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 1gk8_1_C DATA FIRST_RESID 7 DATA SEQUENCE TKAGAGFKAG VKDYRLTYYT PDYVVRDTDI LAAFRMTPQP GVPPEECGAA DATA SEQUENCE VAAESSTGTW TTVWTDGLTS LDRYKGRCYD IEPVPGEDNQ YIAYVAYXID DATA SEQUENCE LFEEGSVTNM FTSIVGNVFG FKALRALRLE DLRIPPAYVK TFVGXPHGIQ DATA SEQUENCE VERDKLNKYG RGLLGCTIKP KLGLSAKNYG RAVYECLRGG LDFTXDDENV DATA SEQUENCE NSQPFMRWRD RFLFVAEAIY KAQAETGEVK GHYLNATAGT CEEMMKRAVX DATA SEQUENCE AKELGVPIIM HDYLTGGFTA NTSLAIYCRD NGLLLHIHRA MHAVIDRQRN DATA SEQUENCE HGIHFRVLAK ALRMSGGDHL HSGTVVGKLE GEREVTLGFV DLMRDDYVEK DATA SEQUENCE DRSRGIYFTQ DWXSMPGVMP VASGGIHVWH MPALVEIFGD DACLQFGGGT DATA SEQUENCE LGHPWGNAPG AAANRVALEA CTQARNEGRD LAREGGDVIR SAcKWSPELA DATA SEQUENCE AAcEVWKEIK FEFDTIDKL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 0.000 0.000 1.109 7 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 8 K N 2.153 122.553 120.400 -0.000 0.000 2.484 8 K HA 0.557 4.876 4.320 -0.002 0.000 0.280 8 K C 0.730 177.331 176.600 0.001 0.000 1.013 8 K CA 0.256 56.543 56.287 -0.000 0.000 1.029 8 K CB 0.467 32.967 32.500 -0.001 0.000 0.902 8 K HN 0.543 nan 8.250 nan 0.000 0.481 9 A N 3.632 126.453 122.820 0.001 0.000 2.498 9 A HA 0.316 4.634 4.320 -0.002 0.000 0.239 9 A C 0.539 178.127 177.584 0.006 0.000 1.068 9 A CA 0.291 52.331 52.037 0.004 0.000 0.766 9 A CB 0.435 19.437 19.000 0.003 0.000 1.003 9 A HN 0.905 nan 8.150 nan 0.000 0.497 10 G N -0.170 108.636 108.800 0.010 0.000 2.532 10 G HA2 0.584 4.543 3.960 -0.002 0.000 0.291 10 G HA3 0.584 4.543 3.960 -0.002 0.000 0.291 10 G C 0.385 175.295 174.900 0.017 0.000 1.349 10 G CA -0.134 44.973 45.100 0.012 0.000 1.038 10 G HN 1.577 nan 8.290 nan 0.000 0.518 11 A N -0.871 121.960 122.820 0.019 0.000 2.524 11 A HA 0.567 4.885 4.320 -0.002 0.000 0.250 11 A C 0.854 178.466 177.584 0.047 0.000 1.078 11 A CA 0.720 52.772 52.037 0.026 0.000 0.761 11 A CB -0.258 18.755 19.000 0.021 0.000 1.012 11 A HN 1.357 nan 8.150 nan 0.000 0.500 12 G N 0.390 109.225 108.800 0.058 0.000 3.209 12 G HA2 0.535 4.493 3.960 -0.002 0.000 0.236 12 G HA3 0.535 4.493 3.960 -0.002 0.000 0.236 12 G C -0.851 174.151 174.900 0.171 0.000 1.329 12 G CA -0.661 44.499 45.100 0.101 0.000 1.015 12 G HN 0.733 nan 8.290 nan 0.000 0.571 13 F N 1.035 121.007 119.950 0.037 0.000 2.424 13 F HA 0.613 5.139 4.527 -0.002 0.000 0.356 13 F C 0.260 176.076 175.800 0.026 0.000 1.110 13 F CA -1.174 56.858 58.000 0.053 0.000 1.161 13 F CB 1.102 40.163 39.000 0.101 0.000 1.115 13 F HN 0.215 nan 8.300 nan 0.000 0.507 14 K N 5.923 126.118 120.400 -0.343 0.000 2.449 14 K HA 0.700 5.018 4.320 -0.002 0.000 0.257 14 K C -0.709 175.517 176.600 -0.624 0.000 0.989 14 K CA -0.693 55.305 56.287 -0.483 0.000 0.916 14 K CB 0.983 33.364 32.500 -0.198 0.000 1.136 14 K HN 0.775 nan 8.250 nan 0.000 0.439 15 A N 3.018 125.309 122.820 -0.880 0.000 2.498 15 A HA 0.585 4.904 4.320 -0.002 0.000 0.239 15 A C 0.541 177.996 177.584 -0.215 0.000 1.068 15 A CA 0.912 52.660 52.037 -0.482 0.000 0.766 15 A CB -0.114 18.687 19.000 -0.331 0.000 1.003 15 A HN 1.050 nan 8.150 nan 0.000 0.497 16 G N -0.605 108.117 108.800 -0.129 0.000 2.355 16 G HA2 0.321 4.280 3.960 -0.002 0.000 0.619 16 G HA3 0.321 4.280 3.960 -0.002 0.000 0.619 16 G C -0.930 173.904 174.900 -0.110 0.000 1.337 16 G CA -0.449 44.592 45.100 -0.099 0.000 0.993 16 G HN 1.415 nan 8.290 nan 0.000 0.599 17 V N 1.589 121.463 119.914 -0.066 0.000 2.498 17 V HA 0.606 4.725 4.120 -0.002 0.000 0.279 17 V C 0.725 176.786 176.094 -0.056 0.000 1.048 17 V CA 0.593 62.857 62.300 -0.059 0.000 0.967 17 V CB 1.034 32.889 31.823 0.054 0.000 0.988 17 V HN 1.030 nan 8.190 nan 0.000 0.473 18 K N 2.103 122.452 120.400 -0.087 0.000 2.433 18 K HA 0.629 4.947 4.320 -0.002 0.000 0.252 18 K C -1.311 175.232 176.600 -0.096 0.000 1.015 18 K CA -1.097 55.152 56.287 -0.064 0.000 0.860 18 K CB 1.592 34.066 32.500 -0.043 0.000 1.359 18 K HN 0.321 nan 8.250 nan 0.000 0.452 19 D N 0.882 121.258 120.400 -0.040 0.000 2.443 19 D HA 0.017 4.656 4.640 -0.002 0.000 0.239 19 D C 0.548 176.866 176.300 0.029 0.000 1.136 19 D CA 0.206 54.200 54.000 -0.010 0.000 0.879 19 D CB 0.212 41.034 40.800 0.037 0.000 1.195 19 D HN 0.450 nan 8.370 nan 0.000 0.443 20 Y N 1.267 121.622 120.300 0.091 0.000 2.274 20 Y HA -0.193 4.356 4.550 -0.002 0.000 0.290 20 Y C 2.381 178.400 175.900 0.199 0.000 1.145 20 Y CA 1.111 59.306 58.100 0.158 0.000 1.203 20 Y CB -0.228 38.265 38.460 0.054 0.000 0.984 20 Y HN 0.452 nan 8.280 nan 0.000 0.533 21 R N 0.462 121.122 120.500 0.267 0.000 2.241 21 R HA -0.119 4.220 4.340 -0.002 0.000 0.224 21 R C 1.573 177.987 176.300 0.190 0.000 1.101 21 R CA 1.424 57.658 56.100 0.223 0.000 0.995 21 R CB -1.034 29.337 30.300 0.118 0.000 0.870 21 R HN 0.364 nan 8.270 nan 0.000 0.463 22 L N 0.803 122.104 121.223 0.130 0.000 2.275 22 L HA -0.055 4.284 4.340 -0.002 0.000 0.215 22 L C 1.450 178.328 176.870 0.013 0.000 1.119 22 L CA 1.360 56.240 54.840 0.067 0.000 0.790 22 L CB -0.148 41.934 42.059 0.038 0.000 0.919 22 L HN 0.284 nan 8.230 nan 0.000 0.443 23 T N -3.223 111.327 114.554 -0.006 0.000 2.987 23 T HA 0.065 4.414 4.350 -0.002 0.000 0.248 23 T C 0.915 175.391 174.700 -0.373 0.000 0.997 23 T CA 0.255 62.198 62.100 -0.262 0.000 1.013 23 T CB 0.190 68.775 68.868 -0.471 0.000 1.077 23 T HN 0.117 nan 8.240 nan 0.000 0.483 24 Y N -0.402 119.939 120.300 0.070 0.000 2.500 24 Y HA 0.426 4.975 4.550 -0.002 0.000 0.246 24 Y C -0.064 175.885 175.900 0.082 0.000 1.146 24 Y CA -1.248 56.874 58.100 0.037 0.000 1.230 24 Y CB 0.536 39.014 38.460 0.029 0.000 1.214 24 Y HN 0.163 nan 8.280 nan 0.000 0.526 25 Y N 2.370 122.720 120.300 0.082 0.000 2.434 25 Y HA 0.422 4.971 4.550 -0.002 0.000 0.341 25 Y C 0.016 175.936 175.900 0.033 0.000 0.965 25 Y CA -1.378 56.749 58.100 0.046 0.000 1.205 25 Y CB 0.628 39.109 38.460 0.034 0.000 1.121 25 Y HN 0.040 nan 8.280 nan 0.000 0.507 26 T N 5.650 120.023 114.554 -0.302 0.000 3.317 26 T HA 0.283 4.632 4.350 -0.002 0.000 0.361 26 T C -2.393 172.168 174.700 -0.232 0.000 1.499 26 T CA -1.798 60.157 62.100 -0.242 0.000 1.529 26 T CB 1.126 69.929 68.868 -0.109 0.000 0.997 26 T HN 0.454 nan 8.240 nan 0.000 0.624 27 P HA 0.079 nan 4.420 nan 0.000 0.233 27 P C 0.203 177.473 177.300 -0.050 0.000 1.167 27 P CA 0.661 63.598 63.100 -0.271 0.000 0.770 27 P CB 0.259 31.730 31.700 -0.383 0.000 0.837 28 D N -1.857 118.523 120.400 -0.033 0.000 2.363 28 D HA 0.006 4.644 4.640 -0.002 0.000 0.214 28 D C 0.361 176.686 176.300 0.041 0.000 1.093 28 D CA -0.349 53.654 54.000 0.004 0.000 0.837 28 D CB -0.474 40.318 40.800 -0.014 0.000 0.948 28 D HN 0.177 nan 8.370 nan 0.000 0.507 29 Y N 2.006 122.275 120.300 -0.052 0.000 2.526 29 Y HA 0.092 4.641 4.550 -0.002 0.000 0.330 29 Y C -0.097 175.740 175.900 -0.105 0.000 1.156 29 Y CA -0.279 57.778 58.100 -0.072 0.000 1.419 29 Y CB 0.572 38.994 38.460 -0.064 0.000 1.250 29 Y HN -0.324 nan 8.280 nan 0.000 0.540 30 V N 8.597 128.098 119.914 -0.688 0.000 2.385 30 V HA 0.191 4.309 4.120 -0.002 0.000 0.269 30 V C -0.115 175.308 176.094 -1.119 0.000 1.043 30 V CA -0.757 61.144 62.300 -0.666 0.000 0.906 30 V CB 0.472 32.063 31.823 -0.386 0.000 0.995 30 V HN 0.731 nan 8.190 nan 0.000 0.467 31 V N 4.087 123.494 119.914 -0.845 0.000 2.843 31 V HA 0.382 4.501 4.120 -0.002 0.000 0.305 31 V C 0.475 176.330 176.094 -0.397 0.000 1.065 31 V CA -0.526 61.378 62.300 -0.660 0.000 1.116 31 V CB 0.128 31.661 31.823 -0.483 0.000 0.968 31 V HN 0.840 nan 8.190 nan 0.000 0.487 32 R N 2.762 123.129 120.500 -0.220 0.000 2.528 32 R HA 0.295 4.633 4.340 -0.002 0.000 0.271 32 R C 1.020 177.271 176.300 -0.083 0.000 1.056 32 R CA -0.012 56.016 56.100 -0.120 0.000 1.117 32 R CB 0.695 30.973 30.300 -0.038 0.000 1.085 32 R HN 0.947 nan 8.270 nan 0.000 0.530 33 D N 0.172 120.534 120.400 -0.062 0.000 2.312 33 D HA -0.125 4.514 4.640 -0.002 0.000 0.211 33 D C 1.019 177.304 176.300 -0.026 0.000 0.964 33 D CA 1.181 55.155 54.000 -0.044 0.000 0.877 33 D CB -0.068 40.715 40.800 -0.028 0.000 0.924 33 D HN 0.617 nan 8.370 nan 0.000 0.515 34 T N -2.962 111.586 114.554 -0.009 0.000 3.086 34 T HA 0.047 4.396 4.350 -0.002 0.000 0.250 34 T C 0.347 175.058 174.700 0.018 0.000 1.074 34 T CA -0.534 61.574 62.100 0.014 0.000 0.988 34 T CB 0.031 68.921 68.868 0.036 0.000 0.988 34 T HN -0.183 nan 8.240 nan 0.000 0.530 35 D N 1.797 122.204 120.400 0.011 0.000 2.414 35 D HA 0.310 4.948 4.640 -0.002 0.000 0.242 35 D C -0.128 176.167 176.300 -0.007 0.000 1.129 35 D CA -0.429 53.599 54.000 0.045 0.000 0.885 35 D CB 0.671 41.507 40.800 0.060 0.000 1.198 35 D HN 0.187 nan 8.370 nan 0.000 0.437 36 I N 2.211 122.803 120.570 0.037 0.000 2.416 36 I HA 0.113 4.282 4.170 -0.002 0.000 0.288 36 I C 0.141 176.297 176.117 0.065 0.000 1.051 36 I CA -0.053 61.207 61.300 -0.067 0.000 1.375 36 I CB 0.384 38.214 38.000 -0.283 0.000 1.407 36 I HN 0.056 nan 8.210 nan 0.000 0.516 37 L N 6.123 127.253 121.223 -0.156 0.000 2.334 37 L HA 0.866 5.205 4.340 -0.002 0.000 0.276 37 L C -0.031 176.733 176.870 -0.177 0.000 1.014 37 L CA -0.790 53.952 54.840 -0.163 0.000 0.815 37 L CB 1.556 43.279 42.059 -0.560 0.000 1.268 37 L HN 0.664 nan 8.230 nan 0.000 0.428 38 A N 2.098 125.017 122.820 0.165 0.000 2.355 38 A HA 0.871 5.189 4.320 -0.002 0.000 0.317 38 A C -0.625 177.056 177.584 0.161 0.000 1.094 38 A CA -0.541 51.544 52.037 0.081 0.000 0.764 38 A CB 1.685 20.668 19.000 -0.028 0.000 1.230 38 A HN 0.754 nan 8.150 nan 0.000 0.448 39 A N 1.914 124.712 122.820 -0.038 0.000 2.267 39 A HA 0.717 5.036 4.320 -0.002 0.000 0.315 39 A C -1.148 176.096 177.584 -0.567 0.000 1.297 39 A CA -0.280 51.507 52.037 -0.417 0.000 0.865 39 A CB -0.182 18.424 19.000 -0.658 0.000 1.165 39 A HN 0.615 nan 8.150 nan 0.000 0.513 40 F N 1.472 121.220 119.950 -0.337 0.000 2.427 40 F HA 0.465 4.991 4.527 -0.002 0.000 0.346 40 F C 0.945 176.593 175.800 -0.253 0.000 1.120 40 F CA -0.379 57.463 58.000 -0.264 0.000 1.033 40 F CB 1.638 40.496 39.000 -0.237 0.000 1.126 40 F HN 0.599 nan 8.300 nan 0.000 0.462 41 R N 5.358 125.846 120.500 -0.019 0.000 2.220 41 R HA 0.390 4.729 4.340 -0.002 0.000 0.340 41 R C -0.835 175.475 176.300 0.018 0.000 1.076 41 R CA -0.225 55.873 56.100 -0.004 0.000 0.920 41 R CB 0.435 30.736 30.300 0.002 0.000 1.062 41 R HN 0.843 nan 8.270 nan 0.000 0.469 42 M N 3.893 123.512 119.600 0.032 0.000 2.294 42 M HA 0.295 4.774 4.480 -0.002 0.000 0.335 42 M C -1.237 175.114 176.300 0.084 0.000 1.079 42 M CA -0.260 55.044 55.300 0.008 0.000 0.982 42 M CB 2.133 34.711 32.600 -0.038 0.000 1.651 42 M HN 0.426 nan 8.290 nan 0.000 0.437 43 T N 6.320 120.906 114.554 0.055 0.000 2.963 43 T HA 0.471 4.820 4.350 -0.002 0.000 0.343 43 T C -2.654 172.083 174.700 0.062 0.000 1.146 43 T CA -1.144 61.005 62.100 0.082 0.000 1.016 43 T CB 0.799 69.705 68.868 0.064 0.000 1.046 43 T HN 0.441 nan 8.240 nan 0.000 0.496 44 P HA 0.167 nan 4.420 nan 0.000 0.274 44 P C 0.098 177.422 177.300 0.040 0.000 1.231 44 P CA -0.636 62.483 63.100 0.031 0.000 0.790 44 P CB 0.564 32.267 31.700 0.006 0.000 0.951 45 Q N 2.353 122.168 119.800 0.025 0.000 2.432 45 Q HA 0.111 4.449 4.340 -0.002 0.000 0.264 45 Q C -1.947 174.069 176.000 0.027 0.000 1.035 45 Q CA -1.225 54.594 55.803 0.027 0.000 0.908 45 Q CB -0.747 28.006 28.738 0.024 0.000 1.280 45 Q HN 0.340 nan 8.270 nan 0.000 0.455 46 P HA -0.051 nan 4.420 nan 0.000 0.262 46 P C 0.602 177.913 177.300 0.018 0.000 1.182 46 P CA 1.088 64.203 63.100 0.025 0.000 0.761 46 P CB 0.192 31.904 31.700 0.021 0.000 0.795 47 G N 1.487 110.297 108.800 0.016 0.000 2.195 47 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.246 47 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.246 47 G C -0.088 174.813 174.900 0.002 0.000 0.984 47 G CA -0.116 44.990 45.100 0.009 0.000 0.633 47 G HN 0.542 nan 8.290 nan 0.000 0.525 48 V N 3.097 123.009 119.914 -0.003 0.000 2.334 48 V HA 0.427 4.545 4.120 -0.002 0.000 0.267 48 V C -1.542 174.516 176.094 -0.061 0.000 1.040 48 V CA -1.544 60.743 62.300 -0.021 0.000 0.866 48 V CB 1.114 32.928 31.823 -0.014 0.000 1.019 48 V HN 0.167 nan 8.190 nan 0.000 0.468 49 P HA 0.074 nan 4.420 nan 0.000 0.265 49 P C -1.833 175.323 177.300 -0.240 0.000 1.187 49 P CA -1.018 61.999 63.100 -0.138 0.000 0.766 49 P CB 0.122 31.749 31.700 -0.122 0.000 0.820 50 P HA -0.196 nan 4.420 nan 0.000 0.216 50 P C 1.014 178.018 177.300 -0.493 0.000 1.150 50 P CA 1.621 64.358 63.100 -0.606 0.000 0.837 50 P CB 0.132 31.139 31.700 -1.156 0.000 0.786 51 E N 0.021 119.911 120.200 -0.515 0.000 2.085 51 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 51 E C 2.124 178.454 176.600 -0.451 0.000 0.994 51 E CA 1.320 57.277 56.400 -0.738 0.000 0.801 51 E CB -0.708 28.453 29.700 -0.899 0.000 0.743 51 E HN 0.281 nan 8.360 nan 0.000 0.453 52 E N 0.023 120.064 120.200 -0.265 0.000 2.107 52 E HA -0.119 4.229 4.350 -0.002 0.000 0.191 52 E C 1.878 178.400 176.600 -0.130 0.000 0.982 52 E CA 0.891 57.224 56.400 -0.112 0.000 0.809 52 E CB -0.523 29.151 29.700 -0.042 0.000 0.756 52 E HN 0.299 nan 8.360 nan 0.000 0.459 53 C N -0.303 118.883 119.300 -0.191 0.000 2.453 53 C HA 0.050 4.509 4.460 -0.002 0.000 0.277 53 C C 2.681 177.495 174.990 -0.292 0.000 1.262 53 C CA 1.391 60.277 59.018 -0.219 0.000 1.718 53 C CB -1.386 26.233 27.740 -0.202 0.000 2.031 53 C HN 0.642 nan 8.230 nan 0.000 0.480 54 G N -0.035 108.599 108.800 -0.278 0.000 2.440 54 G HA2 -0.092 3.866 3.960 -0.002 0.000 0.218 54 G HA3 -0.092 3.866 3.960 -0.002 0.000 0.218 54 G C 1.953 176.724 174.900 -0.215 0.000 1.154 54 G CA 1.138 46.091 45.100 -0.246 0.000 0.767 54 G HN 0.726 nan 8.290 nan 0.000 0.552 55 A N 1.122 123.855 122.820 -0.145 0.000 1.933 55 A HA 0.268 4.587 4.320 -0.002 0.000 0.218 55 A C 2.819 180.209 177.584 -0.325 0.000 1.175 55 A CA 2.234 54.241 52.037 -0.051 0.000 0.628 55 A CB -0.761 18.311 19.000 0.121 0.000 0.814 55 A HN 0.790 nan 8.150 nan 0.000 0.444 56 A N -0.512 121.991 122.820 -0.529 0.000 1.877 56 A HA -0.021 4.298 4.320 -0.002 0.000 0.216 56 A C 2.237 179.225 177.584 -0.994 0.000 1.186 56 A CA 1.835 53.187 52.037 -1.142 0.000 0.620 56 A CB -0.994 17.484 19.000 -0.869 0.000 0.822 56 A HN 0.394 nan 8.150 nan 0.000 0.443 57 V N -0.100 119.374 119.914 -0.734 0.000 2.295 57 V HA -0.269 3.849 4.120 -0.002 0.000 0.246 57 V C 3.072 178.846 176.094 -0.533 0.000 1.049 57 V CA 2.032 63.902 62.300 -0.717 0.000 1.024 57 V CB -1.291 30.055 31.823 -0.795 0.000 0.648 57 V HN 0.630 nan 8.190 nan 0.000 0.447 58 A N -0.084 122.492 122.820 -0.407 0.000 1.877 58 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 58 A C 2.424 179.784 177.584 -0.372 0.000 1.186 58 A CA 2.276 54.150 52.037 -0.272 0.000 0.620 58 A CB -0.830 18.091 19.000 -0.132 0.000 0.822 58 A HN 0.578 nan 8.150 nan 0.000 0.443 59 A N -0.507 121.877 122.820 -0.727 0.000 1.855 59 A HA -0.123 4.195 4.320 -0.002 0.000 0.215 59 A C 1.828 179.066 177.584 -0.577 0.000 1.191 59 A CA 1.508 52.839 52.037 -1.177 0.000 0.613 59 A CB -0.398 17.781 19.000 -1.368 0.000 0.829 59 A HN 0.483 nan 8.150 nan 0.000 0.442 60 E N 0.397 120.272 120.200 -0.542 0.000 2.502 60 E HA -0.017 4.331 4.350 -0.002 0.000 0.194 60 E C 1.134 177.639 176.600 -0.159 0.000 1.062 60 E CA 0.797 57.014 56.400 -0.305 0.000 0.867 60 E CB -0.049 29.378 29.700 -0.456 0.000 0.888 60 E HN 0.702 nan 8.360 nan 0.000 0.510 61 S N -0.978 114.650 115.700 -0.121 0.000 2.593 61 S HA 0.150 4.619 4.470 -0.002 0.000 0.236 61 S C 1.273 175.957 174.600 0.141 0.000 0.991 61 S CA 0.176 58.410 58.200 0.056 0.000 0.963 61 S CB 0.334 63.639 63.200 0.175 0.000 0.865 61 S HN 0.139 nan 8.310 nan 0.000 0.488 62 S N 1.367 117.100 115.700 0.056 0.000 4.640 62 S HA 0.182 4.650 4.470 -0.002 0.000 0.157 62 S C 1.264 175.884 174.600 0.033 0.000 0.963 62 S CA 0.580 58.833 58.200 0.088 0.000 1.235 62 S CB -0.195 63.101 63.200 0.160 0.000 1.848 62 S HN 0.536 nan 8.310 nan 0.000 0.751 63 T N -1.036 113.550 114.554 0.053 0.000 3.009 63 T HA 0.494 4.842 4.350 -0.002 0.000 0.267 63 T C 0.733 175.483 174.700 0.083 0.000 0.942 63 T CA 0.380 62.529 62.100 0.083 0.000 0.883 63 T CB 0.254 69.230 68.868 0.179 0.000 1.192 63 T HN 0.768 nan 8.240 nan 0.000 0.524 64 G N 0.260 109.065 108.800 0.008 0.000 2.441 64 G HA2 0.580 4.539 3.960 -0.002 0.000 0.334 64 G HA3 0.580 4.539 3.960 -0.002 0.000 0.334 64 G C -0.878 174.076 174.900 0.090 0.000 1.161 64 G CA -0.301 44.834 45.100 0.059 0.000 0.935 64 G HN 0.249 nan 8.290 nan 0.000 0.488 65 T N -0.902 113.737 114.554 0.142 0.000 2.676 65 T HA 0.438 4.787 4.350 -0.002 0.000 0.269 65 T C 0.601 175.436 174.700 0.224 0.000 0.952 65 T CA -0.484 61.748 62.100 0.221 0.000 1.040 65 T CB 0.785 69.739 68.868 0.144 0.000 1.352 65 T HN 0.678 nan 8.240 nan 0.000 0.554 66 W N 0.638 122.025 121.300 0.144 0.000 2.905 66 W HA 0.326 4.985 4.660 -0.002 0.000 0.251 66 W C 0.273 176.758 176.519 -0.057 0.000 1.305 66 W CA 0.253 57.633 57.345 0.059 0.000 1.465 66 W CB -0.937 28.586 29.460 0.106 0.000 1.122 66 W HN 0.522 nan 8.180 nan 0.000 0.659 67 T N 1.008 115.086 114.554 -0.794 0.000 2.896 67 T HA 0.338 4.686 4.350 -0.002 0.000 0.297 67 T C -0.471 173.993 174.700 -0.394 0.000 1.108 67 T CA -0.288 61.375 62.100 -0.729 0.000 1.004 67 T CB 1.890 69.922 68.868 -1.394 0.000 1.159 67 T HN -0.218 nan 8.240 nan 0.000 0.499 68 T N 2.691 117.130 114.554 -0.192 0.000 2.870 68 T HA 0.453 4.802 4.350 -0.002 0.000 0.300 68 T C 0.217 174.972 174.700 0.091 0.000 0.989 68 T CA -0.366 61.727 62.100 -0.012 0.000 1.139 68 T CB 0.162 69.068 68.868 0.064 0.000 0.920 68 T HN 0.655 nan 8.240 nan 0.000 0.537 69 V N 2.878 122.800 119.914 0.014 0.000 2.581 69 V HA 0.498 4.617 4.120 -0.002 0.000 0.303 69 V C 1.127 177.053 176.094 -0.280 0.000 1.041 69 V CA -1.155 61.064 62.300 -0.136 0.000 0.907 69 V CB 1.370 33.032 31.823 -0.268 0.000 0.994 69 V HN 1.050 nan 8.190 nan 0.000 0.442 70 W N 2.255 123.115 121.300 -0.733 0.000 2.519 70 W HA -0.062 4.596 4.660 -0.002 0.000 0.266 70 W C 1.404 177.678 176.519 -0.408 0.000 1.253 70 W CA 1.236 57.978 57.345 -1.004 0.000 1.274 70 W CB -1.562 26.954 29.460 -1.574 0.000 1.114 70 W HN 0.745 nan 8.180 nan 0.000 0.596 71 T N -1.096 112.833 114.554 -1.042 0.000 3.007 71 T HA -0.189 4.159 4.350 -0.002 0.000 0.270 71 T C 1.109 175.595 174.700 -0.357 0.000 1.107 71 T CA 1.470 63.031 62.100 -0.898 0.000 1.118 71 T CB -0.571 67.662 68.868 -1.058 0.000 0.889 71 T HN -0.093 nan 8.240 nan 0.000 0.506 72 D N 2.183 122.441 120.400 -0.236 0.000 2.158 72 D HA -0.068 4.571 4.640 -0.002 0.000 0.197 72 D C 2.341 178.622 176.300 -0.033 0.000 0.995 72 D CA 1.499 55.442 54.000 -0.094 0.000 0.846 72 D CB -0.942 39.836 40.800 -0.037 0.000 0.941 72 D HN 0.601 nan 8.370 nan 0.000 0.456 73 G N 0.186 108.986 108.800 0.000 0.000 2.509 73 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.218 73 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.218 73 G C 1.629 176.559 174.900 0.050 0.000 1.124 73 G CA 0.076 45.206 45.100 0.050 0.000 0.776 73 G HN 0.281 nan 8.290 nan 0.000 0.547 74 L N -0.321 120.919 121.223 0.028 0.000 2.395 74 L HA 0.147 4.486 4.340 -0.002 0.000 0.218 74 L C 1.754 178.638 176.870 0.023 0.000 1.130 74 L CA 0.521 55.380 54.840 0.032 0.000 0.826 74 L CB -0.060 42.007 42.059 0.012 0.000 0.941 74 L HN 0.219 nan 8.230 nan 0.000 0.451 75 T N -2.395 112.170 114.554 0.019 0.000 2.718 75 T HA 0.296 4.644 4.350 -0.002 0.000 0.267 75 T C -0.426 174.329 174.700 0.091 0.000 0.957 75 T CA -0.467 61.673 62.100 0.067 0.000 1.025 75 T CB 1.931 70.825 68.868 0.043 0.000 1.355 75 T HN -0.120 nan 8.240 nan 0.000 0.572 76 S N 1.576 117.374 115.700 0.164 0.000 2.601 76 S HA 0.369 4.838 4.470 -0.002 0.000 0.312 76 S C 0.807 175.470 174.600 0.105 0.000 1.107 76 S CA -0.703 57.545 58.200 0.081 0.000 1.129 76 S CB 0.311 63.513 63.200 0.003 0.000 0.982 76 S HN 0.557 nan 8.310 nan 0.000 0.469 77 L N 4.318 125.576 121.223 0.057 0.000 2.131 77 L HA 0.029 4.368 4.340 -0.002 0.000 0.210 77 L C 1.752 178.599 176.870 -0.039 0.000 1.092 77 L CA 1.801 56.663 54.840 0.037 0.000 0.759 77 L CB -0.508 41.538 42.059 -0.021 0.000 0.903 77 L HN 0.603 nan 8.230 nan 0.000 0.435 78 D N -0.829 119.526 120.400 -0.075 0.000 2.133 78 D HA -0.247 4.392 4.640 -0.002 0.000 0.195 78 D C 2.304 178.515 176.300 -0.149 0.000 0.997 78 D CA 1.188 55.121 54.000 -0.110 0.000 0.840 78 D CB -0.081 40.667 40.800 -0.087 0.000 0.947 78 D HN 0.289 nan 8.370 nan 0.000 0.452 79 R N -0.924 119.444 120.500 -0.220 0.000 2.092 79 R HA -0.126 4.213 4.340 -0.002 0.000 0.231 79 R C 1.498 177.509 176.300 -0.481 0.000 1.119 79 R CA 1.137 56.979 56.100 -0.429 0.000 0.970 79 R CB 0.007 29.876 30.300 -0.718 0.000 0.864 79 R HN 0.239 nan 8.270 nan 0.000 0.440 80 Y N 0.408 120.686 120.300 -0.036 0.000 2.498 80 Y HA 0.148 4.697 4.550 -0.002 0.000 0.259 80 Y C 0.152 176.043 175.900 -0.016 0.000 1.086 80 Y CA -0.244 57.839 58.100 -0.028 0.000 1.287 80 Y CB 0.189 38.632 38.460 -0.029 0.000 1.146 80 Y HN -0.056 nan 8.280 nan 0.000 0.523 81 K N 1.276 121.733 120.400 0.096 0.000 2.436 81 K HA 0.295 4.614 4.320 -0.002 0.000 0.275 81 K C 0.620 177.250 176.600 0.049 0.000 0.999 81 K CA 0.113 56.473 56.287 0.122 0.000 0.980 81 K CB 0.558 33.063 32.500 0.008 0.000 0.919 81 K HN 0.141 nan 8.250 nan 0.000 0.484 82 G N 2.524 111.386 108.800 0.102 0.000 2.491 82 G HA2 0.164 4.123 3.960 -0.002 0.000 0.242 82 G HA3 0.164 4.123 3.960 -0.002 0.000 0.242 82 G C -0.763 174.103 174.900 -0.057 0.000 1.266 82 G CA -0.822 44.212 45.100 -0.109 0.000 0.844 82 G HN 0.647 nan 8.290 nan 0.000 0.571 83 R N 0.614 121.004 120.500 -0.183 0.000 2.483 83 R HA 0.262 4.600 4.340 -0.002 0.000 0.303 83 R C -0.872 175.451 176.300 0.039 0.000 0.987 83 R CA -0.626 55.409 56.100 -0.109 0.000 0.881 83 R CB 1.669 31.743 30.300 -0.376 0.000 1.177 83 R HN 0.525 nan 8.270 nan 0.000 0.451 84 C N 5.382 124.735 119.300 0.087 0.000 2.520 84 C HA 0.178 4.637 4.460 -0.002 0.000 0.369 84 C C 1.047 176.141 174.990 0.174 0.000 1.244 84 C CA -0.394 58.704 59.018 0.133 0.000 1.677 84 C CB -1.197 26.639 27.740 0.160 0.000 2.324 84 C HN 0.982 nan 8.230 nan 0.000 0.557 85 Y N 2.012 122.397 120.300 0.142 0.000 2.444 85 Y HA 0.531 5.079 4.550 -0.002 0.000 0.249 85 Y C 0.197 176.170 175.900 0.122 0.000 1.134 85 Y CA -0.432 57.728 58.100 0.100 0.000 1.261 85 Y CB 0.041 38.620 38.460 0.199 0.000 1.143 85 Y HN 0.518 nan 8.280 nan 0.000 0.523 86 D N 0.548 120.879 120.400 -0.114 0.000 2.769 86 D HA 0.447 5.085 4.640 -0.002 0.000 0.219 86 D C -1.677 174.734 176.300 0.185 0.000 1.245 86 D CA -0.366 53.655 54.000 0.035 0.000 0.801 86 D CB 1.882 42.619 40.800 -0.104 0.000 1.598 86 D HN 0.188 nan 8.370 nan 0.000 0.485 87 I N 2.599 123.304 120.570 0.225 0.000 2.478 87 I HA 0.315 4.484 4.170 -0.002 0.000 0.287 87 I C -0.587 175.668 176.117 0.230 0.000 1.042 87 I CA -0.720 60.701 61.300 0.201 0.000 1.067 87 I CB 1.997 40.044 38.000 0.077 0.000 1.233 87 I HN 0.271 nan 8.210 nan 0.000 0.431 88 E N 7.375 127.738 120.200 0.272 0.000 2.199 88 E HA 0.535 4.883 4.350 -0.002 0.000 0.265 88 E C -2.867 173.872 176.600 0.232 0.000 0.882 88 E CA -2.251 54.291 56.400 0.237 0.000 0.759 88 E CB 2.038 31.873 29.700 0.225 0.000 1.148 88 E HN 0.138 nan 8.360 nan 0.000 0.412 89 P HA -0.025 nan 4.420 nan 0.000 0.268 89 P C -0.135 177.133 177.300 -0.053 0.000 1.205 89 P CA -0.346 62.744 63.100 -0.016 0.000 0.771 89 P CB 0.807 32.499 31.700 -0.013 0.000 0.858 90 V N 5.851 125.678 119.914 -0.144 0.000 2.408 90 V HA 0.155 4.274 4.120 -0.002 0.000 0.267 90 V C -1.886 174.162 176.094 -0.077 0.000 1.047 90 V CA -1.639 60.616 62.300 -0.076 0.000 0.937 90 V CB 0.343 32.123 31.823 -0.071 0.000 0.999 90 V HN 0.524 nan 8.190 nan 0.000 0.472 91 P HA 0.213 nan 4.420 nan 0.000 0.264 91 P C 0.996 178.278 177.300 -0.031 0.000 1.193 91 P CA 1.197 64.277 63.100 -0.033 0.000 0.763 91 P CB 0.583 32.272 31.700 -0.018 0.000 0.810 92 G N 1.426 110.207 108.800 -0.032 0.000 2.195 92 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.246 92 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.246 92 G C -0.159 174.721 174.900 -0.034 0.000 0.984 92 G CA -0.311 44.774 45.100 -0.025 0.000 0.633 92 G HN 0.539 nan 8.290 nan 0.000 0.525 93 E N 0.233 120.397 120.200 -0.059 0.000 2.218 93 E HA 0.471 4.819 4.350 -0.002 0.000 0.263 93 E C -0.420 176.106 176.600 -0.123 0.000 0.879 93 E CA -0.612 55.740 56.400 -0.080 0.000 0.762 93 E CB 1.562 31.207 29.700 -0.092 0.000 1.166 93 E HN 0.179 nan 8.360 nan 0.000 0.415 94 D N 0.967 121.311 120.400 -0.094 0.000 2.354 94 D HA -0.028 4.610 4.640 -0.002 0.000 0.209 94 D C 0.594 176.825 176.300 -0.115 0.000 1.015 94 D CA 0.450 54.395 54.000 -0.092 0.000 0.867 94 D CB 0.313 41.090 40.800 -0.039 0.000 0.933 94 D HN 0.153 nan 8.370 nan 0.000 0.520 95 N N 0.362 118.984 118.700 -0.131 0.000 2.466 95 N HA 0.081 4.820 4.740 -0.002 0.000 0.272 95 N C -1.341 174.090 175.510 -0.131 0.000 1.455 95 N CA -0.115 52.890 53.050 -0.077 0.000 0.875 95 N CB 0.352 38.852 38.487 0.023 0.000 1.372 95 N HN -0.071 nan 8.380 nan 0.000 0.492 96 Q N 0.512 120.089 119.800 -0.373 0.000 2.347 96 Q HA 0.387 4.726 4.340 -0.002 0.000 0.271 96 Q C -1.641 174.044 176.000 -0.525 0.000 1.064 96 Q CA -0.650 54.997 55.803 -0.260 0.000 0.800 96 Q CB 1.689 30.355 28.738 -0.119 0.000 1.304 96 Q HN 0.221 nan 8.270 nan 0.000 0.438 97 Y N 1.630 121.924 120.300 -0.009 0.000 2.524 97 Y HA 0.445 4.994 4.550 -0.002 0.000 0.347 97 Y C -0.325 175.558 175.900 -0.027 0.000 1.005 97 Y CA -1.109 56.985 58.100 -0.010 0.000 1.025 97 Y CB 1.473 39.918 38.460 -0.025 0.000 1.275 97 Y HN 0.438 nan 8.280 nan 0.000 0.460 98 I N 2.750 123.394 120.570 0.125 0.000 2.297 98 I HA 0.446 4.614 4.170 -0.002 0.000 0.291 98 I C 0.118 176.184 176.117 -0.085 0.000 1.033 98 I CA -0.739 60.539 61.300 -0.038 0.000 1.253 98 I CB 0.386 38.343 38.000 -0.073 0.000 1.396 98 I HN 0.695 nan 8.210 nan 0.000 0.476 99 A N 7.509 130.254 122.820 -0.124 0.000 2.276 99 A HA 0.634 4.952 4.320 -0.002 0.000 0.316 99 A C -1.169 176.310 177.584 -0.176 0.000 1.229 99 A CA -0.370 51.621 52.037 -0.077 0.000 0.851 99 A CB 0.279 19.251 19.000 -0.047 0.000 1.165 99 A HN 0.532 nan 8.150 nan 0.000 0.513 100 Y N 1.583 121.834 120.300 -0.081 0.000 2.328 100 Y HA 0.489 5.038 4.550 -0.002 0.000 0.337 100 Y C 0.096 175.854 175.900 -0.237 0.000 1.008 100 Y CA -0.399 57.588 58.100 -0.188 0.000 1.129 100 Y CB 1.844 39.957 38.460 -0.577 0.000 1.185 100 Y HN 0.385 nan 8.280 nan 0.000 0.476 101 V N 3.052 123.104 119.914 0.230 0.000 2.588 101 V HA 0.780 4.898 4.120 -0.002 0.000 0.304 101 V C -0.383 175.855 176.094 0.241 0.000 1.042 101 V CA -1.071 61.335 62.300 0.176 0.000 0.877 101 V CB 1.610 33.474 31.823 0.069 0.000 0.996 101 V HN 0.852 nan 8.190 nan 0.000 0.425 102 A N 4.406 127.334 122.820 0.180 0.000 2.304 102 A HA 0.891 5.209 4.320 -0.002 0.000 0.323 102 A C -1.271 176.202 177.584 -0.184 0.000 1.195 102 A CA -0.314 51.775 52.037 0.086 0.000 0.826 102 A CB 0.570 19.640 19.000 0.118 0.000 1.184 102 A HN 0.732 nan 8.150 nan 0.000 0.496 106 D N 1.680 122.163 120.400 0.139 0.000 2.311 106 D HA -0.043 4.596 4.640 -0.002 0.000 0.212 106 D C 2.037 178.369 176.300 0.054 0.000 0.972 106 D CA 1.230 55.311 54.000 0.136 0.000 0.887 106 D CB 0.020 40.954 40.800 0.224 0.000 0.915 106 D HN 0.437 nan 8.370 nan 0.000 0.497 107 L N -0.798 120.365 121.223 -0.101 0.000 2.376 107 L HA -0.012 4.326 4.340 -0.002 0.000 0.219 107 L C 0.185 176.690 176.870 -0.608 0.000 1.133 107 L CA 0.373 54.957 54.840 -0.426 0.000 0.816 107 L CB -0.157 41.479 42.059 -0.705 0.000 0.933 107 L HN -0.094 nan 8.230 nan 0.000 0.449 108 F N -0.420 119.492 119.950 -0.063 0.000 2.480 108 F HA 0.299 4.825 4.527 -0.002 0.000 0.329 108 F C 0.658 176.487 175.800 0.049 0.000 1.091 108 F CA -1.126 56.830 58.000 -0.074 0.000 0.972 108 F CB 1.020 39.786 39.000 -0.389 0.000 1.150 108 F HN -0.191 nan 8.300 nan 0.000 0.467 109 E N 1.897 122.253 120.200 0.260 0.000 2.324 109 E HA 0.096 4.444 4.350 -0.002 0.000 0.271 109 E C -0.718 176.026 176.600 0.241 0.000 1.028 109 E CA -0.505 56.007 56.400 0.187 0.000 0.890 109 E CB 0.522 30.286 29.700 0.107 0.000 1.004 109 E HN 0.500 nan 8.360 nan 0.000 0.431 110 E N 2.475 122.755 120.200 0.133 0.000 2.465 110 E HA 0.136 4.484 4.350 -0.002 0.000 0.260 110 E C 0.903 177.288 176.600 -0.359 0.000 0.980 110 E CA 1.326 57.699 56.400 -0.044 0.000 0.927 110 E CB 0.482 30.154 29.700 -0.047 0.000 0.934 110 E HN 0.800 nan 8.360 nan 0.000 0.459 111 G N 2.521 110.700 108.800 -1.035 0.000 2.166 111 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.260 111 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.260 111 G C 0.293 174.732 174.900 -0.769 0.000 0.986 111 G CA 0.500 44.752 45.100 -1.412 0.000 0.683 111 G HN 0.540 nan 8.290 nan 0.000 0.527 112 S N -0.539 114.960 115.700 -0.336 0.000 2.622 112 S HA 0.531 5.000 4.470 -0.002 0.000 0.283 112 S C 1.486 176.226 174.600 0.234 0.000 1.197 112 S CA 0.112 58.338 58.200 0.042 0.000 1.146 112 S CB 1.227 64.465 63.200 0.063 0.000 1.007 112 S HN 0.548 nan 8.310 nan 0.000 0.478 113 V N 4.678 124.714 119.914 0.202 0.000 2.407 113 V HA -0.135 3.984 4.120 -0.002 0.000 0.248 113 V C 2.603 178.550 176.094 -0.244 0.000 1.055 113 V CA 2.482 64.701 62.300 -0.135 0.000 1.049 113 V CB -1.065 30.375 31.823 -0.638 0.000 0.662 113 V HN 0.833 nan 8.190 nan 0.000 0.455 114 T N 0.156 114.629 114.554 -0.136 0.000 2.653 114 T HA -0.296 4.053 4.350 -0.002 0.000 0.268 114 T C 1.920 176.680 174.700 0.100 0.000 1.035 114 T CA 2.109 64.208 62.100 -0.001 0.000 1.154 114 T CB -0.530 68.386 68.868 0.080 0.000 0.862 114 T HN 0.588 nan 8.240 nan 0.000 0.441 115 N N 0.442 119.224 118.700 0.137 0.000 2.142 115 N HA -0.087 4.652 4.740 -0.002 0.000 0.186 115 N C 2.122 177.794 175.510 0.271 0.000 1.023 115 N CA 1.233 54.392 53.050 0.182 0.000 0.852 115 N CB -0.230 38.368 38.487 0.185 0.000 0.998 115 N HN 0.413 nan 8.380 nan 0.000 0.424 116 M N -0.231 119.579 119.600 0.349 0.000 2.080 116 M HA -0.181 4.297 4.480 -0.002 0.000 0.260 116 M C 1.522 178.020 176.300 0.331 0.000 1.068 116 M CA 1.591 57.124 55.300 0.389 0.000 1.109 116 M CB -0.187 32.568 32.600 0.257 0.000 1.342 116 M HN 0.030 nan 8.290 nan 0.000 0.405 117 F N 0.544 120.498 119.950 0.007 0.000 2.171 117 F HA -0.149 4.377 4.527 -0.002 0.000 0.300 117 F C 2.530 178.356 175.800 0.043 0.000 1.090 117 F CA 1.681 59.680 58.000 -0.001 0.000 1.293 117 F CB -1.372 37.610 39.000 -0.031 0.000 1.013 117 F HN 0.200 nan 8.300 nan 0.000 0.486 118 T N -1.105 113.593 114.554 0.240 0.000 2.746 118 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 118 T C 2.351 177.115 174.700 0.107 0.000 1.039 118 T CA 1.709 63.901 62.100 0.152 0.000 1.142 118 T CB -0.412 68.529 68.868 0.122 0.000 0.866 118 T HN 0.155 nan 8.240 nan 0.000 0.444 119 S N 0.933 116.685 115.700 0.087 0.000 2.338 119 S HA 0.066 4.535 4.470 -0.002 0.000 0.218 119 S C 2.067 176.689 174.600 0.035 0.000 1.032 119 S CA 0.917 59.129 58.200 0.020 0.000 0.999 119 S CB -0.340 62.805 63.200 -0.093 0.000 0.905 119 S HN 0.407 nan 8.310 nan 0.000 0.439 120 I N 1.409 121.982 120.570 0.005 0.000 2.439 120 I HA -0.053 4.116 4.170 -0.002 0.000 0.251 120 I C 1.577 177.836 176.117 0.237 0.000 1.139 120 I CA 0.938 62.261 61.300 0.039 0.000 1.438 120 I CB -0.070 37.854 38.000 -0.128 0.000 1.085 120 I HN 0.254 nan 8.210 nan 0.000 0.427 121 V N -3.099 116.896 119.914 0.135 0.000 3.253 121 V HA 0.474 4.592 4.120 -0.002 0.000 0.320 121 V C 1.547 177.722 176.094 0.135 0.000 1.442 121 V CA 0.275 62.690 62.300 0.192 0.000 1.097 121 V CB -0.302 31.400 31.823 -0.202 0.000 1.008 121 V HN 0.207 nan 8.190 nan 0.000 0.463 122 G N 1.645 110.535 108.800 0.150 0.000 2.414 122 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.215 122 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.215 122 G C 1.182 176.180 174.900 0.163 0.000 1.188 122 G CA 1.284 46.463 45.100 0.132 0.000 0.783 122 G HN 0.544 nan 8.290 nan 0.000 0.537 123 N N -0.696 118.129 118.700 0.208 0.000 2.297 123 N HA 0.007 4.745 4.740 -0.002 0.000 0.208 123 N C 2.203 177.937 175.510 0.372 0.000 1.176 123 N CA 0.833 54.040 53.050 0.261 0.000 0.882 123 N CB 0.473 39.123 38.487 0.270 0.000 1.134 123 N HN 0.257 nan 8.380 nan 0.000 0.489 124 V N -1.201 118.865 119.914 0.253 0.000 2.759 124 V HA -0.020 4.099 4.120 -0.002 0.000 0.256 124 V C 1.617 177.774 176.094 0.104 0.000 1.080 124 V CA 1.229 63.538 62.300 0.016 0.000 1.101 124 V CB -1.142 30.464 31.823 -0.362 0.000 0.698 124 V HN -0.075 nan 8.190 nan 0.000 0.477 125 F N 2.499 122.504 119.950 0.092 0.000 2.502 125 F HA 0.298 4.824 4.527 -0.002 0.000 0.298 125 F C 2.327 178.253 175.800 0.210 0.000 1.111 125 F CA 1.064 59.139 58.000 0.125 0.000 1.445 125 F CB -0.695 38.363 39.000 0.096 0.000 1.081 125 F HN 0.335 nan 8.300 nan 0.000 0.558 126 G N -1.570 107.446 108.800 0.361 0.000 3.189 126 G HA2 0.039 3.998 3.960 -0.002 0.000 0.225 126 G HA3 0.039 3.998 3.960 -0.002 0.000 0.225 126 G C 0.140 175.125 174.900 0.140 0.000 1.159 126 G CA -0.204 45.024 45.100 0.214 0.000 0.763 126 G HN 0.011 nan 8.290 nan 0.000 0.549 127 F N 1.247 121.205 119.950 0.013 0.000 2.529 127 F HA 0.231 4.757 4.527 -0.002 0.000 0.365 127 F C 1.725 177.517 175.800 -0.014 0.000 1.102 127 F CA -0.005 57.984 58.000 -0.019 0.000 1.271 127 F CB 1.208 40.167 39.000 -0.068 0.000 1.120 127 F HN -0.054 nan 8.300 nan 0.000 0.579 128 K N 2.497 122.906 120.400 0.014 0.000 2.147 128 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 128 K C 1.913 178.551 176.600 0.063 0.000 1.049 128 K CA 1.233 57.530 56.287 0.017 0.000 0.936 128 K CB -0.143 32.337 32.500 -0.034 0.000 0.722 128 K HN 0.701 nan 8.250 nan 0.000 0.446 129 A N 1.199 124.091 122.820 0.121 0.000 2.209 129 A HA 0.017 4.336 4.320 -0.002 0.000 0.212 129 A C 0.724 178.340 177.584 0.053 0.000 1.158 129 A CA 0.485 52.579 52.037 0.094 0.000 0.742 129 A CB -0.502 18.577 19.000 0.132 0.000 0.790 129 A HN 0.251 nan 8.150 nan 0.000 0.472 130 L N -5.871 115.387 121.223 0.059 0.000 2.341 130 L HA 0.685 5.024 4.340 -0.002 0.000 0.267 130 L C 0.551 177.449 176.870 0.047 0.000 1.009 130 L CA -0.784 54.071 54.840 0.024 0.000 0.819 130 L CB 1.370 43.410 42.059 -0.033 0.000 1.323 130 L HN -0.030 nan 8.230 nan 0.000 0.425 131 R N 1.346 121.872 120.500 0.045 0.000 2.189 131 R HA 0.662 5.000 4.340 -0.002 0.000 0.203 131 R C -0.021 176.327 176.300 0.079 0.000 1.012 131 R CA 0.666 56.795 56.100 0.048 0.000 1.015 131 R CB 0.437 30.761 30.300 0.039 0.000 0.938 131 R HN 0.855 nan 8.270 nan 0.000 0.472 132 A N 0.748 123.639 122.820 0.119 0.000 2.605 132 A HA 0.601 4.919 4.320 -0.002 0.000 0.294 132 A C -2.085 175.592 177.584 0.155 0.000 1.062 132 A CA -0.624 51.573 52.037 0.267 0.000 0.682 132 A CB 1.705 20.831 19.000 0.210 0.000 1.278 132 A HN 0.040 nan 8.150 nan 0.000 0.410 133 L N 0.691 121.995 121.223 0.135 0.000 2.526 133 L HA 0.766 5.104 4.340 -0.002 0.000 0.263 133 L C -0.700 176.058 176.870 -0.186 0.000 0.943 133 L CA -0.085 54.620 54.840 -0.226 0.000 0.859 133 L CB 1.935 43.580 42.059 -0.691 0.000 1.313 133 L HN 0.837 nan 8.230 nan 0.000 0.406 134 R N 4.176 124.667 120.500 -0.014 0.000 2.532 134 R HA 0.556 4.895 4.340 -0.002 0.000 0.297 134 R C -1.756 174.612 176.300 0.113 0.000 0.984 134 R CA -0.904 55.267 56.100 0.119 0.000 0.884 134 R CB 1.681 32.032 30.300 0.086 0.000 1.182 134 R HN 0.668 nan 8.270 nan 0.000 0.442 135 L N 4.718 126.043 121.223 0.170 0.000 2.325 135 L HA 0.202 4.541 4.340 -0.002 0.000 0.284 135 L C 0.789 177.563 176.870 -0.161 0.000 1.089 135 L CA 0.589 55.345 54.840 -0.140 0.000 0.836 135 L CB 1.002 42.971 42.059 -0.148 0.000 1.184 135 L HN 0.708 nan 8.230 nan 0.000 0.444 136 E N 2.260 122.268 120.200 -0.320 0.000 2.140 136 E HA 0.078 4.427 4.350 -0.002 0.000 0.191 136 E C -0.199 176.213 176.600 -0.313 0.000 0.973 136 E CA 0.542 56.727 56.400 -0.358 0.000 0.829 136 E CB 0.398 29.608 29.700 -0.818 0.000 0.781 136 E HN 0.682 nan 8.360 nan 0.000 0.466 137 D N -1.136 119.077 120.400 -0.312 0.000 2.623 137 D HA 0.392 5.030 4.640 -0.002 0.000 0.241 137 D C -1.512 174.851 176.300 0.106 0.000 1.241 137 D CA -0.465 53.510 54.000 -0.042 0.000 0.788 137 D CB 1.442 42.261 40.800 0.032 0.000 1.413 137 D HN -0.158 nan 8.370 nan 0.000 0.429 138 L N 1.404 122.705 121.223 0.130 0.000 2.410 138 L HA 0.503 4.841 4.340 -0.002 0.000 0.270 138 L C -0.166 176.631 176.870 -0.121 0.000 0.983 138 L CA -0.927 53.894 54.840 -0.032 0.000 0.822 138 L CB 2.226 44.215 42.059 -0.116 0.000 1.285 138 L HN 0.171 nan 8.230 nan 0.000 0.409 139 R N 4.275 124.477 120.500 -0.497 0.000 2.205 139 R HA 0.358 4.697 4.340 -0.002 0.000 0.342 139 R C -0.936 175.157 176.300 -0.344 0.000 1.058 139 R CA -0.594 55.222 56.100 -0.473 0.000 0.904 139 R CB 0.449 30.298 30.300 -0.751 0.000 1.089 139 R HN 0.433 nan 8.270 nan 0.000 0.471 140 I N 8.050 128.421 120.570 -0.332 0.000 2.287 140 I HA 0.253 4.422 4.170 -0.002 0.000 0.290 140 I C -1.920 174.049 176.117 -0.247 0.000 1.069 140 I CA -2.885 58.249 61.300 -0.276 0.000 1.237 140 I CB 0.873 38.665 38.000 -0.346 0.000 1.418 140 I HN 0.260 nan 8.210 nan 0.000 0.481 141 P HA 0.192 nan 4.420 nan 0.000 0.272 141 P C -2.226 175.055 177.300 -0.031 0.000 1.223 141 P CA -1.306 61.743 63.100 -0.085 0.000 0.784 141 P CB 0.430 32.107 31.700 -0.039 0.000 0.923 142 P HA -0.223 nan 4.420 nan 0.000 0.216 142 P C 1.521 178.862 177.300 0.069 0.000 1.154 142 P CA 2.465 65.579 63.100 0.024 0.000 0.865 142 P CB -0.474 31.247 31.700 0.035 0.000 0.789 143 A N -2.283 120.585 122.820 0.079 0.000 2.019 143 A HA -0.217 4.101 4.320 -0.002 0.000 0.219 143 A C 2.166 179.864 177.584 0.190 0.000 1.164 143 A CA 1.339 53.442 52.037 0.110 0.000 0.644 143 A CB -1.610 17.447 19.000 0.095 0.000 0.805 143 A HN 0.167 nan 8.150 nan 0.000 0.449 144 Y N -0.116 120.212 120.300 0.047 0.000 2.347 144 Y HA 0.007 4.556 4.550 -0.002 0.000 0.294 144 Y C 2.326 178.363 175.900 0.229 0.000 1.117 144 Y CA 0.886 59.048 58.100 0.104 0.000 1.184 144 Y CB -0.198 38.280 38.460 0.031 0.000 1.047 144 Y HN 0.050 nan 8.280 nan 0.000 0.546 145 V N 0.750 120.735 119.914 0.119 0.000 2.324 145 V HA -0.332 3.787 4.120 -0.002 0.000 0.250 145 V C 2.218 178.423 176.094 0.184 0.000 1.060 145 V CA 2.091 64.452 62.300 0.102 0.000 1.042 145 V CB -0.531 31.339 31.823 0.078 0.000 0.650 145 V HN 0.237 nan 8.190 nan 0.000 0.450 146 K N 0.553 121.028 120.400 0.125 0.000 2.442 146 K HA -0.080 4.238 4.320 -0.002 0.000 0.198 146 K C 2.055 178.683 176.600 0.047 0.000 1.042 146 K CA 1.496 57.838 56.287 0.091 0.000 0.958 146 K CB -0.751 31.791 32.500 0.070 0.000 0.766 146 K HN 0.767 nan 8.250 nan 0.000 0.474 147 T N -2.145 112.409 114.554 -0.001 0.000 3.148 147 T HA 0.088 4.437 4.350 -0.002 0.000 0.253 147 T C 0.482 174.959 174.700 -0.372 0.000 1.134 147 T CA -0.156 61.829 62.100 -0.191 0.000 1.051 147 T CB -0.230 68.456 68.868 -0.304 0.000 0.959 147 T HN -0.163 nan 8.240 nan 0.000 0.525 148 F N 0.489 120.349 119.950 -0.150 0.000 2.422 148 F HA 0.534 5.060 4.527 -0.002 0.000 0.333 148 F C 1.361 177.115 175.800 -0.077 0.000 1.095 148 F CA -1.387 56.537 58.000 -0.126 0.000 1.038 148 F CB 1.570 40.484 39.000 -0.143 0.000 1.156 148 F HN -0.262 nan 8.300 nan 0.000 0.483 149 V N 2.241 122.197 119.914 0.070 0.000 2.343 149 V HA -0.021 4.098 4.120 -0.002 0.000 0.247 149 V C 1.388 177.504 176.094 0.037 0.000 1.051 149 V CA 1.600 63.917 62.300 0.029 0.000 1.036 149 V CB -1.365 30.455 31.823 -0.005 0.000 0.654 149 V HN 1.162 nan 8.190 nan 0.000 0.451 153 H N -0.710 118.334 119.070 -0.043 0.000 1.955 153 H HA 0.483 5.038 4.556 -0.002 0.000 0.196 153 H C 1.017 176.331 175.328 -0.022 0.000 0.891 153 H CA 1.278 57.310 56.048 -0.026 0.000 1.001 153 H CB 0.427 30.177 29.762 -0.019 0.000 1.195 153 H HN 0.322 nan 8.280 nan 0.000 0.384 154 G N 1.123 109.977 108.800 0.089 0.000 2.746 154 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.685 154 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.685 154 G C 0.809 175.751 174.900 0.069 0.000 1.350 154 G CA -0.020 45.102 45.100 0.037 0.000 0.837 154 G HN 0.219 nan 8.290 nan 0.000 0.564 155 I N 0.197 120.795 120.570 0.047 0.000 2.163 155 I HA -0.260 3.908 4.170 -0.002 0.000 0.243 155 I C 2.985 179.150 176.117 0.080 0.000 1.085 155 I CA 2.383 63.722 61.300 0.064 0.000 1.347 155 I CB -0.315 37.712 38.000 0.044 0.000 1.044 155 I HN 0.621 nan 8.210 nan 0.000 0.408 156 Q N 0.130 119.977 119.800 0.079 0.000 2.050 156 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 156 Q C 2.306 178.371 176.000 0.109 0.000 0.980 156 Q CA 1.450 57.314 55.803 0.101 0.000 0.840 156 Q CB -0.564 28.225 28.738 0.085 0.000 0.898 156 Q HN 0.344 nan 8.270 nan 0.000 0.424 157 V N 0.804 120.777 119.914 0.098 0.000 2.343 157 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 157 V C 2.221 178.355 176.094 0.068 0.000 1.051 157 V CA 2.090 64.450 62.300 0.100 0.000 1.036 157 V CB -0.587 31.321 31.823 0.141 0.000 0.654 157 V HN 0.471 nan 8.190 nan 0.000 0.451 158 E N 0.370 120.612 120.200 0.071 0.000 2.058 158 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 158 E C 2.460 179.076 176.600 0.027 0.000 0.997 158 E CA 1.548 57.976 56.400 0.046 0.000 0.801 158 E CB -0.122 29.639 29.700 0.103 0.000 0.746 158 E HN 0.503 nan 8.360 nan 0.000 0.450 159 R N 0.304 120.819 120.500 0.024 0.000 2.105 159 R HA -0.138 4.200 4.340 -0.002 0.000 0.239 159 R C 2.025 178.226 176.300 -0.165 0.000 1.135 159 R CA 1.548 57.584 56.100 -0.107 0.000 0.967 159 R CB -0.207 30.071 30.300 -0.036 0.000 0.861 159 R HN 0.302 nan 8.270 nan 0.000 0.442 160 D N 0.466 120.902 120.400 0.060 0.000 2.144 160 D HA -0.121 4.518 4.640 -0.002 0.000 0.199 160 D C 1.698 178.029 176.300 0.051 0.000 0.984 160 D CA 1.226 55.311 54.000 0.142 0.000 0.834 160 D CB -0.011 40.886 40.800 0.161 0.000 0.955 160 D HN 0.207 nan 8.370 nan 0.000 0.465 161 K N 0.103 120.508 120.400 0.007 0.000 2.097 161 K HA 0.021 4.339 4.320 -0.002 0.000 0.205 161 K C 2.177 178.766 176.600 -0.019 0.000 1.050 161 K CA 0.511 56.791 56.287 -0.012 0.000 0.938 161 K CB -0.008 32.456 32.500 -0.060 0.000 0.718 161 K HN 0.165 nan 8.250 nan 0.000 0.442 162 L N 0.405 121.601 121.223 -0.046 0.000 2.395 162 L HA -0.013 4.325 4.340 -0.002 0.000 0.218 162 L C 0.657 177.455 176.870 -0.120 0.000 1.130 162 L CA 0.170 54.971 54.840 -0.065 0.000 0.826 162 L CB -0.519 41.501 42.059 -0.065 0.000 0.941 162 L HN 0.403 nan 8.230 nan 0.000 0.451 163 N N 1.161 119.757 118.700 -0.174 0.000 2.758 163 N HA -0.180 4.558 4.740 -0.002 0.000 0.248 163 N C -0.573 174.697 175.510 -0.399 0.000 1.076 163 N CA 0.338 53.273 53.050 -0.193 0.000 0.696 163 N CB -0.403 38.082 38.487 -0.003 0.000 0.979 163 N HN 0.369 nan 8.380 nan 0.000 0.550 164 K N 1.567 121.524 120.400 -0.738 0.000 2.502 164 K HA 0.385 4.704 4.320 -0.002 0.000 0.254 164 K C -1.491 174.684 176.600 -0.709 0.000 0.947 164 K CA -0.358 55.611 56.287 -0.530 0.000 0.834 164 K CB 1.067 33.394 32.500 -0.289 0.000 1.112 164 K HN 0.109 nan 8.250 nan 0.000 0.427 165 Y N -0.557 119.747 120.300 0.007 0.000 2.562 165 Y HA 0.450 4.999 4.550 -0.002 0.000 0.345 165 Y C 1.027 176.932 175.900 0.009 0.000 1.045 165 Y CA -0.725 57.382 58.100 0.012 0.000 1.028 165 Y CB 2.554 41.022 38.460 0.012 0.000 1.297 165 Y HN 0.750 nan 8.280 nan 0.000 0.463 166 G N 1.400 110.304 108.800 0.174 0.000 2.175 166 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.244 166 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.244 166 G C -0.223 174.716 174.900 0.064 0.000 0.982 166 G CA 0.101 45.264 45.100 0.104 0.000 0.641 166 G HN 0.888 nan 8.290 nan 0.000 0.527 167 R N -1.087 119.445 120.500 0.054 0.000 2.712 167 R HA 0.615 4.954 4.340 -0.002 0.000 0.272 167 R C 0.382 176.701 176.300 0.032 0.000 1.032 167 R CA -0.530 55.593 56.100 0.037 0.000 0.874 167 R CB 0.211 30.524 30.300 0.022 0.000 1.256 167 R HN 1.012 nan 8.270 nan 0.000 0.468 168 G N 1.664 110.486 108.800 0.037 0.000 2.484 168 G HA2 0.261 4.219 3.960 -0.002 0.000 0.235 168 G HA3 0.261 4.219 3.960 -0.002 0.000 0.235 168 G C 0.032 174.941 174.900 0.015 0.000 1.282 168 G CA -0.635 44.482 45.100 0.028 0.000 0.857 168 G HN 0.388 nan 8.290 nan 0.000 0.571 169 L N 0.352 121.582 121.223 0.011 0.000 2.418 169 L HA 0.417 4.756 4.340 -0.002 0.000 0.265 169 L C 0.251 177.151 176.870 0.050 0.000 1.143 169 L CA -0.431 54.419 54.840 0.017 0.000 0.809 169 L CB 0.871 42.988 42.059 0.097 0.000 1.124 169 L HN 0.242 nan 8.230 nan 0.000 0.456 170 L N 1.292 122.540 121.223 0.042 0.000 2.356 170 L HA 0.680 5.019 4.340 -0.002 0.000 0.277 170 L C 0.245 177.191 176.870 0.126 0.000 0.996 170 L CA -0.249 54.652 54.840 0.101 0.000 0.822 170 L CB 1.803 43.905 42.059 0.072 0.000 1.256 170 L HN 0.724 nan 8.230 nan 0.000 0.413 171 G N 0.710 109.599 108.800 0.149 0.000 3.211 171 G HA2 0.660 4.619 3.960 -0.002 0.000 0.262 171 G HA3 0.660 4.619 3.960 -0.002 0.000 0.262 171 G C -1.752 173.172 174.900 0.040 0.000 1.352 171 G CA -0.564 44.593 45.100 0.095 0.000 1.004 171 G HN 0.676 nan 8.290 nan 0.000 0.559 172 C N -0.217 119.046 119.300 -0.061 0.000 3.198 172 C HA 0.556 5.015 4.460 -0.002 0.000 0.438 172 C C -0.397 174.539 174.990 -0.090 0.000 0.952 172 C CA -0.529 58.472 59.018 -0.029 0.000 1.216 172 C CB 0.263 28.013 27.740 0.017 0.000 1.594 172 C HN 0.851 nan 8.230 nan 0.000 0.598 173 T N 7.254 121.781 114.554 -0.045 0.000 2.794 173 T HA 0.383 4.732 4.350 -0.002 0.000 0.296 173 T C 0.653 175.343 174.700 -0.015 0.000 0.949 173 T CA -0.250 61.835 62.100 -0.025 0.000 1.101 173 T CB 0.321 69.211 68.868 0.037 0.000 0.905 173 T HN 0.580 nan 8.240 nan 0.000 0.516 174 I N 3.888 124.435 120.570 -0.039 0.000 2.752 174 I HA 0.158 4.327 4.170 -0.002 0.000 0.287 174 I C 0.813 176.908 176.117 -0.038 0.000 1.188 174 I CA 0.217 61.439 61.300 -0.129 0.000 1.427 174 I CB -0.009 37.694 38.000 -0.496 0.000 1.365 174 I HN 0.489 nan 8.210 nan 0.000 0.585 175 K N 5.830 126.207 120.400 -0.039 0.000 2.331 175 K HA 0.545 4.864 4.320 -0.002 0.000 0.238 175 K C -2.328 174.279 176.600 0.013 0.000 1.058 175 K CA -1.639 54.658 56.287 0.017 0.000 0.871 175 K CB 0.155 32.677 32.500 0.037 0.000 1.292 175 K HN 0.338 nan 8.250 nan 0.000 0.470 176 P HA -0.183 nan 4.420 nan 0.000 0.270 176 P C 0.185 177.516 177.300 0.052 0.000 1.149 176 P CA 0.690 63.804 63.100 0.024 0.000 0.752 176 P CB 0.515 32.209 31.700 -0.009 0.000 0.751 177 K N 1.164 121.591 120.400 0.045 0.000 2.001 177 K HA -0.090 4.229 4.320 -0.002 0.000 0.214 177 K C 0.970 177.628 176.600 0.096 0.000 1.050 177 K CA 1.223 57.556 56.287 0.078 0.000 0.934 177 K CB -0.213 32.316 32.500 0.049 0.000 0.718 177 K HN 0.430 nan 8.250 nan 0.000 0.443 178 L N -1.757 119.448 121.223 -0.030 0.000 2.323 178 L HA 0.417 4.756 4.340 -0.002 0.000 0.265 178 L C 0.770 177.304 176.870 -0.560 0.000 1.012 178 L CA -0.334 54.353 54.840 -0.255 0.000 0.820 178 L CB 2.122 44.058 42.059 -0.206 0.000 1.334 178 L HN 0.519 nan 8.230 nan 0.000 0.427 179 G N 1.236 109.237 108.800 -1.331 0.000 2.211 179 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.201 179 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.201 179 G C -0.209 174.522 174.900 -0.282 0.000 0.997 179 G CA -0.590 43.991 45.100 -0.866 0.000 0.652 179 G HN 0.318 nan 8.290 nan 0.000 0.500 180 L N 2.387 123.590 121.223 -0.034 0.000 2.350 180 L HA 0.572 4.910 4.340 -0.002 0.000 0.275 180 L C 1.484 178.559 176.870 0.342 0.000 1.099 180 L CA -0.119 54.838 54.840 0.194 0.000 0.808 180 L CB 1.477 43.720 42.059 0.307 0.000 1.149 180 L HN 0.441 nan 8.230 nan 0.000 0.442 181 S N 1.596 117.439 115.700 0.238 0.000 2.614 181 S HA 0.280 4.749 4.470 -0.002 0.000 0.265 181 S C 1.094 175.817 174.600 0.205 0.000 1.303 181 S CA -0.129 58.196 58.200 0.208 0.000 1.000 181 S CB 1.509 64.775 63.200 0.109 0.000 0.935 181 S HN 0.707 nan 8.310 nan 0.000 0.551 182 A N 1.452 124.375 122.820 0.172 0.000 1.883 182 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 182 A C 2.184 179.827 177.584 0.099 0.000 1.186 182 A CA 1.981 54.158 52.037 0.234 0.000 0.624 182 A CB -1.006 18.213 19.000 0.366 0.000 0.822 182 A HN 0.958 nan 8.150 nan 0.000 0.444 183 K N -0.705 119.526 120.400 -0.283 0.000 2.097 183 K HA -0.135 4.183 4.320 -0.002 0.000 0.205 183 K C 1.647 178.084 176.600 -0.272 0.000 1.050 183 K CA 1.360 57.174 56.287 -0.788 0.000 0.938 183 K CB -0.159 31.802 32.500 -0.898 0.000 0.718 183 K HN 0.401 nan 8.250 nan 0.000 0.442 184 N N -0.030 118.622 118.700 -0.081 0.000 2.244 184 N HA -0.163 4.576 4.740 -0.002 0.000 0.183 184 N C 1.473 177.020 175.510 0.062 0.000 1.016 184 N CA 0.929 53.980 53.050 0.001 0.000 0.866 184 N CB -0.288 38.221 38.487 0.037 0.000 0.980 184 N HN 0.243 nan 8.380 nan 0.000 0.430 185 Y N 1.278 121.584 120.300 0.011 0.000 2.145 185 Y HA -0.127 4.422 4.550 -0.002 0.000 0.286 185 Y C 2.474 178.384 175.900 0.017 0.000 1.145 185 Y CA 1.872 60.000 58.100 0.047 0.000 1.148 185 Y CB -0.672 37.845 38.460 0.094 0.000 0.981 185 Y HN 0.071 nan 8.280 nan 0.000 0.507 186 G N -0.661 108.234 108.800 0.158 0.000 2.422 186 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.218 186 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.218 186 G C 1.747 176.692 174.900 0.075 0.000 1.146 186 G CA 0.847 46.010 45.100 0.105 0.000 0.769 186 G HN 0.349 nan 8.290 nan 0.000 0.547 187 R N 0.608 121.127 120.500 0.032 0.000 2.083 187 R HA 0.002 4.341 4.340 -0.002 0.000 0.237 187 R C 2.806 179.142 176.300 0.061 0.000 1.137 187 R CA 1.674 57.814 56.100 0.067 0.000 0.951 187 R CB -0.479 29.829 30.300 0.013 0.000 0.851 187 R HN 0.249 nan 8.270 nan 0.000 0.434 188 A N 0.391 123.204 122.820 -0.011 0.000 1.902 188 A HA -0.103 4.215 4.320 -0.002 0.000 0.217 188 A C 2.310 179.863 177.584 -0.051 0.000 1.181 188 A CA 1.672 53.675 52.037 -0.055 0.000 0.623 188 A CB -0.592 18.329 19.000 -0.131 0.000 0.818 188 A HN 0.250 nan 8.150 nan 0.000 0.443 189 V N -1.162 118.730 119.914 -0.035 0.000 2.295 189 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 189 V C 2.386 178.510 176.094 0.051 0.000 1.049 189 V CA 2.161 64.468 62.300 0.012 0.000 1.024 189 V CB -1.066 30.757 31.823 -0.001 0.000 0.648 189 V HN 0.740 nan 8.190 nan 0.000 0.447 190 Y N 1.526 121.819 120.300 -0.013 0.000 2.114 190 Y HA -0.239 4.309 4.550 -0.002 0.000 0.282 190 Y C 2.547 178.445 175.900 -0.003 0.000 1.165 190 Y CA 2.012 60.112 58.100 -0.001 0.000 1.148 190 Y CB -0.368 38.096 38.460 0.007 0.000 0.972 190 Y HN 0.280 nan 8.280 nan 0.000 0.504 191 E N -0.528 119.460 120.200 -0.353 0.000 2.106 191 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 191 E C 2.491 178.932 176.600 -0.266 0.000 0.984 191 E CA 1.283 57.428 56.400 -0.425 0.000 0.806 191 E CB -0.848 28.734 29.700 -0.197 0.000 0.750 191 E HN 0.551 nan 8.360 nan 0.000 0.458 192 C N 0.692 119.902 119.300 -0.151 0.000 2.436 192 C HA -0.080 4.379 4.460 -0.002 0.000 0.277 192 C C 2.872 177.803 174.990 -0.098 0.000 1.241 192 C CA 0.418 59.379 59.018 -0.096 0.000 1.721 192 C CB -1.151 26.560 27.740 -0.047 0.000 2.043 192 C HN 0.358 nan 8.230 nan 0.000 0.472 193 L N 1.208 122.383 121.223 -0.081 0.000 2.083 193 L HA -0.154 4.184 4.340 -0.002 0.000 0.209 193 L C 2.885 179.707 176.870 -0.080 0.000 1.083 193 L CA 1.764 56.572 54.840 -0.053 0.000 0.752 193 L CB -0.730 41.332 42.059 0.005 0.000 0.899 193 L HN 0.485 nan 8.230 nan 0.000 0.433 194 R N 0.438 120.843 120.500 -0.157 0.000 2.189 194 R HA -0.056 4.283 4.340 -0.002 0.000 0.223 194 R C 1.895 178.125 176.300 -0.118 0.000 1.092 194 R CA 1.265 57.277 56.100 -0.146 0.000 0.989 194 R CB -0.646 29.465 30.300 -0.314 0.000 0.876 194 R HN 0.246 nan 8.270 nan 0.000 0.457 195 G N -0.603 108.120 108.800 -0.129 0.000 2.880 195 G HA2 0.244 4.203 3.960 -0.002 0.000 0.209 195 G HA3 0.244 4.203 3.960 -0.002 0.000 0.209 195 G C 0.886 175.741 174.900 -0.075 0.000 1.157 195 G CA 0.286 45.326 45.100 -0.101 0.000 0.779 195 G HN 0.584 nan 8.290 nan 0.000 0.539 196 G N -0.757 108.001 108.800 -0.069 0.000 2.370 196 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.174 196 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.174 196 G C 0.270 175.130 174.900 -0.066 0.000 1.002 196 G CA -0.398 44.667 45.100 -0.058 0.000 0.730 196 G HN 0.309 nan 8.290 nan 0.000 0.497 197 L N 1.584 122.768 121.223 -0.065 0.000 2.426 197 L HA 0.296 4.635 4.340 -0.002 0.000 0.271 197 L C 1.181 177.983 176.870 -0.113 0.000 1.169 197 L CA -0.494 54.310 54.840 -0.061 0.000 0.836 197 L CB 0.554 42.596 42.059 -0.028 0.000 1.112 197 L HN 0.032 nan 8.230 nan 0.000 0.465 198 D N 1.784 122.068 120.400 -0.193 0.000 2.149 198 D HA -0.003 4.636 4.640 -0.002 0.000 0.201 198 D C -0.089 175.909 176.300 -0.503 0.000 0.972 198 D CA 1.597 55.337 54.000 -0.432 0.000 0.835 198 D CB 0.238 40.629 40.800 -0.681 0.000 0.966 198 D HN 0.152 nan 8.370 nan 0.000 0.476 199 F N -0.305 119.621 119.950 -0.040 0.000 2.599 199 F HA 0.302 4.827 4.527 -0.002 0.000 0.311 199 F C 0.607 176.274 175.800 -0.222 0.000 1.076 199 F CA -1.067 56.858 58.000 -0.125 0.000 0.937 199 F CB 1.756 40.662 39.000 -0.157 0.000 1.282 199 F HN -0.343 nan 8.300 nan 0.000 0.460 203 D N 1.172 121.710 120.400 0.228 0.000 2.390 203 D HA -0.039 4.599 4.640 -0.002 0.000 0.236 203 D C 1.565 177.866 176.300 0.002 0.000 1.189 203 D CA 0.123 54.186 54.000 0.105 0.000 0.887 203 D CB 1.015 41.889 40.800 0.123 0.000 1.198 203 D HN 0.409 nan 8.370 nan 0.000 0.444 204 E N 2.267 122.353 120.200 -0.190 0.000 2.118 204 E HA -0.261 4.088 4.350 -0.002 0.000 0.195 204 E C 0.782 177.278 176.600 -0.173 0.000 0.992 204 E CA 1.239 57.403 56.400 -0.394 0.000 0.804 204 E CB -0.443 28.621 29.700 -1.059 0.000 0.741 204 E HN 0.513 nan 8.360 nan 0.000 0.458 205 N N 1.067 119.717 118.700 -0.082 0.000 2.336 205 N HA -0.002 4.736 4.740 -0.002 0.000 0.189 205 N C 0.082 175.628 175.510 0.061 0.000 1.113 205 N CA -0.043 53.000 53.050 -0.012 0.000 0.858 205 N CB 0.061 38.551 38.487 0.005 0.000 0.970 205 N HN -0.044 nan 8.380 nan 0.000 0.471 206 V N 1.975 121.940 119.914 0.086 0.000 2.370 206 V HA 0.158 4.277 4.120 -0.002 0.000 0.257 206 V C 0.298 176.439 176.094 0.077 0.000 1.064 206 V CA -0.116 62.255 62.300 0.118 0.000 0.975 206 V CB -0.584 31.317 31.823 0.129 0.000 1.067 206 V HN 0.317 nan 8.190 nan 0.000 0.485 207 N N 2.572 121.303 118.700 0.050 0.000 3.039 207 N HA 0.251 4.989 4.740 -0.002 0.000 0.188 207 N C -0.169 175.369 175.510 0.045 0.000 1.310 207 N CA -0.338 52.735 53.050 0.038 0.000 1.111 207 N CB 0.584 39.070 38.487 -0.002 0.000 1.311 207 N HN 0.498 nan 8.380 nan 0.000 0.490 208 S N 0.090 115.792 115.700 0.003 0.000 2.619 208 S HA 0.483 4.952 4.470 -0.002 0.000 0.280 208 S C -1.786 172.741 174.600 -0.122 0.000 1.150 208 S CA -0.403 57.799 58.200 0.003 0.000 0.978 208 S CB 1.340 64.659 63.200 0.199 0.000 1.041 208 S HN 0.270 nan 8.310 nan 0.000 0.485 209 Q N 3.046 122.661 119.800 -0.308 0.000 2.565 209 Q HA 0.470 4.809 4.340 -0.002 0.000 0.294 209 Q C -2.148 173.593 176.000 -0.430 0.000 1.005 209 Q CA -1.642 53.915 55.803 -0.409 0.000 0.771 209 Q CB 1.573 29.898 28.738 -0.689 0.000 1.486 209 Q HN 0.276 nan 8.270 nan 0.000 0.422 210 P HA -0.154 nan 4.420 nan 0.000 0.216 210 P C 0.603 177.840 177.300 -0.106 0.000 1.150 210 P CA 1.336 64.366 63.100 -0.117 0.000 0.837 210 P CB 0.052 31.756 31.700 0.007 0.000 0.786 211 F N -2.481 117.483 119.950 0.023 0.000 2.558 211 F HA 0.281 4.807 4.527 -0.001 0.000 0.298 211 F C 0.942 176.760 175.800 0.030 0.000 1.119 211 F CA 0.112 58.129 58.000 0.028 0.000 1.451 211 F CB -0.572 38.450 39.000 0.036 0.000 1.091 211 F HN -0.185 nan 8.300 nan 0.000 0.563 212 M N 1.327 120.668 119.600 -0.432 0.000 2.355 212 M HA 0.323 4.802 4.480 -0.002 0.000 0.232 212 M C -1.472 174.664 176.300 -0.272 0.000 0.988 212 M CA -0.506 54.668 55.300 -0.210 0.000 0.931 212 M CB 1.036 33.615 32.600 -0.034 0.000 2.294 212 M HN -0.186 nan 8.290 nan 0.000 0.459 213 R N 3.717 124.116 120.500 -0.169 0.000 2.490 213 R HA 0.271 4.610 4.340 -0.002 0.000 0.278 213 R C 1.061 177.261 176.300 -0.168 0.000 1.069 213 R CA -0.171 55.823 56.100 -0.176 0.000 1.080 213 R CB 0.619 30.791 30.300 -0.213 0.000 1.030 213 R HN 0.953 nan 8.270 nan 0.000 0.491 214 W N 4.041 125.226 121.300 -0.191 0.000 2.358 214 W HA -0.142 4.517 4.660 -0.002 0.000 0.303 214 W C 1.177 177.507 176.519 -0.314 0.000 1.208 214 W CA 0.725 57.929 57.345 -0.234 0.000 1.274 214 W CB -0.474 28.776 29.460 -0.349 0.000 1.138 214 W HN 0.564 nan 8.180 nan 0.000 0.515 215 R N 1.057 120.725 120.500 -1.387 0.000 2.092 215 R HA -0.131 4.208 4.340 -0.002 0.000 0.231 215 R C 1.845 177.852 176.300 -0.489 0.000 1.119 215 R CA 1.931 57.263 56.100 -1.279 0.000 0.970 215 R CB -0.370 28.952 30.300 -1.629 0.000 0.864 215 R HN -0.031 nan 8.270 nan 0.000 0.440 216 D N 0.133 120.307 120.400 -0.376 0.000 2.104 216 D HA -0.218 4.421 4.640 -0.002 0.000 0.194 216 D C 1.853 178.159 176.300 0.011 0.000 0.994 216 D CA 1.138 55.026 54.000 -0.186 0.000 0.830 216 D CB -0.247 40.516 40.800 -0.062 0.000 0.959 216 D HN 0.252 nan 8.370 nan 0.000 0.452 217 R N -0.264 120.305 120.500 0.116 0.000 2.083 217 R HA -0.155 4.184 4.340 -0.002 0.000 0.237 217 R C 2.276 178.767 176.300 0.319 0.000 1.137 217 R CA 1.087 57.334 56.100 0.245 0.000 0.951 217 R CB -0.321 30.088 30.300 0.181 0.000 0.851 217 R HN 0.045 nan 8.270 nan 0.000 0.434 218 F N 0.793 120.772 119.950 0.048 0.000 2.126 218 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 218 F C 2.238 178.044 175.800 0.009 0.000 1.096 218 F CA 0.842 58.888 58.000 0.078 0.000 1.255 218 F CB -0.635 38.468 39.000 0.172 0.000 0.997 218 F HN 0.071 nan 8.300 nan 0.000 0.479 219 L N -1.604 119.679 121.223 0.100 0.000 2.027 219 L HA -0.204 4.134 4.340 -0.002 0.000 0.206 219 L C 2.441 179.275 176.870 -0.059 0.000 1.074 219 L CA 1.758 56.561 54.840 -0.062 0.000 0.745 219 L CB -1.352 40.552 42.059 -0.258 0.000 0.898 219 L HN 0.078 nan 8.230 nan 0.000 0.433 220 F N -0.574 119.410 119.950 0.056 0.000 2.186 220 F HA -0.124 4.401 4.527 -0.002 0.000 0.299 220 F C 2.548 178.359 175.800 0.019 0.000 1.090 220 F CA 0.669 58.694 58.000 0.041 0.000 1.307 220 F CB -1.102 37.929 39.000 0.052 0.000 1.019 220 F HN -0.195 nan 8.300 nan 0.000 0.489 221 V N -0.092 119.923 119.914 0.169 0.000 2.407 221 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 221 V C 2.595 178.663 176.094 -0.043 0.000 1.055 221 V CA 1.663 63.956 62.300 -0.012 0.000 1.049 221 V CB -1.315 30.387 31.823 -0.202 0.000 0.662 221 V HN 0.345 nan 8.190 nan 0.000 0.455 222 A N -0.439 122.367 122.820 -0.023 0.000 1.908 222 A HA -0.305 4.014 4.320 -0.002 0.000 0.218 222 A C 2.292 179.861 177.584 -0.024 0.000 1.181 222 A CA 2.150 54.132 52.037 -0.093 0.000 0.627 222 A CB -0.551 18.477 19.000 0.046 0.000 0.818 222 A HN 0.627 nan 8.150 nan 0.000 0.445 223 E N -0.216 120.041 120.200 0.096 0.000 2.058 223 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 223 E C 2.188 178.837 176.600 0.082 0.000 0.997 223 E CA 1.158 57.638 56.400 0.133 0.000 0.801 223 E CB -0.271 29.517 29.700 0.146 0.000 0.746 223 E HN 0.541 nan 8.360 nan 0.000 0.450 224 A N 1.078 123.939 122.820 0.068 0.000 1.877 224 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 224 A C 2.178 179.816 177.584 0.090 0.000 1.186 224 A CA 1.407 53.500 52.037 0.095 0.000 0.620 224 A CB -0.672 18.403 19.000 0.124 0.000 0.822 224 A HN 0.333 nan 8.150 nan 0.000 0.443 225 I N -1.740 118.812 120.570 -0.031 0.000 2.118 225 I HA -0.317 3.852 4.170 -0.002 0.000 0.241 225 I C 2.387 178.479 176.117 -0.041 0.000 1.070 225 I CA 1.674 62.913 61.300 -0.101 0.000 1.327 225 I CB -0.482 37.328 38.000 -0.316 0.000 1.034 225 I HN 0.399 nan 8.210 nan 0.000 0.405 226 Y N 0.642 120.983 120.300 0.068 0.000 2.293 226 Y HA -0.182 4.367 4.550 -0.003 0.000 0.291 226 Y C 2.510 178.436 175.900 0.042 0.000 1.137 226 Y CA 1.004 59.133 58.100 0.049 0.000 1.202 226 Y CB -0.686 37.795 38.460 0.035 0.000 0.990 226 Y HN 0.113 nan 8.280 nan 0.000 0.537 227 K N 0.224 120.720 120.400 0.161 0.000 2.025 227 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 227 K C 2.298 179.005 176.600 0.177 0.000 1.049 227 K CA 1.195 57.523 56.287 0.068 0.000 0.933 227 K CB -0.243 32.149 32.500 -0.179 0.000 0.714 227 K HN 0.212 nan 8.250 nan 0.000 0.438 228 A N 0.954 123.935 122.820 0.268 0.000 1.930 228 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 228 A C 2.074 179.744 177.584 0.144 0.000 1.175 228 A CA 1.534 53.727 52.037 0.260 0.000 0.627 228 A CB -0.568 18.553 19.000 0.202 0.000 0.815 228 A HN 0.556 nan 8.150 nan 0.000 0.443 229 Q N -0.415 119.463 119.800 0.129 0.000 2.084 229 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 229 Q C 2.150 178.210 176.000 0.100 0.000 0.978 229 Q CA 1.683 57.550 55.803 0.107 0.000 0.844 229 Q CB -0.354 28.469 28.738 0.141 0.000 0.898 229 Q HN 0.587 nan 8.270 nan 0.000 0.426 230 A N 0.665 123.554 122.820 0.114 0.000 1.933 230 A HA -0.231 4.087 4.320 -0.002 0.000 0.218 230 A C 1.889 179.518 177.584 0.075 0.000 1.175 230 A CA 1.622 53.709 52.037 0.083 0.000 0.628 230 A CB -0.635 18.409 19.000 0.074 0.000 0.814 230 A HN 0.630 nan 8.150 nan 0.000 0.444 231 E N -0.459 119.799 120.200 0.098 0.000 2.106 231 E HA -0.156 4.192 4.350 -0.002 0.000 0.192 231 E C 1.993 178.633 176.600 0.066 0.000 0.984 231 E CA 1.742 58.198 56.400 0.094 0.000 0.806 231 E CB -0.047 29.746 29.700 0.155 0.000 0.750 231 E HN 0.734 nan 8.360 nan 0.000 0.458 232 T N -4.010 110.579 114.554 0.059 0.000 3.040 232 T HA 0.236 4.585 4.350 -0.002 0.000 0.252 232 T C 1.558 176.275 174.700 0.029 0.000 1.064 232 T CA 0.640 62.761 62.100 0.035 0.000 1.110 232 T CB 0.479 69.358 68.868 0.019 0.000 0.921 232 T HN 0.310 nan 8.240 nan 0.000 0.480 233 G N 1.259 110.080 108.800 0.036 0.000 2.162 233 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.260 233 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.260 233 G C -0.252 174.660 174.900 0.020 0.000 0.976 233 G CA 0.291 45.409 45.100 0.030 0.000 0.655 233 G HN 0.677 nan 8.290 nan 0.000 0.533 234 E N -0.433 119.773 120.200 0.012 0.000 2.195 234 E HA 0.519 4.868 4.350 -0.002 0.000 0.271 234 E C 0.282 176.875 176.600 -0.012 0.000 0.923 234 E CA -1.042 55.351 56.400 -0.011 0.000 0.790 234 E CB 2.477 32.157 29.700 -0.034 0.000 1.155 234 E HN 0.068 nan 8.360 nan 0.000 0.402 235 V N 3.857 123.756 119.914 -0.026 0.000 2.599 235 V HA -0.007 4.112 4.120 -0.002 0.000 0.300 235 V C 0.272 176.330 176.094 -0.059 0.000 1.034 235 V CA 0.443 62.733 62.300 -0.016 0.000 1.115 235 V CB 0.119 31.931 31.823 -0.019 0.000 0.934 235 V HN 0.518 nan 8.190 nan 0.000 0.485 236 K N 2.955 123.346 120.400 -0.016 0.000 2.340 236 K HA 0.820 5.139 4.320 -0.002 0.000 0.244 236 K C 0.019 176.649 176.600 0.051 0.000 0.973 236 K CA -0.396 55.872 56.287 -0.031 0.000 0.828 236 K CB 2.366 34.867 32.500 0.003 0.000 1.226 236 K HN 0.854 nan 8.250 nan 0.000 0.437 237 G N 0.174 109.064 108.800 0.150 0.000 2.690 237 G HA2 0.407 4.366 3.960 -0.002 0.000 0.291 237 G HA3 0.407 4.366 3.960 -0.002 0.000 0.291 237 G C -1.874 173.227 174.900 0.336 0.000 1.403 237 G CA -0.264 45.029 45.100 0.321 0.000 0.864 237 G HN 0.551 nan 8.290 nan 0.000 0.480 238 H N 0.380 119.525 119.070 0.125 0.000 2.934 238 H HA 0.322 4.877 4.556 -0.002 0.000 0.340 238 H C -1.204 174.144 175.328 0.033 0.000 1.008 238 H CA -0.587 55.465 56.048 0.006 0.000 1.317 238 H CB 1.292 31.048 29.762 -0.010 0.000 1.670 238 H HN 0.370 nan 8.280 nan 0.000 0.516 239 Y N 5.582 125.645 120.300 -0.395 0.000 2.674 239 Y HA 0.133 4.681 4.550 -0.002 0.000 0.354 239 Y C 0.673 176.482 175.900 -0.151 0.000 1.089 239 Y CA -0.655 57.283 58.100 -0.270 0.000 1.444 239 Y CB -0.506 37.761 38.460 -0.321 0.000 1.187 239 Y HN 0.336 nan 8.280 nan 0.000 0.523 240 L N 3.887 125.145 121.223 0.058 0.000 2.319 240 L HA 0.187 4.526 4.340 -0.002 0.000 0.280 240 L C 0.618 177.490 176.870 0.004 0.000 1.099 240 L CA -0.026 54.741 54.840 -0.122 0.000 0.828 240 L CB 0.467 42.055 42.059 -0.785 0.000 1.150 240 L HN 0.634 nan 8.230 nan 0.000 0.442 241 N N 1.852 120.644 118.700 0.153 0.000 2.430 241 N HA 0.229 4.968 4.740 -0.002 0.000 0.265 241 N C 0.519 176.166 175.510 0.229 0.000 1.100 241 N CA -0.108 53.054 53.050 0.186 0.000 0.961 241 N CB 1.149 39.733 38.487 0.162 0.000 1.075 241 N HN 0.771 nan 8.380 nan 0.000 0.478 242 A N 2.682 125.595 122.820 0.155 0.000 2.308 242 A HA 0.089 4.407 4.320 -0.002 0.000 0.217 242 A C 0.669 178.276 177.584 0.039 0.000 1.216 242 A CA -0.044 52.027 52.037 0.056 0.000 0.864 242 A CB 0.030 19.032 19.000 0.003 0.000 0.902 242 A HN 0.598 nan 8.150 nan 0.000 0.499 243 T N 1.764 116.403 114.554 0.141 0.000 2.933 243 T HA 0.428 4.776 4.350 -0.002 0.000 0.306 243 T C 0.229 174.930 174.700 0.002 0.000 1.045 243 T CA 0.997 63.179 62.100 0.135 0.000 1.143 243 T CB 0.617 69.498 68.868 0.021 0.000 1.003 243 T HN 0.781 nan 8.240 nan 0.000 0.540 244 A N 2.249 125.065 122.820 -0.007 0.000 2.588 244 A HA 0.790 5.109 4.320 -0.002 0.000 0.290 244 A C 1.234 178.791 177.584 -0.045 0.000 1.136 244 A CA -0.283 51.711 52.037 -0.071 0.000 0.681 244 A CB 0.624 19.536 19.000 -0.147 0.000 1.282 244 A HN 0.765 nan 8.150 nan 0.000 0.421 245 G N -0.735 108.032 108.800 -0.055 0.000 2.464 245 G HA2 0.353 4.312 3.960 -0.002 0.000 0.217 245 G HA3 0.353 4.312 3.960 -0.002 0.000 0.217 245 G C 0.680 175.558 174.900 -0.036 0.000 1.138 245 G CA 1.757 46.834 45.100 -0.039 0.000 0.793 245 G HN 1.652 nan 8.290 nan 0.000 0.539 246 T N -3.419 111.104 114.554 -0.050 0.000 2.903 246 T HA 0.296 4.645 4.350 -0.002 0.000 0.299 246 T C 1.382 176.042 174.700 -0.067 0.000 1.093 246 T CA -0.091 61.980 62.100 -0.048 0.000 1.002 246 T CB 1.246 70.086 68.868 -0.047 0.000 1.127 246 T HN 0.342 nan 8.240 nan 0.000 0.488 247 C N 0.653 119.917 119.300 -0.060 0.000 2.422 247 C HA 0.014 4.473 4.460 -0.002 0.000 0.279 247 C C 2.161 177.086 174.990 -0.108 0.000 1.305 247 C CA 0.947 59.916 59.018 -0.082 0.000 1.757 247 C CB -1.631 26.072 27.740 -0.062 0.000 1.962 247 C HN 0.963 nan 8.230 nan 0.000 0.499 248 E N 1.221 121.367 120.200 -0.089 0.000 2.072 248 E HA -0.106 4.242 4.350 -0.002 0.000 0.191 248 E C 2.332 178.854 176.600 -0.130 0.000 0.985 248 E CA 1.306 57.650 56.400 -0.095 0.000 0.801 248 E CB -0.322 29.341 29.700 -0.062 0.000 0.750 248 E HN 0.615 nan 8.360 nan 0.000 0.452 249 E N 0.203 120.320 120.200 -0.138 0.000 2.072 249 E HA -0.155 4.193 4.350 -0.002 0.000 0.191 249 E C 2.031 178.447 176.600 -0.307 0.000 0.985 249 E CA 0.731 57.008 56.400 -0.206 0.000 0.801 249 E CB -0.297 29.297 29.700 -0.176 0.000 0.750 249 E HN 0.318 nan 8.360 nan 0.000 0.452 250 M N -0.087 119.368 119.600 -0.242 0.000 2.082 250 M HA -0.223 4.256 4.480 -0.002 0.000 0.258 250 M C 1.977 178.094 176.300 -0.306 0.000 1.069 250 M CA 1.529 56.676 55.300 -0.255 0.000 1.102 250 M CB -0.017 32.464 32.600 -0.198 0.000 1.336 250 M HN 0.039 nan 8.290 nan 0.000 0.404 251 M N 0.058 119.484 119.600 -0.290 0.000 2.175 251 M HA -0.162 4.317 4.480 -0.002 0.000 0.264 251 M C 1.919 178.022 176.300 -0.327 0.000 1.063 251 M CA 1.675 56.761 55.300 -0.358 0.000 1.119 251 M CB -1.177 31.246 32.600 -0.294 0.000 1.377 251 M HN 0.279 nan 8.290 nan 0.000 0.415 252 K N -0.113 120.128 120.400 -0.265 0.000 2.063 252 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 252 K C 2.134 178.556 176.600 -0.296 0.000 1.048 252 K CA 1.373 57.538 56.287 -0.203 0.000 0.928 252 K CB -0.097 32.321 32.500 -0.136 0.000 0.713 252 K HN 0.335 nan 8.250 nan 0.000 0.442 253 R N -0.010 120.138 120.500 -0.587 0.000 2.090 253 R HA -0.023 4.316 4.340 -0.002 0.000 0.228 253 R C 2.373 178.646 176.300 -0.044 0.000 1.110 253 R CA 1.055 56.745 56.100 -0.684 0.000 0.973 253 R CB -0.255 29.529 30.300 -0.859 0.000 0.869 253 R HN 0.161 nan 8.270 nan 0.000 0.440 254 A N 1.217 123.962 122.820 -0.126 0.000 1.902 254 A HA -0.034 4.284 4.320 -0.002 0.000 0.217 254 A C 1.414 179.032 177.584 0.056 0.000 1.181 254 A CA 0.788 52.797 52.037 -0.047 0.000 0.623 254 A CB -0.441 18.371 19.000 -0.313 0.000 0.818 254 A HN 0.045 nan 8.150 nan 0.000 0.443 258 K N 0.447 120.981 120.400 0.223 0.000 2.044 258 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 258 K C 1.354 178.050 176.600 0.161 0.000 1.049 258 K CA 1.974 58.375 56.287 0.190 0.000 0.927 258 K CB -0.125 32.516 32.500 0.234 0.000 0.713 258 K HN 0.417 nan 8.250 nan 0.000 0.443 259 E N 0.530 120.831 120.200 0.168 0.000 2.274 259 E HA -0.102 4.247 4.350 -0.002 0.000 0.194 259 E C 1.892 178.575 176.600 0.139 0.000 0.996 259 E CA 0.645 57.127 56.400 0.137 0.000 0.840 259 E CB 0.072 29.848 29.700 0.127 0.000 0.772 259 E HN 0.430 nan 8.360 nan 0.000 0.491 260 L N -0.457 120.869 121.223 0.172 0.000 2.558 260 L HA 0.121 4.460 4.340 -0.002 0.000 0.225 260 L C 1.375 178.387 176.870 0.236 0.000 1.128 260 L CA 0.442 55.398 54.840 0.194 0.000 0.868 260 L CB -0.082 42.098 42.059 0.202 0.000 1.006 260 L HN 0.188 nan 8.230 nan 0.000 0.454 261 G N 0.688 109.604 108.800 0.193 0.000 2.155 261 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.257 261 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.257 261 G C 0.402 175.437 174.900 0.225 0.000 0.983 261 G CA 0.334 45.553 45.100 0.199 0.000 0.676 261 G HN 0.264 nan 8.290 nan 0.000 0.528 262 V N -2.390 117.622 119.914 0.165 0.000 3.083 262 V HA 0.748 4.866 4.120 -0.002 0.000 0.306 262 V C -0.150 175.990 176.094 0.076 0.000 1.077 262 V CA -0.889 61.457 62.300 0.077 0.000 1.073 262 V CB 1.328 33.142 31.823 -0.014 0.000 1.081 262 V HN 0.035 nan 8.190 nan 0.000 0.474 263 P HA 0.311 nan 4.420 nan 0.000 0.228 263 P C 0.090 177.414 177.300 0.041 0.000 1.166 263 P CA 0.686 63.827 63.100 0.069 0.000 0.812 263 P CB 0.710 32.475 31.700 0.108 0.000 0.857 264 I N 0.019 120.616 120.570 0.045 0.000 2.722 264 I HA 0.349 4.518 4.170 -0.002 0.000 0.292 264 I C -1.145 174.973 176.117 0.001 0.000 1.267 264 I CA -1.518 59.775 61.300 -0.011 0.000 1.036 264 I CB 2.245 40.216 38.000 -0.048 0.000 1.281 264 I HN -0.253 nan 8.210 nan 0.000 0.423 265 I N 4.623 125.176 120.570 -0.029 0.000 3.170 265 I HA 0.692 4.861 4.170 -0.002 0.000 0.312 265 I C -0.811 175.301 176.117 -0.008 0.000 1.085 265 I CA -0.963 60.338 61.300 0.002 0.000 0.999 265 I CB 2.148 40.168 38.000 0.034 0.000 1.233 265 I HN 0.689 nan 8.210 nan 0.000 0.467 266 M N 1.490 121.135 119.600 0.074 0.000 2.658 266 M HA 0.640 5.119 4.480 -0.002 0.000 0.295 266 M C -1.531 174.878 176.300 0.181 0.000 1.248 266 M CA -0.571 54.806 55.300 0.128 0.000 0.843 266 M CB 2.256 35.013 32.600 0.262 0.000 1.749 266 M HN 0.788 nan 8.290 nan 0.000 0.464 267 H N -0.333 118.760 119.070 0.039 0.000 2.974 267 H HA 0.450 5.005 4.556 -0.002 0.000 0.366 267 H C -1.967 173.396 175.328 0.059 0.000 1.155 267 H CA -0.483 55.580 56.048 0.025 0.000 1.186 267 H CB 1.806 31.565 29.762 -0.004 0.000 1.799 267 H HN 0.758 nan 8.280 nan 0.000 0.541 268 D N 4.785 124.912 120.400 -0.455 0.000 2.422 268 D HA 0.010 4.649 4.640 -0.002 0.000 0.227 268 D C 0.721 176.696 176.300 -0.541 0.000 1.190 268 D CA -0.152 53.653 54.000 -0.326 0.000 0.905 268 D CB -0.100 40.551 40.800 -0.247 0.000 1.034 268 D HN 0.600 nan 8.370 nan 0.000 0.507 269 Y N 1.070 121.099 120.300 -0.452 0.000 2.293 269 Y HA -0.030 4.519 4.550 -0.002 0.000 0.291 269 Y C 1.369 176.982 175.900 -0.479 0.000 1.137 269 Y CA 0.808 58.659 58.100 -0.415 0.000 1.202 269 Y CB -0.525 37.767 38.460 -0.280 0.000 0.990 269 Y HN 0.227 nan 8.280 nan 0.000 0.537 270 L N 0.425 121.145 121.223 -0.837 0.000 2.162 270 L HA -0.034 4.305 4.340 -0.002 0.000 0.205 270 L C 2.564 179.183 176.870 -0.418 0.000 1.086 270 L CA 1.438 55.808 54.840 -0.783 0.000 0.778 270 L CB -0.701 40.923 42.059 -0.726 0.000 0.928 270 L HN 0.419 nan 8.230 nan 0.000 0.446 271 T N -3.627 110.737 114.554 -0.316 0.000 2.978 271 T HA 0.010 4.358 4.350 -0.002 0.000 0.262 271 T C 1.889 176.482 174.700 -0.178 0.000 1.063 271 T CA 0.784 62.760 62.100 -0.205 0.000 1.140 271 T CB -0.439 68.334 68.868 -0.157 0.000 0.886 271 T HN 0.304 nan 8.240 nan 0.000 0.470 272 G N 1.375 110.037 108.800 -0.230 0.000 2.396 272 G HA2 0.435 4.394 3.960 -0.002 0.000 0.214 272 G HA3 0.435 4.394 3.960 -0.002 0.000 0.214 272 G C 0.863 175.737 174.900 -0.043 0.000 1.166 272 G CA 0.226 45.271 45.100 -0.091 0.000 0.793 272 G HN 1.227 nan 8.290 nan 0.000 0.533 273 G N -1.934 106.784 108.800 -0.138 0.000 2.587 273 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.686 273 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.686 273 G C 0.127 174.983 174.900 -0.072 0.000 1.236 273 G CA -0.183 44.822 45.100 -0.157 0.000 0.820 273 G HN 0.082 nan 8.290 nan 0.000 0.645 274 F N 0.585 120.539 119.950 0.008 0.000 2.171 274 F HA -0.011 4.515 4.527 -0.002 0.000 0.300 274 F C 3.106 178.928 175.800 0.036 0.000 1.090 274 F CA 2.309 60.323 58.000 0.023 0.000 1.293 274 F CB -0.550 38.410 39.000 -0.066 0.000 1.013 274 F HN 0.550 nan 8.300 nan 0.000 0.486 275 T N -0.251 114.422 114.554 0.199 0.000 2.708 275 T HA -0.173 4.176 4.350 -0.002 0.000 0.266 275 T C 2.313 177.059 174.700 0.076 0.000 1.037 275 T CA 1.392 63.562 62.100 0.118 0.000 1.146 275 T CB -0.654 68.263 68.868 0.082 0.000 0.865 275 T HN 0.282 nan 8.240 nan 0.000 0.435 276 A N 1.953 124.812 122.820 0.065 0.000 1.898 276 A HA -0.126 4.192 4.320 -0.002 0.000 0.216 276 A C 2.262 179.821 177.584 -0.042 0.000 1.181 276 A CA 1.542 53.583 52.037 0.006 0.000 0.620 276 A CB -0.786 18.231 19.000 0.028 0.000 0.819 276 A HN 0.540 nan 8.150 nan 0.000 0.442 277 N N -0.416 118.340 118.700 0.092 0.000 2.120 277 N HA -0.151 4.587 4.740 -0.002 0.000 0.188 277 N C 1.618 177.154 175.510 0.043 0.000 1.024 277 N CA 2.086 55.187 53.050 0.085 0.000 0.852 277 N CB -0.168 38.477 38.487 0.263 0.000 1.003 277 N HN 0.437 nan 8.380 nan 0.000 0.424 278 T N 0.062 114.674 114.554 0.097 0.000 2.746 278 T HA -0.056 4.293 4.350 -0.002 0.000 0.267 278 T C 2.134 176.851 174.700 0.028 0.000 1.039 278 T CA 1.234 63.380 62.100 0.077 0.000 1.142 278 T CB -0.323 68.607 68.868 0.104 0.000 0.866 278 T HN 0.201 nan 8.240 nan 0.000 0.444 279 S N 1.266 116.971 115.700 0.009 0.000 2.370 279 S HA -0.064 4.404 4.470 -0.002 0.000 0.226 279 S C 1.933 176.528 174.600 -0.007 0.000 1.033 279 S CA 0.858 59.055 58.200 -0.005 0.000 1.011 279 S CB -0.490 62.693 63.200 -0.027 0.000 0.852 279 S HN 0.264 nan 8.310 nan 0.000 0.457 280 L N 1.668 122.848 121.223 -0.072 0.000 2.056 280 L HA 0.068 4.407 4.340 -0.002 0.000 0.207 280 L C 2.333 179.209 176.870 0.009 0.000 1.078 280 L CA 1.726 56.519 54.840 -0.079 0.000 0.749 280 L CB -1.020 40.879 42.059 -0.266 0.000 0.901 280 L HN 0.240 nan 8.230 nan 0.000 0.433 281 A N -0.211 122.601 122.820 -0.014 0.000 1.908 281 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 281 A C 2.272 179.849 177.584 -0.011 0.000 1.181 281 A CA 2.191 54.219 52.037 -0.015 0.000 0.627 281 A CB -0.897 18.090 19.000 -0.022 0.000 0.818 281 A HN 0.495 nan 8.150 nan 0.000 0.445 282 I N -2.166 118.409 120.570 0.007 0.000 2.226 282 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 282 I C 2.442 178.568 176.117 0.015 0.000 1.100 282 I CA 1.792 63.092 61.300 -0.001 0.000 1.374 282 I CB -0.420 37.586 38.000 0.009 0.000 1.057 282 I HN 0.537 nan 8.210 nan 0.000 0.413 283 Y N 0.970 121.243 120.300 -0.045 0.000 2.128 283 Y HA -0.362 4.187 4.550 -0.002 0.000 0.284 283 Y C 2.733 178.623 175.900 -0.018 0.000 1.154 283 Y CA 1.807 59.888 58.100 -0.032 0.000 1.149 283 Y CB -0.452 37.985 38.460 -0.038 0.000 0.976 283 Y HN 0.204 nan 8.280 nan 0.000 0.505 284 C N -0.024 119.318 119.300 0.069 0.000 2.425 284 C HA -0.133 4.326 4.460 -0.002 0.000 0.277 284 C C 2.735 177.696 174.990 -0.048 0.000 1.280 284 C CA 1.352 60.391 59.018 0.034 0.000 1.744 284 C CB -1.229 26.559 27.740 0.080 0.000 1.989 284 C HN 0.578 nan 8.230 nan 0.000 0.491 285 R N 1.762 122.181 120.500 -0.135 0.000 2.083 285 R HA -0.109 4.230 4.340 -0.002 0.000 0.237 285 R C 1.484 177.702 176.300 -0.137 0.000 1.137 285 R CA 1.996 57.969 56.100 -0.211 0.000 0.951 285 R CB -0.799 29.388 30.300 -0.188 0.000 0.851 285 R HN 0.426 nan 8.270 nan 0.000 0.434 286 D N -0.500 119.801 120.400 -0.163 0.000 2.347 286 D HA -0.013 4.626 4.640 -0.002 0.000 0.215 286 D C 0.356 176.531 176.300 -0.208 0.000 0.976 286 D CA 0.724 54.623 54.000 -0.169 0.000 0.884 286 D CB 0.080 40.779 40.800 -0.168 0.000 0.915 286 D HN 0.338 nan 8.370 nan 0.000 0.526 287 N N -0.762 117.779 118.700 -0.266 0.000 2.170 287 N HA 0.109 4.847 4.740 -0.002 0.000 0.222 287 N C 0.884 176.355 175.510 -0.066 0.000 1.218 287 N CA 0.341 53.250 53.050 -0.235 0.000 0.889 287 N CB 1.957 40.146 38.487 -0.496 0.000 1.083 287 N HN 0.058 nan 8.380 nan 0.000 0.520 288 G N 1.626 110.445 108.800 0.032 0.000 2.160 288 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.251 288 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.251 288 G C -0.100 174.840 174.900 0.067 0.000 1.008 288 G CA 0.085 45.259 45.100 0.123 0.000 0.724 288 G HN 0.242 nan 8.290 nan 0.000 0.514 289 L N 0.115 121.411 121.223 0.123 0.000 2.312 289 L HA 0.523 4.862 4.340 -0.002 0.000 0.281 289 L C 1.228 178.155 176.870 0.094 0.000 1.070 289 L CA -0.962 53.925 54.840 0.077 0.000 0.805 289 L CB 1.107 43.231 42.059 0.108 0.000 1.174 289 L HN 0.073 nan 8.230 nan 0.000 0.434 290 L N 3.724 124.914 121.223 -0.054 0.000 2.439 290 L HA 0.168 4.507 4.340 -0.002 0.000 0.269 290 L C -0.349 176.455 176.870 -0.111 0.000 1.179 290 L CA -0.201 54.588 54.840 -0.085 0.000 0.828 290 L CB 0.836 42.779 42.059 -0.193 0.000 1.106 290 L HN 0.381 nan 8.230 nan 0.000 0.467 291 L N 3.213 124.349 121.223 -0.146 0.000 2.345 291 L HA 0.330 4.669 4.340 -0.002 0.000 0.274 291 L C -0.516 176.162 176.870 -0.320 0.000 0.999 291 L CA -0.276 54.464 54.840 -0.166 0.000 0.849 291 L CB 0.914 42.926 42.059 -0.078 0.000 1.220 291 L HN 0.452 nan 8.230 nan 0.000 0.422 292 H N 5.361 124.117 119.070 -0.524 0.000 2.620 292 H HA 0.530 5.085 4.556 -0.002 0.000 0.313 292 H C -0.787 174.416 175.328 -0.209 0.000 1.075 292 H CA -0.404 55.291 56.048 -0.589 0.000 1.397 292 H CB 0.704 29.812 29.762 -1.090 0.000 1.446 292 H HN 0.494 nan 8.280 nan 0.000 0.493 293 I N 5.845 126.035 120.570 -0.634 0.000 2.339 293 I HA 0.111 4.279 4.170 -0.002 0.000 0.290 293 I C 0.197 176.096 176.117 -0.363 0.000 0.994 293 I CA -0.420 60.661 61.300 -0.364 0.000 1.191 293 I CB 0.826 38.621 38.000 -0.342 0.000 1.343 293 I HN 0.722 nan 8.210 nan 0.000 0.458 294 H N 7.517 126.468 119.070 -0.198 0.000 2.473 294 H HA 0.303 4.858 4.556 -0.002 0.000 0.327 294 H C 0.374 175.654 175.328 -0.080 0.000 1.105 294 H CA -0.387 55.526 56.048 -0.224 0.000 1.280 294 H CB 1.372 31.055 29.762 -0.132 0.000 1.450 294 H HN 0.579 nan 8.280 nan 0.000 0.492 295 R N 3.131 123.419 120.500 -0.352 0.000 2.586 295 R HA 0.413 4.752 4.340 -0.002 0.000 0.306 295 R C 0.145 176.471 176.300 0.043 0.000 1.079 295 R CA -0.455 55.643 56.100 -0.002 0.000 1.083 295 R CB -0.022 30.242 30.300 -0.061 0.000 1.306 295 R HN 0.375 nan 8.270 nan 0.000 0.567 296 A N 1.618 124.567 122.820 0.216 0.000 2.598 296 A HA 0.014 4.332 4.320 -0.002 0.000 0.239 296 A C 0.965 178.553 177.584 0.006 0.000 1.032 296 A CA 1.040 53.183 52.037 0.176 0.000 0.760 296 A CB -0.218 18.851 19.000 0.114 0.000 0.946 296 A HN 0.879 nan 8.150 nan 0.000 0.512 297 M N 0.458 120.046 119.600 -0.019 0.000 3.007 297 M HA -0.304 4.175 4.480 -0.002 0.000 0.210 297 M C 1.006 177.243 176.300 -0.105 0.000 0.585 297 M CA 1.942 57.190 55.300 -0.086 0.000 0.804 297 M CB -2.051 30.483 32.600 -0.109 0.000 2.870 297 M HN 1.274 nan 8.290 nan 0.000 0.297 298 H N -0.752 118.258 119.070 -0.101 0.000 2.387 298 H HA 0.223 4.778 4.556 -0.002 0.000 0.299 298 H C 1.702 177.001 175.328 -0.048 0.000 1.099 298 H CA 1.993 58.010 56.048 -0.052 0.000 1.315 298 H CB -0.506 29.269 29.762 0.022 0.000 1.380 298 H HN 0.496 nan 8.280 nan 0.000 0.513 299 A N 1.123 123.400 122.820 -0.905 0.000 2.167 299 A HA 0.058 4.377 4.320 -0.002 0.000 0.214 299 A C 2.429 179.858 177.584 -0.257 0.000 1.151 299 A CA 0.801 52.482 52.037 -0.594 0.000 0.735 299 A CB -0.603 18.024 19.000 -0.622 0.000 0.802 299 A HN 0.349 nan 8.150 nan 0.000 0.467 300 V N -0.013 119.784 119.914 -0.195 0.000 2.392 300 V HA -0.279 3.840 4.120 -0.002 0.000 0.249 300 V C 2.257 178.317 176.094 -0.057 0.000 1.059 300 V CA 2.277 64.516 62.300 -0.102 0.000 1.051 300 V CB -0.571 31.202 31.823 -0.083 0.000 0.658 300 V HN 0.629 nan 8.190 nan 0.000 0.455 301 I N 0.639 121.177 120.570 -0.053 0.000 2.731 301 I HA -0.037 4.132 4.170 -0.002 0.000 0.260 301 I C 1.718 177.837 176.117 0.004 0.000 1.138 301 I CA 1.215 62.507 61.300 -0.013 0.000 1.461 301 I CB -0.144 37.857 38.000 0.002 0.000 1.128 301 I HN 0.467 nan 8.210 nan 0.000 0.438 302 D N -0.452 119.939 120.400 -0.016 0.000 2.431 302 D HA -0.027 4.612 4.640 -0.002 0.000 0.213 302 D C 1.818 178.098 176.300 -0.034 0.000 1.130 302 D CA -0.029 53.968 54.000 -0.006 0.000 0.834 302 D CB 0.062 40.898 40.800 0.061 0.000 0.985 302 D HN -0.050 nan 8.370 nan 0.000 0.504 303 R N 0.238 120.716 120.500 -0.037 0.000 2.075 303 R HA 0.090 4.429 4.340 -0.002 0.000 0.226 303 R C 0.475 176.790 176.300 0.024 0.000 1.114 303 R CA 1.099 57.181 56.100 -0.029 0.000 0.972 303 R CB -0.097 30.169 30.300 -0.056 0.000 0.869 303 R HN 0.037 nan 8.270 nan 0.000 0.437 304 Q N 0.331 120.161 119.800 0.049 0.000 2.259 304 Q HA 0.117 4.456 4.340 -0.002 0.000 0.249 304 Q C 0.292 176.357 176.000 0.109 0.000 0.914 304 Q CA -0.064 55.785 55.803 0.077 0.000 0.904 304 Q CB 1.444 30.234 28.738 0.086 0.000 1.213 304 Q HN 0.194 nan 8.270 nan 0.000 0.428 305 R N 1.961 122.526 120.500 0.109 0.000 2.148 305 R HA -0.117 4.222 4.340 -0.002 0.000 0.223 305 R C 1.275 177.647 176.300 0.121 0.000 1.088 305 R CA 1.543 57.717 56.100 0.123 0.000 0.985 305 R CB 0.298 30.660 30.300 0.104 0.000 0.880 305 R HN 0.634 nan 8.270 nan 0.000 0.451 306 N N -1.172 117.603 118.700 0.125 0.000 2.392 306 N HA -0.089 4.649 4.740 -0.002 0.000 0.177 306 N C -0.443 175.188 175.510 0.202 0.000 1.066 306 N CA 0.545 53.675 53.050 0.133 0.000 0.895 306 N CB 0.139 38.694 38.487 0.113 0.000 0.988 306 N HN 0.264 nan 8.380 nan 0.000 0.457 307 H N -1.532 117.604 119.070 0.111 0.000 3.029 307 H HA 0.563 5.118 4.556 -0.002 0.000 0.358 307 H C 0.075 175.505 175.328 0.171 0.000 1.129 307 H CA 0.373 56.517 56.048 0.160 0.000 1.230 307 H CB 1.419 31.262 29.762 0.135 0.000 1.827 307 H HN 0.320 nan 8.280 nan 0.000 0.530 308 G N 2.356 111.110 108.800 -0.077 0.000 2.295 308 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.195 308 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.195 308 G C -1.517 173.395 174.900 0.019 0.000 1.269 308 G CA -0.323 44.770 45.100 -0.013 0.000 1.170 308 G HN 0.652 nan 8.290 nan 0.000 0.511 309 I N 0.984 121.551 120.570 -0.006 0.000 2.499 309 I HA 0.331 4.500 4.170 -0.002 0.000 0.288 309 I C 0.258 176.415 176.117 0.067 0.000 1.048 309 I CA -0.884 60.420 61.300 0.007 0.000 1.062 309 I CB 1.970 39.927 38.000 -0.072 0.000 1.238 309 I HN 0.681 nan 8.210 nan 0.000 0.426 310 H N 4.812 123.901 119.070 0.031 0.000 2.871 310 H HA -0.020 4.535 4.556 -0.002 0.000 0.355 310 H C 0.481 175.869 175.328 0.101 0.000 1.092 310 H CA 0.724 56.826 56.048 0.090 0.000 1.420 310 H CB 1.003 30.814 29.762 0.080 0.000 1.400 310 H HN 0.651 nan 8.280 nan 0.000 0.604 311 F N 5.201 124.905 119.950 -0.409 0.000 2.202 311 F HA -0.234 4.292 4.527 -0.002 0.000 0.301 311 F C 2.626 178.374 175.800 -0.086 0.000 1.082 311 F CA 1.818 59.673 58.000 -0.242 0.000 1.313 311 F CB -0.116 38.599 39.000 -0.476 0.000 1.024 311 F HN 0.686 nan 8.300 nan 0.000 0.495 312 R N -0.272 120.336 120.500 0.179 0.000 2.105 312 R HA -0.141 4.197 4.340 -0.002 0.000 0.239 312 R C 1.815 178.088 176.300 -0.045 0.000 1.135 312 R CA 2.040 58.177 56.100 0.062 0.000 0.967 312 R CB -1.515 28.973 30.300 0.313 0.000 0.861 312 R HN 0.296 nan 8.270 nan 0.000 0.442 313 V N 1.980 121.904 119.914 0.017 0.000 2.379 313 V HA -0.165 3.953 4.120 -0.002 0.000 0.245 313 V C 2.530 178.661 176.094 0.061 0.000 1.044 313 V CA 1.511 63.828 62.300 0.029 0.000 1.036 313 V CB -0.428 31.396 31.823 0.002 0.000 0.664 313 V HN 0.276 nan 8.190 nan 0.000 0.453 314 L N 0.240 121.454 121.223 -0.015 0.000 2.083 314 L HA -0.165 4.173 4.340 -0.002 0.000 0.209 314 L C 2.715 179.503 176.870 -0.138 0.000 1.083 314 L CA 1.555 56.435 54.840 0.067 0.000 0.752 314 L CB -0.844 41.248 42.059 0.054 0.000 0.899 314 L HN 0.373 nan 8.230 nan 0.000 0.433 315 A N 0.186 122.639 122.820 -0.612 0.000 1.898 315 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 315 A C 2.350 179.829 177.584 -0.174 0.000 1.181 315 A CA 1.372 53.101 52.037 -0.513 0.000 0.620 315 A CB -0.281 18.301 19.000 -0.698 0.000 0.819 315 A HN 0.287 nan 8.150 nan 0.000 0.442 316 K N -0.184 120.205 120.400 -0.018 0.000 2.032 316 K HA -0.127 4.192 4.320 -0.002 0.000 0.209 316 K C 2.318 178.970 176.600 0.087 0.000 1.048 316 K CA 1.224 57.624 56.287 0.189 0.000 0.927 316 K CB -0.375 32.268 32.500 0.238 0.000 0.712 316 K HN 0.439 nan 8.250 nan 0.000 0.441 317 A N 1.971 124.821 122.820 0.051 0.000 1.908 317 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 317 A C 2.077 179.648 177.584 -0.021 0.000 1.181 317 A CA 1.123 53.127 52.037 -0.055 0.000 0.627 317 A CB -0.575 18.389 19.000 -0.059 0.000 0.818 317 A HN 0.250 nan 8.150 nan 0.000 0.445 318 L N -0.352 120.881 121.223 0.016 0.000 2.056 318 L HA -0.137 4.201 4.340 -0.002 0.000 0.207 318 L C 2.488 179.228 176.870 -0.217 0.000 1.078 318 L CA 2.349 57.075 54.840 -0.189 0.000 0.749 318 L CB -0.896 40.780 42.059 -0.638 0.000 0.901 318 L HN 0.554 nan 8.230 nan 0.000 0.433 319 R N -0.450 119.904 120.500 -0.243 0.000 2.103 319 R HA -0.218 4.121 4.340 -0.002 0.000 0.242 319 R C 2.339 178.482 176.300 -0.262 0.000 1.142 319 R CA 2.118 58.021 56.100 -0.328 0.000 0.960 319 R CB -0.161 29.783 30.300 -0.594 0.000 0.858 319 R HN 0.369 nan 8.270 nan 0.000 0.439 320 M N -0.887 118.568 119.600 -0.242 0.000 2.099 320 M HA -0.134 4.345 4.480 -0.002 0.000 0.262 320 M C 2.540 178.739 176.300 -0.169 0.000 1.067 320 M CA 1.870 56.930 55.300 -0.401 0.000 1.124 320 M CB -0.252 31.823 32.600 -0.875 0.000 1.353 320 M HN 0.167 nan 8.290 nan 0.000 0.410 321 S N -0.368 115.288 115.700 -0.073 0.000 2.368 321 S HA 0.106 4.575 4.470 -0.002 0.000 0.224 321 S C 0.829 175.459 174.600 0.050 0.000 1.029 321 S CA 1.184 59.440 58.200 0.093 0.000 0.988 321 S CB -0.307 63.034 63.200 0.235 0.000 0.838 321 S HN 0.660 nan 8.310 nan 0.000 0.462 322 G N -1.597 107.180 108.800 -0.038 0.000 2.957 322 G HA2 0.424 4.383 3.960 -0.002 0.000 0.636 322 G HA3 0.424 4.383 3.960 -0.002 0.000 0.636 322 G C -0.351 174.479 174.900 -0.116 0.000 1.401 322 G CA -0.453 44.601 45.100 -0.076 0.000 0.941 322 G HN 1.041 nan 8.290 nan 0.000 0.610 323 G N 0.509 109.218 108.800 -0.150 0.000 2.691 323 G HA2 0.590 4.549 3.960 -0.002 0.000 0.298 323 G HA3 0.590 4.549 3.960 -0.002 0.000 0.298 323 G C -0.129 174.685 174.900 -0.144 0.000 1.471 323 G CA 0.204 45.204 45.100 -0.168 0.000 0.912 323 G HN 0.367 nan 8.290 nan 0.000 0.553 324 D N -0.176 120.145 120.400 -0.133 0.000 2.213 324 D HA 0.071 4.709 4.640 -0.002 0.000 0.205 324 D C 0.460 176.779 176.300 0.031 0.000 0.961 324 D CA 1.122 55.081 54.000 -0.067 0.000 0.853 324 D CB 0.281 41.032 40.800 -0.082 0.000 0.967 324 D HN 0.596 nan 8.370 nan 0.000 0.496 325 H N -0.905 118.044 119.070 -0.203 0.000 2.679 325 H HA 0.568 5.123 4.556 -0.002 0.000 0.367 325 H C -1.041 174.099 175.328 -0.312 0.000 1.162 325 H CA -1.103 54.807 56.048 -0.229 0.000 1.181 325 H CB 2.642 32.278 29.762 -0.208 0.000 1.693 325 H HN -0.130 nan 8.280 nan 0.000 0.538 326 L N 1.610 122.770 121.223 -0.105 0.000 2.493 326 L HA 0.217 4.556 4.340 -0.002 0.000 0.265 326 L C -0.879 175.980 176.870 -0.018 0.000 0.954 326 L CA -0.373 54.394 54.840 -0.120 0.000 0.844 326 L CB 1.549 43.535 42.059 -0.122 0.000 1.302 326 L HN 0.719 nan 8.230 nan 0.000 0.405 327 H N 2.560 121.515 119.070 -0.191 0.000 2.928 327 H HA 0.163 4.718 4.556 -0.002 0.000 0.338 327 H C 0.299 175.550 175.328 -0.129 0.000 1.047 327 H CA 0.780 56.719 56.048 -0.181 0.000 1.435 327 H CB 0.982 30.567 29.762 -0.294 0.000 1.428 327 H HN 0.768 nan 8.280 nan 0.000 0.590 328 S N 1.746 117.458 115.700 0.020 0.000 2.603 328 S HA 0.286 4.755 4.470 -0.002 0.000 0.232 328 S C 1.011 175.742 174.600 0.218 0.000 1.016 328 S CA 0.038 58.382 58.200 0.240 0.000 0.976 328 S CB 0.966 64.380 63.200 0.358 0.000 0.921 328 S HN 1.092 nan 8.310 nan 0.000 0.516 329 G N 1.399 110.206 108.800 0.011 0.000 2.795 329 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.664 329 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.664 329 G C 0.332 175.294 174.900 0.102 0.000 1.381 329 G CA 0.211 45.333 45.100 0.037 0.000 0.853 329 G HN 1.039 nan 8.290 nan 0.000 0.545 330 T N -3.474 111.116 114.554 0.059 0.000 2.959 330 T HA 0.445 4.794 4.350 -0.002 0.000 0.254 330 T C 1.822 176.586 174.700 0.107 0.000 1.003 330 T CA 1.352 63.498 62.100 0.077 0.000 0.950 330 T CB 0.433 69.230 68.868 -0.118 0.000 1.090 330 T HN 2.285 nan 8.240 nan 0.000 0.503 331 V N 0.759 120.704 119.914 0.052 0.000 0.481 331 V HA -0.331 3.788 4.120 -0.002 0.000 0.092 331 V C 2.031 178.127 176.094 0.003 0.000 2.400 331 V CA 1.980 64.291 62.300 0.017 0.000 3.646 331 V CB -1.926 29.887 31.823 -0.018 0.000 0.927 331 V HN 0.728 nan 8.190 nan 0.000 0.973 332 V N -1.423 118.465 119.914 -0.044 0.000 3.660 332 V HA 0.699 4.818 4.120 -0.002 0.000 0.276 332 V C 1.259 177.250 176.094 -0.172 0.000 1.317 332 V CA 1.272 63.530 62.300 -0.069 0.000 1.097 332 V CB 0.068 31.844 31.823 -0.079 0.000 0.863 332 V HN 0.889 nan 8.190 nan 0.000 0.438 333 G N 1.446 110.090 108.800 -0.260 0.000 2.531 333 G HA2 0.275 4.233 3.960 -0.002 0.000 0.253 333 G HA3 0.275 4.233 3.960 -0.002 0.000 0.253 333 G C 0.749 175.305 174.900 -0.574 0.000 1.439 333 G CA 0.074 44.916 45.100 -0.430 0.000 1.056 333 G HN 0.483 nan 8.290 nan 0.000 0.555 334 K N -1.193 118.665 120.400 -0.903 0.000 2.366 334 K HA 0.171 4.490 4.320 -0.002 0.000 0.198 334 K C 0.160 176.556 176.600 -0.339 0.000 1.044 334 K CA 0.320 56.074 56.287 -0.888 0.000 0.973 334 K CB -0.202 31.789 32.500 -0.848 0.000 0.767 334 K HN 0.169 nan 8.250 nan 0.000 0.475 335 L N 1.701 122.779 121.223 -0.242 0.000 2.334 335 L HA 0.319 4.657 4.340 -0.002 0.000 0.272 335 L C -0.051 176.776 176.870 -0.071 0.000 1.020 335 L CA -0.931 53.830 54.840 -0.133 0.000 0.812 335 L CB 1.735 43.734 42.059 -0.099 0.000 1.264 335 L HN 0.086 nan 8.230 nan 0.000 0.439 336 E N 0.535 120.711 120.200 -0.040 0.000 2.383 336 E HA 0.521 4.869 4.350 -0.002 0.000 0.264 336 E C -0.402 176.224 176.600 0.043 0.000 1.050 336 E CA -0.144 56.261 56.400 0.009 0.000 0.896 336 E CB 0.871 30.576 29.700 0.008 0.000 0.982 336 E HN 0.746 nan 8.360 nan 0.000 0.424 337 G N 4.018 112.860 108.800 0.070 0.000 1.974 337 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.303 337 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.303 337 G C -1.020 173.928 174.900 0.080 0.000 2.080 337 G CA -0.719 44.448 45.100 0.112 0.000 0.896 337 G HN 0.473 nan 8.290 nan 0.000 0.514 338 E N 2.136 122.392 120.200 0.094 0.000 2.398 338 E HA 0.148 4.497 4.350 -0.002 0.000 0.263 338 E C 1.429 178.027 176.600 -0.002 0.000 1.046 338 E CA -0.567 55.866 56.400 0.055 0.000 0.908 338 E CB 1.061 30.806 29.700 0.075 0.000 0.963 338 E HN 0.568 nan 8.360 nan 0.000 0.431 339 R N 2.778 123.260 120.500 -0.029 0.000 2.080 339 R HA -0.175 4.163 4.340 -0.002 0.000 0.236 339 R C 1.537 177.767 176.300 -0.117 0.000 1.137 339 R CA 1.715 57.763 56.100 -0.088 0.000 0.943 339 R CB 0.032 30.290 30.300 -0.070 0.000 0.846 339 R HN 0.499 nan 8.270 nan 0.000 0.431 340 E N 0.163 120.321 120.200 -0.070 0.000 2.072 340 E HA -0.120 4.228 4.350 -0.002 0.000 0.191 340 E C 2.169 178.720 176.600 -0.083 0.000 0.985 340 E CA 1.061 57.417 56.400 -0.073 0.000 0.801 340 E CB -0.361 29.315 29.700 -0.041 0.000 0.750 340 E HN 0.211 nan 8.360 nan 0.000 0.452 341 V N 1.542 121.437 119.914 -0.031 0.000 2.282 341 V HA -0.289 3.830 4.120 -0.002 0.000 0.249 341 V C 2.382 178.341 176.094 -0.225 0.000 1.057 341 V CA 2.355 64.672 62.300 0.029 0.000 1.032 341 V CB -0.963 30.988 31.823 0.213 0.000 0.645 341 V HN 0.295 nan 8.190 nan 0.000 0.447 342 T N 0.169 114.472 114.554 -0.418 0.000 2.737 342 T HA -0.081 4.267 4.350 -0.002 0.000 0.265 342 T C 1.895 176.128 174.700 -0.778 0.000 1.038 342 T CA 1.429 62.933 62.100 -0.993 0.000 1.144 342 T CB -0.301 68.290 68.868 -0.462 0.000 0.866 342 T HN 0.294 nan 8.240 nan 0.000 0.434 343 L N 0.770 121.746 121.223 -0.412 0.000 2.079 343 L HA -0.063 4.275 4.340 -0.002 0.000 0.210 343 L C 2.975 179.734 176.870 -0.184 0.000 1.081 343 L CA 1.399 56.073 54.840 -0.277 0.000 0.752 343 L CB -1.026 40.915 42.059 -0.197 0.000 0.896 343 L HN 0.363 nan 8.230 nan 0.000 0.433 344 G N 0.879 109.585 108.800 -0.157 0.000 2.433 344 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.216 344 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.216 344 G C 1.307 176.255 174.900 0.079 0.000 1.186 344 G CA 1.027 46.112 45.100 -0.025 0.000 0.779 344 G HN 0.484 nan 8.290 nan 0.000 0.543 345 F N 0.693 120.725 119.950 0.138 0.000 2.456 345 F HA 0.235 4.761 4.527 -0.002 0.000 0.298 345 F C 2.181 178.071 175.800 0.151 0.000 1.104 345 F CA -0.026 58.074 58.000 0.167 0.000 1.435 345 F CB -0.903 38.244 39.000 0.245 0.000 1.078 345 F HN -0.007 nan 8.300 nan 0.000 0.546 346 V N 1.415 121.429 119.914 0.166 0.000 2.343 346 V HA -0.262 3.856 4.120 -0.002 0.000 0.247 346 V C 2.136 178.316 176.094 0.143 0.000 1.051 346 V CA 2.320 64.737 62.300 0.195 0.000 1.036 346 V CB -0.710 31.174 31.823 0.102 0.000 0.654 346 V HN 0.233 nan 8.190 nan 0.000 0.451 347 D N 0.123 120.584 120.400 0.101 0.000 2.117 347 D HA -0.131 4.508 4.640 -0.002 0.000 0.197 347 D C 2.092 178.485 176.300 0.156 0.000 0.987 347 D CA 1.190 55.254 54.000 0.106 0.000 0.829 347 D CB -0.279 40.572 40.800 0.086 0.000 0.961 347 D HN 0.344 nan 8.370 nan 0.000 0.460 348 L N -0.195 121.156 121.223 0.214 0.000 2.191 348 L HA -0.096 4.242 4.340 -0.002 0.000 0.212 348 L C 2.445 179.418 176.870 0.173 0.000 1.103 348 L CA 0.694 55.724 54.840 0.315 0.000 0.769 348 L CB -0.255 42.008 42.059 0.340 0.000 0.908 348 L HN 0.038 nan 8.230 nan 0.000 0.438 349 M N -1.247 118.401 119.600 0.080 0.000 2.236 349 M HA -0.106 4.372 4.480 -0.002 0.000 0.266 349 M C 2.261 178.460 176.300 -0.168 0.000 1.070 349 M CA 1.607 56.859 55.300 -0.080 0.000 1.137 349 M CB -0.098 32.526 32.600 0.041 0.000 1.378 349 M HN 0.116 nan 8.290 nan 0.000 0.426 350 R N -0.519 119.948 120.500 -0.054 0.000 2.175 350 R HA 0.100 4.439 4.340 -0.002 0.000 0.202 350 R C -0.013 176.263 176.300 -0.041 0.000 1.018 350 R CA 0.322 56.394 56.100 -0.046 0.000 1.029 350 R CB 0.227 30.541 30.300 0.024 0.000 0.959 350 R HN 0.260 nan 8.270 nan 0.000 0.480 351 D N 0.054 120.465 120.400 0.018 0.000 2.388 351 D HA 0.017 4.655 4.640 -0.002 0.000 0.254 351 D C 0.277 176.674 176.300 0.162 0.000 1.111 351 D CA -0.152 53.906 54.000 0.096 0.000 0.993 351 D CB 1.150 42.037 40.800 0.144 0.000 1.118 351 D HN -0.137 nan 8.370 nan 0.000 0.502 352 D N -1.328 119.201 120.400 0.214 0.000 2.240 352 D HA -0.065 4.574 4.640 -0.002 0.000 0.206 352 D C -0.688 175.865 176.300 0.422 0.000 0.963 352 D CA 0.534 54.714 54.000 0.300 0.000 0.863 352 D CB 0.290 41.218 40.800 0.213 0.000 0.973 352 D HN 0.303 nan 8.370 nan 0.000 0.501 353 Y N -0.127 120.293 120.300 0.199 0.000 2.330 353 Y HA 0.434 4.983 4.550 -0.002 0.000 0.324 353 Y C -1.723 174.251 175.900 0.123 0.000 1.093 353 Y CA -0.936 57.246 58.100 0.136 0.000 1.103 353 Y CB 1.577 40.087 38.460 0.083 0.000 1.183 353 Y HN -0.328 nan 8.280 nan 0.000 0.433 354 V N 6.072 125.896 119.914 -0.149 0.000 2.409 354 V HA 0.309 4.427 4.120 -0.002 0.000 0.290 354 V C -0.338 175.656 176.094 -0.166 0.000 1.017 354 V CA -0.960 61.315 62.300 -0.042 0.000 0.841 354 V CB 1.408 33.267 31.823 0.059 0.000 1.003 354 V HN 0.719 nan 8.190 nan 0.000 0.426 355 E N 2.872 123.045 120.200 -0.045 0.000 2.383 355 E HA 0.146 4.495 4.350 -0.002 0.000 0.264 355 E C 0.118 176.706 176.600 -0.020 0.000 1.050 355 E CA -0.455 55.928 56.400 -0.029 0.000 0.896 355 E CB 1.194 30.938 29.700 0.073 0.000 0.982 355 E HN 0.533 nan 8.360 nan 0.000 0.424 356 K N 2.132 122.522 120.400 -0.017 0.000 2.550 356 K HA -0.154 4.165 4.320 -0.002 0.000 0.280 356 K C -0.672 175.907 176.600 -0.035 0.000 0.987 356 K CA 0.780 57.055 56.287 -0.020 0.000 1.048 356 K CB 0.298 32.788 32.500 -0.016 0.000 0.879 356 K HN 0.368 nan 8.250 nan 0.000 0.491 357 D N 3.660 124.023 120.400 -0.063 0.000 2.312 357 D HA 0.139 4.778 4.640 -0.002 0.000 0.229 357 D C 0.144 176.370 176.300 -0.124 0.000 1.337 357 D CA -0.481 53.476 54.000 -0.072 0.000 0.964 357 D CB 0.606 41.383 40.800 -0.038 0.000 1.456 357 D HN 0.489 nan 8.370 nan 0.000 0.547 358 R N 0.920 121.313 120.500 -0.177 0.000 2.189 358 R HA -0.036 4.303 4.340 -0.002 0.000 0.218 358 R C 1.792 177.983 176.300 -0.180 0.000 1.074 358 R CA 1.002 56.939 56.100 -0.272 0.000 0.991 358 R CB -0.423 29.689 30.300 -0.312 0.000 0.883 358 R HN 0.500 nan 8.270 nan 0.000 0.457 359 S N 0.292 115.924 115.700 -0.113 0.000 2.474 359 S HA -0.044 4.425 4.470 -0.002 0.000 0.235 359 S C 1.445 176.007 174.600 -0.063 0.000 0.997 359 S CA 0.583 58.737 58.200 -0.076 0.000 0.949 359 S CB 0.024 63.191 63.200 -0.055 0.000 0.766 359 S HN 0.263 nan 8.310 nan 0.000 0.517 360 R N 0.117 120.577 120.500 -0.067 0.000 2.577 360 R HA 0.332 4.670 4.340 -0.002 0.000 0.344 360 R C 1.101 177.380 176.300 -0.035 0.000 1.037 360 R CA 0.261 56.333 56.100 -0.047 0.000 1.102 360 R CB 0.416 30.692 30.300 -0.040 0.000 1.313 360 R HN 0.486 nan 8.270 nan 0.000 0.561 361 G N 1.793 110.548 108.800 -0.075 0.000 2.153 361 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.252 361 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.252 361 G C 0.136 175.049 174.900 0.020 0.000 0.994 361 G CA -0.075 44.993 45.100 -0.054 0.000 0.698 361 G HN 0.300 nan 8.290 nan 0.000 0.521 362 I N 0.728 121.277 120.570 -0.034 0.000 2.281 362 I HA 0.316 4.485 4.170 -0.002 0.000 0.293 362 I C 1.270 177.359 176.117 -0.047 0.000 1.085 362 I CA -0.913 60.407 61.300 0.033 0.000 1.257 362 I CB 0.425 38.440 38.000 0.025 0.000 1.430 362 I HN 0.057 nan 8.210 nan 0.000 0.489 363 Y N 5.120 125.311 120.300 -0.181 0.000 2.420 363 Y HA 0.139 4.688 4.550 -0.002 0.000 0.292 363 Y C 0.333 175.911 175.900 -0.536 0.000 1.119 363 Y CA 0.619 58.482 58.100 -0.394 0.000 1.229 363 Y CB 0.010 38.103 38.460 -0.612 0.000 1.026 363 Y HN 0.302 nan 8.280 nan 0.000 0.554 364 F N -1.544 118.503 119.950 0.162 0.000 2.576 364 F HA 0.378 4.903 4.527 -0.002 0.000 0.313 364 F C 0.314 176.094 175.800 -0.033 0.000 1.078 364 F CA -1.809 56.230 58.000 0.065 0.000 0.921 364 F CB 0.954 39.985 39.000 0.052 0.000 1.232 364 F HN -0.489 nan 8.300 nan 0.000 0.459 365 T N 1.921 116.544 114.554 0.115 0.000 2.888 365 T HA 0.177 4.526 4.350 -0.002 0.000 0.301 365 T C -0.343 174.249 174.700 -0.180 0.000 1.001 365 T CA 0.096 62.143 62.100 -0.089 0.000 1.147 365 T CB 0.389 69.187 68.868 -0.117 0.000 0.931 365 T HN 0.417 nan 8.240 nan 0.000 0.541 366 Q N 2.804 122.412 119.800 -0.321 0.000 2.341 366 Q HA 0.321 4.660 4.340 -0.002 0.000 0.268 366 Q C -1.395 174.272 176.000 -0.554 0.000 1.013 366 Q CA -0.655 54.895 55.803 -0.423 0.000 0.798 366 Q CB 1.187 29.700 28.738 -0.376 0.000 1.253 366 Q HN 0.486 nan 8.270 nan 0.000 0.457 367 D N 4.011 124.128 120.400 -0.471 0.000 2.392 367 D HA 0.246 4.885 4.640 -0.002 0.000 0.228 367 D C -1.061 175.113 176.300 -0.209 0.000 1.074 367 D CA -0.226 53.661 54.000 -0.188 0.000 0.838 367 D CB 0.376 41.202 40.800 0.043 0.000 1.067 367 D HN 0.471 nan 8.370 nan 0.000 0.511 371 M N 3.854 123.531 119.600 0.128 0.000 2.251 371 M HA 0.193 4.671 4.480 -0.002 0.000 0.343 371 M C -2.539 173.738 176.300 -0.039 0.000 1.245 371 M CA -0.716 54.616 55.300 0.053 0.000 1.061 371 M CB 0.232 32.895 32.600 0.104 0.000 1.723 371 M HN -0.148 nan 8.290 nan 0.000 0.449 372 P HA 0.085 nan 4.420 nan 0.000 0.266 372 P C -0.487 176.715 177.300 -0.164 0.000 1.193 372 P CA -0.010 63.043 63.100 -0.078 0.000 0.770 372 P CB 0.243 31.907 31.700 -0.060 0.000 0.836 373 G N 1.226 109.950 108.800 -0.127 0.000 2.444 373 G HA2 0.417 4.376 3.960 -0.002 0.000 0.268 373 G HA3 0.417 4.376 3.960 -0.002 0.000 0.268 373 G C -0.709 174.115 174.900 -0.126 0.000 1.203 373 G CA -0.391 44.610 45.100 -0.165 0.000 0.835 373 G HN 0.355 nan 8.290 nan 0.000 0.543 374 V N 3.471 123.292 119.914 -0.154 0.000 2.407 374 V HA 0.269 4.387 4.120 -0.002 0.000 0.278 374 V C 0.600 176.664 176.094 -0.051 0.000 1.037 374 V CA -0.628 61.607 62.300 -0.108 0.000 0.900 374 V CB 1.510 33.235 31.823 -0.164 0.000 0.983 374 V HN 0.842 nan 8.190 nan 0.000 0.459 375 M N 9.046 128.639 119.600 -0.012 0.000 2.251 375 M HA 0.253 4.731 4.480 -0.002 0.000 0.346 375 M C -2.260 173.985 176.300 -0.093 0.000 1.499 375 M CA -1.307 53.965 55.300 -0.045 0.000 1.128 375 M CB 0.944 33.503 32.600 -0.068 0.000 1.809 375 M HN 0.379 nan 8.290 nan 0.000 0.464 376 P HA 0.108 nan 4.420 nan 0.000 0.276 376 P C -1.228 175.916 177.300 -0.260 0.000 1.235 376 P CA -0.192 62.861 63.100 -0.078 0.000 0.772 376 P CB 0.709 32.441 31.700 0.054 0.000 0.871 377 V N 3.596 123.334 119.914 -0.293 0.000 2.334 377 V HA 0.483 4.602 4.120 -0.002 0.000 0.281 377 V C 0.578 176.369 176.094 -0.504 0.000 1.016 377 V CA -0.789 61.250 62.300 -0.435 0.000 0.832 377 V CB 1.082 32.632 31.823 -0.455 0.000 0.999 377 V HN 0.670 nan 8.190 nan 0.000 0.439 378 A N 3.999 126.467 122.820 -0.587 0.000 2.252 378 A HA 0.797 5.115 4.320 -0.002 0.000 0.309 378 A C 0.079 177.394 177.584 -0.448 0.000 1.285 378 A CA -0.207 51.501 52.037 -0.548 0.000 0.900 378 A CB 0.884 19.404 19.000 -0.801 0.000 1.157 378 A HN 0.838 nan 8.150 nan 0.000 0.536 379 S N 1.784 117.284 115.700 -0.334 0.000 2.533 379 S HA 0.749 5.218 4.470 -0.002 0.000 0.271 379 S C -0.528 173.956 174.600 -0.193 0.000 1.143 379 S CA 0.396 58.424 58.200 -0.286 0.000 0.891 379 S CB 1.297 64.368 63.200 -0.215 0.000 1.105 379 S HN 2.574 nan 8.310 nan 0.000 0.468 380 G N 1.681 110.351 108.800 -0.217 0.000 3.152 380 G HA2 0.453 4.411 3.960 -0.002 0.000 0.666 380 G HA3 0.453 4.411 3.960 -0.002 0.000 0.666 380 G C 0.841 175.567 174.900 -0.289 0.000 1.205 380 G CA 0.341 45.329 45.100 -0.186 0.000 1.178 380 G HN 2.168 nan 8.290 nan 0.000 0.510 381 G N 0.264 108.913 108.800 -0.251 0.000 2.160 381 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.251 381 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.251 381 G C 0.613 175.429 174.900 -0.141 0.000 1.008 381 G CA 0.938 45.855 45.100 -0.305 0.000 0.724 381 G HN 2.270 nan 8.290 nan 0.000 0.514 382 I N -1.855 118.627 120.570 -0.146 0.000 2.577 382 I HA 0.949 5.118 4.170 -0.002 0.000 0.305 382 I C 0.238 176.536 176.117 0.301 0.000 0.986 382 I CA -1.284 60.006 61.300 -0.016 0.000 1.189 382 I CB 1.585 39.427 38.000 -0.264 0.000 1.355 382 I HN 0.334 nan 8.210 nan 0.000 0.476 383 H N 1.573 121.006 119.070 0.606 0.000 2.947 383 H HA 0.460 5.015 4.556 -0.002 0.000 0.290 383 H C 0.615 176.101 175.328 0.264 0.000 1.430 383 H CA -0.387 55.815 56.048 0.256 0.000 1.189 383 H CB 0.558 30.189 29.762 -0.219 0.000 1.875 383 H HN 0.347 nan 8.280 nan 0.000 0.568 384 V N -2.812 117.276 119.914 0.290 0.000 2.469 384 V HA -0.208 3.911 4.120 -0.002 0.000 0.251 384 V C 1.287 177.399 176.094 0.030 0.000 1.064 384 V CA 1.723 64.036 62.300 0.021 0.000 1.066 384 V CB -1.205 30.543 31.823 -0.125 0.000 0.667 384 V HN 0.761 nan 8.190 nan 0.000 0.461 385 W N -0.195 121.238 121.300 0.221 0.000 2.525 385 W HA 0.066 4.724 4.660 -0.002 0.000 0.259 385 W C 2.538 178.999 176.519 -0.097 0.000 1.253 385 W CA 1.042 58.413 57.345 0.044 0.000 1.262 385 W CB -0.463 29.054 29.460 0.095 0.000 1.122 385 W HN 0.356 nan 8.180 nan 0.000 0.607 386 H N -0.764 118.414 119.070 0.179 0.000 2.551 386 H HA 0.027 4.582 4.556 -0.002 0.000 0.266 386 H C 1.844 177.262 175.328 0.151 0.000 0.977 386 H CA 0.897 57.013 56.048 0.113 0.000 1.163 386 H CB -0.324 29.450 29.762 0.019 0.000 1.381 386 H HN 0.188 nan 8.280 nan 0.000 0.581 387 M N 1.603 121.347 119.600 0.240 0.000 2.080 387 M HA -0.059 4.420 4.480 -0.002 0.000 0.260 387 M C -0.961 175.433 176.300 0.157 0.000 1.068 387 M CA 1.498 56.915 55.300 0.195 0.000 1.109 387 M CB -0.811 31.843 32.600 0.090 0.000 1.342 387 M HN 0.046 nan 8.290 nan 0.000 0.405 388 P HA -0.078 nan 4.420 nan 0.000 0.215 388 P C 1.137 178.509 177.300 0.120 0.000 1.153 388 P CA 2.223 65.389 63.100 0.111 0.000 0.853 388 P CB -0.388 31.376 31.700 0.106 0.000 0.788 389 A N -0.636 122.272 122.820 0.146 0.000 1.902 389 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 389 A C 2.261 179.924 177.584 0.132 0.000 1.181 389 A CA 1.418 53.530 52.037 0.126 0.000 0.623 389 A CB -1.656 17.434 19.000 0.150 0.000 0.818 389 A HN 0.106 nan 8.150 nan 0.000 0.443 390 L N -0.592 120.749 121.223 0.197 0.000 2.046 390 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 390 L C 2.508 179.553 176.870 0.292 0.000 1.077 390 L CA 1.086 56.101 54.840 0.292 0.000 0.747 390 L CB -0.605 41.610 42.059 0.259 0.000 0.896 390 L HN 0.236 nan 8.230 nan 0.000 0.432 391 V N -0.348 119.679 119.914 0.189 0.000 2.343 391 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 391 V C 2.583 178.740 176.094 0.106 0.000 1.051 391 V CA 1.802 64.190 62.300 0.147 0.000 1.036 391 V CB -0.532 31.353 31.823 0.104 0.000 0.654 391 V HN 0.493 nan 8.190 nan 0.000 0.451 392 E N 0.343 120.587 120.200 0.074 0.000 2.077 392 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 392 E C 2.186 178.768 176.600 -0.029 0.000 0.989 392 E CA 1.636 58.052 56.400 0.026 0.000 0.800 392 E CB -0.113 29.601 29.700 0.023 0.000 0.746 392 E HN 0.610 nan 8.360 nan 0.000 0.452 393 I N -0.350 120.170 120.570 -0.083 0.000 2.163 393 I HA -0.252 3.917 4.170 -0.002 0.000 0.240 393 I C 2.011 177.900 176.117 -0.380 0.000 1.081 393 I CA 1.224 62.333 61.300 -0.319 0.000 1.353 393 I CB -0.229 37.434 38.000 -0.560 0.000 1.054 393 I HN 0.039 nan 8.210 nan 0.000 0.407 394 F N 0.288 120.234 119.950 -0.006 0.000 2.656 394 F HA 0.325 4.851 4.527 -0.002 0.000 0.291 394 F C 1.642 177.443 175.800 0.003 0.000 1.122 394 F CA 0.522 58.517 58.000 -0.008 0.000 1.427 394 F CB -0.595 38.397 39.000 -0.013 0.000 1.125 394 F HN 0.156 nan 8.300 nan 0.000 0.583 395 G N 0.824 109.719 108.800 0.159 0.000 2.601 395 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.261 395 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.261 395 G C 0.350 175.322 174.900 0.120 0.000 1.289 395 G CA 0.296 45.463 45.100 0.111 0.000 0.920 395 G HN 0.186 nan 8.290 nan 0.000 0.571 396 D N 0.539 120.991 120.400 0.087 0.000 2.234 396 D HA 0.088 4.727 4.640 -0.002 0.000 0.205 396 D C 0.853 177.191 176.300 0.064 0.000 0.962 396 D CA 1.052 55.095 54.000 0.072 0.000 0.855 396 D CB -0.079 40.761 40.800 0.067 0.000 0.951 396 D HN 0.352 nan 8.370 nan 0.000 0.500 397 D N 0.839 121.282 120.400 0.072 0.000 2.619 397 D HA 0.474 5.113 4.640 -0.002 0.000 0.224 397 D C -0.382 175.938 176.300 0.033 0.000 1.133 397 D CA 0.110 54.142 54.000 0.053 0.000 1.017 397 D CB 0.205 41.040 40.800 0.060 0.000 1.077 397 D HN 0.011 nan 8.370 nan 0.000 0.503 398 A N 0.313 123.123 122.820 -0.016 0.000 2.608 398 A HA 0.509 4.828 4.320 -0.002 0.000 0.292 398 A C -1.169 176.327 177.584 -0.146 0.000 1.066 398 A CA -0.765 51.198 52.037 -0.124 0.000 0.676 398 A CB 1.475 20.358 19.000 -0.196 0.000 1.277 398 A HN 0.384 nan 8.150 nan 0.000 0.413 399 C N 2.280 121.437 119.300 -0.238 0.000 2.298 399 C HA 0.747 5.206 4.460 -0.002 0.000 0.323 399 C C -0.673 174.178 174.990 -0.231 0.000 1.284 399 C CA -0.562 58.355 59.018 -0.168 0.000 1.577 399 C CB -1.256 26.370 27.740 -0.189 0.000 2.249 399 C HN 0.640 nan 8.230 nan 0.000 0.497 400 L N 6.806 127.947 121.223 -0.137 0.000 2.272 400 L HA 0.501 4.839 4.340 -0.002 0.000 0.289 400 L C -0.076 176.666 176.870 -0.214 0.000 1.032 400 L CA -0.068 54.645 54.840 -0.213 0.000 0.810 400 L CB 0.987 43.039 42.059 -0.012 0.000 1.205 400 L HN 0.636 nan 8.230 nan 0.000 0.422 401 Q N 3.631 123.154 119.800 -0.462 0.000 2.333 401 Q HA 0.532 4.870 4.340 -0.002 0.000 0.267 401 Q C -1.466 174.184 176.000 -0.583 0.000 1.012 401 Q CA -0.462 55.145 55.803 -0.327 0.000 0.824 401 Q CB 2.562 31.173 28.738 -0.212 0.000 1.290 401 Q HN 0.431 nan 8.270 nan 0.000 0.449 402 F N 0.911 120.830 119.950 -0.051 0.000 2.552 402 F HA 0.344 4.869 4.527 -0.002 0.000 0.369 402 F C 0.858 176.637 175.800 -0.036 0.000 1.112 402 F CA -0.658 57.313 58.000 -0.048 0.000 1.129 402 F CB 1.253 40.232 39.000 -0.035 0.000 1.360 402 F HN 0.758 nan 8.300 nan 0.000 0.473 403 G N 1.377 110.215 108.800 0.062 0.000 2.610 403 G HA2 0.052 4.010 3.960 -0.002 0.000 0.215 403 G HA3 0.052 4.010 3.960 -0.002 0.000 0.215 403 G C 1.781 176.729 174.900 0.079 0.000 1.243 403 G CA 0.636 45.767 45.100 0.052 0.000 0.847 403 G HN 0.717 nan 8.290 nan 0.000 0.560 404 G N 0.716 109.555 108.800 0.065 0.000 2.442 404 G HA2 0.039 3.998 3.960 -0.002 0.000 0.219 404 G HA3 0.039 3.998 3.960 -0.002 0.000 0.219 404 G C 1.675 176.629 174.900 0.091 0.000 1.141 404 G CA 1.370 46.527 45.100 0.096 0.000 0.763 404 G HN 0.699 nan 8.290 nan 0.000 0.554 405 G N -0.824 107.970 108.800 -0.010 0.000 2.776 405 G HA2 0.154 4.112 3.960 -0.002 0.000 0.209 405 G HA3 0.154 4.112 3.960 -0.002 0.000 0.209 405 G C 1.425 176.423 174.900 0.162 0.000 1.145 405 G CA 1.528 46.534 45.100 -0.157 0.000 0.791 405 G HN 0.419 nan 8.290 nan 0.000 0.530 406 T N 0.246 114.928 114.554 0.213 0.000 3.114 406 T HA 0.092 4.441 4.350 -0.002 0.000 0.240 406 T C 1.967 176.795 174.700 0.214 0.000 0.983 406 T CA -0.081 62.137 62.100 0.196 0.000 1.151 406 T CB -0.040 68.894 68.868 0.110 0.000 0.974 406 T HN 0.062 nan 8.240 nan 0.000 0.442 407 L N 1.559 122.883 121.223 0.168 0.000 2.622 407 L HA 0.265 4.604 4.340 -0.002 0.000 0.233 407 L C 2.209 179.200 176.870 0.202 0.000 1.156 407 L CA 0.781 55.707 54.840 0.143 0.000 0.866 407 L CB -0.240 41.868 42.059 0.081 0.000 0.980 407 L HN 0.361 nan 8.230 nan 0.000 0.448 408 G N -3.018 105.977 108.800 0.325 0.000 3.126 408 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.224 408 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.224 408 G C 0.529 175.629 174.900 0.332 0.000 1.142 408 G CA -0.295 45.041 45.100 0.393 0.000 0.759 408 G HN 0.272 nan 8.290 nan 0.000 0.550 409 H N 1.952 121.161 119.070 0.232 0.000 2.897 409 H HA 0.084 4.639 4.556 -0.002 0.000 0.347 409 H C -1.153 174.134 175.328 -0.069 0.000 1.068 409 H CA -1.050 54.983 56.048 -0.025 0.000 1.426 409 H CB 2.056 31.827 29.762 0.015 0.000 1.410 409 H HN 0.005 nan 8.280 nan 0.000 0.597 410 P HA -0.111 nan 4.420 nan 0.000 0.223 410 P C 0.635 178.153 177.300 0.363 0.000 1.151 410 P CA 1.012 64.093 63.100 -0.033 0.000 0.787 410 P CB 0.133 31.718 31.700 -0.191 0.000 0.788 411 W N 0.342 121.835 121.300 0.322 0.000 3.220 411 W HA 0.513 5.172 4.660 -0.002 0.000 0.328 411 W C 1.044 177.609 176.519 0.077 0.000 1.205 411 W CA 0.368 57.815 57.345 0.171 0.000 1.773 411 W CB -0.568 28.986 29.460 0.156 0.000 1.086 411 W HN 0.035 nan 8.180 nan 0.000 0.622 412 G N 0.977 109.954 108.800 0.296 0.000 2.566 412 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.599 412 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.599 412 G C 0.602 175.526 174.900 0.041 0.000 1.292 412 G CA -0.210 44.970 45.100 0.132 0.000 0.922 412 G HN -0.043 nan 8.290 nan 0.000 0.514 413 N N -0.058 118.643 118.700 0.003 0.000 2.142 413 N HA 0.038 4.777 4.740 -0.002 0.000 0.186 413 N C 2.680 178.133 175.510 -0.095 0.000 1.023 413 N CA 2.334 55.364 53.050 -0.035 0.000 0.852 413 N CB -0.586 37.873 38.487 -0.046 0.000 0.998 413 N HN 1.044 nan 8.380 nan 0.000 0.424 414 A N 1.411 124.164 122.820 -0.113 0.000 1.873 414 A HA -0.013 4.305 4.320 -0.002 0.000 0.215 414 A C -0.216 177.279 177.584 -0.148 0.000 1.186 414 A CA 1.200 53.156 52.037 -0.135 0.000 0.616 414 A CB -1.424 17.492 19.000 -0.141 0.000 0.823 414 A HN 0.208 nan 8.150 nan 0.000 0.442 415 P HA -0.059 nan 4.420 nan 0.000 0.217 415 P C 1.732 178.659 177.300 -0.622 0.000 1.150 415 P CA 1.640 64.558 63.100 -0.303 0.000 0.832 415 P CB -0.322 31.282 31.700 -0.160 0.000 0.787 416 G N 0.245 108.676 108.800 -0.615 0.000 2.418 416 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 416 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 416 G C 1.653 176.464 174.900 -0.149 0.000 1.158 416 G CA 0.979 45.879 45.100 -0.333 0.000 0.771 416 G HN 0.308 nan 8.290 nan 0.000 0.545 417 A N 1.206 123.946 122.820 -0.134 0.000 1.877 417 A HA 0.272 4.591 4.320 -0.002 0.000 0.216 417 A C 2.835 180.351 177.584 -0.114 0.000 1.186 417 A CA 2.293 54.269 52.037 -0.101 0.000 0.620 417 A CB -0.854 18.092 19.000 -0.089 0.000 0.822 417 A HN 0.805 nan 8.150 nan 0.000 0.443 418 A N -0.097 122.648 122.820 -0.126 0.000 1.902 418 A HA 0.134 4.452 4.320 -0.002 0.000 0.217 418 A C 2.513 180.040 177.584 -0.096 0.000 1.181 418 A CA 2.183 54.163 52.037 -0.095 0.000 0.623 418 A CB -1.059 17.889 19.000 -0.086 0.000 0.818 418 A HN 1.084 nan 8.150 nan 0.000 0.443 419 A N 0.365 123.106 122.820 -0.132 0.000 1.883 419 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 419 A C 1.904 179.407 177.584 -0.134 0.000 1.186 419 A CA 1.960 53.935 52.037 -0.102 0.000 0.624 419 A CB -0.927 18.049 19.000 -0.041 0.000 0.822 419 A HN 0.716 nan 8.150 nan 0.000 0.444 420 N N -1.269 117.313 118.700 -0.196 0.000 2.142 420 N HA -0.162 4.577 4.740 -0.002 0.000 0.186 420 N C 1.968 177.352 175.510 -0.210 0.000 1.023 420 N CA 1.330 54.172 53.050 -0.345 0.000 0.852 420 N CB -0.134 38.039 38.487 -0.523 0.000 0.998 420 N HN 0.436 nan 8.380 nan 0.000 0.424 421 R N 1.135 121.561 120.500 -0.124 0.000 2.075 421 R HA -0.006 4.332 4.340 -0.002 0.000 0.232 421 R C 1.758 178.036 176.300 -0.037 0.000 1.126 421 R CA 1.041 57.101 56.100 -0.066 0.000 0.963 421 R CB -0.747 29.524 30.300 -0.047 0.000 0.858 421 R HN 0.010 nan 8.270 nan 0.000 0.435 422 V N 0.924 120.828 119.914 -0.016 0.000 2.295 422 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 422 V C 2.368 178.458 176.094 -0.006 0.000 1.049 422 V CA 2.013 64.335 62.300 0.037 0.000 1.024 422 V CB -1.012 30.878 31.823 0.113 0.000 0.648 422 V HN 0.551 nan 8.190 nan 0.000 0.447 423 A N -0.154 122.631 122.820 -0.059 0.000 1.877 423 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 423 A C 2.177 179.731 177.584 -0.049 0.000 1.186 423 A CA 2.214 54.203 52.037 -0.080 0.000 0.620 423 A CB -0.627 18.288 19.000 -0.141 0.000 0.822 423 A HN 0.468 nan 8.150 nan 0.000 0.443 424 L N 0.126 121.321 121.223 -0.047 0.000 2.017 424 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 424 L C 2.167 179.035 176.870 -0.003 0.000 1.073 424 L CA 2.516 57.353 54.840 -0.006 0.000 0.745 424 L CB -0.695 41.367 42.059 0.006 0.000 0.894 424 L HN 0.525 nan 8.230 nan 0.000 0.432 425 E N -0.389 119.802 120.200 -0.014 0.000 2.106 425 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 425 E C 2.150 178.731 176.600 -0.032 0.000 0.984 425 E CA 1.002 57.391 56.400 -0.018 0.000 0.806 425 E CB -0.280 29.409 29.700 -0.019 0.000 0.750 425 E HN 0.675 nan 8.360 nan 0.000 0.458 426 A N 0.844 123.641 122.820 -0.038 0.000 1.902 426 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 426 A C 2.419 179.984 177.584 -0.032 0.000 1.181 426 A CA 1.119 53.124 52.037 -0.053 0.000 0.623 426 A CB -0.777 18.193 19.000 -0.051 0.000 0.818 426 A HN 0.340 nan 8.150 nan 0.000 0.443 427 C N -1.114 118.178 119.300 -0.013 0.000 2.440 427 C HA -0.054 4.405 4.460 -0.002 0.000 0.278 427 C C 3.040 178.036 174.990 0.010 0.000 1.295 427 C CA 1.474 60.495 59.018 0.006 0.000 1.738 427 C CB -1.436 26.320 27.740 0.027 0.000 1.987 427 C HN 0.648 nan 8.230 nan 0.000 0.492 428 T N 0.237 114.797 114.554 0.009 0.000 2.708 428 T HA -0.259 4.090 4.350 -0.002 0.000 0.266 428 T C 1.857 176.557 174.700 0.000 0.000 1.037 428 T CA 1.745 63.852 62.100 0.012 0.000 1.146 428 T CB -0.411 68.466 68.868 0.014 0.000 0.865 428 T HN 0.668 nan 8.240 nan 0.000 0.435 429 Q N 0.706 120.497 119.800 -0.016 0.000 2.061 429 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 429 Q C 2.499 178.485 176.000 -0.023 0.000 0.984 429 Q CA 1.654 57.441 55.803 -0.027 0.000 0.846 429 Q CB -0.336 28.369 28.738 -0.054 0.000 0.902 429 Q HN 0.534 nan 8.270 nan 0.000 0.421 430 A N 1.361 124.169 122.820 -0.021 0.000 1.883 430 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 430 A C 2.158 179.740 177.584 -0.002 0.000 1.186 430 A CA 1.611 53.639 52.037 -0.014 0.000 0.624 430 A CB -0.783 18.211 19.000 -0.009 0.000 0.822 430 A HN 0.454 nan 8.150 nan 0.000 0.444 431 R N 0.116 120.619 120.500 0.005 0.000 2.083 431 R HA -0.173 4.165 4.340 -0.002 0.000 0.237 431 R C 1.899 178.203 176.300 0.007 0.000 1.137 431 R CA 1.977 58.084 56.100 0.011 0.000 0.951 431 R CB -0.580 29.732 30.300 0.019 0.000 0.851 431 R HN 0.748 nan 8.270 nan 0.000 0.434 432 N N 0.095 118.797 118.700 0.004 0.000 2.223 432 N HA -0.160 4.579 4.740 -0.002 0.000 0.185 432 N C 1.135 176.643 175.510 -0.002 0.000 1.016 432 N CA 1.148 54.199 53.050 0.002 0.000 0.863 432 N CB -0.026 38.461 38.487 0.000 0.000 0.983 432 N HN 0.436 nan 8.380 nan 0.000 0.429 433 E N -0.293 119.903 120.200 -0.007 0.000 2.482 433 E HA 0.013 4.362 4.350 -0.002 0.000 0.196 433 E C 0.958 177.555 176.600 -0.004 0.000 1.047 433 E CA 0.220 56.615 56.400 -0.009 0.000 0.869 433 E CB 0.250 29.941 29.700 -0.016 0.000 0.836 433 E HN 0.485 nan 8.360 nan 0.000 0.520 434 G N 1.704 110.504 108.800 -0.000 0.000 2.168 434 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.197 434 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.197 434 G C 0.051 174.953 174.900 0.004 0.000 0.997 434 G CA -0.501 44.601 45.100 0.002 0.000 0.658 434 G HN 0.097 nan 8.290 nan 0.000 0.513 435 R N 0.733 121.235 120.500 0.004 0.000 2.438 435 R HA 0.379 4.718 4.340 -0.002 0.000 0.287 435 R C -0.695 175.613 176.300 0.012 0.000 1.077 435 R CA -0.476 55.629 56.100 0.008 0.000 1.034 435 R CB 0.771 31.076 30.300 0.007 0.000 0.993 435 R HN 0.156 nan 8.270 nan 0.000 0.459 436 D N 3.776 124.185 120.400 0.015 0.000 2.365 436 D HA 0.031 4.670 4.640 -0.002 0.000 0.237 436 D C 0.956 177.271 176.300 0.024 0.000 1.190 436 D CA -0.066 53.944 54.000 0.017 0.000 0.867 436 D CB 0.855 41.664 40.800 0.015 0.000 1.050 436 D HN 0.460 nan 8.370 nan 0.000 0.491 437 L N 3.212 124.452 121.223 0.028 0.000 2.201 437 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 437 L C 2.356 179.253 176.870 0.044 0.000 1.105 437 L CA 0.924 55.787 54.840 0.039 0.000 0.775 437 L CB -0.222 41.863 42.059 0.043 0.000 0.913 437 L HN 0.442 nan 8.230 nan 0.000 0.440 438 A N 0.238 123.079 122.820 0.034 0.000 1.969 438 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 438 A C 2.357 179.962 177.584 0.035 0.000 1.169 438 A CA 1.361 53.417 52.037 0.033 0.000 0.635 438 A CB -0.259 18.752 19.000 0.019 0.000 0.810 438 A HN 0.379 nan 8.150 nan 0.000 0.445 439 R N -1.183 119.335 120.500 0.031 0.000 2.225 439 R HA 0.132 4.470 4.340 -0.002 0.000 0.194 439 R C 0.859 177.182 176.300 0.038 0.000 0.957 439 R CA 0.887 57.005 56.100 0.031 0.000 1.042 439 R CB 0.177 30.491 30.300 0.022 0.000 1.004 439 R HN 0.537 nan 8.270 nan 0.000 0.509 440 E N -0.250 119.974 120.200 0.041 0.000 2.583 440 E HA 0.119 4.468 4.350 -0.002 0.000 0.213 440 E C 1.335 177.971 176.600 0.059 0.000 0.989 440 E CA -0.059 56.367 56.400 0.044 0.000 0.991 440 E CB 1.150 30.869 29.700 0.032 0.000 1.040 440 E HN 0.327 nan 8.360 nan 0.000 0.481 441 G N 1.458 110.300 108.800 0.071 0.000 2.446 441 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.217 441 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.217 441 G C 1.489 176.463 174.900 0.124 0.000 1.168 441 G CA 0.934 46.088 45.100 0.089 0.000 0.771 441 G HN 0.378 nan 8.290 nan 0.000 0.551 442 G N 0.861 109.754 108.800 0.156 0.000 2.446 442 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.217 442 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.217 442 G C 1.484 176.500 174.900 0.193 0.000 1.168 442 G CA 1.373 46.615 45.100 0.237 0.000 0.771 442 G HN 0.361 nan 8.290 nan 0.000 0.551 443 D N 0.246 120.718 120.400 0.119 0.000 2.117 443 D HA -0.090 4.549 4.640 -0.002 0.000 0.197 443 D C 2.782 179.119 176.300 0.060 0.000 0.987 443 D CA 0.813 54.865 54.000 0.086 0.000 0.829 443 D CB -0.442 40.393 40.800 0.059 0.000 0.961 443 D HN 0.222 nan 8.370 nan 0.000 0.460 444 V N 1.732 121.675 119.914 0.048 0.000 2.295 444 V HA -0.220 3.898 4.120 -0.002 0.000 0.246 444 V C 2.515 178.605 176.094 -0.008 0.000 1.049 444 V CA 1.060 63.370 62.300 0.017 0.000 1.024 444 V CB -0.235 31.597 31.823 0.016 0.000 0.648 444 V HN 0.173 nan 8.190 nan 0.000 0.447 445 I N -0.225 120.334 120.570 -0.019 0.000 2.252 445 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 445 I C 2.661 178.680 176.117 -0.163 0.000 1.102 445 I CA 1.566 62.773 61.300 -0.154 0.000 1.385 445 I CB -1.190 36.629 38.000 -0.302 0.000 1.064 445 I HN 0.311 nan 8.210 nan 0.000 0.414 446 R N 0.355 120.846 120.500 -0.015 0.000 2.091 446 R HA -0.137 4.201 4.340 -0.002 0.000 0.238 446 R C 2.503 178.823 176.300 0.034 0.000 1.136 446 R CA 1.759 57.892 56.100 0.055 0.000 0.959 446 R CB -0.252 30.146 30.300 0.164 0.000 0.856 446 R HN 0.290 nan 8.270 nan 0.000 0.437 447 S N 0.488 116.208 115.700 0.033 0.000 2.368 447 S HA -0.129 4.340 4.470 -0.002 0.000 0.225 447 S C 2.032 176.671 174.600 0.065 0.000 1.030 447 S CA 1.241 59.467 58.200 0.044 0.000 0.999 447 S CB -0.125 63.089 63.200 0.024 0.000 0.844 447 S HN 0.486 nan 8.310 nan 0.000 0.459 448 A N 0.610 123.450 122.820 0.032 0.000 1.930 448 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 448 A C 2.380 180.021 177.584 0.096 0.000 1.175 448 A CA 1.422 53.510 52.037 0.086 0.000 0.627 448 A CB -1.226 17.784 19.000 0.017 0.000 0.815 448 A HN 0.637 nan 8.150 nan 0.000 0.443 449 c N 0.133 118.720 118.600 -0.021 0.000 2.413 449 c HA -0.091 4.478 4.570 -0.002 0.000 0.276 449 c C 2.638 176.736 174.090 0.013 0.000 1.248 449 c CA 1.122 57.419 56.329 -0.053 0.000 1.742 449 c CB -0.824 41.614 42.510 -0.120 0.000 2.017 449 c HN 0.524 nan 8.230 nan 0.000 0.481 450 K N -0.097 120.339 120.400 0.059 0.000 2.063 450 K HA -0.203 4.115 4.320 -0.002 0.000 0.208 450 K C 1.694 178.357 176.600 0.105 0.000 1.048 450 K CA 1.596 57.930 56.287 0.078 0.000 0.928 450 K CB -0.632 31.927 32.500 0.098 0.000 0.713 450 K HN 0.799 nan 8.250 nan 0.000 0.442 451 W N 1.979 123.268 121.300 -0.019 0.000 2.441 451 W HA 0.010 4.668 4.660 -0.002 0.000 0.302 451 W C 0.677 177.191 176.519 -0.008 0.000 1.191 451 W CA 1.112 58.449 57.345 -0.012 0.000 1.327 451 W CB 0.045 29.494 29.460 -0.018 0.000 1.128 451 W HN -0.099 nan 8.180 nan 0.000 0.522 452 S N 0.789 116.388 115.700 -0.169 0.000 2.422 452 S HA 0.287 4.756 4.470 -0.002 0.000 0.308 452 S C -1.563 172.915 174.600 -0.204 0.000 1.097 452 S CA -1.543 56.427 58.200 -0.383 0.000 1.099 452 S CB 1.315 64.453 63.200 -0.103 0.000 0.976 452 S HN -0.148 nan 8.310 nan 0.000 0.471 453 P HA -0.031 nan 4.420 nan 0.000 0.217 453 P C 0.884 178.108 177.300 -0.127 0.000 1.150 453 P CA 0.957 64.044 63.100 -0.021 0.000 0.832 453 P CB 0.196 31.982 31.700 0.143 0.000 0.787 454 E N -0.569 119.564 120.200 -0.110 0.000 2.051 454 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 454 E C 1.854 178.340 176.600 -0.191 0.000 0.991 454 E CA 0.815 57.071 56.400 -0.240 0.000 0.799 454 E CB -1.286 28.345 29.700 -0.115 0.000 0.748 454 E HN 0.099 nan 8.360 nan 0.000 0.449 455 L N 0.500 121.638 121.223 -0.141 0.000 2.056 455 L HA -0.032 4.307 4.340 -0.002 0.000 0.207 455 L C 2.048 178.809 176.870 -0.182 0.000 1.078 455 L CA 2.013 56.776 54.840 -0.127 0.000 0.749 455 L CB -0.953 41.053 42.059 -0.090 0.000 0.901 455 L HN 0.116 nan 8.230 nan 0.000 0.433 456 A N -0.396 122.317 122.820 -0.178 0.000 1.940 456 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 456 A C 2.455 179.890 177.584 -0.249 0.000 1.176 456 A CA 1.993 53.931 52.037 -0.165 0.000 0.631 456 A CB -1.171 17.768 19.000 -0.101 0.000 0.814 456 A HN 0.587 nan 8.150 nan 0.000 0.446 457 A N -0.333 122.225 122.820 -0.437 0.000 1.933 457 A HA 0.186 4.505 4.320 -0.002 0.000 0.218 457 A C 2.490 179.655 177.584 -0.698 0.000 1.175 457 A CA 2.016 53.655 52.037 -0.663 0.000 0.628 457 A CB -0.925 17.296 19.000 -1.297 0.000 0.814 457 A HN 1.041 nan 8.150 nan 0.000 0.444 458 A N -0.782 121.695 122.820 -0.572 0.000 1.898 458 A HA -0.142 4.176 4.320 -0.002 0.000 0.216 458 A C 2.296 179.778 177.584 -0.170 0.000 1.181 458 A CA 1.600 53.396 52.037 -0.402 0.000 0.620 458 A CB -1.315 17.708 19.000 0.039 0.000 0.819 458 A HN 0.619 nan 8.150 nan 0.000 0.442 459 c N -0.795 117.724 118.600 -0.136 0.000 2.413 459 c HA -0.096 4.472 4.570 -0.002 0.000 0.276 459 c C 2.682 176.938 174.090 0.276 0.000 1.248 459 c CA 1.451 57.801 56.329 0.036 0.000 1.742 459 c CB -1.132 41.294 42.510 -0.140 0.000 2.017 459 c HN 0.779 nan 8.230 nan 0.000 0.481 460 E N 1.355 121.553 120.200 -0.003 0.000 2.072 460 E HA -0.142 4.206 4.350 -0.002 0.000 0.191 460 E C 2.120 178.632 176.600 -0.146 0.000 0.985 460 E CA 1.919 58.294 56.400 -0.041 0.000 0.801 460 E CB -0.205 29.429 29.700 -0.109 0.000 0.750 460 E HN 0.531 nan 8.360 nan 0.000 0.452 461 V N -1.968 117.724 119.914 -0.370 0.000 2.515 461 V HA -0.057 4.062 4.120 -0.002 0.000 0.250 461 V C 1.405 177.213 176.094 -0.477 0.000 1.058 461 V CA 1.357 63.316 62.300 -0.569 0.000 1.064 461 V CB -0.642 30.574 31.823 -1.013 0.000 0.675 461 V HN 0.299 nan 8.190 nan 0.000 0.461 462 W N 0.516 121.749 121.300 -0.112 0.000 2.966 462 W HA 0.454 5.113 4.660 -0.002 0.000 0.406 462 W C 1.909 178.284 176.519 -0.240 0.000 1.027 462 W CA -0.791 56.391 57.345 -0.272 0.000 1.930 462 W CB -0.003 29.084 29.460 -0.622 0.000 1.144 462 W HN 0.316 nan 8.180 nan 0.000 0.626 463 K N 1.204 121.628 120.400 0.040 0.000 2.074 463 K HA -0.195 4.124 4.320 -0.002 0.000 0.209 463 K C 1.193 177.563 176.600 -0.383 0.000 1.048 463 K CA 1.532 57.631 56.287 -0.313 0.000 0.926 463 K CB 0.271 32.661 32.500 -0.183 0.000 0.713 463 K HN -0.130 nan 8.250 nan 0.000 0.444 464 E N 0.395 120.481 120.200 -0.190 0.000 2.463 464 E HA 0.044 4.393 4.350 -0.002 0.000 0.193 464 E C -0.263 176.268 176.600 -0.114 0.000 1.041 464 E CA 0.028 56.327 56.400 -0.168 0.000 0.879 464 E CB 0.451 30.074 29.700 -0.128 0.000 0.997 464 E HN 0.235 nan 8.360 nan 0.000 0.478 465 I N 2.126 122.663 120.570 -0.054 0.000 2.322 465 I HA 0.172 4.341 4.170 -0.002 0.000 0.292 465 I C 0.371 176.516 176.117 0.046 0.000 1.060 465 I CA 0.024 61.317 61.300 -0.012 0.000 1.309 465 I CB 0.160 38.211 38.000 0.085 0.000 1.415 465 I HN -0.276 nan 8.210 nan 0.000 0.492 466 K N 5.617 125.914 120.400 -0.171 0.000 2.443 466 K HA 0.632 4.951 4.320 -0.002 0.000 0.251 466 K C -1.382 174.982 176.600 -0.394 0.000 0.972 466 K CA -0.604 55.626 56.287 -0.094 0.000 0.833 466 K CB 2.468 34.950 32.500 -0.030 0.000 1.317 466 K HN 0.132 nan 8.250 nan 0.000 0.441 467 F N 1.484 121.526 119.950 0.153 0.000 2.532 467 F HA 0.293 4.819 4.527 -0.002 0.000 0.365 467 F C -0.540 175.328 175.800 0.114 0.000 1.112 467 F CA -0.509 57.595 58.000 0.173 0.000 1.082 467 F CB 1.487 40.618 39.000 0.219 0.000 1.319 467 F HN 0.304 nan 8.300 nan 0.000 0.457 468 E N 3.756 123.956 120.200 -0.001 0.000 2.279 468 E HA 0.503 4.852 4.350 -0.002 0.000 0.252 468 E C -1.310 175.117 176.600 -0.288 0.000 0.894 468 E CA -0.422 55.946 56.400 -0.053 0.000 0.785 468 E CB 1.718 31.369 29.700 -0.083 0.000 1.237 468 E HN 0.310 nan 8.360 nan 0.000 0.418 469 F N 0.396 120.393 119.950 0.079 0.000 2.613 469 F HA 0.219 4.745 4.527 -0.002 0.000 0.314 469 F C 0.221 176.051 175.800 0.051 0.000 1.075 469 F CA -1.183 56.855 58.000 0.064 0.000 0.945 469 F CB 1.433 40.477 39.000 0.074 0.000 1.310 469 F HN 0.233 nan 8.300 nan 0.000 0.467 470 D N 0.837 121.386 120.400 0.249 0.000 2.458 470 D HA 0.123 4.762 4.640 -0.002 0.000 0.243 470 D C -0.490 175.895 176.300 0.141 0.000 1.146 470 D CA 0.525 54.617 54.000 0.152 0.000 0.877 470 D CB 0.771 41.642 40.800 0.119 0.000 1.176 470 D HN 0.406 nan 8.370 nan 0.000 0.461 471 T N 5.657 120.276 114.554 0.108 0.000 2.780 471 T HA 0.141 4.489 4.350 -0.002 0.000 0.294 471 T C 1.384 176.131 174.700 0.078 0.000 0.949 471 T CA -0.766 61.391 62.100 0.094 0.000 1.074 471 T CB 0.830 69.752 68.868 0.089 0.000 0.910 471 T HN 0.286 nan 8.240 nan 0.000 0.501 472 I N 1.724 122.335 120.570 0.068 0.000 2.296 472 I HA 0.019 4.188 4.170 -0.002 0.000 0.242 472 I C 1.441 177.605 176.117 0.078 0.000 1.087 472 I CA 0.905 62.242 61.300 0.061 0.000 1.393 472 I CB -0.694 37.329 38.000 0.039 0.000 1.093 472 I HN 0.575 nan 8.210 nan 0.000 0.421 473 D N 2.836 123.291 120.400 0.090 0.000 2.600 473 D HA 0.067 4.706 4.640 -0.002 0.000 0.226 473 D C 0.041 176.435 176.300 0.157 0.000 1.119 473 D CA 0.159 54.238 54.000 0.133 0.000 1.051 473 D CB -0.250 40.630 40.800 0.133 0.000 1.106 473 D HN 0.096 nan 8.370 nan 0.000 0.491 474 K N 1.480 121.956 120.400 0.127 0.000 2.098 474 K HA 0.363 4.682 4.320 -0.002 0.000 0.261 474 K C 0.608 177.279 176.600 0.118 0.000 0.987 474 K CA -0.869 55.484 56.287 0.110 0.000 0.916 474 K CB 1.531 34.078 32.500 0.078 0.000 1.039 474 K HN 0.241 nan 8.250 nan 0.000 0.455 475 L N 0.000 121.279 121.223 0.093 0.000 2.949 475 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 475 L CA 0.000 54.887 54.840 0.078 0.000 0.813 475 L CB 0.000 42.078 42.059 0.031 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502