033 0.000 1.055 244 V CA 1.693 63.994 62.300 0.002 0.000 1.038 244 V CB -0.670 31.147 31.823 -0.011 0.000 0.651 244 V HN 0.440 nan 8.190 nan 0.000 0.450 245 C N -0.210 119.112 119.300 0.037 0.000 2.446 245 C HA -0.123 4.338 4.460 0.001 0.000 0.277 245 C C 2.897 177.926 174.990 0.064 0.000 1.275 245 C CA 1.516 60.567 59.018 0.055 0.000 1.727 245 C CB -0.679 27.090 27.740 0.050 0.000 2.010 245 C HN 0.586 nan 8.230 nan 0.000 0.486 246 K N 0.985 121.420 120.400 0.057 0.000 2.063 246 K HA -0.028 4.293 4.320 0.001 0.000 0.208 246 K C 1.980 178.612 176.600 0.052 0.000 1.048 246 K CA 2.136 58.457 56.287 0.056 0.000 0.928 246 K CB -0.967 31.567 32.500 0.057 0.000 0.713 246 K HN 0.481 nan 8.250 nan 0.000 0.442 247 G N 0.674 109.504 108.800 0.050 0.000 2.440 247 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 247 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 247 G C 1.614 176.539 174.900 0.041 0.000 1.154 247 G CA 1.165 46.291 45.100 0.043 0.000 0.767 247 G HN 0.342 nan 8.290 nan 0.000 0.552 248 I N 0.049 120.655 120.570 0.060 0.000 2.179 248 I HA -0.142 4.029 4.170 0.001 0.000 0.242 248 I C 3.034 179.187 176.117 0.059 0.000 1.088 248 I CA 1.025 62.370 61.300 0.075 0.000 1.357 248 I CB -0.159 37.932 38.000 0.153 0.000 1.051 248 I HN 0.077 nan 8.210 nan 0.000 0.409 249 R N 0.365 120.917 120.500 0.085 0.000 2.148 249 R HA -0.150 4.191 4.340 0.001 0.000 0.227 249 R C 1.705 178.026 176.300 0.035 0.000 1.103 249 R CA 1.239 57.385 56.100 0.078 0.000 0.983 249 R CB -0.283 30.067 30.300 0.083 0.000 0.874 249 R HN 0.334 nan 8.270 nan 0.000 0.451 250 D N -0.182 120.235 120.400 0.027 0.000 2.183 250 D HA -0.046 4.595 4.640 0.001 0.000 0.203 250 D C 1.747 178.043 176.300 -0.007 0.000 0.969 250 D CA 1.121 55.129 54.000 0.013 0.000 0.842 250 D CB 0.014 40.825 40.800 0.018 0.000 0.957 250 D HN 0.029 nan 8.370 nan 0.000 0.484 251 S N 0.402 116.092 115.700 -0.017 0.000 2.402 251 S HA -0.067 4.403 4.470 0.001 0.000 0.229 251 S C 2.009 176.567 174.600 -0.070 0.000 1.021 251 S CA 0.341 58.516 58.200 -0.042 0.000 0.974 251 S CB 0.106 63.277 63.200 -0.048 0.000 0.800 251 S HN 0.230 nan 8.310 nan 0.000 0.484 252 I N 1.910 122.429 120.570 -0.086 0.000 2.226 252 I HA -0.135 4.035 4.170 0.001 0.000 0.245 252 I C 2.395 178.489 176.117 -0.039 0.000 1.100 252 I CA 1.434 62.682 61.300 -0.087 0.000 1.374 252 I CB -0.937 37.013 38.000 -0.083 0.000 1.057 252 I HN 0.294 nan 8.210 nan 0.000 0.413 253 K N 0.551 120.940 120.400 -0.019 0.000 2.097 253 K HA -0.174 4.146 4.320 0.001 0.000 0.205 253 K C 1.621 178.191 176.600 -0.050 0.000 1.050 253 K CA 1.400 57.674 56.287 -0.021 0.000 0.938 253 K CB 0.152 32.652 32.500 -0.001 0.000 0.718 253 K HN 0.253 nan 8.250 nan 0.000 0.442 254 D N 0.279 120.652 120.400 -0.045 0.000 2.149 254 D HA -0.056 4.585 4.640 0.001 0.000 0.206 254 D C 1.927 178.190 176.300 -0.063 0.000 0.967 254 D CA 0.914 54.886 54.000 -0.047 0.000 0.848 254 D CB -0.018 40.763 40.800 -0.031 0.000 0.998 254 D HN 0.200 nan 8.370 nan 0.000 0.474 255 I N 0.302 120.830 120.570 -0.068 0.000 2.162 255 I HA -0.164 4.007 4.170 0.001 0.000 0.238 255 I C 2.095 178.148 176.117 -0.108 0.000 1.076 255 I CA 0.993 62.249 61.300 -0.073 0.000 1.353 255 I CB 0.008 37.969 38.000 -0.065 0.000 1.063 255 I HN -0.080 nan 8.210 nan 0.000 0.408 256 L N -0.555 120.578 121.223 -0.150 0.000 2.515 256 L HA 0.325 4.666 4.340 0.001 0.000 0.223 256 L C 1.556 178.128 176.870 -0.496 0.000 1.079 256 L CA 0.594 55.257 54.840 -0.294 0.000 0.857 256 L CB 0.009 41.925 42.059 -0.238 0.000 1.050 256 L HN 0.476 nan 8.230 nan 0.000 0.476 257 G N -0.199 108.419 108.800 -0.302 0.000 2.143 257 G HA2 -0.312 3.649 3.960 0.001 0.000 0.249 257 G HA3 -0.312 3.649 3.960 0.001 0.000 0.249 257 G C -0.018 174.769 174.900 -0.190 0.000 0.981 257 G CA -0.238 44.718 45.100 -0.240 0.000 0.665 257 G HN 0.339 nan 8.290 nan 0.000 0.528 258 Y N 1.868 122.194 120.300 0.044 0.000 2.316 258 Y HA 0.459 5.010 4.550 0.001 0.000 0.331 258 Y C 1.541 177.472 175.900 0.052 0.000 1.083 258 Y CA -0.148 57.999 58.100 0.078 0.000 1.206 258 Y CB 1.001 39.545 38.460 0.140 0.000 1.195 258 Y HN 0.246 nan 8.280 nan 0.000 0.497 259 T N -0.351 114.333 114.554 0.216 0.000 2.904 259 T HA 0.553 4.904 4.350 0.001 0.000 0.290 259 T C 0.008 174.770 174.700 0.103 0.000 1.018 259 T CA -0.752 61.414 62.100 0.109 0.000 1.075 259 T CB 1.311 70.206 68.868 0.044 0.000 0.986 259 T HN 0.688 nan 8.240 nan 0.000 0.523 260 T N -1.195 113.394 114.554 0.058 0.000 2.903 260 T HA 0.691 5.041 4.350 0.001 0.000 0.299 260 T C -0.369 174.338 174.700 0.010 0.000 1.093 260 T CA -0.942 61.183 62.100 0.042 0.000 1.002 260 T CB 1.581 70.492 68.868 0.072 0.000 1.127 260 T HN 0.981 nan 8.240 nan 0.000 0.488 261 S N 0.167 115.867 115.700 -0.000 0.000 2.578 261 S HA 0.803 5.274 4.470 0.001 0.000 0.301 261 S C -0.468 174.142 174.600 0.017 0.000 1.091 261 S CA -0.915 57.292 58.200 0.011 0.000 1.032 261 S CB 1.325 64.535 63.200 0.017 0.000 1.064 261 S HN 1.229 nan 8.310 nan 0.000 0.508 262 C N 1.419 120.743 119.300 0.040 0.000 2.783 262 C HA 0.887 5.348 4.460 0.001 0.000 0.312 262 C C 0.094 175.117 174.990 0.056 0.000 1.182 262 C CA 0.107 59.145 59.018 0.032 0.000 1.432 262 C CB 0.678 28.435 27.740 0.027 0.000 1.933 262 C HN 1.271 nan 8.230 nan 0.000 0.473 263 G N 4.586 113.419 108.800 0.056 0.000 2.530 263 G HA2 0.689 4.649 3.960 0.001 0.000 0.316 263 G HA3 0.689 4.649 3.960 0.001 0.000 0.316 263 G C -1.705 173.207 174.900 0.020 0.000 1.298 263 G CA -0.375 44.743 45.100 0.031 0.000 0.948 263 G HN 0.813 nan 8.290 nan 0.000 0.486 264 L N 2.320 123.535 121.223 -0.012 0.000 2.333 264 L HA 0.765 5.106 4.340 0.001 0.000 0.280 264 L C 0.254 177.101 176.870 -0.039 0.000 1.004 264 L CA -0.442 54.400 54.840 0.004 0.000 0.820 264 L CB 2.172 44.256 42.059 0.041 0.000 1.247 264 L HN 0.798 nan 8.230 nan 0.000 0.416 265 S N -0.513 115.177 115.700 -0.018 0.000 2.636 265 S HA 0.235 4.705 4.470 0.001 0.000 0.268 265 S C 0.371 174.967 174.600 -0.006 0.000 1.159 265 S CA -0.085 58.092 58.200 -0.037 0.000 0.815 265 S CB 1.207 64.355 63.200 -0.086 0.000 1.130 265 S HN 0.500 nan 8.310 nan 0.000 0.471 266 S N -0.029 115.667 115.700 -0.007 0.000 2.555 266 S HA 0.271 4.741 4.470 0.001 0.000 0.230 266 S C 0.856 175.456 174.600 0.001 0.000 0.978 266 S CA 0.714 58.913 58.200 -0.002 0.000 0.934 266 S CB -1.045 62.157 63.200 0.003 0.000 0.766 266 S HN 1.610 nan 8.310 nan 0.000 0.533 267 T N -2.228 112.326 114.554 0.001 0.000 2.900 267 T HA 0.506 4.857 4.350 0.001 0.000 0.303 267 T C 0.195 174.890 174.700 -0.007 0.000 1.142 267 T CA -1.050 61.045 62.100 -0.009 0.000 1.007 267 T CB 1.875 70.742 68.868 -0.001 0.000 1.156 267 T HN -0.100 nan 8.240 nan 0.000 0.490 268 K N 0.823 121.174 120.400 -0.081 0.000 2.074 268 K HA -0.147 4.174 4.320 0.001 0.000 0.209 268 K C 2.155 178.781 176.600 0.043 0.000 1.048 268 K CA 1.677 57.874 56.287 -0.150 0.000 0.926 268 K CB -0.172 32.021 32.500 -0.511 0.000 0.713 268 K HN 0.531 nan 8.250 nan 0.000 0.444 269 N N 0.326 119.063 118.700 0.063 0.000 2.142 269 N HA -0.128 4.612 4.740 0.001 0.000 0.186 269 N C 1.826 177.419 175.510 0.138 0.000 1.023 269 N CA 1.255 54.399 53.050 0.156 0.000 0.852 269 N CB 0.083 38.661 38.487 0.151 0.000 0.998 269 N HN -0.030 nan 8.380 nan 0.000 0.424 270 V N 1.038 121.009 119.914 0.095 0.000 2.358 270 V HA -0.230 3.890 4.120 0.001 0.000 0.246 270 V C 2.617 178.701 176.094 -0.016 0.000 1.047 270 V CA 1.058 63.388 62.300 0.050 0.000 1.035 270 V CB -0.689 31.135 31.823 0.001 0.000 0.658 270 V HN 0.374 nan 8.190 nan 0.000 0.452 271 C N -0.067 119.242 119.300 0.014 0.000 2.385 271 C HA -0.265 4.196 4.460 0.001 0.000 0.275 271 C C 2.844 177.819 174.990 -0.024 0.000 1.207 271 C CA 1.955 60.998 59.018 0.042 0.000 1.760 271 C CB -0.929 26.926 27.740 0.192 0.000 2.051 271 C HN 0.586 nan 8.230 nan 0.000 0.467 272 K N 0.122 120.445 120.400 -0.128 0.000 2.097 272 K HA -0.053 4.268 4.320 0.001 0.000 0.205 272 K C 1.856 178.314 176.600 -0.237 0.000 1.050 272 K CA 1.067 57.052 56.287 -0.503 0.000 0.938 272 K CB -0.157 31.980 32.500 -0.606 0.000 0.718 272 K HN 0.490 nan 8.250 nan 0.000 0.442 273 L N 0.221 121.375 121.223 -0.115 0.000 2.083 273 L HA -0.127 4.214 4.340 0.001 0.000 0.209 273 L C 2.563 179.555 176.870 0.203 0.000 1.083 273 L CA 1.187 55.968 54.840 -0.098 0.000 0.752 273 L CB -0.554 41.175 42.059 -0.550 0.000 0.899 273 L HN 0.210 nan 8.230 nan 0.000 0.433 274 A N 0.328 123.249 122.820 0.169 0.000 1.969 274 A HA -0.181 4.139 4.320 0.001 0.000 0.218 274 A C 2.541 180.234 177.584 0.183 0.000 1.169 274 A CA 1.808 53.941 52.037 0.160 0.000 0.635 274 A CB -0.581 18.335 19.000 -0.140 0.000 0.810 274 A HN 0.520 nan 8.150 nan 0.000 0.445 275 S N -0.118 115.653 115.700 0.118 0.000 2.406 275 S HA -0.130 4.341 4.470 0.001 0.000 0.228 275 S C 1.605 176.290 174.600 0.141 0.000 1.020 275 S CA 1.381 59.662 58.200 0.135 0.000 0.965 275 S CB -0.555 62.775 63.200 0.217 0.000 0.798 275 S HN 0.559 nan 8.310 nan 0.000 0.488 276 N N 0.167 118.955 118.700 0.146 0.000 2.446 276 N HA 0.051 4.792 4.740 0.001 0.000 0.179 276 N C 1.285 176.920 175.510 0.209 0.000 1.054 276 N CA 0.409 53.548 53.050 0.149 0.000 0.905 276 N CB -0.441 38.117 38.487 0.120 0.000 0.973 276 N HN 0.559 nan 8.380 nan 0.000 0.448 277 Y N 0.593 120.994 120.300 0.168 0.000 2.181 277 Y HA 0.015 4.566 4.550 0.001 0.000 0.288 277 Y C 0.379 176.341 175.900 0.104 0.000 1.146 277 Y CA 1.172 59.375 58.100 0.171 0.000 1.164 277 Y CB 0.208 38.847 38.460 0.298 0.000 0.982 277 Y HN -0.162 nan 8.280 nan 0.000 0.515 278 K N 1.301 121.776 120.400 0.126 0.000 2.578 278 K HA 0.370 4.691 4.320 0.001 0.000 0.250 278 K C -1.632 174.978 176.600 0.016 0.000 0.955 278 K CA -0.609 55.678 56.287 -0.000 0.000 0.825 278 K CB 1.128 33.671 32.500 0.071 0.000 1.151 278 K HN -0.026 nan 8.250 nan 0.000 0.432 279 K N 3.440 123.820 120.400 -0.034 0.000 2.435 279 K HA 0.526 4.847 4.320 0.001 0.000 0.251 279 K C -2.380 174.077 176.600 -0.238 0.000 0.954 279 K CA -1.722 54.504 56.287 -0.101 0.000 0.820 279 K CB 1.952 34.439 32.500 -0.021 0.000 1.292 279 K HN 0.438 nan 8.250 nan 0.000 0.436 280 P HA 0.181 nan 4.420 nan 0.000 0.321 280 P C -0.808 176.371 177.300 -0.201 0.000 1.304 280 P CA -0.290 62.554 63.100 -0.428 0.000 0.759 280 P CB 0.193 31.425 31.700 -0.779 0.000 1.385 281 D N -1.548 118.772 120.400 -0.133 0.000 2.755 281 D HA -0.094 4.547 4.640 0.001 0.000 0.227 281 D C -0.905 175.374 176.300 -0.034 0.000 1.211 281 D CA 1.133 55.096 54.000 -0.060 0.000 0.663 281 D CB -1.344 39.420 40.800 -0.060 0.000 0.983 281 D HN 0.679 nan 8.370 nan 0.000 0.407 282 A N 1.465 124.277 122.820 -0.014 0.000 2.587 282 A HA 0.757 5.078 4.320 0.001 0.000 0.293 282 A C -0.941 176.671 177.584 0.046 0.000 1.087 282 A CA -0.616 51.432 52.037 0.018 0.000 0.692 282 A CB 1.846 20.857 19.000 0.018 0.000 1.291 282 A HN 0.201 nan 8.150 nan 0.000 0.407 283 Q N 0.512 120.352 119.800 0.066 0.000 2.263 283 Q HA 0.587 4.928 4.340 0.001 0.000 0.266 283 Q C -1.601 174.451 176.000 0.088 0.000 1.002 283 Q CA -0.291 55.556 55.803 0.072 0.000 0.790 283 Q CB 1.940 30.717 28.738 0.065 0.000 1.272 283 Q HN 0.720 nan 8.270 nan 0.000 0.435 284 T N 4.605 119.210 114.554 0.085 0.000 2.792 284 T HA 0.562 4.913 4.350 0.001 0.000 0.280 284 T C -0.293 174.393 174.700 -0.024 0.000 0.990 284 T CA -0.404 61.737 62.100 0.069 0.000 0.960 284 T CB 0.614 69.558 68.868 0.127 0.000 0.939 284 T HN 0.483 nan 8.240 nan 0.000 0.439 285 I N 2.660 123.195 120.570 -0.058 0.000 2.404 285 I HA 0.491 4.662 4.170 0.001 0.000 0.293 285 I C -0.568 175.425 176.117 -0.208 0.000 0.992 285 I CA -1.124 60.110 61.300 -0.110 0.000 1.149 285 I CB 1.832 39.774 38.000 -0.096 0.000 1.315 285 I HN 0.282 nan 8.210 nan 0.000 0.446 286 V N 6.207 125.962 119.914 -0.265 0.000 2.326 286 V HA 0.291 4.411 4.120 0.001 0.000 0.281 286 V C 0.052 176.047 176.094 -0.165 0.000 1.015 286 V CA -0.968 61.138 62.300 -0.324 0.000 0.823 286 V CB 0.989 32.399 31.823 -0.689 0.000 1.009 286 V HN 0.649 nan 8.190 nan 0.000 0.436 287 K N 2.820 123.157 120.400 -0.105 0.000 2.295 287 K HA 0.206 4.527 4.320 0.001 0.000 0.270 287 K C 1.121 177.724 176.600 0.005 0.000 1.011 287 K CA 0.034 56.302 56.287 -0.032 0.000 0.953 287 K CB 0.711 33.194 32.500 -0.029 0.000 0.956 287 K HN 0.588 nan 8.250 nan 0.000 0.477 288 N N 1.419 120.144 118.700 0.042 0.000 2.091 288 N HA -0.221 4.519 4.740 0.001 0.000 0.193 288 N C 0.566 176.117 175.510 0.067 0.000 1.021 288 N CA 1.420 54.509 53.050 0.066 0.000 0.862 288 N CB 0.001 38.559 38.487 0.118 0.000 1.018 288 N HN 0.505 nan 8.380 nan 0.000 0.429 289 D N -0.371 120.067 120.400 0.064 0.000 2.312 289 D HA -0.003 4.637 4.640 0.001 0.000 0.211 289 D C 0.843 177.181 176.300 0.062 0.000 0.964 289 D CA 0.624 54.657 54.000 0.055 0.000 0.877 289 D CB -0.112 40.713 40.800 0.042 0.000 0.924 289 D HN 0.396 nan 8.370 nan 0.000 0.515 290 C N 0.126 119.469 119.300 0.072 0.000 2.855 290 C HA 0.288 4.749 4.460 0.001 0.000 0.279 290 C C 2.487 177.581 174.990 0.174 0.000 1.270 290 C CA -0.565 58.532 59.018 0.133 0.000 1.702 290 C CB -1.027 26.806 27.740 0.154 0.000 1.949 290 C HN 0.319 nan 8.230 nan 0.000 0.618 291 L N 0.492 121.783 121.223 0.113 0.000 2.012 291 L HA -0.197 4.143 4.340 0.001 0.000 0.210 291 L C 2.514 179.491 176.870 0.178 0.000 1.073 291 L CA 1.740 56.656 54.840 0.127 0.000 0.748 291 L CB -0.503 41.607 42.059 0.085 0.000 0.891 291 L HN 0.384 nan 8.230 nan 0.000 0.431 292 L N -0.825 120.481 121.223 0.138 0.000 2.056 292 L HA -0.187 4.154 4.340 0.001 0.000 0.207 292 L C 2.330 179.294 176.870 0.157 0.000 1.078 292 L CA 0.939 55.852 54.840 0.123 0.000 0.749 292 L CB -0.851 41.256 42.059 0.081 0.000 0.901 292 L HN 0.301 nan 8.230 nan 0.000 0.433 293 D N 0.347 120.869 120.400 0.202 0.000 2.106 293 D HA -0.264 4.377 4.640 0.001 0.000 0.191 293 D C 1.917 178.459 176.300 0.402 0.000 0.997 293 D CA 1.532 55.706 54.000 0.289 0.000 0.834 293 D CB -0.435 40.561 40.800 0.327 0.000 0.956 293 D HN 0.213 nan 8.370 nan 0.000 0.448 294 F N 0.918 120.979 119.950 0.185 0.000 2.102 294 F HA -0.150 4.378 4.527 0.001 0.000 0.298 294 F C 2.065 177.862 175.800 -0.006 0.000 1.105 294 F CA 0.789 58.622 58.000 -0.279 0.000 1.239 294 F CB -0.177 38.526 39.000 -0.494 0.000 0.991 294 F HN -0.139 nan 8.300 nan 0.000 0.474 295 L N 0.326 121.589 121.223 0.066 0.000 2.083 295 L HA -0.185 4.156 4.340 0.001 0.000 0.209 295 L C 1.500 178.414 176.870 0.073 0.000 1.083 295 L CA 1.737 56.606 54.840 0.048 0.000 0.752 295 L CB -1.170 40.956 42.059 0.111 0.000 0.899 295 L HN 0.120 nan 8.230 nan 0.000 0.433 296 D N -2.152 118.287 120.400 0.065 0.000 2.340 296 D HA 0.008 4.648 4.640 0.001 0.000 0.217 296 D C 2.120 178.434 176.300 0.022 0.000 1.081 296 D CA 0.543 54.572 54.000 0.048 0.000 0.842 296 D CB -0.221 40.617 40.800 0.063 0.000 0.934 296 D HN 0.460 nan 8.370 nan 0.000 0.511 297 C N -0.894 118.404 119.300 -0.004 0.000 2.409 297 C HA 0.264 4.725 4.460 0.001 0.000 0.288 297 C C 1.938 176.896 174.990 -0.053 0.000 1.395 297 C CA 0.641 59.680 59.018 0.035 0.000 1.792 297 C CB -0.836 26.956 27.740 0.086 0.000 1.847 297 C HN 0.407 nan 8.230 nan 0.000 0.534 298 G N 0.072 108.786 108.800 -0.144 0.000 2.380 298 G HA2 -0.168 3.793 3.960 0.001 0.000 0.197 298 G HA3 -0.168 3.793 3.960 0.001 0.000 0.197 298 G C 0.831 175.589 174.900 -0.238 0.000 1.001 298 G CA 0.198 45.215 45.100 -0.138 0.000 0.668 298 G HN 0.504 nan 8.290 nan 0.000 0.483 299 K N -0.280 119.834 120.400 -0.477 0.000 2.393 299 K HA 0.390 4.711 4.320 0.001 0.000 0.193 299 K C -0.071 176.152 176.600 -0.627 0.000 1.026 299 K CA 0.144 56.067 56.287 -0.605 0.000 1.064 299 K CB 0.210 32.245 32.500 -0.776 0.000 0.833 299 K HN 0.383 nan 8.250 nan 0.000 0.521 300 F N 1.153 120.988 119.950 -0.193 0.000 2.508 300 F HA 0.322 4.850 4.527 0.002 0.000 0.325 300 F C 0.536 176.209 175.800 -0.210 0.000 1.090 300 F CA -1.279 56.571 58.000 -0.250 0.000 0.945 300 F CB 1.574 40.347 39.000 -0.379 0.000 1.156 300 F HN -0.225 nan 8.300 nan 0.000 0.463 301 E N 1.496 121.687 120.200 -0.015 0.000 2.355 301 E HA 0.285 4.635 4.350 0.001 0.000 0.261 301 E C 0.956 177.462 176.600 -0.157 0.000 0.943 301 E CA -0.775 55.592 56.400 -0.056 0.000 0.806 301 E CB 2.089 31.768 29.700 -0.034 0.000 1.286 301 E HN 0.688 nan 8.360 nan 0.000 0.424 302 I N 1.119 121.664 120.570 -0.041 0.000 2.315 302 I HA -0.305 3.866 4.170 0.001 0.000 0.251 302 I C 1.747 177.922 176.117 0.097 0.000 1.125 302 I CA 2.188 63.541 61.300 0.088 0.000 1.392 302 I CB 0.073 38.174 38.000 0.168 0.000 1.065 302 I HN 0.558 nan 8.210 nan 0.000 0.424 303 T N -3.431 111.135 114.554 0.020 0.000 3.088 303 T HA 0.024 4.375 4.350 0.001 0.000 0.259 303 T C 1.725 176.441 174.700 0.028 0.000 1.122 303 T CA 0.888 63.014 62.100 0.043 0.000 1.095 303 T CB -0.129 68.748 68.868 0.014 0.000 0.930 303 T HN 0.231 nan 8.240 nan 0.000 0.508 304 S N 0.618 116.272 115.700 -0.078 0.000 2.474 304 S HA 0.228 4.699 4.470 0.001 0.000 0.235 304 S C 0.372 174.936 174.600 -0.061 0.000 0.997 304 S CA 0.084 58.234 58.200 -0.083 0.000 0.949 304 S CB -0.504 62.627 63.200 -0.115 0.000 0.766 304 S HN 0.595 nan 8.310 nan 0.000 0.517 305 F N 0.582 120.569 119.950 0.062 0.000 2.490 305 F HA 0.084 4.612 4.527 0.002 0.000 0.336 305 F C 0.717 176.648 175.800 0.219 0.000 1.178 305 F CA -0.943 57.112 58.000 0.092 0.000 1.301 305 F CB 0.381 39.414 39.000 0.055 0.000 1.175 305 F HN 0.255 nan 8.300 nan 0.000 0.593 306 W N 3.475 124.919 121.300 0.240 0.000 2.303 306 W HA 0.100 4.761 4.660 0.002 0.000 0.318 306 W C 0.264 176.845 176.519 0.105 0.000 1.362 306 W CA 0.085 57.510 57.345 0.133 0.000 1.234 306 W CB 0.567 30.101 29.460 0.123 0.000 1.248 306 W HN 0.726 nan 8.180 nan 0.000 0.546 307 T N 3.545 117.925 114.554 -0.290 0.000 5.983 307 T HA -0.249 4.102 4.350 0.001 0.000 0.274 307 T C 0.189 174.814 174.700 -0.125 0.000 2.195 307 T CA 1.096 62.969 62.100 -0.378 0.000 3.709 307 T CB -1.256 67.400 68.868 -0.354 0.000 0.873 307 T HN 0.396 nan 8.240 nan 0.000 1.045 308 L N 0.368 121.602 121.223 0.018 0.000 2.858 308 L HA 0.519 4.859 4.340 0.001 0.000 0.251 308 L C 2.245 179.158 176.870 0.070 0.000 1.149 308 L CA 1.242 56.115 54.840 0.054 0.000 0.955 308 L CB -0.365 41.770 42.059 0.127 0.000 1.289 308 L HN 0.376 nan 8.230 nan 0.000 0.542 309 G N -0.356 108.496 108.800 0.087 0.000 2.422 309 G HA2 -0.032 3.928 3.960 0.001 0.000 0.218 309 G HA3 -0.032 3.928 3.960 0.001 0.000 0.218 309 G C 1.091 176.020 174.900 0.049 0.000 1.146 309 G CA 0.807 45.961 45.100 0.090 0.000 0.769 309 G HN 0.459 nan 8.290 nan 0.000 0.547 310 G N -0.208 108.607 108.800 0.025 0.000 3.286 310 G HA2 0.240 4.201 3.960 0.001 0.000 0.173 310 G HA3 0.240 4.201 3.960 0.001 0.000 0.173 310 G C 1.385 176.287 174.900 0.003 0.000 1.704 310 G CA 0.778 45.885 45.100 0.012 0.000 1.041 310 G HN 0.125 nan 8.290 nan 0.000 0.561 311 V N 0.382 120.293 119.914 -0.005 0.000 2.358 311 V HA -0.092 4.029 4.120 0.001 0.000 0.246 311 V C 2.741 178.834 176.094 -0.002 0.000 1.047 311 V CA 1.454 63.751 62.300 -0.005 0.000 1.035 311 V CB -0.763 31.054 31.823 -0.009 0.000 0.658 311 V HN 0.339 nan 8.190 nan 0.000 0.452 312 L N 1.947 123.165 121.223 -0.008 0.000 2.083 312 L HA 0.008 4.349 4.340 0.001 0.000 0.209 312 L C 2.311 179.187 176.870 0.011 0.000 1.083 312 L CA 2.350 57.188 54.840 -0.002 0.000 0.752 312 L CB -1.433 40.614 42.059 -0.020 0.000 0.899 312 L HN 0.268 nan 8.230 nan 0.000 0.433 313 G N -0.768 108.040 108.800 0.013 0.000 2.402 313 G HA2 -0.330 3.631 3.960 0.001 0.000 0.216 313 G HA3 -0.330 3.631 3.960 0.001 0.000 0.216 313 G C 1.636 176.545 174.900 0.015 0.000 1.162 313 G CA 0.856 45.971 45.100 0.026 0.000 0.777 313 G HN 0.416 nan 8.290 nan 0.000 0.539 314 K N 1.064 121.467 120.400 0.004 0.000 2.211 314 K HA -0.039 4.282 4.320 0.001 0.000 0.203 314 K C 2.131 178.735 176.600 0.008 0.000 1.050 314 K CA 1.781 58.063 56.287 -0.008 0.000 0.945 314 K CB -0.253 32.241 32.500 -0.010 0.000 0.732 314 K HN 0.464 nan 8.250 nan 0.000 0.451 315 E N -0.070 120.143 120.200 0.022 0.000 2.076 315 E HA -0.091 4.260 4.350 0.001 0.000 0.190 315 E C 1.890 178.527 176.600 0.063 0.000 0.979 315 E CA 0.634 57.060 56.400 0.043 0.000 0.807 315 E CB -0.068 29.660 29.700 0.045 0.000 0.761 315 E HN 0.326 nan 8.360 nan 0.000 0.454 316 L N 1.015 122.271 121.223 0.055 0.000 1.989 316 L HA -0.240 4.100 4.340 0.001 0.000 0.211 316 L C 2.609 179.533 176.870 0.090 0.000 1.071 316 L CA 1.212 56.095 54.840 0.070 0.000 0.749 316 L CB -0.504 41.588 42.059 0.055 0.000 0.890 316 L HN 0.272 nan 8.230 nan 0.000 0.431 317 I N 0.198 120.804 120.570 0.061 0.000 2.132 317 I HA -0.462 3.709 4.170 0.001 0.000 0.238 317 I C 2.311 178.485 176.117 0.094 0.000 1.012 317 I CA 2.245 63.575 61.300 0.051 0.000 1.288 317 I CB -0.452 37.525 38.000 -0.038 0.000 0.997 317 I HN 0.430 nan 8.210 nan 0.000 0.402 318 D N 0.168 120.620 120.400 0.086 0.000 2.097 318 D HA -0.134 4.507 4.640 0.001 0.000 0.197 318 D C 2.077 178.459 176.300 0.137 0.000 0.984 318 D CA 1.178 55.243 54.000 0.109 0.000 0.826 318 D CB 0.056 40.908 40.800 0.086 0.000 0.973 318 D HN 0.103 nan 8.370 nan 0.000 0.460 319 V N 0.375 120.373 119.914 0.139 0.000 2.307 319 V HA -0.135 3.985 4.120 0.001 0.000 0.245 319 V C 2.175 178.418 176.094 0.248 0.000 1.045 319 V CA 1.137 63.532 62.300 0.158 0.000 1.024 319 V CB -0.346 31.558 31.823 0.134 0.000 0.651 319 V HN 0.357 nan 8.190 nan 0.000 0.449 320 L N 0.140 121.530 121.223 0.278 0.000 2.627 320 L HA 0.120 4.461 4.340 0.001 0.000 0.232 320 L C 0.255 177.350 176.870 0.375 0.000 1.150 320 L CA 0.059 55.154 54.840 0.424 0.000 0.917 320 L CB -0.601 41.642 42.059 0.306 0.000 1.104 320 L HN 0.412 nan 8.230 nan 0.000 0.445 321 D N 0.960 121.524 120.400 0.274 0.000 2.686 321 D HA -0.194 4.447 4.640 0.001 0.000 0.235 321 D C -0.032 176.323 176.300 0.090 0.000 1.160 321 D CA 0.886 55.002 54.000 0.193 0.000 0.645 321 D CB -1.415 39.523 40.800 0.231 0.000 1.039 321 D HN 0.287 nan 8.370 nan 0.000 0.423 322 L N -0.029 121.244 121.223 0.082 0.000 2.399 322 L HA 0.447 4.788 4.340 0.001 0.000 0.266 322 L C -1.376 175.471 176.870 -0.038 0.000 1.114 322 L CA -1.732 53.081 54.840 -0.045 0.000 0.804 322 L CB 0.282 42.387 42.059 0.077 0.000 1.146 322 L HN -0.146 nan 8.230 nan 0.000 0.451 323 P HA 0.108 nan 4.420 nan 0.000 0.274 323 P C -0.435 176.974 177.300 0.181 0.000 1.237 323 P CA -0.326 62.769 63.100 -0.009 0.000 0.793 323 P CB 0.683 32.311 31.700 -0.119 0.000 0.977 324 H N -1.368 117.672 119.070 -0.051 0.000 2.547 324 H HA 0.225 4.782 4.556 0.001 0.000 0.266 324 H C 0.474 175.786 175.328 -0.027 0.000 0.988 324 H CA 0.602 56.633 56.048 -0.028 0.000 1.147 324 H CB 0.168 29.917 29.762 -0.022 0.000 1.365 324 H HN 0.500 nan 8.280 nan 0.000 0.589 325 E N 0.138 120.389 120.200 0.085 0.000 2.314 325 E HA 0.253 4.604 4.350 0.001 0.000 0.272 325 E C -0.428 176.187 176.600 0.025 0.000 0.884 325 E CA -0.714 55.707 56.400 0.035 0.000 0.753 325 E CB 0.884 30.596 29.700 0.021 0.000 1.213 325 E HN 0.056 nan 8.360 nan 0.000 0.432 326 N N 1.778 120.491 118.700 0.021 0.000 2.727 326 N HA -0.205 4.536 4.740 0.001 0.000 0.249 326 N C 0.542 176.096 175.510 0.073 0.000 1.048 326 N CA 1.114 54.188 53.050 0.040 0.000 0.714 326 N CB -1.178 37.332 38.487 0.039 0.000 0.959 326 N HN 0.520 nan 8.380 nan 0.000 0.544 327 S N -0.122 115.618 115.700 0.066 0.000 2.368 327 S HA -0.161 4.310 4.470 0.001 0.000 0.225 327 S C 1.870 176.575 174.600 0.174 0.000 1.030 327 S CA 1.193 59.453 58.200 0.100 0.000 0.999 327 S CB -0.090 63.154 63.200 0.074 0.000 0.844 327 S HN 0.585 nan 8.310 nan 0.000 0.459 328 I N 1.438 122.089 120.570 0.134 0.000 2.315 328 I HA -0.117 4.053 4.170 0.001 0.000 0.248 328 I C 2.385 178.585 176.117 0.138 0.000 1.117 328 I CA 1.562 62.956 61.300 0.155 0.000 1.404 328 I CB -0.175 37.902 38.000 0.129 0.000 1.071 328 I HN 0.175 nan 8.210 nan 0.000 0.419 329 K N -0.094 120.374 120.400 0.112 0.000 2.097 329 K HA -0.289 4.032 4.320 0.001 0.000 0.205 329 K C 2.411 179.059 176.600 0.078 0.000 1.050 329 K CA 1.506 57.842 56.287 0.081 0.000 0.938 329 K CB -0.455 32.084 32.500 0.064 0.000 0.718 329 K HN 0.556 nan 8.250 nan 0.000 0.442 330 H N 0.680 119.761 119.070 0.018 0.000 2.387 330 H HA -0.127 4.430 4.556 0.001 0.000 0.299 330 H C 1.919 177.242 175.328 -0.009 0.000 1.099 330 H CA 1.956 57.992 56.048 -0.020 0.000 1.315 330 H CB 0.049 29.805 29.762 -0.009 0.000 1.380 330 H HN 0.219 nan 8.280 nan 0.000 0.513 331 I N 0.174 120.838 120.570 0.156 0.000 2.353 331 I HA -0.197 3.974 4.170 0.001 0.000 0.248 331 I C 3.003 179.247 176.117 0.211 0.000 1.119 331 I CA 0.737 62.233 61.300 0.328 0.000 1.417 331 I CB -0.289 37.923 38.000 0.353 0.000 1.078 331 I HN 0.120 nan 8.210 nan 0.000 0.421 332 R N 0.857 121.400 120.500 0.071 0.000 2.081 332 R HA -0.170 4.171 4.340 0.001 0.000 0.235 332 R C 2.018 178.310 176.300 -0.013 0.000 1.131 332 R CA 1.624 57.725 56.100 0.001 0.000 0.960 332 R CB 0.043 30.328 30.300 -0.024 0.000 0.856 332 R HN 0.410 nan 8.270 nan 0.000 0.436 333 E N -1.626 118.519 120.200 -0.092 0.000 2.216 333 E HA -0.014 4.337 4.350 0.001 0.000 0.192 333 E C 1.699 178.130 176.600 -0.283 0.000 0.973 333 E CA 0.956 57.269 56.400 -0.145 0.000 0.851 333 E CB 0.380 29.996 29.700 -0.140 0.000 0.804 333 E HN 0.243 nan 8.360 nan 0.000 0.477 334 T N 0.230 114.448 114.554 -0.560 0.000 2.788 334 T HA -0.112 4.238 4.350 0.001 0.000 0.268 334 T C 0.251 174.400 174.700 -0.918 0.000 1.044 334 T CA 0.870 62.371 62.100 -0.998 0.000 1.139 334 T CB 0.002 67.761 68.868 -1.849 0.000 0.867 334 T HN 0.250 nan 8.240 nan 0.000 0.454 335 W N 1.836 123.073 121.300 -0.105 0.000 1.950 335 W HA 0.284 4.946 4.660 0.003 0.000 0.289 335 W C -2.326 174.254 176.519 0.102 0.000 0.883 335 W CA -2.162 55.178 57.345 -0.008 0.000 2.031 335 W CB 0.167 29.631 29.460 0.007 0.000 2.266 335 W HN 0.168 nan 8.180 nan 0.000 0.400 336 P HA -0.159 nan 4.420 nan 0.000 0.217 336 P C 1.008 178.463 177.300 0.257 0.000 1.151 336 P CA 1.643 64.845 63.100 0.170 0.000 0.828 336 P CB 0.511 32.245 31.700 0.056 0.000 0.788 337 D N 0.034 120.557 120.400 0.205 0.000 2.137 337 D HA -0.037 4.603 4.640 0.001 0.000 0.202 337 D C 0.850 177.233 176.300 0.137 0.000 0.970 337 D CA 1.150 55.246 54.000 0.160 0.000 0.837 337 D CB -0.200 40.650 40.800 0.084 0.000 0.981 337 D HN 0.458 nan 8.370 nan 0.000 0.475 338 N N -2.246 116.449 118.700 -0.009 0.000 2.961 338 N HA 0.386 5.127 4.740 0.001 0.000 0.245 338 N C 0.134 175.207 175.510 -0.728 0.000 1.404 338 N CA -0.231 52.558 53.050 -0.435 0.000 0.880 338 N CB 1.308 39.658 38.487 -0.229 0.000 1.461 338 N HN -0.165 nan 8.380 nan 0.000 0.510 339 A N 0.634 122.796 122.820 -1.095 0.000 1.883 339 A HA -0.004 4.317 4.320 0.001 0.000 0.217 339 A C 2.079 179.469 177.584 -0.324 0.000 1.186 339 A CA 2.253 53.865 52.037 -0.708 0.000 0.624 339 A CB -1.872 16.831 19.000 -0.496 0.000 0.822 339 A HN 0.923 nan 8.150 nan 0.000 0.444 340 G N -0.652 108.002 108.800 -0.244 0.000 2.597 340 G HA2 -0.368 3.593 3.960 0.001 0.000 0.222 340 G HA3 -0.368 3.593 3.960 0.001 0.000 0.222 340 G C 1.556 176.405 174.900 -0.085 0.000 1.135 340 G CA 1.281 46.301 45.100 -0.134 0.000 0.759 340 G HN 0.710 nan 8.290 nan 0.000 0.595 341 Q N -0.738 119.032 119.800 -0.051 0.000 2.124 341 Q HA -0.019 4.322 4.340 0.001 0.000 0.202 341 Q C 2.490 178.494 176.000 0.006 0.000 0.977 341 Q CA 1.021 56.869 55.803 0.075 0.000 0.850 341 Q CB -0.253 28.613 28.738 0.213 0.000 0.901 341 Q HN 0.455 nan 8.270 nan 0.000 0.429 342 L N 1.340 122.408 121.223 -0.259 0.000 2.093 342 L HA -0.131 4.210 4.340 0.001 0.000 0.208 342 L C 2.146 178.809 176.870 -0.345 0.000 1.085 342 L CA 1.817 56.239 54.840 -0.697 0.000 0.755 342 L CB -0.454 41.209 42.059 -0.661 0.000 0.904 342 L HN 0.016 nan 8.230 nan 0.000 0.435 343 K N 0.006 120.287 120.400 -0.197 0.000 2.057 343 K HA -0.213 4.108 4.320 0.001 0.000 0.207 343 K C 1.886 178.446 176.600 -0.066 0.000 1.049 343 K CA 1.787 57.999 56.287 -0.125 0.000 0.931 343 K CB -0.108 32.328 32.500 -0.106 0.000 0.714 343 K HN 0.698 nan 8.250 nan 0.000 0.440 344 E N -0.378 119.808 120.200 -0.023 0.000 2.110 344 E HA -0.219 4.131 4.350 0.001 0.000 0.193 344 E C 2.033 178.661 176.600 0.045 0.000 0.988 344 E CA 0.955 57.362 56.400 0.012 0.000 0.804 344 E CB -0.664 29.059 29.700 0.039 0.000 0.745 344 E HN 0.322 nan 8.360 nan 0.000 0.458 345 F N 1.911 121.835 119.950 -0.044 0.000 2.171 345 F HA -0.084 4.443 4.527 0.001 0.000 0.300 345 F C 2.052 177.822 175.800 -0.050 0.000 1.090 345 F CA 1.250 59.259 58.000 0.016 0.000 1.293 345 F CB 0.017 39.090 39.000 0.122 0.000 1.013 345 F HN -0.089 nan 8.300 nan 0.000 0.486 346 L N -0.298 120.934 121.223 0.015 0.000 2.027 346 L HA -0.205 4.136 4.340 0.001 0.000 0.206 346 L C 2.211 178.981 176.870 -0.166 0.000 1.074 346 L CA 1.328 56.117 54.840 -0.085 0.000 0.745 346 L CB -0.826 41.183 42.059 -0.083 0.000 0.898 346 L HN 0.030 nan 8.230 nan 0.000 0.433 347 D N 0.357 120.679 120.400 -0.131 0.000 2.133 347 D HA -0.209 4.431 4.640 0.001 0.000 0.195 347 D C 2.196 178.400 176.300 -0.161 0.000 0.997 347 D CA 1.621 55.540 54.000 -0.134 0.000 0.840 347 D CB -0.100 40.646 40.800 -0.090 0.000 0.947 347 D HN 0.339 nan 8.370 nan 0.000 0.452 348 A N 1.154 123.871 122.820 -0.171 0.000 1.883 348 A HA -0.196 4.125 4.320 0.001 0.000 0.217 348 A C 2.098 179.535 177.584 -0.245 0.000 1.186 348 A CA 1.444 53.364 52.037 -0.195 0.000 0.624 348 A CB -0.268 18.600 19.000 -0.220 0.000 0.822 348 A HN 0.028 nan 8.150 nan 0.000 0.444 349 K N -0.606 119.599 120.400 -0.326 0.000 2.228 349 K HA 0.035 4.356 4.320 0.001 0.000 0.202 349 K C 1.816 178.228 176.600 -0.313 0.000 1.051 349 K CA 0.924 57.029 56.287 -0.303 0.000 0.960 349 K CB -0.432 31.873 32.500 -0.324 0.000 0.743 349 K HN 0.316 nan 8.250 nan 0.000 0.458 350 V N 1.697 121.371 119.914 -0.400 0.000 2.759 350 V HA -0.169 3.951 4.120 0.001 0.000 0.256 350 V C 1.381 177.199 176.094 -0.460 0.000 1.080 350 V CA 1.617 63.503 62.300 -0.690 0.000 1.101 350 V CB -0.225 31.275 31.823 -0.537 0.000 0.698 350 V HN 0.260 nan 8.190 nan 0.000 0.477 351 K N -0.582 119.675 120.400 -0.238 0.000 2.404 351 K HA 0.140 4.461 4.320 0.001 0.000 0.194 351 K C 0.757 177.322 176.600 -0.059 0.000 1.023 351 K CA -0.072 56.147 56.287 -0.114 0.000 1.094 351 K CB 0.199 32.644 32.500 -0.092 0.000 0.841 351 K HN 0.548 nan 8.250 nan 0.000 0.523 352 Q N 0.342 120.099 119.800 -0.070 0.000 2.368 352 Q HA 0.098 4.439 4.340 0.001 0.000 0.237 352 Q C 0.832 176.866 176.000 0.056 0.000 0.987 352 Q CA -0.168 55.627 55.803 -0.014 0.000 0.896 352 Q CB 1.222 29.942 28.738 -0.030 0.000 1.241 352 Q HN 0.055 nan 8.270 nan 0.000 0.485 353 S N 1.265 116.991 115.700 0.044 0.000 2.382 353 S HA -0.132 4.338 4.470 0.001 0.000 0.228 353 S C 0.928 175.568 174.600 0.067 0.000 1.027 353 S CA 1.443 59.673 58.200 0.051 0.000 0.991 353 S CB -0.117 63.100 63.200 0.029 0.000 0.823 353 S HN 0.745 nan 8.310 nan 0.000 0.469 354 D N -0.210 120.234 120.400 0.073 0.000 2.344 354 D HA -0.025 4.616 4.640 0.001 0.000 0.242 354 D C -0.067 176.303 176.300 0.118 0.000 1.159 354 D CA -0.144 53.899 54.000 0.072 0.000 0.859 354 D CB -0.318 40.518 40.800 0.060 0.000 0.925 354 D HN 0.415 nan 8.370 nan 0.000 0.510 355 Y N 0.858 121.154 120.300 -0.007 0.000 2.446 355 Y HA 0.442 4.992 4.550 0.000 0.000 0.338 355 Y C -1.327 174.568 175.900 -0.009 0.000 1.055 355 Y CA -1.241 56.854 58.100 -0.008 0.000 1.101 355 Y CB 1.940 40.391 38.460 -0.015 0.000 1.221 355 Y HN -0.229 nan 8.280 nan 0.000 0.460 356 D N 3.554 123.504 120.400 -0.750 0.000 2.616 356 D HA 0.311 4.952 4.640 0.001 0.000 0.238 356 D C 0.127 176.009 176.300 -0.697 0.000 1.354 356 D CA -0.452 53.244 54.000 -0.506 0.000 0.970 356 D CB 1.191 41.839 40.800 -0.253 0.000 1.369 356 D HN 0.680 nan 8.370 nan 0.000 0.585 357 R N 1.486 121.710 120.500 -0.460 0.000 2.120 357 R HA -0.092 4.249 4.340 0.001 0.000 0.234 357 R C 1.751 177.949 176.300 -0.170 0.000 1.123 357 R CA 0.974 56.919 56.100 -0.259 0.000 0.975 357 R CB -0.084 30.194 30.300 -0.037 0.000 0.866 357 R HN 0.371 nan 8.270 nan 0.000 0.446 358 S N 0.157 115.768 115.700 -0.148 0.000 2.382 358 S HA -0.128 4.343 4.470 0.001 0.000 0.228 358 S C 1.832 176.371 174.600 -0.102 0.000 1.027 358 S CA 1.965 60.106 58.200 -0.097 0.000 0.991 358 S CB -0.058 63.094 63.200 -0.079 0.000 0.823 358 S HN 0.529 nan 8.310 nan 0.000 0.469 359 T N -1.258 113.211 114.554 -0.142 0.000 3.040 359 T HA 0.251 4.602 4.350 0.001 0.000 0.252 359 T C 1.035 175.667 174.700 -0.114 0.000 1.064 359 T CA 0.343 62.374 62.100 -0.115 0.000 1.110 359 T CB -0.251 68.551 68.868 -0.110 0.000 0.921 359 T HN 0.262 nan 8.240 nan 0.000 0.480 360 S N 1.518 117.113 115.700 -0.174 0.000 2.579 360 S HA 0.161 4.632 4.470 0.001 0.000 0.275 360 S C 0.774 175.357 174.600 -0.028 0.000 1.345 360 S CA -0.627 57.510 58.200 -0.105 0.000 1.031 360 S CB 0.149 63.256 63.200 -0.155 0.000 0.892 360 S HN 0.326 nan 8.310 nan 0.000 0.529 361 N N 2.416 121.121 118.700 0.008 0.000 2.203 361 N HA 0.237 4.977 4.740 0.001 0.000 0.207 361 N C -0.610 174.916 175.510 0.028 0.000 1.130 361 N CA 0.127 53.182 53.050 0.008 0.000 0.861 361 N CB 0.189 38.673 38.487 -0.005 0.000 1.005 361 N HN 0.520 nan 8.380 nan 0.000 0.507 362 I N 0.851 121.466 120.570 0.074 0.000 2.315 362 I HA 0.115 4.286 4.170 0.001 0.000 0.291 362 I C 0.001 176.171 176.117 0.087 0.000 1.006 362 I CA -0.632 60.714 61.300 0.077 0.000 1.265 362 I CB 1.195 39.261 38.000 0.110 0.000 1.387 362 I HN -0.270 nan 8.210 nan 0.000 0.475 363 D N 8.956 129.378 120.400 0.036 0.000 2.316 363 D HA 0.213 4.853 4.640 0.001 0.000 0.245 363 D C -1.721 174.584 176.300 0.009 0.000 1.171 363 D CA -1.936 52.082 54.000 0.030 0.000 0.856 363 D CB 1.882 42.687 40.800 0.008 0.000 1.090 363 D HN 0.228 nan 8.370 nan 0.000 0.476 364 P HA -0.015 nan 4.420 nan 0.000 0.225 364 P C 1.394 178.675 177.300 -0.032 0.000 1.156 364 P CA 0.125 63.205 63.100 -0.034 0.000 0.787 364 P CB 0.456 32.133 31.700 -0.039 0.000 0.802 365 L N -0.760 120.454 121.223 -0.014 0.000 2.291 365 L HA -0.022 4.319 4.340 0.001 0.000 0.214 365 L C 1.070 177.927 176.870 -0.021 0.000 1.120 365 L CA 1.595 56.426 54.840 -0.016 0.000 0.799 365 L CB -1.087 40.968 42.059 -0.007 0.000 0.925 365 L HN -0.016 nan 8.230 nan 0.000 0.446 366 K N 0.128 120.514 120.400 -0.023 0.000 3.122 366 K HA 0.231 4.551 4.320 0.001 0.000 0.193 366 K C 1.099 177.676 176.600 -0.039 0.000 1.141 366 K CA 0.101 56.372 56.287 -0.027 0.000 0.975 366 K CB 0.575 33.063 32.500 -0.020 0.000 1.173 366 K HN 0.187 nan 8.250 nan 0.000 0.546 367 T N -3.480 111.044 114.554 -0.050 0.000 3.081 367 T HA 0.100 4.450 4.350 0.001 0.000 0.250 367 T C 1.791 176.448 174.700 -0.072 0.000 1.100 367 T CA 0.526 62.585 62.100 -0.067 0.000 1.038 367 T CB 0.320 69.140 68.868 -0.079 0.000 0.962 367 T HN 0.135 nan 8.240 nan 0.000 0.516 368 A N 2.628 125.414 122.820 -0.058 0.000 1.855 368 A HA -0.052 4.269 4.320 0.001 0.000 0.215 368 A C 2.149 179.700 177.584 -0.054 0.000 1.191 368 A CA 1.550 53.553 52.037 -0.057 0.000 0.613 368 A CB -0.723 18.252 19.000 -0.042 0.000 0.829 368 A HN 0.431 nan 8.150 nan 0.000 0.442 369 D N -0.421 119.955 120.400 -0.040 0.000 2.117 369 D HA -0.107 4.533 4.640 0.001 0.000 0.198 369 D C 1.807 178.070 176.300 -0.061 0.000 0.982 369 D CA 1.102 55.085 54.000 -0.028 0.000 0.828 369 D CB -0.419 40.376 40.800 -0.010 0.000 0.967 369 D HN 0.319 nan 8.370 nan 0.000 0.464 370 L N 0.705 121.881 121.223 -0.077 0.000 2.141 370 L HA -0.026 4.314 4.340 0.001 0.000 0.209 370 L C 2.019 178.811 176.870 -0.130 0.000 1.094 370 L CA 1.316 56.091 54.840 -0.108 0.000 0.763 370 L CB -0.571 41.433 42.059 -0.091 0.000 0.908 370 L HN -0.045 nan 8.230 nan 0.000 0.437 371 A N -0.772 121.976 122.820 -0.120 0.000 1.855 371 A HA -0.243 4.078 4.320 0.001 0.000 0.215 371 A C 2.314 179.848 177.584 -0.084 0.000 1.191 371 A CA 1.592 53.548 52.037 -0.135 0.000 0.613 371 A CB -0.787 18.120 19.000 -0.154 0.000 0.829 371 A HN 0.556 nan 8.150 nan 0.000 0.442 372 E N -0.099 120.061 120.200 -0.067 0.000 2.070 372 E HA -0.292 4.059 4.350 0.001 0.000 0.197 372 E C 2.090 178.675 176.600 -0.024 0.000 1.004 372 E CA 1.786 58.187 56.400 0.002 0.000 0.805 372 E CB -0.149 29.565 29.700 0.024 0.000 0.744 372 E HN 0.616 nan 8.360 nan 0.000 0.451 373 K N -0.126 120.157 120.400 -0.194 0.000 2.057 373 K HA -0.177 4.143 4.320 0.001 0.000 0.207 373 K C 2.121 178.421 176.600 -0.500 0.000 1.049 373 K CA 1.096 57.015 56.287 -0.612 0.000 0.931 373 K CB -0.019 32.103 32.500 -0.631 0.000 0.714 373 K HN 0.093 nan 8.250 nan 0.000 0.440 374 L N 0.338 121.407 121.223 -0.257 0.000 2.072 374 L HA -0.051 4.290 4.340 0.001 0.000 0.205 374 L C 2.119 178.955 176.870 -0.057 0.000 1.079 374 L CA 1.380 56.121 54.840 -0.166 0.000 0.752 374 L CB -0.864 41.123 42.059 -0.120 0.000 0.906 374 L HN 0.191 nan 8.230 nan 0.000 0.436 375 F N 0.369 120.239 119.950 -0.134 0.000 2.134 375 F HA -0.223 4.304 4.527 0.001 0.000 0.299 375 F C 2.353 178.135 175.800 -0.030 0.000 1.097 375 F CA 1.678 59.646 58.000 -0.054 0.000 1.264 375 F CB -0.032 38.941 39.000 -0.045 0.000 1.001 375 F HN -0.015 nan 8.300 nan 0.000 0.479 376 K N -0.052 120.374 120.400 0.044 0.000 2.098 376 K HA -0.019 4.302 4.320 0.001 0.000 0.203 376 K C 2.130 178.691 176.600 -0.065 0.000 1.051 376 K CA 1.106 57.403 56.287 0.016 0.000 0.957 376 K CB -0.276 32.340 32.500 0.193 0.000 0.738 376 K HN 0.290 nan 8.250 nan 0.000 0.447 377 L N 1.362 122.470 121.223 -0.192 0.000 2.013 377 L HA -0.251 4.090 4.340 0.001 0.000 0.212 377 L C 2.625 179.404 176.870 -0.153 0.000 1.073 377 L CA 1.715 56.338 54.840 -0.362 0.000 0.753 377 L CB -0.683 40.873 42.059 -0.838 0.000 0.890 377 L HN 0.303 nan 8.230 nan 0.000 0.432 378 S N -0.298 115.359 115.700 -0.072 0.000 2.419 378 S HA -0.198 4.273 4.470 0.001 0.000 0.233 378 S C 1.903 176.508 174.600 0.007 0.000 1.016 378 S CA 0.893 59.122 58.200 0.049 0.000 0.974 378 S CB -0.316 62.898 63.200 0.023 0.000 0.786 378 S HN 0.415 nan 8.310 nan 0.000 0.492 379 R N 0.528 120.980 120.500 -0.080 0.000 2.334 379 R HA 0.315 4.656 4.340 0.001 0.000 0.216 379 R C 1.357 177.663 176.300 0.010 0.000 0.905 379 R CA 0.392 56.453 56.100 -0.065 0.000 1.064 379 R CB -0.052 30.148 30.300 -0.166 0.000 1.046 379 R HN 0.557 nan 8.270 nan 0.000 0.508 380 G N 1.829 110.655 108.800 0.042 0.000 2.176 380 G HA2 -0.315 3.645 3.960 0.001 0.000 0.252 380 G HA3 -0.315 3.645 3.960 0.001 0.000 0.252 380 G C 0.362 175.295 174.900 0.054 0.000 1.024 380 G CA 0.122 45.264 45.100 0.071 0.000 0.755 380 G HN 0.362 nan 8.290 nan 0.000 0.507 381 R N -1.012 119.519 120.500 0.051 0.000 2.690 381 R HA 0.191 4.532 4.340 0.001 0.000 0.419 381 R C -0.372 175.996 176.300 0.114 0.000 1.090 381 R CA -0.563 55.578 56.100 0.068 0.000 1.064 381 R CB 0.700 31.037 30.300 0.062 0.000 1.391 381 R HN 0.348 nan 8.270 nan 0.000 0.586 382 Y N 1.173 121.450 120.300 -0.039 0.000 2.594 382 Y HA 0.420 4.970 4.550 0.000 0.000 0.342 382 Y C 0.204 176.095 175.900 -0.016 0.000 1.010 382 Y CA -0.997 57.081 58.100 -0.038 0.000 1.270 382 Y CB 0.885 39.283 38.460 -0.103 0.000 1.125 382 Y HN 0.130 nan 8.280 nan 0.000 0.513 383 G N 7.438 116.087 108.800 -0.252 0.000 2.329 383 G HA2 0.482 4.442 3.960 0.001 0.000 0.309 383 G HA3 0.482 4.442 3.960 0.001 0.000 0.309 383 G C -1.130 173.601 174.900 -0.281 0.000 1.110 383 G CA -0.615 44.379 45.100 -0.177 0.000 0.923 383 G HN 0.649 nan 8.290 nan 0.000 0.430 384 L N 4.516 125.522 121.223 -0.361 0.000 2.322 384 L HA 0.432 4.773 4.340 0.001 0.000 0.279 384 L C -1.690 174.850 176.870 -0.550 0.000 1.036 384 L CA -2.101 52.485 54.840 -0.424 0.000 0.807 384 L CB 2.492 44.325 42.059 -0.376 0.000 1.226 384 L HN 0.359 nan 8.230 nan 0.000 0.433 385 P HA 0.072 nan 4.420 nan 0.000 0.272 385 P C -0.800 176.172 177.300 -0.546 0.000 1.223 385 P CA -0.502 61.864 63.100 -1.224 0.000 0.784 385 P CB 0.688 31.621 31.700 -1.279 0.000 0.923 386 L N 1.643 122.643 121.223 -0.372 0.000 2.462 386 L HA 0.238 4.578 4.340 0.001 0.000 0.272 386 L C 1.135 177.904 176.870 -0.169 0.000 1.166 386 L CA 1.178 55.888 54.840 -0.217 0.000 0.880 386 L CB -0.024 41.969 42.059 -0.110 0.000 1.142 386 L HN 0.413 nan 8.230 nan 0.000 0.473 387 S N 1.077 116.711 115.700 -0.111 0.000 2.599 387 S HA 0.759 5.230 4.470 0.001 0.000 0.287 387 S C -0.636 173.959 174.600 -0.008 0.000 1.105 387 S CA -0.658 57.501 58.200 -0.068 0.000 0.899 387 S CB 1.456 64.607 63.200 -0.081 0.000 1.100 387 S HN 0.640 nan 8.310 nan 0.000 0.482 388 S N 2.399 118.101 115.700 0.005 0.000 2.541 388 S HA 0.513 4.984 4.470 0.001 0.000 0.283 388 S C -0.064 174.563 174.600 0.045 0.000 1.196 388 S CA -0.816 57.405 58.200 0.035 0.000 1.062 388 S CB 0.903 64.128 63.200 0.042 0.000 1.009 388 S HN 0.829 nan 8.310 nan 0.000 0.502 389 R N 2.682 123.222 120.500 0.067 0.000 2.537 389 R HA 0.147 4.487 4.340 0.001 0.000 0.281 389 R C -1.963 174.383 176.300 0.077 0.000 0.988 389 R CA -0.772 55.373 56.100 0.074 0.000 1.077 389 R CB -0.118 30.233 30.300 0.086 0.000 0.932 389 R HN 0.551 nan 8.270 nan 0.000 0.409 390 P HA 0.010 nan 4.420 nan 0.000 0.276 390 P C -0.675 176.643 177.300 0.029 0.000 1.261 390 P CA -0.545 62.569 63.100 0.023 0.000 0.800 390 P CB 0.713 32.416 31.700 0.006 0.000 1.066 391 V N 1.657 121.544 119.914 -0.046 0.000 2.655 391 V HA -0.001 4.119 4.120 0.001 0.000 0.300 391 V C 0.385 176.455 176.094 -0.041 0.000 1.044 391 V CA -0.246 61.989 62.300 -0.109 0.000 1.095 391 V CB 0.691 32.338 31.823 -0.292 0.000 0.952 391 V HN 0.275 nan 8.190 nan 0.000 0.485 392 V N 8.454 128.354 119.914 -0.023 0.000 2.644 392 V HA 0.012 4.133 4.120 0.001 0.000 0.305 392 V C 1.283 177.321 176.094 -0.093 0.000 1.053 392 V CA 0.735 62.981 62.300 -0.089 0.000 1.186 392 V CB 0.778 32.486 31.823 -0.191 0.000 0.895 392 V HN 1.016 nan 8.190 nan 0.000 0.490 393 K N 2.417 122.851 120.400 0.057 0.000 2.348 393 K HA 0.198 4.518 4.320 0.001 0.000 0.194 393 K C 0.460 177.270 176.600 0.350 0.000 1.052 393 K CA 0.585 56.989 56.287 0.196 0.000 1.004 393 K CB 0.796 33.367 32.500 0.119 0.000 0.873 393 K HN 0.708 nan 8.250 nan 0.000 0.523 394 S N 0.094 115.971 115.700 0.296 0.000 2.547 394 S HA 0.562 5.033 4.470 0.001 0.000 0.270 394 S C -1.485 173.264 174.600 0.249 0.000 1.150 394 S CA -0.881 57.509 58.200 0.316 0.000 0.850 394 S CB 1.489 64.789 63.200 0.166 0.000 1.118 394 S HN 0.036 nan 8.310 nan 0.000 0.461 395 M N 4.114 123.871 119.600 0.262 0.000 2.149 395 M HA 0.391 4.871 4.480 0.001 0.000 0.273 395 M C -1.173 175.194 176.300 0.112 0.000 0.972 395 M CA -0.248 55.163 55.300 0.186 0.000 0.984 395 M CB 2.137 34.894 32.600 0.262 0.000 1.699 395 M HN 0.856 nan 8.290 nan 0.000 0.462 396 M N 2.211 121.842 119.600 0.051 0.000 2.528 396 M HA 0.603 5.084 4.480 0.001 0.000 0.321 396 M C -1.361 174.891 176.300 -0.081 0.000 1.153 396 M CA -0.120 55.170 55.300 -0.016 0.000 0.951 396 M CB 2.244 34.830 32.600 -0.022 0.000 1.705 396 M HN 0.603 nan 8.290 nan 0.000 0.451 397 S N 4.340 119.907 115.700 -0.222 0.000 2.779 397 S HA 0.441 4.912 4.470 0.001 0.000 0.293 397 S C -1.400 172.642 174.600 -0.931 0.000 1.150 397 S CA -0.778 57.175 58.200 -0.411 0.000 1.057 397 S CB 0.782 63.799 63.200 -0.306 0.000 1.021 397 S HN 0.893 nan 8.310 nan 0.000 0.485 398 N N 3.191 121.527 118.700 -0.608 0.000 2.328 398 N HA 0.543 5.284 4.740 0.001 0.000 0.299 398 N C -1.476 173.873 175.510 -0.268 0.000 1.179 398 N CA -0.546 52.195 53.050 -0.516 0.000 0.793 398 N CB 1.853 40.204 38.487 -0.227 0.000 1.366 398 N HN 0.439 nan 8.380 nan 0.000 0.493 399 K N 1.328 121.654 120.400 -0.124 0.000 2.507 399 K HA 0.355 4.676 4.320 0.001 0.000 0.252 399 K C -1.426 175.084 176.600 -0.151 0.000 0.943 399 K CA -0.429 55.778 56.287 -0.134 0.000 0.808 399 K CB 0.508 32.785 32.500 -0.371 0.000 1.142 399 K HN 0.541 nan 8.250 nan 0.000 0.426 400 N N 4.308 122.943 118.700 -0.108 0.000 2.405 400 N HA 0.215 4.956 4.740 0.001 0.000 0.260 400 N C -0.788 174.648 175.510 -0.123 0.000 1.152 400 N CA -0.273 52.726 53.050 -0.086 0.000 0.948 400 N CB 0.494 38.956 38.487 -0.041 0.000 1.111 400 N HN 0.289 nan 8.380 nan 0.000 0.485 401 L N 3.061 124.211 121.223 -0.121 0.000 2.289 401 L HA 0.456 4.796 4.340 0.001 0.000 0.285 401 L C 0.346 177.183 176.870 -0.055 0.000 1.049 401 L CA -0.735 54.033 54.840 -0.119 0.000 0.804 401 L CB 0.684 42.668 42.059 -0.126 0.000 1.195 401 L HN 0.356 nan 8.230 nan 0.000 0.428 402 R N 2.454 122.931 120.500 -0.038 0.000 2.437 402 R HA 0.600 4.940 4.340 0.001 0.000 0.310 402 R C 0.485 176.786 176.300 0.002 0.000 0.955 402 R CA 0.016 56.106 56.100 -0.017 0.000 0.851 402 R CB 1.431 31.716 30.300 -0.025 0.000 1.161 402 R HN 0.850 nan 8.270 nan 0.000 0.446 403 G N 3.395 112.198 108.800 0.005 0.000 2.591 403 G HA2 -0.357 3.603 3.960 0.001 0.000 0.298 403 G HA3 -0.357 3.603 3.960 0.001 0.000 0.298 403 G C 0.185 175.100 174.900 0.025 0.000 1.195 403 G CA 0.077 45.186 45.100 0.014 0.000 0.989 403 G HN 0.471 nan 8.290 nan 0.000 0.551 404 K N 1.098 121.517 120.400 0.032 0.000 2.469 404 K HA 0.344 4.665 4.320 0.001 0.000 0.201 404 K C 2.246 178.882 176.600 0.060 0.000 1.028 404 K CA 0.942 57.252 56.287 0.038 0.000 1.170 404 K CB 0.233 32.748 32.500 0.025 0.000 0.874 404 K HN 0.400 nan 8.250 nan 0.000 0.507 405 S N 0.243 115.996 115.700 0.088 0.000 2.370 405 S HA -0.154 4.316 4.470 0.001 0.000 0.226 405 S C 1.018 175.763 174.600 0.241 0.000 1.033 405 S CA 1.101 59.406 58.200 0.174 0.000 1.011 405 S CB 0.021 63.344 63.200 0.204 0.000 0.852 405 S HN 0.517 nan 8.310 nan 0.000 0.457 406 C N 2.372 121.781 119.300 0.182 0.000 3.169 406 C HA 0.584 5.045 4.460 0.001 0.000 0.232 406 C C 0.756 175.794 174.990 0.080 0.000 1.316 406 C CA -0.945 58.186 59.018 0.189 0.000 1.545 406 C CB -1.256 26.619 27.740 0.225 0.000 1.785 406 C HN 0.530 nan 8.230 nan 0.000 0.454 407 N N 1.729 120.413 118.700 -0.027 0.000 2.398 407 N HA 0.093 4.834 4.740 0.001 0.000 0.188 407 N C 0.391 175.582 175.510 -0.532 0.000 1.122 407 N CA 0.794 53.765 53.050 -0.131 0.000 0.866 407 N CB 0.400 38.851 38.487 -0.061 0.000 0.970 407 N HN 0.880 nan 8.380 nan 0.000 0.462 408 S N -1.860 113.458 115.700 -0.636 0.000 2.615 408 S HA 0.299 4.770 4.470 0.001 0.000 0.269 408 S C 0.771 175.078 174.600 -0.487 0.000 1.161 408 S CA -0.776 56.960 58.200 -0.773 0.000 0.817 408 S CB 0.562 63.557 63.200 -0.340 0.000 1.131 408 S HN -0.039 nan 8.310 nan 0.000 0.467 409 I N 1.073 121.480 120.570 -0.272 0.000 2.361 409 I HA -0.099 4.072 4.170 0.001 0.000 0.251 409 I C 1.898 177.995 176.117 -0.034 0.000 1.133 409 I CA 1.278 62.567 61.300 -0.019 0.000 1.413 409 I CB -0.140 37.881 38.000 0.036 0.000 1.073 409 I HN 0.605 nan 8.210 nan 0.000 0.424 410 V N 0.617 120.484 119.914 -0.077 0.000 2.343 410 V HA -0.301 3.820 4.120 0.001 0.000 0.247 410 V C 2.145 178.196 176.094 -0.072 0.000 1.051 410 V CA 2.147 64.407 62.300 -0.068 0.000 1.036 410 V CB -0.729 31.049 31.823 -0.076 0.000 0.654 410 V HN 0.454 nan 8.190 nan 0.000 0.451 411 D N -0.646 119.707 120.400 -0.078 0.000 2.117 411 D HA -0.154 4.487 4.640 0.001 0.000 0.197 411 D C 2.204 178.535 176.300 0.052 0.000 0.987 411 D CA 1.605 55.580 54.000 -0.042 0.000 0.829 411 D CB -0.238 40.553 40.800 -0.016 0.000 0.961 411 D HN 0.469 nan 8.370 nan 0.000 0.460 412 C N 0.544 119.898 119.300 0.090 0.000 2.388 412 C HA -0.150 4.311 4.460 0.001 0.000 0.277 412 C C 2.847 177.876 174.990 0.066 0.000 1.210 412 C CA 0.201 59.311 59.018 0.152 0.000 1.743 412 C CB -1.112 26.732 27.740 0.173 0.000 2.047 412 C HN 0.374 nan 8.230 nan 0.000 0.458 413 I N 1.253 121.829 120.570 0.010 0.000 2.194 413 I HA -0.249 3.921 4.170 0.001 0.000 0.246 413 I C 2.470 178.526 176.117 -0.102 0.000 1.093 413 I CA 1.801 63.079 61.300 -0.036 0.000 1.355 413 I CB -0.512 37.464 38.000 -0.039 0.000 1.046 413 I HN 0.325 nan 8.210 nan 0.000 0.413 414 S N -0.536 115.072 115.700 -0.154 0.000 2.400 414 S HA -0.210 4.261 4.470 0.001 0.000 0.232 414 S C 1.532 175.875 174.600 -0.428 0.000 1.025 414 S CA 1.393 59.416 58.200 -0.295 0.000 0.993 414 S CB -0.380 62.588 63.200 -0.387 0.000 0.808 414 S HN 0.500 nan 8.310 nan 0.000 0.478 415 W N 1.357 122.463 121.300 -0.324 0.000 2.523 415 W HA 0.251 4.912 4.660 0.001 0.000 0.278 415 W C 1.815 177.731 176.519 -1.006 0.000 1.236 415 W CA -0.118 56.851 57.345 -0.627 0.000 1.306 415 W CB -0.234 28.865 29.460 -0.601 0.000 1.101 415 W HN 0.178 nan 8.180 nan 0.000 0.577 416 L N 0.237 121.232 121.223 -0.380 0.000 2.131 416 L HA -0.188 4.152 4.340 0.001 0.000 0.210 416 L C 2.091 178.876 176.870 -0.142 0.000 1.092 416 L CA 1.336 56.045 54.840 -0.220 0.000 0.759 416 L CB -0.843 41.197 42.059 -0.033 0.000 0.903 416 L HN 0.106 nan 8.230 nan 0.000 0.435 417 E N -0.028 120.073 120.200 -0.165 0.000 2.038 417 E HA -0.218 4.133 4.350 0.001 0.000 0.195 417 E C 2.254 178.784 176.600 -0.116 0.000 1.000 417 E CA 1.639 57.972 56.400 -0.112 0.000 0.803 417 E CB -0.088 29.534 29.700 -0.129 0.000 0.750 417 E HN 0.256 nan 8.360 nan 0.000 0.448 418 V N 0.959 120.749 119.914 -0.206 0.000 2.343 418 V HA -0.244 3.877 4.120 0.001 0.000 0.247 418 V C 2.053 178.066 176.094 -0.134 0.000 1.051 418 V CA 1.572 63.731 62.300 -0.235 0.000 1.036 418 V CB -0.576 31.166 31.823 -0.135 0.000 0.654 418 V HN 0.202 nan 8.190 nan 0.000 0.451 419 F N -0.150 119.768 119.950 -0.052 0.000 2.216 419 F HA -0.139 4.389 4.527 0.001 0.000 0.300 419 F C 2.531 178.316 175.800 -0.025 0.000 1.085 419 F CA 0.689 58.670 58.000 -0.032 0.000 1.326 419 F CB -1.814 37.211 39.000 0.042 0.000 1.027 419 F HN 0.208 nan 8.300 nan 0.000 0.497 420 C N -0.103 119.294 119.300 0.162 0.000 2.457 420 C HA 0.069 4.530 4.460 0.001 0.000 0.278 420 C C 3.105 178.176 174.990 0.135 0.000 1.309 420 C CA 0.584 59.687 59.018 0.141 0.000 1.735 420 C CB -1.450 26.355 27.740 0.108 0.000 1.992 420 C HN 0.496 nan 8.230 nan 0.000 0.493 421 A N 0.709 123.577 122.820 0.079 0.000 1.859 421 A HA -0.255 4.066 4.320 0.001 0.000 0.217 421 A C 2.204 179.892 177.584 0.174 0.000 1.198 421 A CA 1.967 54.092 52.037 0.146 0.000 0.629 421 A CB -0.706 18.393 19.000 0.165 0.000 0.830 421 A HN 0.619 nan 8.150 nan 0.000 0.446 422 E N -0.822 119.370 120.200 -0.014 0.000 2.077 422 E HA -0.165 4.185 4.350 0.001 0.000 0.193 422 E C 1.986 178.678 176.600 0.153 0.000 0.989 422 E CA 1.132 57.586 56.400 0.089 0.000 0.800 422 E CB -0.214 29.444 29.700 -0.070 0.000 0.746 422 E HN 0.395 nan 8.360 nan 0.000 0.452 423 L N 0.588 121.893 121.223 0.137 0.000 2.046 423 L HA -0.135 4.206 4.340 0.001 0.000 0.208 423 L C 2.485 179.461 176.870 0.177 0.000 1.077 423 L CA 1.616 56.549 54.840 0.156 0.000 0.747 423 L CB -1.200 40.959 42.059 0.167 0.000 0.896 423 L HN 0.086 nan 8.230 nan 0.000 0.432 424 T N -1.188 113.495 114.554 0.214 0.000 2.746 424 T HA -0.154 4.197 4.350 0.001 0.000 0.267 424 T C 2.109 176.923 174.700 0.189 0.000 1.039 424 T CA 1.559 63.803 62.100 0.241 0.000 1.142 424 T CB -0.107 68.932 68.868 0.285 0.000 0.866 424 T HN 0.299 nan 8.240 nan 0.000 0.444 425 S N 0.931 116.757 115.700 0.210 0.000 2.359 425 S HA -0.090 4.381 4.470 0.001 0.000 0.224 425 S C 2.164 176.843 174.600 0.132 0.000 1.035 425 S CA 0.993 59.313 58.200 0.200 0.000 1.018 425 S CB -0.199 63.173 63.200 0.286 0.000 0.876 425 S HN 0.425 nan 8.310 nan 0.000 0.448 426 R N 0.398 120.969 120.500 0.118 0.000 2.092 426 R HA 0.085 4.426 4.340 0.001 0.000 0.231 426 R C 2.213 178.525 176.300 0.021 0.000 1.119 426 R CA 0.941 57.083 56.100 0.068 0.000 0.970 426 R CB -0.479 29.867 30.300 0.077 0.000 0.864 426 R HN 0.431 nan 8.270 nan 0.000 0.440 427 I N 1.231 121.820 120.570 0.031 0.000 2.252 427 I HA -0.282 3.889 4.170 0.001 0.000 0.245 427 I C 2.398 178.491 176.117 -0.039 0.000 1.102 427 I CA 1.202 62.485 61.300 -0.027 0.000 1.385 427 I CB -0.277 37.678 38.000 -0.075 0.000 1.064 427 I HN 0.159 nan 8.210 nan 0.000 0.414 428 Q N 0.188 119.994 119.800 0.009 0.000 2.124 428 Q HA -0.257 4.083 4.340 0.001 0.000 0.202 428 Q C 1.648 177.640 176.000 -0.015 0.000 0.977 428 Q CA 1.708 57.521 55.803 0.016 0.000 0.850 428 Q CB -0.542 28.234 28.738 0.064 0.000 0.901 428 Q HN 0.504 nan 8.270 nan 0.000 0.429 429 D N 0.815 121.204 120.400 -0.019 0.000 2.117 429 D HA -0.084 4.556 4.640 0.001 0.000 0.197 429 D C 2.027 178.234 176.300 -0.155 0.000 0.987 429 D CA 0.742 54.711 54.000 -0.052 0.000 0.829 429 D CB -0.041 40.743 40.800 -0.026 0.000 0.961 429 D HN 0.125 nan 8.370 nan 0.000 0.460 430 L N 0.268 121.362 121.223 -0.216 0.000 2.046 430 L HA -0.110 4.231 4.340 0.001 0.000 0.208 430 L C 2.388 178.985 176.870 -0.453 0.000 1.077 430 L CA 1.081 55.631 54.840 -0.483 0.000 0.747 430 L CB -0.512 41.317 42.059 -0.383 0.000 0.896 430 L HN 0.131 nan 8.230 nan 0.000 0.432 431 E N -0.077 120.029 120.200 -0.156 0.000 2.130 431 E HA -0.270 4.081 4.350 0.001 0.000 0.196 431 E C 2.237 178.807 176.600 -0.049 0.000 0.998 431 E CA 1.291 57.667 56.400 -0.039 0.000 0.806 431 E CB -0.056 29.642 29.700 -0.005 0.000 0.738 431 E HN 0.594 nan 8.360 nan 0.000 0.459 432 Q N 0.204 119.957 119.800 -0.078 0.000 2.172 432 Q HA -0.157 4.184 4.340 0.001 0.000 0.200 432 Q C 2.061 178.011 176.000 -0.083 0.000 0.964 432 Q CA 0.821 56.594 55.803 -0.050 0.000 0.855 432 Q CB -0.065 28.656 28.738 -0.028 0.000 0.918 432 Q HN 0.331 nan 8.270 nan 0.000 0.444 433 E N 0.465 120.540 120.200 -0.208 0.000 2.077 433 E HA -0.183 4.168 4.350 0.001 0.000 0.193 433 E C 1.257 177.792 176.600 -0.107 0.000 0.989 433 E CA 1.113 57.370 56.400 -0.239 0.000 0.800 433 E CB 0.036 29.454 29.700 -0.469 0.000 0.746 433 E HN 0.492 nan 8.360 nan 0.000 0.452 434 Y N -0.980 119.315 120.300 -0.009 0.000 2.503 434 Y HA 0.121 4.673 4.550 0.003 0.000 0.278 434 Y C 1.095 176.993 175.900 -0.004 0.000 1.111 434 Y CA -0.110 57.982 58.100 -0.012 0.000 1.270 434 Y CB 0.388 38.832 38.460 -0.027 0.000 1.063 434 Y HN 0.040 nan 8.280 nan 0.000 0.548 435 N N 1.008 119.785 118.700 0.127 0.000 2.714 435 N HA -0.220 4.521 4.740 0.001 0.000 0.250 435 N C -1.250 174.314 175.510 0.089 0.000 1.117 435 N CA 0.929 54.029 53.050 0.083 0.000 0.719 435 N CB -0.910 37.616 38.487 0.065 0.000 1.081 435 N HN 0.400 nan 8.380 nan 0.000 0.557 436 K N -0.254 120.223 120.400 0.128 0.000 2.435 436 K HA 0.447 4.767 4.320 0.001 0.000 0.251 436 K C -0.096 176.560 176.600 0.093 0.000 0.954 436 K CA -1.057 55.286 56.287 0.093 0.000 0.820 436 K CB 1.586 34.126 32.500 0.066 0.000 1.292 436 K HN -0.110 nan 8.250 nan 0.000 0.436 437 I N 2.193 122.796 120.570 0.054 0.000 2.634 437 I HA 0.069 4.240 4.170 0.001 0.000 0.284 437 I C 0.012 176.148 176.117 0.033 0.000 1.124 437 I CA -0.197 61.125 61.300 0.036 0.000 1.417 437 I CB 0.807 38.822 38.000 0.025 0.000 1.396 437 I HN 0.291 nan 8.210 nan 0.000 0.571 438 V N 6.925 126.840 119.914 0.001 0.000 2.444 438 V HA 0.468 4.589 4.120 0.001 0.000 0.294 438 V C -0.039 176.011 176.094 -0.073 0.000 1.022 438 V CA -0.581 61.727 62.300 0.014 0.000 0.850 438 V CB 2.052 33.898 31.823 0.039 0.000 0.992 438 V HN 0.357 nan 8.190 nan 0.000 0.426 439 I N 6.717 127.302 120.570 0.025 0.000 2.498 439 I HA 0.506 4.677 4.170 0.001 0.000 0.290 439 I C -2.769 173.387 176.117 0.065 0.000 1.032 439 I CA -2.438 58.840 61.300 -0.036 0.000 1.073 439 I CB 2.687 40.651 38.000 -0.060 0.000 1.251 439 I HN 0.375 nan 8.210 nan 0.000 0.426 440 P HA 0.407 nan 4.420 nan 0.000 0.298 440 P C 0.167 177.490 177.300 0.038 0.000 1.365 440 P CA -0.611 62.364 63.100 -0.207 0.000 0.835 440 P CB 1.524 33.057 31.700 -0.278 0.000 0.948 441 R N 1.192 121.686 120.500 -0.011 0.000 2.075 441 R HA 0.059 4.399 4.340 0.001 0.000 0.232 441 R C 0.638 176.953 176.300 0.025 0.000 1.126 441 R CA 1.183 57.326 56.100 0.072 0.000 0.963 441 R CB -1.007 29.322 30.300 0.049 0.000 0.858 441 R HN 0.414 nan 8.270 nan 0.000 0.435 442 T N 0.628 115.155 114.554 -0.046 0.000 2.829 442 T HA 0.473 4.823 4.350 0.001 0.000 0.280 442 T C -0.760 173.909 174.700 -0.050 0.000 0.999 442 T CA -0.567 61.517 62.100 -0.028 0.000 0.983 442 T CB 2.695 71.557 68.868 -0.010 0.000 0.968 442 T HN -0.124 nan 8.240 nan 0.000 0.446 443 V N 2.075 121.973 119.914 -0.027 0.000 2.735 443 V HA 0.837 4.957 4.120 0.001 0.000 0.310 443 V C -0.806 175.323 176.094 0.059 0.000 1.061 443 V CA -0.457 61.823 62.300 -0.034 0.000 0.913 443 V CB 2.192 33.945 31.823 -0.117 0.000 1.005 443 V HN 0.920 nan 8.190 nan 0.000 0.428 444 S N 7.050 122.805 115.700 0.092 0.000 2.502 444 S HA 0.703 5.173 4.470 0.001 0.000 0.304 444 S C -1.086 173.623 174.600 0.183 0.000 1.097 444 S CA -0.731 57.579 58.200 0.184 0.000 1.045 444 S CB 1.084 64.359 63.200 0.126 0.000 1.019 444 S HN 0.634 nan 8.310 nan 0.000 0.481 445 I N 3.619 124.363 120.570 0.291 0.000 2.377 445 I HA 0.481 4.651 4.170 0.001 0.000 0.293 445 I C 0.094 176.327 176.117 0.194 0.000 0.987 445 I CA -0.307 61.140 61.300 0.245 0.000 1.185 445 I CB 1.511 39.702 38.000 0.318 0.000 1.341 445 I HN 0.646 nan 8.210 nan 0.000 0.455 446 S N 7.058 122.846 115.700 0.146 0.000 2.547 446 S HA 0.865 5.335 4.470 0.001 0.000 0.281 446 S C -0.989 173.672 174.600 0.102 0.000 1.118 446 S CA -0.488 57.780 58.200 0.113 0.000 0.947 446 S CB 1.360 64.603 63.200 0.073 0.000 1.053 446 S HN 0.426 nan 8.310 nan 0.000 0.482 447 L N 1.455 122.735 121.223 0.095 0.000 2.409 447 L HA 0.792 5.132 4.340 0.001 0.000 0.255 447 L C -1.016 175.862 176.870 0.015 0.000 1.027 447 L CA -0.805 54.069 54.840 0.057 0.000 0.834 447 L CB 1.592 43.687 42.059 0.060 0.000 1.426 447 L HN 0.550 nan 8.230 nan 0.000 0.411 448 K N 0.252 120.630 120.400 -0.037 0.000 2.426 448 K HA 0.634 4.955 4.320 0.001 0.000 0.254 448 K C -0.532 175.964 176.600 -0.172 0.000 0.936 448 K CA -0.377 55.869 56.287 -0.069 0.000 0.801 448 K CB 1.845 34.336 32.500 -0.014 0.000 1.139 448 K HN 1.020 nan 8.250 nan 0.000 0.424 449 T N -0.686 113.726 114.554 -0.236 0.000 2.770 449 T HA 0.137 4.488 4.350 0.001 0.000 0.281 449 T C 1.350 175.835 174.700 -0.358 0.000 0.981 449 T CA -0.411 61.473 62.100 -0.361 0.000 0.955 449 T CB 1.013 69.669 68.868 -0.355 0.000 1.060 449 T HN 0.663 nan 8.240 nan 0.000 0.531 450 K N 0.216 120.433 120.400 -0.304 0.000 2.089 450 K HA -0.168 4.152 4.320 0.001 0.000 0.210 450 K C 2.005 178.353 176.600 -0.420 0.000 1.048 450 K CA 1.968 58.079 56.287 -0.295 0.000 0.926 450 K CB -0.606 31.814 32.500 -0.132 0.000 0.714 450 K HN 0.756 nan 8.250 nan 0.000 0.448 451 S N -0.960 114.580 115.700 -0.266 0.000 2.660 451 S HA 0.007 4.478 4.470 0.001 0.000 0.227 451 S C -0.175 174.410 174.600 -0.024 0.000 0.948 451 S CA -0.339 57.785 58.200 -0.127 0.000 0.948 451 S CB -0.526 62.662 63.200 -0.021 0.000 0.779 451 S HN 0.412 nan 8.310 nan 0.000 0.487 452 Y N -0.047 120.218 120.300 -0.057 0.000 3.589 452 Y HA -0.218 4.332 4.550 0.001 0.000 0.218 452 Y C 0.374 176.221 175.900 -0.089 0.000 1.234 452 Y CA 0.731 58.792 58.100 -0.066 0.000 1.576 452 Y CB -2.230 36.200 38.460 -0.050 0.000 1.487 452 Y HN 0.558 nan 8.280 nan 0.000 0.616 453 E N 0.682 120.856 120.200 -0.044 0.000 2.156 453 E HA 0.470 4.821 4.350 0.001 0.000 0.279 453 E C -0.499 175.971 176.600 -0.217 0.000 0.965 453 E CA -0.592 55.725 56.400 -0.138 0.000 0.789 453 E CB 1.249 30.839 29.700 -0.183 0.000 1.098 453 E HN 0.085 nan 8.360 nan 0.000 0.397 454 V N 5.564 125.344 119.914 -0.223 0.000 2.555 454 V HA 0.121 4.242 4.120 0.001 0.000 0.286 454 V C -0.753 175.162 176.094 -0.299 0.000 1.044 454 V CA 0.270 62.467 62.300 -0.172 0.000 1.026 454 V CB 0.104 31.868 31.823 -0.097 0.000 0.981 454 V HN 0.562 nan 8.190 nan 0.000 0.480 455 Y N 4.924 125.208 120.300 -0.028 0.000 2.462 455 Y HA 0.771 5.321 4.550 0.001 0.000 0.346 455 Y C 0.315 176.223 175.900 0.013 0.000 0.976 455 Y CA -1.011 57.090 58.100 0.002 0.000 1.044 455 Y CB 1.983 40.464 38.460 0.034 0.000 1.230 455 Y HN 0.644 nan 8.280 nan 0.000 0.455 456 R N 1.664 122.269 120.500 0.175 0.000 2.536 456 R HA 0.570 4.911 4.340 0.001 0.000 0.269 456 R C -2.215 174.119 176.300 0.057 0.000 1.113 456 R CA -1.098 55.068 56.100 0.110 0.000 0.948 456 R CB 1.928 32.272 30.300 0.073 0.000 1.237 456 R HN 0.611 nan 8.270 nan 0.000 0.441 457 K N 2.035 122.458 120.400 0.038 0.000 2.345 457 K HA 0.383 4.704 4.320 0.001 0.000 0.255 457 K C -1.278 175.340 176.600 0.031 0.000 0.934 457 K CA -0.588 55.617 56.287 -0.137 0.000 0.801 457 K CB 2.440 34.625 32.500 -0.524 0.000 1.137 457 K HN 0.619 nan 8.250 nan 0.000 0.424 458 S N 1.455 117.167 115.700 0.021 0.000 2.621 458 S HA 0.941 5.412 4.470 0.001 0.000 0.302 458 S C -0.827 173.931 174.600 0.265 0.000 1.093 458 S CA -0.108 58.223 58.200 0.218 0.000 1.017 458 S CB 1.555 64.820 63.200 0.108 0.000 1.077 458 S HN 0.890 nan 8.310 nan 0.000 0.517 459 G N 2.212 111.242 108.800 0.383 0.000 2.325 459 G HA2 0.387 4.348 3.960 0.001 0.000 0.297 459 G HA3 0.387 4.348 3.960 0.001 0.000 0.297 459 G C -3.547 171.470 174.900 0.195 0.000 1.448 459 G CA -0.773 44.526 45.100 0.331 0.000 0.838 459 G HN 0.540 nan 8.290 nan 0.000 0.579 460 P HA 0.528 nan 4.420 nan 0.000 0.277 460 P C -0.371 176.910 177.300 -0.031 0.000 1.240 460 P CA -0.381 62.744 63.100 0.041 0.000 0.798 460 P CB 1.776 33.502 31.700 0.044 0.000 0.979 461 V N 1.412 121.286 119.914 -0.066 0.000 2.483 461 V HA 0.647 4.768 4.120 0.001 0.000 0.295 461 V C 0.480 176.408 176.094 -0.276 0.000 1.035 461 V CA -0.670 61.499 62.300 -0.218 0.000 0.896 461 V CB 1.049 32.735 31.823 -0.229 0.000 0.986 461 V HN 0.783 nan 8.190 nan 0.000 0.447 462 A N 4.256 126.827 122.820 -0.416 0.000 2.355 462 A HA 0.927 5.248 4.320 0.001 0.000 0.324 462 A C -1.543 175.730 177.584 -0.517 0.000 1.117 462 A CA -0.476 51.390 52.037 -0.284 0.000 0.785 462 A CB 1.064 19.994 19.000 -0.116 0.000 1.254 462 A HN 0.729 nan 8.150 nan 0.000 0.453 463 Y N 0.566 120.868 120.300 0.003 0.000 2.477 463 Y HA 0.383 4.933 4.550 0.001 0.000 0.347 463 Y C 1.063 176.963 175.900 -0.000 0.000 0.981 463 Y CA -1.018 57.076 58.100 -0.011 0.000 1.033 463 Y CB 2.193 40.652 38.460 -0.002 0.000 1.245 463 Y HN 0.773 nan 8.280 nan 0.000 0.455 464 K N 1.598 122.077 120.400 0.132 0.000 2.097 464 K HA 0.045 4.366 4.320 0.001 0.000 0.206 464 K C 0.797 177.449 176.600 0.087 0.000 1.049 464 K CA 1.199 57.535 56.287 0.081 0.000 0.933 464 K CB 0.031 32.562 32.500 0.051 0.000 0.717 464 K HN 0.821 nan 8.250 nan 0.000 0.442 465 G N -0.446 108.415 108.800 0.102 0.000 2.569 465 G HA2 0.379 4.339 3.960 0.001 0.000 0.300 465 G HA3 0.379 4.339 3.960 0.001 0.000 0.300 465 G C 0.480 175.419 174.900 0.065 0.000 1.269 465 G CA -0.790 44.353 45.100 0.071 0.000 0.959 465 G HN -0.077 nan 8.290 nan 0.000 0.478 466 I N -0.123 120.472 120.570 0.042 0.000 2.226 466 I HA -0.115 4.056 4.170 0.001 0.000 0.245 466 I C 0.901 177.023 176.117 0.008 0.000 1.100 466 I CA 0.520 61.831 61.300 0.019 0.000 1.374 466 I CB -0.153 37.861 38.000 0.024 0.000 1.057 466 I HN 0.251 nan 8.210 nan 0.000 0.413 467 N N 1.357 120.077 118.700 0.033 0.000 2.492 467 N HA 0.045 4.786 4.740 0.001 0.000 0.262 467 N C -0.573 174.982 175.510 0.076 0.000 1.202 467 N CA 0.115 53.200 53.050 0.060 0.000 0.926 467 N CB 0.314 38.835 38.487 0.057 0.000 1.078 467 N HN -0.024 nan 8.380 nan 0.000 0.454 468 F N 1.564 121.484 119.950 -0.050 0.000 2.471 468 F HA 0.117 4.645 4.527 0.001 0.000 0.353 468 F C 0.585 176.416 175.800 0.052 0.000 1.113 468 F CA 0.180 58.156 58.000 -0.040 0.000 1.262 468 F CB 0.582 39.561 39.000 -0.036 0.000 1.146 468 F HN 0.288 nan 8.300 nan 0.000 0.578 469 Q N 3.075 122.559 119.800 -0.528 0.000 2.323 469 Q HA 0.146 4.486 4.340 0.001 0.000 0.271 469 Q C 0.313 175.984 176.000 -0.548 0.000 1.048 469 Q CA -0.518 55.102 55.803 -0.305 0.000 0.792 469 Q CB 2.104 30.775 28.738 -0.111 0.000 1.280 469 Q HN 0.786 nan 8.270 nan 0.000 0.441 470 S N 1.494 117.114 115.700 -0.132 0.000 2.383 470 S HA -0.187 4.283 4.470 0.001 0.000 0.227 470 S C 1.506 176.119 174.600 0.022 0.000 1.026 470 S CA 1.279 59.500 58.200 0.036 0.000 0.981 470 S CB -0.071 63.234 63.200 0.175 0.000 0.818 470 S HN 0.764 nan 8.310 nan 0.000 0.472 471 H N 0.589 119.618 119.070 -0.067 0.000 2.387 471 H HA -0.029 4.527 4.556 0.001 0.000 0.299 471 H C 1.196 176.476 175.328 -0.080 0.000 1.099 471 H CA 1.689 57.707 56.048 -0.051 0.000 1.315 471 H CB 0.095 29.831 29.762 -0.043 0.000 1.380 471 H HN 0.445 nan 8.280 nan 0.000 0.513 472 E N 0.491 120.645 120.200 -0.077 0.000 2.489 472 E HA -0.046 4.305 4.350 0.001 0.000 0.193 472 E C 2.067 178.532 176.600 -0.224 0.000 1.057 472 E CA -0.057 56.242 56.400 -0.168 0.000 0.866 472 E CB 0.089 29.699 29.700 -0.150 0.000 0.916 472 E HN 0.385 nan 8.360 nan 0.000 0.500 473 L N 0.528 121.668 121.223 -0.139 0.000 2.084 473 L HA 0.051 4.391 4.340 0.001 0.000 0.202 473 L C 2.194 179.002 176.870 -0.103 0.000 1.074 473 L CA 0.969 55.767 54.840 -0.071 0.000 0.757 473 L CB -0.535 41.592 42.059 0.114 0.000 0.918 473 L HN 0.128 nan 8.230 nan 0.000 0.444 474 L N -0.372 120.795 121.223 -0.094 0.000 1.997 474 L HA -0.305 4.035 4.340 0.001 0.000 0.216 474 L C 2.429 179.201 176.870 -0.163 0.000 1.074 474 L CA 1.779 56.550 54.840 -0.114 0.000 0.763 474 L CB -0.472 41.501 42.059 -0.143 0.000 0.890 474 L HN 0.205 nan 8.230 nan 0.000 0.434 475 K N -0.424 119.838 120.400 -0.229 0.000 2.152 475 K HA -0.103 4.218 4.320 0.001 0.000 0.206 475 K C 1.966 178.465 176.600 -0.168 0.000 1.048 475 K CA 1.463 57.628 56.287 -0.203 0.000 0.933 475 K CB -0.631 31.735 32.500 -0.223 0.000 0.721 475 K HN 0.368 nan 8.250 nan 0.000 0.447 476 V N 0.185 119.966 119.914 -0.221 0.000 2.488 476 V HA -0.100 4.021 4.120 0.001 0.000 0.246 476 V C 2.384 178.244 176.094 -0.391 0.000 1.046 476 V CA 1.876 63.988 62.300 -0.314 0.000 1.053 476 V CB -0.848 30.720 31.823 -0.425 0.000 0.679 476 V HN 0.349 nan 8.190 nan 0.000 0.458 477 G N 0.192 108.831 108.800 -0.268 0.000 2.440 477 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 477 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 477 G C 1.558 176.448 174.900 -0.016 0.000 1.154 477 G CA 0.955 45.972 45.100 -0.137 0.000 0.767 477 G HN 0.471 nan 8.290 nan 0.000 0.552 478 I N -0.062 120.486 120.570 -0.037 0.000 2.315 478 I HA -0.110 4.061 4.170 0.001 0.000 0.248 478 I C 2.820 178.966 176.117 0.048 0.000 1.117 478 I CA 0.871 62.174 61.300 0.004 0.000 1.404 478 I CB -0.219 37.760 38.000 -0.035 0.000 1.071 478 I HN 0.072 nan 8.210 nan 0.000 0.419 479 K N 1.246 121.675 120.400 0.048 0.000 2.002 479 K HA -0.176 4.145 4.320 0.001 0.000 0.209 479 K C 2.102 178.865 176.600 0.272 0.000 1.048 479 K CA 1.853 58.219 56.287 0.131 0.000 0.930 479 K CB -0.419 32.163 32.500 0.136 0.000 0.714 479 K HN 0.088 nan 8.250 nan 0.000 0.438 480 F N 0.713 120.667 119.950 0.006 0.000 2.134 480 F HA -0.139 4.388 4.527 0.000 0.000 0.299 480 F C 2.593 178.413 175.800 0.034 0.000 1.097 480 F CA 0.433 58.445 58.000 0.021 0.000 1.264 480 F CB -1.168 37.852 39.000 0.034 0.000 1.001 480 F HN -0.185 nan 8.300 nan 0.000 0.479 481 V N -0.479 119.588 119.914 0.255 0.000 2.343 481 V HA -0.289 3.831 4.120 0.001 0.000 0.247 481 V C 2.237 178.402 176.094 0.117 0.000 1.051 481 V CA 2.490 64.899 62.300 0.182 0.000 1.036 481 V CB -0.610 31.312 31.823 0.164 0.000 0.654 481 V HN 0.384 nan 8.190 nan 0.000 0.451 482 T N -0.734 113.874 114.554 0.090 0.000 2.777 482 T HA -0.193 4.157 4.350 0.001 0.000 0.266 482 T C 1.753 176.449 174.700 -0.007 0.000 1.040 482 T CA 1.515 63.636 62.100 0.035 0.000 1.141 482 T CB -0.421 68.466 68.868 0.030 0.000 0.868 482 T HN 0.557 nan 8.240 nan 0.000 0.444 483 D N 1.373 121.780 120.400 0.013 0.000 2.126 483 D HA -0.117 4.523 4.640 0.001 0.000 0.190 483 D C 2.104 178.350 176.300 -0.089 0.000 1.001 483 D CA 1.228 55.204 54.000 -0.041 0.000 0.841 483 D CB -0.380 40.381 40.800 -0.064 0.000 0.949 483 D HN 0.308 nan 8.370 nan 0.000 0.446 484 L N 0.442 121.624 121.223 -0.068 0.000 2.046 484 L HA -0.167 4.173 4.340 0.001 0.000 0.208 484 L C 2.440 179.129 176.870 -0.301 0.000 1.077 484 L CA 1.417 56.180 54.840 -0.128 0.000 0.747 484 L CB -0.650 41.413 42.059 0.006 0.000 0.896 484 L HN 0.153 nan 8.230 nan 0.000 0.432 485 D N 1.166 121.404 120.400 -0.270 0.000 2.116 485 D HA -0.227 4.414 4.640 0.001 0.000 0.193 485 D C 2.147 178.131 176.300 -0.527 0.000 0.998 485 D CA 2.021 55.693 54.000 -0.546 0.000 0.836 485 D CB 0.001 40.682 40.800 -0.198 0.000 0.951 485 D HN 0.500 nan 8.370 nan 0.000 0.449 486 I N -1.477 118.921 120.570 -0.287 0.000 2.394 486 I HA -0.135 4.035 4.170 0.001 0.000 0.251 486 I C 2.555 178.536 176.117 -0.226 0.000 1.136 486 I CA 0.906 62.076 61.300 -0.216 0.000 1.425 486 I CB -0.511 37.414 38.000 -0.125 0.000 1.079 486 I HN -0.123 nan 8.210 nan 0.000 0.425 487 K N 1.552 121.803 120.400 -0.247 0.000 2.097 487 K HA -0.083 4.238 4.320 0.001 0.000 0.206 487 K C 1.664 178.143 176.600 -0.201 0.000 1.049 487 K CA 1.558 57.731 56.287 -0.190 0.000 0.933 487 K CB -0.178 32.220 32.500 -0.169 0.000 0.717 487 K HN 0.546 nan 8.250 nan 0.000 0.442 488 G N 0.363 108.925 108.800 -0.397 0.000 3.805 488 G HA2 -0.009 3.951 3.960 0.001 0.000 0.290 488 G HA3 -0.009 3.951 3.960 0.001 0.000 0.290 488 G C 0.748 175.492 174.900 -0.260 0.000 1.077 488 G CA -0.302 44.658 45.100 -0.233 0.000 0.852 488 G HN 0.073 nan 8.290 nan 0.000 0.531 489 K N 1.474 121.703 120.400 -0.285 0.000 2.002 489 K HA -0.071 4.250 4.320 0.001 0.000 0.209 489 K C 2.095 178.638 176.600 -0.094 0.000 1.048 489 K CA 1.513 57.661 56.287 -0.231 0.000 0.930 489 K CB -0.226 32.173 32.500 -0.169 0.000 0.714 489 K HN 0.168 nan 8.250 nan 0.000 0.438 490 N N 0.884 119.554 118.700 -0.050 0.000 2.120 490 N HA -0.102 4.639 4.740 0.001 0.000 0.188 490 N C 0.077 175.599 175.510 0.020 0.000 1.024 490 N CA 0.894 53.939 53.050 -0.009 0.000 0.852 490 N CB -0.089 38.397 38.487 -0.002 0.000 1.003 490 N HN 0.273 nan 8.380 nan 0.000 0.424 491 K N 1.101 121.528 120.400 0.045 0.000 2.180 491 K HA 0.169 4.489 4.320 0.001 0.000 0.251 491 K C 0.250 176.907 176.600 0.095 0.000 1.014 491 K CA -0.146 56.190 56.287 0.083 0.000 0.913 491 K CB 0.561 33.144 32.500 0.139 0.000 1.008 491 K HN -0.074 nan 8.250 nan 0.000 0.490 492 S N 0.972 116.722 115.700 0.083 0.000 2.549 492 S HA -0.011 4.460 4.470 0.001 0.000 0.286 492 S C 0.007 174.667 174.600 0.100 0.000 1.314 492 S CA -0.003 58.240 58.200 0.072 0.000 1.062 492 S CB 0.130 63.352 63.200 0.035 0.000 0.865 492 S HN 0.588 nan 8.310 nan 0.000 0.498 493 Y N 1.868 122.097 120.300 -0.118 0.000 2.912 493 Y HA 0.348 4.899 4.550 0.001 0.000 0.250 493 Y C -0.525 175.168 175.900 -0.345 0.000 1.073 493 Y CA -0.081 57.845 58.100 -0.290 0.000 1.275 493 Y CB 0.357 38.512 38.460 -0.508 0.000 1.470 493 Y HN 0.703 nan 8.280 nan 0.000 0.447 494 Y N 2.082 122.471 120.300 0.148 0.000 2.528 494 Y HA 0.486 5.037 4.550 0.001 0.000 0.335 494 Y C -2.098 173.811 175.900 0.015 0.000 1.093 494 Y CA -2.931 55.209 58.100 0.067 0.000 1.134 494 Y CB 0.682 39.211 38.460 0.115 0.000 1.253 494 Y HN -0.099 nan 8.280 nan 0.000 0.478 495 P HA 0.096 nan 4.420 nan 0.000 0.272 495 P C -0.720 176.634 177.300 0.091 0.000 1.223 495 P CA -0.017 63.196 63.100 0.188 0.000 0.784 495 P CB 0.862 32.611 31.700 0.082 0.000 0.923 496 L N 1.562 122.865 121.223 0.133 0.000 2.436 496 L HA 0.203 4.544 4.340 0.001 0.000 0.265 496 L C 1.733 178.568 176.870 -0.058 0.000 1.168 496 L CA 0.002 54.829 54.840 -0.022 0.000 0.815 496 L CB 0.291 42.370 42.059 0.033 0.000 1.109 496 L HN 0.475 nan 8.230 nan 0.000 0.462 497 T N -2.555 111.934 114.554 -0.108 0.000 2.990 497 T HA 0.236 4.587 4.350 0.001 0.000 0.250 497 T C 0.441 175.109 174.700 -0.053 0.000 1.041 497 T CA -0.081 61.971 62.100 -0.080 0.000 1.010 497 T CB 0.306 69.119 68.868 -0.091 0.000 1.003 497 T HN 0.412 nan 8.240 nan 0.000 0.499 498 K N 0.516 120.886 120.400 -0.050 0.000 2.498 498 K HA 0.685 5.006 4.320 0.001 0.000 0.254 498 K C -2.244 174.352 176.600 -0.006 0.000 0.933 498 K CA -0.901 55.366 56.287 -0.035 0.000 0.806 498 K CB 2.765 35.256 32.500 -0.014 0.000 1.301 498 K HN 0.007 nan 8.250 nan 0.000 0.432 499 L N 1.453 122.690 121.223 0.023 0.000 2.455 499 L HA 0.574 4.915 4.340 0.001 0.000 0.264 499 L C -1.481 175.505 176.870 0.194 0.000 0.968 499 L CA -0.014 54.910 54.840 0.139 0.000 0.827 499 L CB 2.094 44.263 42.059 0.183 0.000 1.317 499 L HN 0.784 nan 8.230 nan 0.000 0.407 500 S N 4.680 120.478 115.700 0.164 0.000 2.550 500 S HA 0.796 5.266 4.470 0.001 0.000 0.270 500 S C -1.129 173.497 174.600 0.044 0.000 1.145 500 S CA -0.791 57.365 58.200 -0.072 0.000 0.852 500 S CB 1.579 64.709 63.200 -0.116 0.000 1.119 500 S HN 0.807 nan 8.310 nan 0.000 0.465 501 M N 2.116 121.666 119.600 -0.083 0.000 2.395 501 M HA 0.587 5.067 4.480 0.001 0.000 0.307 501 M C -1.657 174.640 176.300 -0.006 0.000 1.091 501 M CA -0.098 55.235 55.300 0.055 0.000 0.919 501 M CB 2.235 34.948 32.600 0.187 0.000 1.662 501 M HN 0.904 nan 8.290 nan 0.000 0.440 502 T N 5.917 120.492 114.554 0.034 0.000 3.050 502 T HA 0.458 4.808 4.350 0.001 0.000 0.310 502 T C -0.622 174.099 174.700 0.034 0.000 0.978 502 T CA -0.592 61.528 62.100 0.034 0.000 1.013 502 T CB 0.676 69.564 68.868 0.033 0.000 1.000 502 T HN 0.661 nan 8.240 nan 0.000 0.447 503 I N 1.500 122.092 120.570 0.037 0.000 2.392 503 I HA 0.858 5.028 4.170 0.001 0.000 0.295 503 I C 0.074 176.097 176.117 -0.157 0.000 0.985 503 I CA -0.545 60.720 61.300 -0.058 0.000 1.221 503 I CB 1.665 39.632 38.000 -0.055 0.000 1.366 503 I HN 0.611 nan 8.210 nan 0.000 0.467 504 T N 0.899 115.282 114.554 -0.286 0.000 2.716 504 T HA 0.435 4.786 4.350 0.001 0.000 0.286 504 T C 0.055 174.506 174.700 -0.415 0.000 1.052 504 T CA -0.860 61.085 62.100 -0.258 0.000 1.024 504 T CB 0.950 69.792 68.868 -0.044 0.000 1.349 504 T HN 0.680 nan 8.240 nan 0.000 0.525 505 N N 0.225 118.827 118.700 -0.164 0.000 2.696 505 N HA -0.128 4.613 4.740 0.001 0.000 0.256 505 N C -1.159 174.270 175.510 -0.135 0.000 1.031 505 N CA 0.272 53.270 53.050 -0.086 0.000 0.730 505 N CB -1.634 36.820 38.487 -0.054 0.000 0.894 505 N HN 0.581 nan 8.380 nan 0.000 0.544 506 F N 0.233 120.201 119.950 0.030 0.000 2.429 506 F HA 0.223 4.750 4.527 -0.000 0.000 0.348 506 F C 1.217 177.017 175.800 -0.000 0.000 1.109 506 F CA -0.200 57.809 58.000 0.015 0.000 1.232 506 F CB 0.633 39.636 39.000 0.005 0.000 1.157 506 F HN -0.046 nan 8.300 nan 0.000 0.564 507 D N 3.239 123.741 120.400 0.171 0.000 2.349 507 D HA 0.288 4.929 4.640 0.001 0.000 0.232 507 D C -0.258 176.081 176.300 0.065 0.000 1.071 507 D CA -0.278 53.775 54.000 0.089 0.000 0.832 507 D CB 1.150 41.984 40.800 0.057 0.000 1.086 507 D HN 0.347 nan 8.370 nan 0.000 0.504 508 I N 1.548 122.127 120.570 0.015 0.000 2.291 508 I HA 0.398 4.569 4.170 0.001 0.000 0.292 508 I C 0.219 176.323 176.117 -0.021 0.000 1.064 508 I CA -0.646 60.633 61.300 -0.035 0.000 1.269 508 I CB -0.010 37.897 38.000 -0.155 0.000 1.418 508 I HN 0.164 nan 8.210 nan 0.000 0.485 509 I N 1.662 122.232 120.570 0.000 0.000 2.603 509 I HA 1.051 5.222 4.170 0.001 0.000 0.300 509 I C -0.385 175.738 176.117 0.011 0.000 1.017 509 I CA -0.201 61.103 61.300 0.005 0.000 1.098 509 I CB 1.851 39.858 38.000 0.012 0.000 1.279 509 I HN 0.716 nan 8.210 nan 0.000 0.437 510 D N 0.000 120.406 120.400 0.011 0.000 6.856 510 D HA 0.000 4.641 4.640 0.001 0.000 0.175 510 D CA 0.000 nan 54.000 nan 0.000 0.868 510 D CB 0.000 nan 40.800 nan 0.000 0.688 510 D HN 0.000 nan 8.370 nan 0.000 0.683