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 1olx_1_A DATA FIRST_RESID 5 DATA SEQUENCE DKPQFPGASA EFIDKLEFIQ PNVISGIPIY RVMDRQGQII NPSEDPHLPK DATA SEQUENCE EKVLKLYKSM TLLNTMDRIL YESQRQGRIS FYMTNYGEEG THVGSAAALD DATA SEQUENCE NTDLVFGQYR EAGVLMYRDY PLELFMAQCY GNISDLGKGR QMPVHYGCKE DATA SEQUENCE RHFVTISSPL ATQIPQAVGA AYAAKRANAN RVVICYFGEG AASEGDAHAG DATA SEQUENCE FNFAATLECP IIFFCRNNGY AISTPTSEQY RGDGIAARGP GYGIMSIRVD DATA SEQUENCE GNDVFAVYNA TKEARRRAVA ENQPFLIEAM TYRIGHHSTS DDSSAYRXXX DATA SEQUENCE XXNYWDKQDH PISRLRHYLL SQGWWDEEQE KAWRKQSRRK VMEAFEQAER DATA SEQUENCE KPKPNPNLLF SDVYQEMPAQ LRKQQESLAR HLQTYGEHYP LDHFDK 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.457 176.300 0.262 0.000 2.045 5 D CA 0.000 54.098 54.000 0.163 0.000 0.868 5 D CB 0.000 40.886 40.800 0.144 0.000 0.688 6 K N 2.091 122.600 120.400 0.182 0.000 2.345 6 K HA 0.693 5.013 4.320 0.001 0.000 0.255 6 K C -2.843 173.663 176.600 -0.157 0.000 0.934 6 K CA -2.175 54.114 56.287 0.004 0.000 0.801 6 K CB 1.661 34.141 32.500 -0.034 0.000 1.137 6 K HN 0.055 nan 8.250 nan 0.000 0.424 7 P HA 0.104 nan 4.420 nan 0.000 0.267 7 P C -0.390 176.691 177.300 -0.364 0.000 1.205 7 P CA -0.054 62.636 63.100 -0.683 0.000 0.765 7 P CB 0.772 32.013 31.700 -0.765 0.000 0.828 8 Q N 1.413 120.924 119.800 -0.482 0.000 2.247 8 Q HA 0.184 4.524 4.340 0.001 0.000 0.211 8 Q C -0.010 175.801 176.000 -0.315 0.000 0.861 8 Q CA -0.109 55.479 55.803 -0.359 0.000 0.949 8 Q CB 0.018 28.565 28.738 -0.319 0.000 1.115 8 Q HN 0.460 nan 8.270 nan 0.000 0.507 9 F N 2.953 122.872 119.950 -0.052 0.000 2.608 9 F HA 0.017 4.544 4.527 0.001 0.000 0.380 9 F C -0.700 175.075 175.800 -0.041 0.000 1.083 9 F CA -1.080 56.897 58.000 -0.037 0.000 1.266 9 F CB -0.017 38.961 39.000 -0.037 0.000 1.076 9 F HN 0.011 nan 8.300 nan 0.000 0.574 10 P HA -0.050 nan 4.420 nan 0.000 0.220 10 P C 1.586 178.920 177.300 0.056 0.000 1.152 10 P CA 1.271 64.411 63.100 0.067 0.000 0.812 10 P CB 0.018 31.746 31.700 0.047 0.000 0.792 11 G N -0.330 108.512 108.800 0.071 0.000 2.509 11 G HA2 0.209 4.170 3.960 0.001 0.000 0.218 11 G HA3 0.209 4.170 3.960 0.001 0.000 0.218 11 G C 0.620 175.525 174.900 0.009 0.000 1.124 11 G CA 0.726 45.840 45.100 0.024 0.000 0.776 11 G HN 0.651 nan 8.290 nan 0.000 0.547 12 A N -1.238 121.599 122.820 0.029 0.000 2.609 12 A HA 0.708 5.029 4.320 0.001 0.000 0.291 12 A C -0.729 176.858 177.584 0.006 0.000 1.096 12 A CA -0.174 51.864 52.037 0.002 0.000 0.684 12 A CB 1.188 20.175 19.000 -0.022 0.000 1.282 12 A HN 0.490 nan 8.150 nan 0.000 0.412 13 S N 0.011 115.700 115.700 -0.019 0.000 2.667 13 S HA 0.742 5.213 4.470 0.001 0.000 0.304 13 S C -0.383 174.189 174.600 -0.047 0.000 1.135 13 S CA 0.432 58.612 58.200 -0.033 0.000 1.125 13 S CB 0.063 63.245 63.200 -0.031 0.000 0.996 13 S HN 2.279 nan 8.310 nan 0.000 0.474 14 A N 4.152 126.930 122.820 -0.070 0.000 2.581 14 A HA 0.790 5.110 4.320 0.001 0.000 0.290 14 A C -1.322 176.174 177.584 -0.145 0.000 1.119 14 A CA -0.895 51.092 52.037 -0.084 0.000 0.670 14 A CB 0.952 19.911 19.000 -0.068 0.000 1.280 14 A HN 0.667 nan 8.150 nan 0.000 0.425 15 E N -0.355 119.773 120.200 -0.120 0.000 2.232 15 E HA 0.612 4.962 4.350 0.001 0.000 0.264 15 E C -1.262 175.271 176.600 -0.112 0.000 0.973 15 E CA -0.506 55.808 56.400 -0.142 0.000 0.849 15 E CB 1.057 30.732 29.700 -0.041 0.000 1.198 15 E HN 0.417 nan 8.360 nan 0.000 0.407 16 F N 1.234 121.200 119.950 0.028 0.000 2.406 16 F HA 0.331 4.859 4.527 0.001 0.000 0.327 16 F C 0.443 176.246 175.800 0.006 0.000 1.153 16 F CA -0.214 57.802 58.000 0.027 0.000 1.218 16 F CB 0.421 39.439 39.000 0.030 0.000 1.215 16 F HN 0.231 nan 8.300 nan 0.000 0.570 17 I N 1.766 122.472 120.570 0.226 0.000 2.647 17 I HA 0.245 4.415 4.170 0.001 0.000 0.295 17 I C -0.043 176.115 176.117 0.068 0.000 1.078 17 I CA -0.590 60.772 61.300 0.102 0.000 1.048 17 I CB 1.851 39.878 38.000 0.045 0.000 1.239 17 I HN 0.729 nan 8.210 nan 0.000 0.421 18 D N 5.287 125.706 120.400 0.032 0.000 2.360 18 D HA 0.076 4.717 4.640 0.001 0.000 0.210 18 D C -0.157 176.137 176.300 -0.010 0.000 1.047 18 D CA 0.164 54.164 54.000 -0.000 0.000 0.854 18 D CB 0.445 41.242 40.800 -0.004 0.000 0.936 18 D HN 0.335 nan 8.370 nan 0.000 0.514 19 K N 0.662 121.057 120.400 -0.008 0.000 2.316 19 K HA 0.390 4.710 4.320 0.001 0.000 0.251 19 K C -0.695 175.886 176.600 -0.033 0.000 0.934 19 K CA -0.941 55.337 56.287 -0.014 0.000 0.802 19 K CB 3.046 35.543 32.500 -0.005 0.000 1.171 19 K HN -0.032 nan 8.250 nan 0.000 0.426 20 L N 3.624 124.823 121.223 -0.040 0.000 2.433 20 L HA 0.092 4.432 4.340 0.001 0.000 0.275 20 L C -0.791 176.035 176.870 -0.074 0.000 1.128 20 L CA 0.629 55.419 54.840 -0.083 0.000 0.875 20 L CB 0.034 42.060 42.059 -0.054 0.000 1.171 20 L HN 0.615 nan 8.230 nan 0.000 0.463 21 E N 5.405 125.518 120.200 -0.145 0.000 2.294 21 E HA 0.231 4.581 4.350 0.001 0.000 0.272 21 E C -1.370 175.140 176.600 -0.150 0.000 0.896 21 E CA -0.616 55.743 56.400 -0.069 0.000 0.802 21 E CB 1.460 31.147 29.700 -0.020 0.000 1.267 21 E HN 0.319 nan 8.360 nan 0.000 0.406 22 F N 2.111 122.060 119.950 -0.002 0.000 2.429 22 F HA 0.162 4.689 4.527 0.001 0.000 0.348 22 F C 0.830 176.627 175.800 -0.005 0.000 1.109 22 F CA -0.564 57.433 58.000 -0.005 0.000 1.232 22 F CB 0.556 39.553 39.000 -0.006 0.000 1.157 22 F HN 0.321 nan 8.300 nan 0.000 0.564 23 I N 3.772 124.428 120.570 0.144 0.000 2.471 23 I HA 0.079 4.249 4.170 0.001 0.000 0.286 23 I C 0.157 176.335 176.117 0.101 0.000 1.079 23 I CA -0.318 61.033 61.300 0.084 0.000 1.398 23 I CB 0.357 38.380 38.000 0.040 0.000 1.403 23 I HN 0.464 nan 8.210 nan 0.000 0.530 24 Q N 6.916 126.760 119.800 0.072 0.000 2.257 24 Q HA 0.429 4.770 4.340 0.001 0.000 0.255 24 Q C -2.110 173.911 176.000 0.035 0.000 0.920 24 Q CA -1.525 54.311 55.803 0.055 0.000 0.927 24 Q CB 1.672 30.438 28.738 0.047 0.000 1.229 24 Q HN 0.369 nan 8.270 nan 0.000 0.433 25 P HA 0.190 nan 4.420 nan 0.000 0.280 25 P C -1.017 176.296 177.300 0.021 0.000 1.244 25 P CA -0.303 62.809 63.100 0.022 0.000 0.784 25 P CB 0.555 32.267 31.700 0.021 0.000 0.913 26 N N 1.287 119.998 118.700 0.018 0.000 2.602 26 N HA 0.153 4.893 4.740 0.001 0.000 0.238 26 N C 0.603 176.127 175.510 0.023 0.000 1.084 26 N CA -0.214 52.848 53.050 0.020 0.000 0.952 26 N CB 0.486 38.983 38.487 0.016 0.000 1.244 26 N HN 0.075 nan 8.380 nan 0.000 0.512 27 V N 1.568 121.499 119.914 0.029 0.000 2.788 27 V HA 0.007 4.127 4.120 0.001 0.000 0.241 27 V C 1.867 177.985 176.094 0.040 0.000 1.083 27 V CA 0.219 62.542 62.300 0.038 0.000 1.103 27 V CB -0.267 31.584 31.823 0.047 0.000 0.800 27 V HN 0.530 nan 8.190 nan 0.000 0.476 28 I N 1.020 121.610 120.570 0.034 0.000 2.208 28 I HA -0.154 4.017 4.170 0.001 0.000 0.245 28 I C 1.131 177.268 176.117 0.033 0.000 1.097 28 I CA 1.627 62.947 61.300 0.032 0.000 1.363 28 I CB 0.030 38.046 38.000 0.026 0.000 1.051 28 I HN 0.221 nan 8.210 nan 0.000 0.413 29 S N 1.312 117.030 115.700 0.030 0.000 2.252 29 S HA 0.615 5.086 4.470 0.001 0.000 0.180 29 S C 0.312 174.929 174.600 0.029 0.000 1.534 29 S CA -0.354 57.864 58.200 0.030 0.000 1.141 29 S CB 0.237 63.452 63.200 0.025 0.000 1.122 29 S HN 0.523 nan 8.310 nan 0.000 0.475 30 G N 1.160 109.980 108.800 0.033 0.000 2.553 30 G HA2 0.517 4.477 3.960 0.001 0.000 0.278 30 G HA3 0.517 4.477 3.960 0.001 0.000 0.278 30 G C 0.082 174.997 174.900 0.026 0.000 1.349 30 G CA -0.958 44.158 45.100 0.028 0.000 1.037 30 G HN 0.607 nan 8.290 nan 0.000 0.508 31 I N 2.722 123.303 120.570 0.017 0.000 2.742 31 I HA 0.032 4.202 4.170 0.001 0.000 0.287 31 I C -1.269 174.867 176.117 0.032 0.000 1.186 31 I CA -0.889 60.421 61.300 0.017 0.000 1.417 31 I CB 0.560 38.561 38.000 0.002 0.000 1.377 31 I HN 0.289 nan 8.210 nan 0.000 0.556 32 P HA 0.101 nan 4.420 nan 0.000 0.270 32 P C -0.568 176.780 177.300 0.079 0.000 1.223 32 P CA 0.025 63.161 63.100 0.060 0.000 0.785 32 P CB 0.787 32.524 31.700 0.062 0.000 0.923 33 I N 1.911 122.537 120.570 0.094 0.000 2.297 33 I HA 0.112 4.283 4.170 0.001 0.000 0.291 33 I C 0.461 176.672 176.117 0.156 0.000 1.033 33 I CA -0.939 60.428 61.300 0.112 0.000 1.253 33 I CB 0.054 38.114 38.000 0.099 0.000 1.396 33 I HN 0.311 nan 8.210 nan 0.000 0.476 34 Y N 8.216 128.538 120.300 0.036 0.000 2.569 34 Y HA 0.240 4.791 4.550 0.001 0.000 0.332 34 Y C 0.053 175.988 175.900 0.057 0.000 1.120 34 Y CA -0.097 58.028 58.100 0.041 0.000 1.416 34 Y CB 0.245 38.725 38.460 0.033 0.000 1.210 34 Y HN 0.517 nan 8.280 nan 0.000 0.528 35 R N 4.599 124.886 120.500 -0.355 0.000 2.686 35 R HA 0.572 4.912 4.340 0.001 0.000 0.283 35 R C -1.072 174.967 176.300 -0.436 0.000 0.978 35 R CA -0.579 55.323 56.100 -0.330 0.000 0.897 35 R CB 1.644 31.888 30.300 -0.093 0.000 1.192 35 R HN 0.673 nan 8.270 nan 0.000 0.457 36 V N 3.723 123.449 119.914 -0.313 0.000 3.151 36 V HA 0.182 4.302 4.120 0.001 0.000 0.241 36 V C 0.518 176.593 176.094 -0.032 0.000 1.173 36 V CA 0.647 62.840 62.300 -0.179 0.000 1.154 36 V CB 0.420 32.181 31.823 -0.103 0.000 0.898 36 V HN 0.741 nan 8.190 nan 0.000 0.473 37 M N 0.594 120.202 119.600 0.014 0.000 2.518 37 M HA 0.652 5.133 4.480 0.001 0.000 0.300 37 M C -1.123 175.206 176.300 0.048 0.000 1.175 37 M CA -0.874 54.464 55.300 0.063 0.000 0.890 37 M CB 2.066 34.750 32.600 0.141 0.000 1.710 37 M HN 0.184 nan 8.290 nan 0.000 0.453 38 D N 1.745 122.178 120.400 0.054 0.000 2.393 38 D HA 0.191 4.831 4.640 0.001 0.000 0.246 38 D C 0.410 176.744 176.300 0.057 0.000 1.275 38 D CA -0.398 53.629 54.000 0.044 0.000 0.979 38 D CB 0.605 41.423 40.800 0.030 0.000 1.101 38 D HN 0.733 nan 8.370 nan 0.000 0.505 39 R N -1.202 119.324 120.500 0.042 0.000 2.341 39 R HA -0.044 4.296 4.340 0.001 0.000 0.213 39 R C 0.893 177.225 176.300 0.053 0.000 1.082 39 R CA 0.717 56.845 56.100 0.048 0.000 1.017 39 R CB -0.029 30.278 30.300 0.012 0.000 0.860 39 R HN 0.401 nan 8.270 nan 0.000 0.473 40 Q N -0.773 119.036 119.800 0.014 0.000 2.188 40 Q HA 0.153 4.493 4.340 0.001 0.000 0.212 40 Q C 0.619 176.647 176.000 0.045 0.000 0.846 40 Q CA 0.368 56.122 55.803 -0.081 0.000 0.989 40 Q CB 1.608 30.268 28.738 -0.130 0.000 1.114 40 Q HN 0.466 nan 8.270 nan 0.000 0.488 41 G N 1.414 110.308 108.800 0.157 0.000 2.143 41 G HA2 -0.221 3.740 3.960 0.001 0.000 0.248 41 G HA3 -0.221 3.740 3.960 0.001 0.000 0.248 41 G C 0.040 175.084 174.900 0.240 0.000 0.991 41 G CA 0.029 45.275 45.100 0.242 0.000 0.689 41 G HN 0.202 nan 8.290 nan 0.000 0.522 42 Q N 0.144 120.029 119.800 0.142 0.000 2.257 42 Q HA 0.469 4.810 4.340 0.001 0.000 0.255 42 Q C 0.807 176.875 176.000 0.114 0.000 0.920 42 Q CA -0.775 55.098 55.803 0.117 0.000 0.927 42 Q CB 1.425 30.194 28.738 0.052 0.000 1.229 42 Q HN 0.318 nan 8.270 nan 0.000 0.433 43 I N 3.653 124.297 120.570 0.122 0.000 2.598 43 I HA -0.062 4.109 4.170 0.001 0.000 0.284 43 I C 1.580 177.722 176.117 0.040 0.000 1.140 43 I CA 0.383 61.725 61.300 0.070 0.000 1.420 43 I CB 0.076 38.106 38.000 0.049 0.000 1.387 43 I HN 0.663 nan 8.210 nan 0.000 0.553 44 I N 4.645 125.229 120.570 0.024 0.000 2.703 44 I HA -0.043 4.128 4.170 0.001 0.000 0.259 44 I C 0.908 177.038 176.117 0.021 0.000 1.151 44 I CA 0.766 62.078 61.300 0.020 0.000 1.470 44 I CB -0.001 38.008 38.000 0.014 0.000 1.112 44 I HN 0.573 nan 8.210 nan 0.000 0.437 45 N N 0.382 119.093 118.700 0.017 0.000 2.609 45 N HA 0.207 4.947 4.740 0.001 0.000 0.268 45 N C -2.147 173.370 175.510 0.012 0.000 1.106 45 N CA -1.727 51.338 53.050 0.024 0.000 0.823 45 N CB 1.667 40.179 38.487 0.042 0.000 1.263 45 N HN -0.241 nan 8.380 nan 0.000 0.533 46 P HA -0.201 nan 4.420 nan 0.000 0.218 46 P C 1.221 178.520 177.300 -0.000 0.000 1.152 46 P CA 1.557 64.669 63.100 0.021 0.000 0.857 46 P CB 0.275 32.004 31.700 0.048 0.000 0.787 47 S N -1.852 113.856 115.700 0.014 0.000 2.555 47 S HA -0.051 4.419 4.470 0.001 0.000 0.230 47 S C 1.443 176.039 174.600 -0.006 0.000 0.978 47 S CA 0.702 58.909 58.200 0.012 0.000 0.934 47 S CB -0.620 62.597 63.200 0.028 0.000 0.766 47 S HN 0.100 nan 8.310 nan 0.000 0.533 48 E N 1.107 121.300 120.200 -0.011 0.000 2.498 48 E HA 0.173 4.523 4.350 0.001 0.000 0.203 48 E C -0.331 176.218 176.600 -0.086 0.000 1.013 48 E CA -0.074 56.338 56.400 0.021 0.000 0.927 48 E CB -0.100 29.669 29.700 0.116 0.000 1.012 48 E HN 0.545 nan 8.360 nan 0.000 0.482 49 D N 2.091 122.359 120.400 -0.220 0.000 2.401 49 D HA 0.006 4.646 4.640 0.001 0.000 0.254 49 D C -1.650 174.308 176.300 -0.569 0.000 1.192 49 D CA -1.658 52.082 54.000 -0.433 0.000 0.885 49 D CB 1.645 42.129 40.800 -0.525 0.000 1.147 49 D HN -0.128 nan 8.370 nan 0.000 0.478 50 P HA -0.049 nan 4.420 nan 0.000 0.221 50 P C -0.504 176.675 177.300 -0.202 0.000 1.150 50 P CA 0.593 63.544 63.100 -0.248 0.000 0.800 50 P CB -0.031 31.536 31.700 -0.221 0.000 0.787 51 H N -2.280 116.684 119.070 -0.178 0.000 2.750 51 H HA -0.118 4.438 4.556 0.001 0.000 0.327 51 H C -0.409 174.900 175.328 -0.032 0.000 1.199 51 H CA -0.770 55.238 56.048 -0.068 0.000 1.149 51 H CB -2.235 27.521 29.762 -0.010 0.000 1.543 51 H HN 0.178 nan 8.280 nan 0.000 0.427 52 L N 1.852 123.076 121.223 0.002 0.000 2.397 52 L HA 0.273 4.613 4.340 0.001 0.000 0.271 52 L C -1.347 175.606 176.870 0.138 0.000 1.148 52 L CA -1.916 52.931 54.840 0.012 0.000 0.825 52 L CB 0.339 42.340 42.059 -0.096 0.000 1.117 52 L HN 0.099 nan 8.230 nan 0.000 0.456 53 P HA 0.024 nan 4.420 nan 0.000 0.270 53 P C 0.255 177.498 177.300 -0.094 0.000 1.223 53 P CA -0.453 62.666 63.100 0.031 0.000 0.785 53 P CB 0.701 32.399 31.700 -0.004 0.000 0.923 54 K N 1.570 121.706 120.400 -0.440 0.000 2.059 54 K HA -0.272 4.049 4.320 0.001 0.000 0.212 54 K C 1.798 178.129 176.600 -0.448 0.000 1.050 54 K CA 2.058 57.737 56.287 -1.014 0.000 0.927 54 K CB -0.200 31.440 32.500 -1.433 0.000 0.714 54 K HN 0.511 nan 8.250 nan 0.000 0.447 55 E N 0.551 120.583 120.200 -0.279 0.000 2.085 55 E HA -0.257 4.094 4.350 0.001 0.000 0.194 55 E C 2.031 178.586 176.600 -0.074 0.000 0.994 55 E CA 1.503 57.810 56.400 -0.155 0.000 0.801 55 E CB 0.030 29.666 29.700 -0.107 0.000 0.743 55 E HN 0.270 nan 8.360 nan 0.000 0.453 56 K N -0.067 120.316 120.400 -0.029 0.000 2.062 56 K HA -0.086 4.235 4.320 0.001 0.000 0.205 56 K C 2.046 178.701 176.600 0.091 0.000 1.051 56 K CA 1.077 57.397 56.287 0.054 0.000 0.941 56 K CB 0.160 32.704 32.500 0.073 0.000 0.719 56 K HN 0.033 nan 8.250 nan 0.000 0.440 57 V N 1.665 121.641 119.914 0.103 0.000 2.427 57 V HA -0.220 3.901 4.120 0.001 0.000 0.248 57 V C 2.183 178.353 176.094 0.126 0.000 1.051 57 V CA 1.371 63.794 62.300 0.206 0.000 1.048 57 V CB -0.304 31.799 31.823 0.468 0.000 0.666 57 V HN 0.319 nan 8.190 nan 0.000 0.456 58 L N -0.132 121.106 121.223 0.026 0.000 2.093 58 L HA -0.176 4.165 4.340 0.001 0.000 0.208 58 L C 2.566 179.392 176.870 -0.073 0.000 1.085 58 L CA 1.714 56.516 54.840 -0.064 0.000 0.755 58 L CB -0.563 41.428 42.059 -0.113 0.000 0.904 58 L HN 0.313 nan 8.230 nan 0.000 0.435 59 K N 0.674 121.059 120.400 -0.024 0.000 2.097 59 K HA -0.171 4.149 4.320 0.001 0.000 0.206 59 K C 2.118 178.773 176.600 0.093 0.000 1.049 59 K CA 1.128 57.411 56.287 -0.007 0.000 0.933 59 K CB 0.005 32.512 32.500 0.012 0.000 0.717 59 K HN 0.239 nan 8.250 nan 0.000 0.442 60 L N -0.152 121.162 121.223 0.151 0.000 2.017 60 L HA -0.205 4.136 4.340 0.001 0.000 0.208 60 L C 2.489 179.404 176.870 0.076 0.000 1.073 60 L CA 1.426 56.358 54.840 0.153 0.000 0.745 60 L CB -0.654 41.461 42.059 0.092 0.000 0.894 60 L HN 0.249 nan 8.230 nan 0.000 0.432 61 Y N 1.123 121.363 120.300 -0.101 0.000 2.145 61 Y HA -0.267 4.283 4.550 0.001 0.000 0.286 61 Y C 2.574 178.389 175.900 -0.141 0.000 1.145 61 Y CA 1.654 59.645 58.100 -0.182 0.000 1.148 61 Y CB -0.115 38.118 38.460 -0.378 0.000 0.981 61 Y HN -0.011 nan 8.280 nan 0.000 0.507 62 K N -0.643 119.622 120.400 -0.226 0.000 2.211 62 K HA -0.109 4.212 4.320 0.001 0.000 0.203 62 K C 2.186 178.853 176.600 0.111 0.000 1.050 62 K CA 1.345 57.515 56.287 -0.194 0.000 0.945 62 K CB -0.119 32.049 32.500 -0.554 0.000 0.732 62 K HN 0.216 nan 8.250 nan 0.000 0.451 63 S N 0.976 116.714 115.700 0.064 0.000 2.371 63 S HA -0.047 4.424 4.470 0.001 0.000 0.224 63 S C 1.895 176.548 174.600 0.087 0.000 1.029 63 S CA 1.002 59.278 58.200 0.127 0.000 0.978 63 S CB -0.042 63.273 63.200 0.192 0.000 0.833 63 S HN 0.230 nan 8.310 nan 0.000 0.466 64 M N 1.427 121.035 119.600 0.014 0.000 2.067 64 M HA -0.123 4.358 4.480 0.001 0.000 0.260 64 M C 2.727 179.005 176.300 -0.038 0.000 1.069 64 M CA 1.913 57.200 55.300 -0.020 0.000 1.117 64 M CB -1.311 31.247 32.600 -0.071 0.000 1.334 64 M HN 0.516 nan 8.290 nan 0.000 0.407 65 T N -0.297 114.180 114.554 -0.128 0.000 2.788 65 T HA -0.146 4.204 4.350 0.001 0.000 0.268 65 T C 1.691 176.394 174.700 0.005 0.000 1.044 65 T CA 1.128 63.178 62.100 -0.084 0.000 1.139 65 T CB -0.650 68.152 68.868 -0.110 0.000 0.867 65 T HN 0.235 nan 8.240 nan 0.000 0.454 66 L N 0.692 121.976 121.223 0.103 0.000 2.046 66 L HA 0.166 4.507 4.340 0.001 0.000 0.208 66 L C 2.328 179.197 176.870 -0.003 0.000 1.077 66 L CA 1.427 56.297 54.840 0.050 0.000 0.747 66 L CB -1.105 41.066 42.059 0.187 0.000 0.896 66 L HN 0.316 nan 8.230 nan 0.000 0.432 67 L N 0.052 121.283 121.223 0.013 0.000 2.012 67 L HA -0.249 4.092 4.340 0.001 0.000 0.210 67 L C 2.360 179.237 176.870 0.011 0.000 1.073 67 L CA 2.021 56.846 54.840 -0.024 0.000 0.748 67 L CB -1.217 40.849 42.059 0.012 0.000 0.891 67 L HN 0.515 nan 8.230 nan 0.000 0.431 68 N N -1.185 117.545 118.700 0.051 0.000 2.104 68 N HA -0.195 4.545 4.740 0.001 0.000 0.190 68 N C 1.567 177.129 175.510 0.087 0.000 1.024 68 N CA 2.005 55.131 53.050 0.126 0.000 0.853 68 N CB -0.000 38.543 38.487 0.094 0.000 1.008 68 N HN 0.471 nan 8.380 nan 0.000 0.424 69 T N 1.076 115.625 114.554 -0.008 0.000 2.821 69 T HA -0.080 4.271 4.350 0.001 0.000 0.267 69 T C 1.904 176.575 174.700 -0.048 0.000 1.046 69 T CA 0.923 62.989 62.100 -0.055 0.000 1.139 69 T CB -0.034 68.752 68.868 -0.136 0.000 0.871 69 T HN 0.290 nan 8.240 nan 0.000 0.454 70 M N 0.802 120.375 119.600 -0.046 0.000 2.200 70 M HA -0.097 4.383 4.480 0.001 0.000 0.265 70 M C 1.604 177.881 176.300 -0.038 0.000 1.066 70 M CA 1.549 56.812 55.300 -0.061 0.000 1.127 70 M CB -0.073 32.466 32.600 -0.102 0.000 1.379 70 M HN -0.011 nan 8.290 nan 0.000 0.420 71 D N 0.416 120.845 120.400 0.047 0.000 2.104 71 D HA -0.155 4.485 4.640 0.001 0.000 0.194 71 D C 2.043 178.426 176.300 0.138 0.000 0.994 71 D CA 1.325 55.407 54.000 0.137 0.000 0.830 71 D CB -0.256 40.589 40.800 0.074 0.000 0.959 71 D HN 0.423 nan 8.370 nan 0.000 0.452 72 R N 0.124 120.723 120.500 0.165 0.000 2.073 72 R HA -0.049 4.292 4.340 0.001 0.000 0.234 72 R C 2.599 178.913 176.300 0.024 0.000 1.134 72 R CA 0.742 56.930 56.100 0.147 0.000 0.952 72 R CB -0.346 29.995 30.300 0.067 0.000 0.850 72 R HN 0.255 nan 8.270 nan 0.000 0.433 73 I N 0.978 121.493 120.570 -0.091 0.000 2.142 73 I HA -0.289 3.881 4.170 0.001 0.000 0.240 73 I C 2.302 178.258 176.117 -0.269 0.000 1.078 73 I CA 1.363 62.525 61.300 -0.231 0.000 1.343 73 I CB -0.230 37.587 38.000 -0.305 0.000 1.046 73 I HN 0.138 nan 8.210 nan 0.000 0.405 74 L N -0.771 120.265 121.223 -0.311 0.000 2.141 74 L HA -0.244 4.097 4.340 0.001 0.000 0.209 74 L C 2.630 179.168 176.870 -0.554 0.000 1.094 74 L CA 1.225 55.755 54.840 -0.516 0.000 0.763 74 L CB -0.688 40.761 42.059 -1.017 0.000 0.908 74 L HN 0.276 nan 8.230 nan 0.000 0.437 75 Y N 1.304 121.345 120.300 -0.431 0.000 2.181 75 Y HA -0.313 4.238 4.550 0.001 0.000 0.288 75 Y C 2.620 178.476 175.900 -0.073 0.000 1.146 75 Y CA 2.053 60.080 58.100 -0.123 0.000 1.164 75 Y CB -0.002 38.501 38.460 0.072 0.000 0.982 75 Y HN 0.163 nan 8.280 nan 0.000 0.515 76 E N -0.234 119.939 120.200 -0.045 0.000 2.077 76 E HA -0.191 4.160 4.350 0.001 0.000 0.193 76 E C 2.475 179.003 176.600 -0.121 0.000 0.989 76 E CA 1.571 57.925 56.400 -0.077 0.000 0.800 76 E CB -0.705 28.972 29.700 -0.038 0.000 0.746 76 E HN 0.355 nan 8.360 nan 0.000 0.452 77 S N -0.557 115.082 115.700 -0.101 0.000 2.365 77 S HA -0.242 4.229 4.470 0.001 0.000 0.225 77 S C 1.954 176.521 174.600 -0.055 0.000 1.039 77 S CA 1.654 59.869 58.200 0.025 0.000 1.033 77 S CB -0.397 62.927 63.200 0.207 0.000 0.887 77 S HN 0.355 nan 8.310 nan 0.000 0.447 78 Q N 0.919 120.619 119.800 -0.167 0.000 2.050 78 Q HA -0.078 4.262 4.340 0.001 0.000 0.202 78 Q C 2.263 178.149 176.000 -0.191 0.000 0.980 78 Q CA 1.328 57.023 55.803 -0.180 0.000 0.840 78 Q CB -0.400 28.197 28.738 -0.235 0.000 0.898 78 Q HN 0.446 nan 8.270 nan 0.000 0.424 79 R N 0.392 120.725 120.500 -0.279 0.000 2.139 79 R HA -0.131 4.209 4.340 0.001 0.000 0.243 79 R C 1.956 178.200 176.300 -0.094 0.000 1.145 79 R CA 1.236 57.213 56.100 -0.205 0.000 0.976 79 R CB -0.340 29.841 30.300 -0.199 0.000 0.866 79 R HN 0.510 nan 8.270 nan 0.000 0.449 80 Q N -0.630 119.133 119.800 -0.062 0.000 2.403 80 Q HA 0.124 4.464 4.340 0.001 0.000 0.203 80 Q C 0.586 176.582 176.000 -0.006 0.000 0.932 80 Q CA 0.404 56.198 55.803 -0.015 0.000 0.945 80 Q CB 0.572 29.321 28.738 0.019 0.000 1.045 80 Q HN 0.519 nan 8.270 nan 0.000 0.511 81 G N 1.602 110.386 108.800 -0.026 0.000 2.160 81 G HA2 -0.341 3.619 3.960 0.001 0.000 0.251 81 G HA3 -0.341 3.619 3.960 0.001 0.000 0.251 81 G C 0.764 175.660 174.900 -0.007 0.000 1.008 81 G CA 0.536 45.625 45.100 -0.018 0.000 0.724 81 G HN 0.351 nan 8.290 nan 0.000 0.514 82 R N -0.421 120.083 120.500 0.006 0.000 2.119 82 R HA 0.261 4.602 4.340 0.001 0.000 0.222 82 R C 1.654 177.885 176.300 -0.115 0.000 1.088 82 R CA 1.459 57.581 56.100 0.036 0.000 0.984 82 R CB 0.027 30.427 30.300 0.166 0.000 0.884 82 R HN 0.772 nan 8.270 nan 0.000 0.447 83 I N -3.015 117.451 120.570 -0.174 0.000 2.892 83 I HA 0.294 4.464 4.170 0.001 0.000 0.306 83 I C 0.854 176.914 176.117 -0.095 0.000 1.078 83 I CA -0.777 60.360 61.300 -0.272 0.000 1.032 83 I CB 2.291 40.068 38.000 -0.373 0.000 1.229 83 I HN -0.173 nan 8.210 nan 0.000 0.435 84 S N 2.663 118.341 115.700 -0.036 0.000 2.528 84 S HA 0.258 4.728 4.470 0.001 0.000 0.219 84 S C -0.033 174.673 174.600 0.176 0.000 0.985 84 S CA 0.093 58.318 58.200 0.042 0.000 0.914 84 S CB -0.259 62.956 63.200 0.025 0.000 0.776 84 S HN 0.710 nan 8.310 nan 0.000 0.526 85 F N -0.385 119.550 119.950 -0.025 0.000 2.719 85 F HA 0.649 5.176 4.527 0.001 0.000 0.309 85 F C -1.991 173.877 175.800 0.114 0.000 1.138 85 F CA -1.311 56.696 58.000 0.010 0.000 0.943 85 F CB 1.058 40.050 39.000 -0.013 0.000 1.304 85 F HN 0.032 nan 8.300 nan 0.000 0.445 86 Y N 3.986 123.713 120.300 -0.957 0.000 2.604 86 Y HA 0.709 5.259 4.550 0.001 0.000 0.331 86 Y C -1.835 173.588 175.900 -0.796 0.000 1.158 86 Y CA -1.354 56.353 58.100 -0.656 0.000 1.056 86 Y CB 1.937 40.234 38.460 -0.272 0.000 1.330 86 Y HN 0.633 nan 8.280 nan 0.000 0.457 87 M N 4.820 123.613 119.600 -1.345 0.000 2.213 87 M HA 0.358 4.839 4.480 0.001 0.000 0.286 87 M C -0.489 175.293 176.300 -0.863 0.000 1.008 87 M CA -0.846 53.915 55.300 -0.898 0.000 0.937 87 M CB 2.203 34.348 32.600 -0.759 0.000 1.600 87 M HN 0.756 nan 8.290 nan 0.000 0.450 88 T N -1.640 112.604 114.554 -0.517 0.000 2.788 88 T HA 0.390 4.741 4.350 0.001 0.000 0.280 88 T C 0.456 174.901 174.700 -0.426 0.000 0.984 88 T CA -0.651 61.139 62.100 -0.517 0.000 0.972 88 T CB 0.898 69.201 68.868 -0.942 0.000 1.039 88 T HN 0.681 nan 8.240 nan 0.000 0.530 89 N N -0.400 118.058 118.700 -0.404 0.000 2.235 89 N HA 0.086 4.827 4.740 0.001 0.000 0.231 89 N C -0.855 174.595 175.510 -0.099 0.000 1.177 89 N CA -0.153 52.806 53.050 -0.152 0.000 0.874 89 N CB 0.174 38.667 38.487 0.011 0.000 1.097 89 N HN 0.551 nan 8.380 nan 0.000 0.518 90 Y N 1.370 121.658 120.300 -0.020 0.000 2.802 90 Y HA 0.099 4.649 4.550 0.001 0.000 0.333 90 Y C 1.864 177.727 175.900 -0.062 0.000 1.244 90 Y CA 0.648 58.745 58.100 -0.006 0.000 1.558 90 Y CB -0.445 38.015 38.460 0.000 0.000 1.233 90 Y HN 0.331 nan 8.280 nan 0.000 0.547 91 G N 2.265 111.074 108.800 0.015 0.000 2.217 91 G HA2 -0.285 3.675 3.960 0.001 0.000 0.246 91 G HA3 -0.285 3.675 3.960 0.001 0.000 0.246 91 G C 0.647 175.436 174.900 -0.185 0.000 0.990 91 G CA 0.295 45.279 45.100 -0.192 0.000 0.627 91 G HN 0.632 nan 8.290 nan 0.000 0.522 92 E N -0.142 119.948 120.200 -0.183 0.000 2.603 92 E HA 0.249 4.600 4.350 0.001 0.000 0.211 92 E C 1.372 177.630 176.600 -0.569 0.000 0.995 92 E CA 0.100 56.331 56.400 -0.282 0.000 0.990 92 E CB 0.327 29.909 29.700 -0.197 0.000 1.036 92 E HN 0.505 nan 8.360 nan 0.000 0.475 93 E N 0.908 120.889 120.200 -0.366 0.000 2.153 93 E HA -0.134 4.216 4.350 0.001 0.000 0.194 93 E C 2.093 178.562 176.600 -0.219 0.000 0.988 93 E CA 1.337 57.554 56.400 -0.304 0.000 0.811 93 E CB -0.217 29.448 29.700 -0.059 0.000 0.746 93 E HN 0.328 nan 8.360 nan 0.000 0.466 94 G N 0.470 109.177 108.800 -0.156 0.000 2.408 94 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 94 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 94 G C 1.763 176.641 174.900 -0.036 0.000 1.150 94 G CA 1.352 46.404 45.100 -0.079 0.000 0.776 94 G HN 0.433 nan 8.290 nan 0.000 0.542 95 T N -1.510 113.020 114.554 -0.040 0.000 2.867 95 T HA -0.116 4.234 4.350 0.001 0.000 0.268 95 T C 2.069 176.802 174.700 0.055 0.000 1.057 95 T CA 1.544 63.711 62.100 0.111 0.000 1.136 95 T CB -0.399 68.614 68.868 0.242 0.000 0.874 95 T HN 0.313 nan 8.240 nan 0.000 0.466 96 H N 1.692 120.702 119.070 -0.100 0.000 2.284 96 H HA 0.098 4.655 4.556 0.001 0.000 0.304 96 H C 2.809 178.060 175.328 -0.128 0.000 1.069 96 H CA 1.614 57.557 56.048 -0.174 0.000 1.327 96 H CB -1.099 28.587 29.762 -0.127 0.000 1.387 96 H HN 0.444 nan 8.280 nan 0.000 0.498 97 V N -1.107 118.843 119.914 0.060 0.000 2.379 97 V HA 0.015 4.136 4.120 0.001 0.000 0.245 97 V C 2.449 178.460 176.094 -0.139 0.000 1.044 97 V CA 1.960 64.230 62.300 -0.050 0.000 1.036 97 V CB -1.378 30.468 31.823 0.038 0.000 0.664 97 V HN 0.412 nan 8.190 nan 0.000 0.453 98 G N 1.085 109.870 108.800 -0.025 0.000 2.440 98 G HA2 -0.282 3.679 3.960 0.001 0.000 0.218 98 G HA3 -0.282 3.679 3.960 0.001 0.000 0.218 98 G C 1.853 176.807 174.900 0.090 0.000 1.154 98 G CA 1.800 46.944 45.100 0.072 0.000 0.767 98 G HN 0.811 nan 8.290 nan 0.000 0.552 99 S N 1.102 116.812 115.700 0.017 0.000 2.371 99 S HA 0.252 4.722 4.470 0.001 0.000 0.224 99 S C 2.637 177.204 174.600 -0.055 0.000 1.029 99 S CA 1.319 59.507 58.200 -0.020 0.000 0.978 99 S CB -0.482 62.597 63.200 -0.201 0.000 0.833 99 S HN 0.568 nan 8.310 nan 0.000 0.466 100 A N 2.355 125.116 122.820 -0.098 0.000 1.902 100 A HA 0.247 4.568 4.320 0.001 0.000 0.217 100 A C 2.522 179.939 177.584 -0.278 0.000 1.181 100 A CA 1.818 53.781 52.037 -0.123 0.000 0.623 100 A CB -1.511 17.425 19.000 -0.105 0.000 0.818 100 A HN 0.896 nan 8.150 nan 0.000 0.443 101 A N -0.432 122.064 122.820 -0.541 0.000 2.019 101 A HA 0.185 4.505 4.320 0.001 0.000 0.219 101 A C 2.265 179.917 177.584 0.113 0.000 1.164 101 A CA 1.846 53.660 52.037 -0.371 0.000 0.644 101 A CB -0.689 18.182 19.000 -0.216 0.000 0.805 101 A HN 1.091 nan 8.150 nan 0.000 0.449 102 A N -1.076 121.745 122.820 0.001 0.000 2.208 102 A HA 0.459 4.779 4.320 0.001 0.000 0.209 102 A C 0.892 178.417 177.584 -0.098 0.000 1.161 102 A CA -0.020 51.893 52.037 -0.207 0.000 0.782 102 A CB -0.245 18.469 19.000 -0.476 0.000 0.816 102 A HN 0.430 nan 8.150 nan 0.000 0.477 103 L N -0.074 121.136 121.223 -0.021 0.000 2.416 103 L HA 0.342 4.683 4.340 0.001 0.000 0.262 103 L C -0.508 176.388 176.870 0.045 0.000 1.093 103 L CA -1.044 53.798 54.840 0.003 0.000 0.801 103 L CB 0.574 42.649 42.059 0.028 0.000 1.191 103 L HN 0.047 nan 8.230 nan 0.000 0.459 104 D N 0.147 120.560 120.400 0.022 0.000 2.313 104 D HA 0.084 4.725 4.640 0.001 0.000 0.247 104 D C 0.874 177.200 176.300 0.043 0.000 1.094 104 D CA -0.154 53.864 54.000 0.029 0.000 0.925 104 D CB 0.814 41.611 40.800 -0.006 0.000 1.188 104 D HN 0.369 nan 8.370 nan 0.000 0.430 105 N N -0.124 118.613 118.700 0.062 0.000 2.272 105 N HA -0.123 4.618 4.740 0.001 0.000 0.185 105 N C 1.177 176.702 175.510 0.025 0.000 1.014 105 N CA 1.151 54.253 53.050 0.087 0.000 0.870 105 N CB 0.128 38.673 38.487 0.097 0.000 0.975 105 N HN 0.502 nan 8.380 nan 0.000 0.433 106 T N -2.437 112.049 114.554 -0.113 0.000 3.086 106 T HA 0.108 4.459 4.350 0.001 0.000 0.250 106 T C 0.185 174.656 174.700 -0.382 0.000 1.074 106 T CA -0.420 61.410 62.100 -0.451 0.000 0.988 106 T CB 0.180 68.827 68.868 -0.369 0.000 0.988 106 T HN -0.153 nan 8.240 nan 0.000 0.530 107 D N 2.168 122.485 120.400 -0.138 0.000 2.425 107 D HA 0.206 4.847 4.640 0.001 0.000 0.247 107 D C -0.118 176.174 176.300 -0.014 0.000 1.147 107 D CA -0.325 53.637 54.000 -0.064 0.000 0.879 107 D CB 1.047 41.837 40.800 -0.017 0.000 1.179 107 D HN 0.212 nan 8.370 nan 0.000 0.456 108 L N 3.587 124.820 121.223 0.016 0.000 2.367 108 L HA 0.165 4.505 4.340 0.001 0.000 0.275 108 L C -0.748 176.173 176.870 0.085 0.000 1.129 108 L CA -0.112 54.771 54.840 0.072 0.000 0.839 108 L CB 1.106 43.226 42.059 0.102 0.000 1.133 108 L HN 0.079 nan 8.230 nan 0.000 0.453 109 V N 6.096 126.013 119.914 0.005 0.000 2.459 109 V HA 0.443 4.563 4.120 0.001 0.000 0.295 109 V C -0.495 175.423 176.094 -0.292 0.000 1.029 109 V CA -0.403 61.883 62.300 -0.023 0.000 0.874 109 V CB 1.330 33.176 31.823 0.038 0.000 0.985 109 V HN 0.512 nan 8.190 nan 0.000 0.438 110 F N 2.434 122.303 119.950 -0.135 0.000 2.482 110 F HA 0.836 5.364 4.527 0.001 0.000 0.331 110 F C 0.723 176.478 175.800 -0.076 0.000 1.115 110 F CA -0.252 57.658 58.000 -0.151 0.000 0.955 110 F CB 2.251 41.223 39.000 -0.045 0.000 1.136 110 F HN 0.624 nan 8.300 nan 0.000 0.452 111 G N 1.545 110.325 108.800 -0.034 0.000 2.949 111 G HA2 0.394 4.354 3.960 0.001 0.000 0.285 111 G HA3 0.394 4.354 3.960 0.001 0.000 0.285 111 G C -0.507 174.398 174.900 0.007 0.000 1.395 111 G CA -0.384 44.730 45.100 0.023 0.000 0.901 111 G HN 0.560 nan 8.290 nan 0.000 0.519 112 Q N -1.766 117.999 119.800 -0.057 0.000 2.388 112 Q HA 0.243 4.584 4.340 0.001 0.000 0.204 112 Q C 1.019 176.800 176.000 -0.366 0.000 0.946 112 Q CA 1.396 57.055 55.803 -0.241 0.000 0.880 112 Q CB 0.201 28.715 28.738 -0.374 0.000 0.997 112 Q HN 0.914 nan 8.270 nan 0.000 0.552 113 Y N -4.835 115.454 120.300 -0.019 0.000 3.281 113 Y HA 0.248 4.798 4.550 0.001 0.000 0.363 113 Y C 0.216 176.073 175.900 -0.072 0.000 0.966 113 Y CA -0.481 57.568 58.100 -0.086 0.000 0.956 113 Y CB -0.384 37.991 38.460 -0.142 0.000 1.319 113 Y HN -0.112 nan 8.280 nan 0.000 0.471 114 R N 1.513 122.111 120.500 0.162 0.000 2.997 114 R HA 0.320 4.661 4.340 0.001 0.000 0.358 114 R C -0.595 175.665 176.300 -0.068 0.000 1.191 114 R CA 0.058 56.260 56.100 0.171 0.000 1.113 114 R CB 0.374 30.827 30.300 0.254 0.000 1.433 114 R HN 0.317 nan 8.270 nan 0.000 0.584 115 E N -0.866 119.184 120.200 -0.249 0.000 2.714 115 E HA 0.192 4.543 4.350 0.001 0.000 0.219 115 E C 0.974 177.320 176.600 -0.423 0.000 0.979 115 E CA 0.054 56.014 56.400 -0.734 0.000 1.092 115 E CB 1.127 30.523 29.700 -0.506 0.000 1.049 115 E HN 0.351 nan 8.360 nan 0.000 0.487 116 A N 0.697 123.449 122.820 -0.113 0.000 2.042 116 A HA -0.180 4.141 4.320 0.001 0.000 0.222 116 A C 2.231 179.803 177.584 -0.019 0.000 1.167 116 A CA 1.910 53.966 52.037 0.030 0.000 0.649 116 A CB -1.007 18.055 19.000 0.104 0.000 0.809 116 A HN 0.367 nan 8.150 nan 0.000 0.457 117 G N -0.938 107.857 108.800 -0.008 0.000 2.470 117 G HA2 -0.041 3.919 3.960 0.001 0.000 0.220 117 G HA3 -0.041 3.919 3.960 0.001 0.000 0.220 117 G C 1.393 176.347 174.900 0.089 0.000 1.121 117 G CA 1.097 46.287 45.100 0.150 0.000 0.766 117 G HN 0.356 nan 8.290 nan 0.000 0.553 118 V N 0.590 120.468 119.914 -0.060 0.000 2.379 118 V HA -0.068 4.053 4.120 0.001 0.000 0.245 118 V C 2.847 178.968 176.094 0.046 0.000 1.044 118 V CA 1.194 63.511 62.300 0.029 0.000 1.036 118 V CB -0.361 31.491 31.823 0.049 0.000 0.664 118 V HN 0.338 nan 8.190 nan 0.000 0.453 119 L N -1.171 119.946 121.223 -0.176 0.000 2.017 119 L HA -0.223 4.118 4.340 0.001 0.000 0.208 119 L C 2.528 179.432 176.870 0.056 0.000 1.073 119 L CA 1.802 56.467 54.840 -0.291 0.000 0.745 119 L CB -0.473 41.166 42.059 -0.701 0.000 0.894 119 L HN 0.351 nan 8.230 nan 0.000 0.432 120 M N -0.862 118.882 119.600 0.241 0.000 2.080 120 M HA -0.307 4.173 4.480 0.001 0.000 0.260 120 M C 2.192 178.606 176.300 0.190 0.000 1.068 120 M CA 1.932 57.404 55.300 0.287 0.000 1.109 120 M CB -0.668 32.061 32.600 0.215 0.000 1.342 120 M HN 0.208 nan 8.290 nan 0.000 0.405 121 Y N 0.193 120.546 120.300 0.089 0.000 2.274 121 Y HA -0.086 4.464 4.550 0.001 0.000 0.290 121 Y C 1.562 177.505 175.900 0.072 0.000 1.145 121 Y CA 1.635 59.782 58.100 0.077 0.000 1.203 121 Y CB -0.088 38.418 38.460 0.077 0.000 0.984 121 Y HN 0.177 nan 8.280 nan 0.000 0.533 122 R N 0.991 121.561 120.500 0.116 0.000 2.346 122 R HA -0.029 4.312 4.340 0.001 0.000 0.225 122 R C -0.466 175.838 176.300 0.007 0.000 0.987 122 R CA 0.760 56.891 56.100 0.051 0.000 1.106 122 R CB -0.324 30.039 30.300 0.105 0.000 1.090 122 R HN 0.350 nan 8.270 nan 0.000 0.502 123 D N -0.590 119.805 120.400 -0.008 0.000 2.870 123 D HA -0.261 4.380 4.640 0.001 0.000 0.228 123 D C -0.661 175.659 176.300 0.034 0.000 1.147 123 D CA 0.986 54.989 54.000 0.006 0.000 0.757 123 D CB -1.520 39.261 40.800 -0.032 0.000 1.091 123 D HN 0.303 nan 8.370 nan 0.000 0.429 124 Y N 0.922 121.134 120.300 -0.146 0.000 2.544 124 Y HA 0.283 4.834 4.550 0.001 0.000 0.330 124 Y C -1.817 173.936 175.900 -0.245 0.000 1.136 124 Y CA -1.719 56.194 58.100 -0.312 0.000 1.417 124 Y CB 0.510 38.583 38.460 -0.645 0.000 1.229 124 Y HN -0.114 nan 8.280 nan 0.000 0.532 125 P HA -0.003 nan 4.420 nan 0.000 0.265 125 P C 0.708 177.831 177.300 -0.296 0.000 1.193 125 P CA 0.273 63.162 63.100 -0.352 0.000 0.765 125 P CB 0.698 32.177 31.700 -0.369 0.000 0.823 126 L N 1.859 123.073 121.223 -0.016 0.000 2.127 126 L HA -0.203 4.138 4.340 0.001 0.000 0.211 126 L C 2.277 179.180 176.870 0.055 0.000 1.089 126 L CA 1.610 56.537 54.840 0.145 0.000 0.757 126 L CB -0.565 41.557 42.059 0.105 0.000 0.899 126 L HN 0.548 nan 8.230 nan 0.000 0.434 127 E N 0.703 120.868 120.200 -0.059 0.000 2.153 127 E HA -0.217 4.134 4.350 0.001 0.000 0.194 127 E C 2.245 178.780 176.600 -0.109 0.000 0.988 127 E CA 0.979 57.336 56.400 -0.071 0.000 0.811 127 E CB 0.063 29.705 29.700 -0.096 0.000 0.746 127 E HN 0.530 nan 8.360 nan 0.000 0.466 128 L N -0.388 120.651 121.223 -0.306 0.000 2.209 128 L HA -0.033 4.308 4.340 0.001 0.000 0.207 128 L C 2.194 178.995 176.870 -0.115 0.000 1.094 128 L CA 0.267 54.886 54.840 -0.368 0.000 0.790 128 L CB -0.336 41.162 42.059 -0.935 0.000 0.932 128 L HN 0.134 nan 8.230 nan 0.000 0.447 129 F N 0.273 120.147 119.950 -0.127 0.000 2.095 129 F HA -0.248 4.279 4.527 0.001 0.000 0.298 129 F C 2.582 178.518 175.800 0.228 0.000 1.104 129 F CA 1.710 59.698 58.000 -0.019 0.000 1.232 129 F CB -0.447 38.492 39.000 -0.103 0.000 0.987 129 F HN -0.021 nan 8.300 nan 0.000 0.475 130 M N -1.035 118.786 119.600 0.367 0.000 2.254 130 M HA -0.088 4.393 4.480 0.001 0.000 0.265 130 M C 2.368 178.873 176.300 0.342 0.000 1.066 130 M CA 1.211 56.732 55.300 0.368 0.000 1.123 130 M CB -0.412 32.351 32.600 0.272 0.000 1.388 130 M HN 0.157 nan 8.290 nan 0.000 0.425 131 A N -0.182 122.762 122.820 0.206 0.000 1.902 131 A HA -0.214 4.107 4.320 0.001 0.000 0.217 131 A C 2.126 179.846 177.584 0.227 0.000 1.181 131 A CA 1.526 53.659 52.037 0.160 0.000 0.623 131 A CB -0.663 18.380 19.000 0.072 0.000 0.818 131 A HN 0.444 nan 8.150 nan 0.000 0.443 132 Q N -0.255 119.723 119.800 0.296 0.000 2.079 132 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 132 Q C 2.220 178.391 176.000 0.285 0.000 0.974 132 Q CA 1.967 57.962 55.803 0.320 0.000 0.840 132 Q CB -0.619 28.417 28.738 0.497 0.000 0.898 132 Q HN 0.671 nan 8.270 nan 0.000 0.430 133 C N -0.151 119.360 119.300 0.352 0.000 2.435 133 C HA -0.101 4.359 4.460 0.001 0.000 0.279 133 C C 2.255 177.236 174.990 -0.014 0.000 1.321 133 C CA 0.317 59.457 59.018 0.204 0.000 1.752 133 C CB -1.237 26.655 27.740 0.253 0.000 1.959 133 C HN 0.483 nan 8.230 nan 0.000 0.500 134 Y N 0.303 120.662 120.300 0.097 0.000 2.500 134 Y HA 0.245 4.796 4.550 0.001 0.000 0.270 134 Y C 2.016 177.922 175.900 0.010 0.000 1.134 134 Y CA 0.832 58.945 58.100 0.022 0.000 1.293 134 Y CB -0.429 38.009 38.460 -0.036 0.000 1.063 134 Y HN 0.343 nan 8.280 nan 0.000 0.534 135 G N 1.926 110.815 108.800 0.148 0.000 2.323 135 G HA2 -0.362 3.599 3.960 0.001 0.000 0.292 135 G HA3 -0.362 3.599 3.960 0.001 0.000 0.292 135 G C -0.167 174.773 174.900 0.066 0.000 1.040 135 G CA 0.432 45.589 45.100 0.095 0.000 0.942 135 G HN 0.535 nan 8.290 nan 0.000 0.506 136 N N -0.633 118.116 118.700 0.082 0.000 2.448 136 N HA 0.518 5.258 4.740 0.001 0.000 0.274 136 N C 1.892 177.413 175.510 0.017 0.000 1.239 136 N CA -0.651 52.411 53.050 0.020 0.000 0.982 136 N CB 0.271 38.757 38.487 -0.001 0.000 1.199 136 N HN 0.632 nan 8.380 nan 0.000 0.576 137 I N -3.617 116.950 120.570 -0.005 0.000 2.502 137 I HA -0.165 4.005 4.170 0.001 0.000 0.258 137 I C 0.769 176.894 176.117 0.013 0.000 1.172 137 I CA 1.312 62.618 61.300 0.009 0.000 1.430 137 I CB -0.442 37.558 38.000 0.000 0.000 1.086 137 I HN 0.317 nan 8.210 nan 0.000 0.440 138 S N -0.142 115.560 115.700 0.004 0.000 2.593 138 S HA 0.010 4.480 4.470 0.001 0.000 0.217 138 S C 0.476 175.088 174.600 0.020 0.000 0.966 138 S CA -0.025 58.176 58.200 0.000 0.000 0.914 138 S CB -0.629 62.557 63.200 -0.023 0.000 0.776 138 S HN 0.552 nan 8.310 nan 0.000 0.523 139 D N 1.438 121.866 120.400 0.048 0.000 2.339 139 D HA 0.147 4.787 4.640 0.001 0.000 0.256 139 D C 0.928 177.272 176.300 0.073 0.000 1.214 139 D CA -0.104 53.943 54.000 0.079 0.000 0.877 139 D CB 0.418 41.282 40.800 0.107 0.000 1.111 139 D HN 0.067 nan 8.370 nan 0.000 0.478 140 L N 3.170 124.439 121.223 0.077 0.000 2.456 140 L HA 0.060 4.401 4.340 0.001 0.000 0.224 140 L C 2.109 179.025 176.870 0.075 0.000 1.148 140 L CA 0.757 55.638 54.840 0.068 0.000 0.825 140 L CB -0.108 41.991 42.059 0.068 0.000 0.937 140 L HN 0.574 nan 8.230 nan 0.000 0.450 141 G N -0.736 108.121 108.800 0.094 0.000 2.985 141 G HA2 -0.058 3.902 3.960 0.001 0.000 0.209 141 G HA3 -0.058 3.902 3.960 0.001 0.000 0.209 141 G C 0.875 175.817 174.900 0.070 0.000 1.165 141 G CA -0.227 44.925 45.100 0.087 0.000 0.776 141 G HN 0.374 nan 8.290 nan 0.000 0.541 142 K N -1.228 119.213 120.400 0.070 0.000 3.129 142 K HA -0.201 4.120 4.320 0.001 0.000 0.273 142 K C 1.290 177.930 176.600 0.067 0.000 1.123 142 K CA 0.290 56.616 56.287 0.065 0.000 0.800 142 K CB -1.792 30.742 32.500 0.057 0.000 1.238 142 K HN 1.012 nan 8.250 nan 0.000 0.492 143 G N 0.259 109.101 108.800 0.071 0.000 2.233 143 G HA2 -0.390 3.570 3.960 0.001 0.000 0.270 143 G HA3 -0.390 3.570 3.960 0.001 0.000 0.270 143 G C 0.766 175.690 174.900 0.041 0.000 1.011 143 G CA 1.019 46.158 45.100 0.065 0.000 0.762 143 G HN 0.548 nan 8.290 nan 0.000 0.511 144 R N -0.770 119.746 120.500 0.025 0.000 2.161 144 R HA 0.134 4.474 4.340 0.001 0.000 0.213 144 R C 1.467 177.739 176.300 -0.046 0.000 1.055 144 R CA 0.781 56.876 56.100 -0.009 0.000 0.996 144 R CB 0.103 30.395 30.300 -0.012 0.000 0.901 144 R HN 0.547 nan 8.270 nan 0.000 0.456 145 Q N 0.201 119.971 119.800 -0.051 0.000 2.204 145 Q HA 0.276 4.616 4.340 0.001 0.000 0.254 145 Q C -0.382 175.497 176.000 -0.200 0.000 0.981 145 Q CA -0.715 54.995 55.803 -0.154 0.000 0.897 145 Q CB 1.870 30.530 28.738 -0.131 0.000 1.273 145 Q HN 0.043 nan 8.270 nan 0.000 0.464 146 M N 1.681 121.029 119.600 -0.420 0.000 2.240 146 M HA 0.105 4.586 4.480 0.001 0.000 0.317 146 M C -2.151 174.095 176.300 -0.090 0.000 1.087 146 M CA -1.299 53.806 55.300 -0.324 0.000 1.176 146 M CB 0.454 32.733 32.600 -0.535 0.000 1.439 146 M HN 0.251 nan 8.290 nan 0.000 0.452 147 P HA -0.076 nan 4.420 nan 0.000 0.267 147 P C -0.164 177.268 177.300 0.219 0.000 1.201 147 P CA 0.411 63.627 63.100 0.194 0.000 0.775 147 P CB 0.279 32.136 31.700 0.261 0.000 0.854 148 V N -1.040 118.804 119.914 -0.117 0.000 3.191 148 V HA -0.262 3.859 4.120 0.001 0.000 0.181 148 V C -0.381 175.326 176.094 -0.645 0.000 0.444 148 V CA 1.509 63.356 62.300 -0.755 0.000 1.114 148 V CB -3.178 28.405 31.823 -0.400 0.000 1.275 148 V HN 0.658 nan 8.190 nan 0.000 1.153 149 H N 0.588 119.423 119.070 -0.393 0.000 2.508 149 H HA 0.648 5.205 4.556 0.001 0.000 0.224 149 H C 0.126 175.438 175.328 -0.026 0.000 1.723 149 H CA -0.417 55.554 56.048 -0.129 0.000 1.251 149 H CB -0.251 29.493 29.762 -0.030 0.000 1.627 149 H HN 0.686 nan 8.280 nan 0.000 0.543 150 Y N 0.106 120.534 120.300 0.213 0.000 2.357 150 Y HA 0.479 5.029 4.550 0.001 0.000 0.340 150 Y C 1.359 177.344 175.900 0.143 0.000 1.260 150 Y CA -0.437 57.740 58.100 0.128 0.000 1.425 150 Y CB 0.944 39.399 38.460 -0.007 0.000 1.326 150 Y HN 0.501 nan 8.280 nan 0.000 0.580 151 G N -0.836 108.084 108.800 0.199 0.000 2.733 151 G HA2 0.447 4.408 3.960 0.001 0.000 0.297 151 G HA3 0.447 4.408 3.960 0.001 0.000 0.297 151 G C -2.270 172.628 174.900 -0.003 0.000 1.452 151 G CA -0.721 44.483 45.100 0.173 0.000 0.940 151 G HN 0.859 nan 8.290 nan 0.000 0.547 152 C N 3.319 122.614 119.300 -0.010 0.000 2.727 152 C HA 0.582 5.043 4.460 0.001 0.000 0.369 152 C C 1.325 176.288 174.990 -0.044 0.000 1.067 152 C CA -0.708 58.280 59.018 -0.050 0.000 1.273 152 C CB 0.807 28.431 27.740 -0.193 0.000 1.778 152 C HN 1.040 nan 8.230 nan 0.000 0.467 153 K N 2.626 122.996 120.400 -0.050 0.000 2.057 153 K HA -0.148 4.172 4.320 0.001 0.000 0.206 153 K C 1.805 178.260 176.600 -0.242 0.000 1.050 153 K CA 2.088 58.310 56.287 -0.109 0.000 0.935 153 K CB -0.026 32.437 32.500 -0.062 0.000 0.715 153 K HN 0.883 nan 8.250 nan 0.000 0.439 154 E N 0.398 120.496 120.200 -0.169 0.000 2.153 154 E HA -0.161 4.189 4.350 0.001 0.000 0.194 154 E C 1.006 177.442 176.600 -0.275 0.000 0.988 154 E CA 0.929 57.209 56.400 -0.199 0.000 0.811 154 E CB 0.237 29.896 29.700 -0.069 0.000 0.746 154 E HN 0.265 nan 8.360 nan 0.000 0.466 155 R N -0.363 120.035 120.500 -0.171 0.000 2.507 155 R HA 0.128 4.468 4.340 0.001 0.000 0.298 155 R C -0.465 175.887 176.300 0.086 0.000 0.999 155 R CA -0.072 56.015 56.100 -0.021 0.000 1.082 155 R CB 0.237 30.543 30.300 0.011 0.000 1.246 155 R HN 0.232 nan 8.270 nan 0.000 0.553 156 H N -0.341 118.762 119.070 0.055 0.000 2.677 156 H HA -0.228 4.329 4.556 0.001 0.000 0.321 156 H C -1.069 174.294 175.328 0.058 0.000 1.171 156 H CA 0.870 56.940 56.048 0.036 0.000 1.139 156 H CB -1.716 28.068 29.762 0.037 0.000 1.515 156 H HN 0.247 nan 8.280 nan 0.000 0.423 157 F N 0.782 120.676 119.950 -0.093 0.000 2.610 157 F HA 0.364 4.892 4.527 0.001 0.000 0.355 157 F C -0.192 175.493 175.800 -0.192 0.000 1.140 157 F CA -0.743 57.177 58.000 -0.134 0.000 1.037 157 F CB 0.820 39.727 39.000 -0.156 0.000 1.287 157 F HN -0.070 nan 8.300 nan 0.000 0.457 158 V N 4.350 123.999 119.914 -0.443 0.000 2.599 158 V HA -0.008 4.113 4.120 0.001 0.000 0.300 158 V C 0.732 176.679 176.094 -0.245 0.000 1.034 158 V CA 0.123 62.160 62.300 -0.439 0.000 1.115 158 V CB 0.510 31.770 31.823 -0.939 0.000 0.934 158 V HN 0.762 nan 8.190 nan 0.000 0.485 159 T N 6.940 121.453 114.554 -0.069 0.000 2.866 159 T HA 0.072 4.423 4.350 0.001 0.000 0.293 159 T C 0.322 175.038 174.700 0.027 0.000 1.005 159 T CA -0.107 62.020 62.100 0.045 0.000 1.162 159 T CB -0.208 68.697 68.868 0.061 0.000 0.968 159 T HN 0.292 nan 8.240 nan 0.000 0.530 160 I N 3.861 124.477 120.570 0.077 0.000 2.648 160 I HA 0.151 4.322 4.170 0.001 0.000 0.284 160 I C 1.052 177.218 176.117 0.082 0.000 1.153 160 I CA 0.251 61.568 61.300 0.028 0.000 1.426 160 I CB 0.333 38.324 38.000 -0.016 0.000 1.381 160 I HN 0.773 nan 8.210 nan 0.000 0.571 161 S N 3.270 119.017 115.700 0.078 0.000 2.570 161 S HA 0.434 4.905 4.470 0.001 0.000 0.286 161 S C 0.629 175.324 174.600 0.159 0.000 1.099 161 S CA -0.664 57.644 58.200 0.179 0.000 0.913 161 S CB 1.876 65.145 63.200 0.115 0.000 1.085 161 S HN 0.490 nan 8.310 nan 0.000 0.480 162 S N 1.265 117.123 115.700 0.263 0.000 2.382 162 S HA 0.079 4.549 4.470 0.001 0.000 0.228 162 S C -1.801 172.886 174.600 0.145 0.000 1.027 162 S CA 0.711 59.057 58.200 0.244 0.000 0.991 162 S CB -1.518 61.811 63.200 0.216 0.000 0.823 162 S HN 0.694 nan 8.310 nan 0.000 0.469 163 P HA 0.105 nan 4.420 nan 0.000 0.261 163 P C -0.588 176.739 177.300 0.044 0.000 1.203 163 P CA 0.163 63.295 63.100 0.053 0.000 0.767 163 P CB 0.078 31.793 31.700 0.026 0.000 0.785 164 L N 2.735 123.988 121.223 0.049 0.000 2.525 164 L HA 0.068 4.409 4.340 0.001 0.000 0.278 164 L C 1.426 178.284 176.870 -0.021 0.000 1.218 164 L CA 0.564 55.421 54.840 0.029 0.000 0.878 164 L CB -0.233 41.856 42.059 0.050 0.000 1.127 164 L HN 0.642 nan 8.230 nan 0.000 0.492 165 A N 1.198 123.995 122.820 -0.038 0.000 3.396 165 A HA -0.268 4.052 4.320 0.001 0.000 0.267 165 A C 1.688 179.193 177.584 -0.132 0.000 1.139 165 A CA 1.584 53.550 52.037 -0.118 0.000 1.115 165 A CB -2.309 16.581 19.000 -0.183 0.000 1.133 165 A HN 0.930 nan 8.150 nan 0.000 0.920 166 T N -0.989 113.520 114.554 -0.075 0.000 2.915 166 T HA -0.171 4.179 4.350 0.001 0.000 0.269 166 T C 1.824 176.479 174.700 -0.075 0.000 1.071 166 T CA 1.603 63.657 62.100 -0.077 0.000 1.132 166 T CB -0.430 68.417 68.868 -0.034 0.000 0.878 166 T HN 1.082 nan 8.240 nan 0.000 0.479 167 Q N 1.429 121.214 119.800 -0.025 0.000 2.291 167 Q HA -0.014 4.327 4.340 0.001 0.000 0.205 167 Q C 2.176 178.076 176.000 -0.166 0.000 0.970 167 Q CA 0.907 56.715 55.803 0.009 0.000 0.876 167 Q CB -0.741 28.109 28.738 0.187 0.000 0.935 167 Q HN 0.607 nan 8.270 nan 0.000 0.455 168 I N 2.526 123.000 120.570 -0.161 0.000 2.076 168 I HA -0.193 3.977 4.170 0.001 0.000 0.237 168 I C -0.314 175.688 176.117 -0.191 0.000 1.059 168 I CA 1.592 62.788 61.300 -0.173 0.000 1.317 168 I CB -1.567 36.224 38.000 -0.348 0.000 1.037 168 I HN 0.175 nan 8.210 nan 0.000 0.398 169 P HA -0.144 nan 4.420 nan 0.000 0.223 169 P C 1.342 178.486 177.300 -0.261 0.000 1.151 169 P CA 1.381 64.313 63.100 -0.280 0.000 0.787 169 P CB -0.032 31.432 31.700 -0.393 0.000 0.788 170 Q N 0.126 119.753 119.800 -0.289 0.000 2.046 170 Q HA -0.088 4.252 4.340 0.001 0.000 0.200 170 Q C 2.457 178.101 176.000 -0.593 0.000 0.975 170 Q CA 1.725 57.342 55.803 -0.309 0.000 0.836 170 Q CB -0.669 27.951 28.738 -0.196 0.000 0.896 170 Q HN 0.192 nan 8.270 nan 0.000 0.428 171 A N 0.305 122.528 122.820 -0.994 0.000 1.940 171 A HA -0.147 4.174 4.320 0.001 0.000 0.219 171 A C 2.295 179.629 177.584 -0.418 0.000 1.176 171 A CA 1.336 52.678 52.037 -1.157 0.000 0.631 171 A CB -0.625 17.879 19.000 -0.827 0.000 0.814 171 A HN 0.221 nan 8.150 nan 0.000 0.446 172 V N -0.269 119.504 119.914 -0.236 0.000 2.358 172 V HA -0.149 3.971 4.120 0.001 0.000 0.246 172 V C 2.786 178.883 176.094 0.005 0.000 1.047 172 V CA 1.878 64.139 62.300 -0.064 0.000 1.035 172 V CB -1.327 30.521 31.823 0.043 0.000 0.658 172 V HN 0.607 nan 8.190 nan 0.000 0.452 173 G N -0.434 108.347 108.800 -0.031 0.000 2.408 173 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 173 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 173 G C 1.758 176.715 174.900 0.096 0.000 1.150 173 G CA 0.965 46.094 45.100 0.048 0.000 0.776 173 G HN 0.589 nan 8.290 nan 0.000 0.542 174 A N 1.177 124.020 122.820 0.038 0.000 1.902 174 A HA 0.294 4.614 4.320 0.001 0.000 0.217 174 A C 2.788 180.430 177.584 0.096 0.000 1.181 174 A CA 2.160 54.266 52.037 0.114 0.000 0.623 174 A CB -0.711 18.426 19.000 0.229 0.000 0.818 174 A HN 0.732 nan 8.150 nan 0.000 0.443 175 A N -1.784 121.065 122.820 0.049 0.000 1.930 175 A HA -0.080 4.241 4.320 0.001 0.000 0.217 175 A C 2.113 179.728 177.584 0.051 0.000 1.175 175 A CA 1.540 53.594 52.037 0.029 0.000 0.627 175 A CB -0.735 18.251 19.000 -0.022 0.000 0.815 175 A HN 0.687 nan 8.150 nan 0.000 0.443 176 Y N 0.517 120.816 120.300 -0.001 0.000 2.242 176 Y HA -0.062 4.488 4.550 0.001 0.000 0.291 176 Y C 2.599 178.509 175.900 0.016 0.000 1.137 176 Y CA 1.205 59.312 58.100 0.011 0.000 1.181 176 Y CB -0.310 38.164 38.460 0.024 0.000 0.989 176 Y HN 0.308 nan 8.280 nan 0.000 0.527 177 A N 0.128 123.031 122.820 0.138 0.000 1.930 177 A HA -0.049 4.272 4.320 0.001 0.000 0.217 177 A C 2.372 179.952 177.584 -0.007 0.000 1.175 177 A CA 1.492 53.576 52.037 0.078 0.000 0.627 177 A CB -1.336 17.735 19.000 0.117 0.000 0.815 177 A HN 0.557 nan 8.150 nan 0.000 0.443 178 A N 0.173 122.991 122.820 -0.002 0.000 1.902 178 A HA -0.178 4.143 4.320 0.001 0.000 0.217 178 A C 2.124 179.667 177.584 -0.068 0.000 1.181 178 A CA 2.023 54.048 52.037 -0.020 0.000 0.623 178 A CB -0.486 18.511 19.000 -0.005 0.000 0.818 178 A HN 0.569 nan 8.150 nan 0.000 0.443 179 K N -0.388 119.938 120.400 -0.124 0.000 2.063 179 K HA -0.176 4.144 4.320 0.001 0.000 0.208 179 K C 2.246 178.741 176.600 -0.176 0.000 1.048 179 K CA 1.538 57.725 56.287 -0.167 0.000 0.928 179 K CB -0.209 32.138 32.500 -0.256 0.000 0.713 179 K HN 0.429 nan 8.250 nan 0.000 0.442 180 R N -0.234 120.133 120.500 -0.222 0.000 2.092 180 R HA -0.063 4.278 4.340 0.001 0.000 0.231 180 R C 2.231 178.486 176.300 -0.076 0.000 1.119 180 R CA 1.140 57.147 56.100 -0.156 0.000 0.970 180 R CB -0.263 29.956 30.300 -0.136 0.000 0.864 180 R HN 0.254 nan 8.270 nan 0.000 0.440 181 A N 0.950 123.737 122.820 -0.055 0.000 2.209 181 A HA -0.083 4.238 4.320 0.001 0.000 0.212 181 A C 0.568 178.134 177.584 -0.029 0.000 1.158 181 A CA 0.222 52.243 52.037 -0.027 0.000 0.742 181 A CB -0.213 18.781 19.000 -0.010 0.000 0.790 181 A HN 0.439 nan 8.150 nan 0.000 0.472 182 N N -1.703 116.971 118.700 -0.045 0.000 2.725 182 N HA -0.177 4.563 4.740 0.001 0.000 0.249 182 N C 0.188 175.681 175.510 -0.029 0.000 1.103 182 N CA 0.785 53.811 53.050 -0.039 0.000 0.707 182 N CB -1.334 37.134 38.487 -0.032 0.000 1.043 182 N HN 0.740 nan 8.380 nan 0.000 0.553 183 A N 0.586 123.389 122.820 -0.029 0.000 2.304 183 A HA 0.287 4.607 4.320 0.001 0.000 0.271 183 A C 0.920 178.486 177.584 -0.030 0.000 1.091 183 A CA -0.365 51.657 52.037 -0.025 0.000 0.812 183 A CB 0.401 19.387 19.000 -0.022 0.000 1.056 183 A HN 0.357 nan 8.150 nan 0.000 0.489 184 N N 1.210 119.893 118.700 -0.028 0.000 3.124 184 N HA 0.100 4.841 4.740 0.001 0.000 0.284 184 N C -0.406 175.082 175.510 -0.037 0.000 1.209 184 N CA 0.103 53.135 53.050 -0.031 0.000 1.149 184 N CB -0.158 38.314 38.487 -0.026 0.000 1.434 184 N HN 0.599 nan 8.380 nan 0.000 0.529 185 R N 1.556 122.033 120.500 -0.039 0.000 2.686 185 R HA 0.465 4.806 4.340 0.001 0.000 0.283 185 R C -1.624 174.652 176.300 -0.039 0.000 0.978 185 R CA -0.644 55.430 56.100 -0.043 0.000 0.897 185 R CB 2.091 32.365 30.300 -0.043 0.000 1.192 185 R HN 0.079 nan 8.270 nan 0.000 0.457 186 V N 4.032 123.921 119.914 -0.041 0.000 2.960 186 V HA 0.595 4.715 4.120 0.001 0.000 0.315 186 V C -0.947 175.132 176.094 -0.025 0.000 1.087 186 V CA -0.629 61.645 62.300 -0.042 0.000 0.982 186 V CB 2.357 34.144 31.823 -0.059 0.000 1.039 186 V HN 0.530 nan 8.190 nan 0.000 0.437 187 V N 5.958 125.856 119.914 -0.027 0.000 2.581 187 V HA 0.564 4.685 4.120 0.001 0.000 0.303 187 V C -0.228 175.845 176.094 -0.035 0.000 1.041 187 V CA -0.525 61.786 62.300 0.018 0.000 0.907 187 V CB 1.701 33.545 31.823 0.036 0.000 0.994 187 V HN 0.742 nan 8.190 nan 0.000 0.442 188 I N 3.818 124.391 120.570 0.005 0.000 2.509 188 I HA 0.635 4.806 4.170 0.001 0.000 0.293 188 I C -1.060 175.036 176.117 -0.035 0.000 1.020 188 I CA -0.285 60.959 61.300 -0.093 0.000 1.088 188 I CB 1.521 39.423 38.000 -0.164 0.000 1.267 188 I HN 0.758 nan 8.210 nan 0.000 0.430 189 C N 7.615 126.875 119.300 -0.065 0.000 2.381 189 C HA 0.577 5.037 4.460 0.001 0.000 0.328 189 C C -0.968 174.153 174.990 0.218 0.000 1.190 189 C CA -0.394 58.715 59.018 0.152 0.000 1.369 189 C CB -0.059 27.818 27.740 0.230 0.000 2.029 189 C HN 0.717 nan 8.230 nan 0.000 0.448 190 Y N 5.467 125.938 120.300 0.285 0.000 2.352 190 Y HA 0.786 5.337 4.550 0.001 0.000 0.326 190 Y C 0.250 176.324 175.900 0.289 0.000 1.166 190 Y CA -0.292 57.923 58.100 0.191 0.000 1.182 190 Y CB 1.014 39.492 38.460 0.030 0.000 1.216 190 Y HN 0.719 nan 8.280 nan 0.000 0.474 191 F N -1.611 118.507 119.950 0.280 0.000 2.744 191 F HA 0.736 5.264 4.527 0.001 0.000 0.311 191 F C -0.403 175.477 175.800 0.134 0.000 1.144 191 F CA -1.769 56.307 58.000 0.127 0.000 0.938 191 F CB 0.412 39.467 39.000 0.092 0.000 1.292 191 F HN 0.630 nan 8.300 nan 0.000 0.444 192 G N 0.406 109.308 108.800 0.169 0.000 2.547 192 G HA2 0.411 4.371 3.960 0.001 0.000 0.291 192 G HA3 0.411 4.371 3.960 0.001 0.000 0.291 192 G C 0.440 175.468 174.900 0.213 0.000 1.211 192 G CA -0.013 45.163 45.100 0.127 0.000 0.950 192 G HN 0.979 nan 8.290 nan 0.000 0.504 193 E N 0.109 120.410 120.200 0.167 0.000 2.204 193 E HA -0.059 4.292 4.350 0.001 0.000 0.194 193 E C 2.058 178.794 176.600 0.226 0.000 0.989 193 E CA 1.424 57.954 56.400 0.218 0.000 0.824 193 E CB -0.852 28.987 29.700 0.231 0.000 0.756 193 E HN 0.478 nan 8.360 nan 0.000 0.477 194 G N 1.456 110.360 108.800 0.172 0.000 2.414 194 G HA2 -0.150 3.811 3.960 0.001 0.000 0.215 194 G HA3 -0.150 3.811 3.960 0.001 0.000 0.215 194 G C 1.849 176.820 174.900 0.118 0.000 1.188 194 G CA 1.566 46.742 45.100 0.127 0.000 0.783 194 G HN 0.490 nan 8.290 nan 0.000 0.537 195 A N 1.141 124.045 122.820 0.140 0.000 2.024 195 A HA 0.210 4.531 4.320 0.001 0.000 0.220 195 A C 2.669 180.276 177.584 0.038 0.000 1.164 195 A CA 2.111 54.205 52.037 0.095 0.000 0.643 195 A CB -0.614 18.467 19.000 0.135 0.000 0.806 195 A HN 0.859 nan 8.150 nan 0.000 0.451 196 A N -0.812 122.091 122.820 0.137 0.000 2.172 196 A HA 0.052 4.372 4.320 0.001 0.000 0.216 196 A C 2.150 179.715 177.584 -0.032 0.000 1.154 196 A CA 1.556 53.618 52.037 0.042 0.000 0.701 196 A CB -0.501 18.655 19.000 0.260 0.000 0.789 196 A HN 0.417 nan 8.150 nan 0.000 0.465 197 S N 0.103 115.811 115.700 0.013 0.000 2.527 197 S HA 0.030 4.501 4.470 0.001 0.000 0.222 197 S C 0.597 175.160 174.600 -0.063 0.000 0.985 197 S CA -0.045 58.152 58.200 -0.005 0.000 0.921 197 S CB -0.027 63.191 63.200 0.030 0.000 0.772 197 S HN 0.572 nan 8.310 nan 0.000 0.529 198 E N 0.806 120.951 120.200 -0.092 0.000 2.404 198 E HA 0.121 4.472 4.350 0.001 0.000 0.261 198 E C 1.427 177.936 176.600 -0.151 0.000 1.074 198 E CA 0.096 56.429 56.400 -0.112 0.000 0.917 198 E CB 0.457 30.087 29.700 -0.118 0.000 0.965 198 E HN 0.279 nan 8.360 nan 0.000 0.433 199 G N 2.540 111.266 108.800 -0.124 0.000 2.442 199 G HA2 -0.279 3.681 3.960 0.001 0.000 0.219 199 G HA3 -0.279 3.681 3.960 0.001 0.000 0.219 199 G C 0.942 175.751 174.900 -0.153 0.000 1.141 199 G CA 0.534 45.565 45.100 -0.115 0.000 0.763 199 G HN 0.405 nan 8.290 nan 0.000 0.554 200 D N 0.829 121.108 120.400 -0.202 0.000 2.221 200 D HA -0.023 4.617 4.640 0.001 0.000 0.204 200 D C 2.730 178.768 176.300 -0.436 0.000 0.982 200 D CA 1.043 54.876 54.000 -0.279 0.000 0.857 200 D CB -0.279 40.376 40.800 -0.243 0.000 0.934 200 D HN 0.333 nan 8.370 nan 0.000 0.475 201 A N 0.166 122.668 122.820 -0.530 0.000 1.873 201 A HA -0.223 4.098 4.320 0.001 0.000 0.215 201 A C 2.052 178.964 177.584 -1.120 0.000 1.186 201 A CA 1.877 53.325 52.037 -0.982 0.000 0.616 201 A CB -0.865 17.562 19.000 -0.955 0.000 0.823 201 A HN 0.331 nan 8.150 nan 0.000 0.442 202 H N 0.084 118.736 119.070 -0.697 0.000 2.353 202 H HA 0.012 4.569 4.556 0.001 0.000 0.300 202 H C 2.141 177.265 175.328 -0.340 0.000 1.090 202 H CA 1.977 57.774 56.048 -0.418 0.000 1.327 202 H CB -0.280 29.408 29.762 -0.123 0.000 1.383 202 H HN 0.386 nan 8.280 nan 0.000 0.508 203 A N 0.123 122.766 122.820 -0.294 0.000 1.851 203 A HA -0.101 4.220 4.320 0.001 0.000 0.216 203 A C 2.751 180.089 177.584 -0.410 0.000 1.195 203 A CA 1.731 53.559 52.037 -0.348 0.000 0.622 203 A CB -1.544 17.207 19.000 -0.415 0.000 0.831 203 A HN 0.622 nan 8.150 nan 0.000 0.444 204 G N -1.024 107.498 108.800 -0.463 0.000 2.446 204 G HA2 -0.180 3.781 3.960 0.001 0.000 0.217 204 G HA3 -0.180 3.781 3.960 0.001 0.000 0.217 204 G C 1.342 176.200 174.900 -0.070 0.000 1.168 204 G CA 1.184 46.123 45.100 -0.267 0.000 0.771 204 G HN 0.357 nan 8.290 nan 0.000 0.551 205 F N 1.435 120.991 119.950 -0.656 0.000 2.126 205 F HA -0.075 4.453 4.527 0.001 0.000 0.299 205 F C 2.448 177.985 175.800 -0.439 0.000 1.096 205 F CA 0.985 58.493 58.000 -0.819 0.000 1.255 205 F CB -1.200 36.912 39.000 -1.479 0.000 0.997 205 F HN 0.189 nan 8.300 nan 0.000 0.479 206 N N -0.047 118.546 118.700 -0.179 0.000 2.171 206 N HA -0.165 4.576 4.740 0.001 0.000 0.184 206 N C 1.737 177.359 175.510 0.188 0.000 1.021 206 N CA 1.055 54.154 53.050 0.082 0.000 0.854 206 N CB -0.491 38.036 38.487 0.067 0.000 0.994 206 N HN 0.004 nan 8.380 nan 0.000 0.426 207 F N 0.984 120.898 119.950 -0.061 0.000 2.171 207 F HA 0.070 4.598 4.527 0.001 0.000 0.300 207 F C 2.361 178.175 175.800 0.023 0.000 1.090 207 F CA 0.870 58.850 58.000 -0.033 0.000 1.293 207 F CB -1.030 37.936 39.000 -0.056 0.000 1.013 207 F HN 0.096 nan 8.300 nan 0.000 0.486 208 A N -0.209 122.781 122.820 0.284 0.000 1.902 208 A HA -0.051 4.270 4.320 0.001 0.000 0.217 208 A C 2.439 180.108 177.584 0.143 0.000 1.181 208 A CA 1.895 54.069 52.037 0.229 0.000 0.623 208 A CB -1.200 18.023 19.000 0.371 0.000 0.818 208 A HN 0.299 nan 8.150 nan 0.000 0.443 209 A N -0.495 122.402 122.820 0.127 0.000 1.855 209 A HA -0.028 4.293 4.320 0.001 0.000 0.213 209 A C 2.461 180.072 177.584 0.045 0.000 1.195 209 A CA 2.343 54.424 52.037 0.072 0.000 0.610 209 A CB -1.350 17.700 19.000 0.083 0.000 0.837 209 A HN 0.775 nan 8.150 nan 0.000 0.444 210 T N -1.866 112.705 114.554 0.028 0.000 2.915 210 T HA 0.047 4.398 4.350 0.001 0.000 0.269 210 T C 1.397 176.087 174.700 -0.017 0.000 1.071 210 T CA 1.396 63.484 62.100 -0.020 0.000 1.132 210 T CB -0.346 68.470 68.868 -0.087 0.000 0.878 210 T HN 0.240 nan 8.240 nan 0.000 0.479 211 L N 0.410 121.643 121.223 0.016 0.000 2.628 211 L HA 0.333 4.674 4.340 0.001 0.000 0.229 211 L C 0.081 177.053 176.870 0.169 0.000 1.137 211 L CA -0.191 54.696 54.840 0.079 0.000 0.909 211 L CB -0.560 41.520 42.059 0.034 0.000 1.137 211 L HN 0.291 nan 8.230 nan 0.000 0.470 212 E N 0.249 120.507 120.200 0.097 0.000 2.369 212 E HA -0.218 4.132 4.350 0.001 0.000 0.165 212 E C -0.632 176.013 176.600 0.076 0.000 1.622 212 E CA -0.075 56.367 56.400 0.069 0.000 0.660 212 E CB -1.277 28.451 29.700 0.045 0.000 1.085 212 E HN 0.362 nan 8.360 nan 0.000 0.346 213 C N 2.463 121.810 119.300 0.077 0.000 2.355 213 C HA 0.430 4.890 4.460 0.001 0.000 0.332 213 C C -1.716 173.272 174.990 -0.003 0.000 1.255 213 C CA -1.597 57.452 59.018 0.052 0.000 1.792 213 C CB 0.880 28.674 27.740 0.089 0.000 2.300 213 C HN 0.363 nan 8.230 nan 0.000 0.515 214 P HA 0.300 nan 4.420 nan 0.000 0.252 214 P C -0.647 176.613 177.300 -0.066 0.000 1.727 214 P CA 0.658 63.745 63.100 -0.021 0.000 1.134 214 P CB 0.097 31.780 31.700 -0.028 0.000 1.876 215 I N 2.818 123.318 120.570 -0.117 0.000 2.686 215 I HA 0.432 4.603 4.170 0.001 0.000 0.295 215 I C -1.071 174.865 176.117 -0.302 0.000 1.114 215 I CA -1.805 59.341 61.300 -0.256 0.000 1.038 215 I CB 2.396 40.135 38.000 -0.435 0.000 1.238 215 I HN -0.048 nan 8.210 nan 0.000 0.420 216 I N 7.058 127.470 120.570 -0.263 0.000 2.330 216 I HA 0.293 4.463 4.170 0.001 0.000 0.289 216 I C -1.059 174.944 176.117 -0.189 0.000 1.001 216 I CA -0.446 60.761 61.300 -0.154 0.000 1.193 216 I CB 0.993 38.961 38.000 -0.054 0.000 1.345 216 I HN 0.331 nan 8.210 nan 0.000 0.461 217 F N 6.367 126.349 119.950 0.053 0.000 2.411 217 F HA 0.339 4.867 4.527 0.001 0.000 0.350 217 F C -0.185 175.652 175.800 0.061 0.000 1.114 217 F CA -0.425 57.670 58.000 0.160 0.000 1.135 217 F CB 0.726 39.802 39.000 0.126 0.000 1.120 217 F HN 0.257 nan 8.300 nan 0.000 0.495 218 F N 4.363 124.308 119.950 -0.009 0.000 2.500 218 F HA 0.417 4.945 4.527 0.001 0.000 0.349 218 F C -0.654 174.810 175.800 -0.559 0.000 1.127 218 F CA -1.218 56.626 58.000 -0.261 0.000 0.998 218 F CB 0.648 39.390 39.000 -0.431 0.000 1.237 218 F HN 0.496 nan 8.300 nan 0.000 0.439 219 C N 7.198 126.124 119.300 -0.624 0.000 2.307 219 C HA 0.599 5.059 4.460 0.001 0.000 0.340 219 C C 0.077 174.912 174.990 -0.258 0.000 1.275 219 C CA -0.604 57.989 59.018 -0.709 0.000 1.811 219 C CB -0.130 27.309 27.740 -0.501 0.000 2.372 219 C HN 0.861 nan 8.230 nan 0.000 0.531 220 R N 4.527 124.987 120.500 -0.066 0.000 2.204 220 R HA 0.248 4.588 4.340 0.001 0.000 0.341 220 R C -0.348 175.964 176.300 0.020 0.000 1.035 220 R CA -0.139 56.005 56.100 0.072 0.000 0.887 220 R CB 0.412 30.806 30.300 0.157 0.000 1.114 220 R HN 0.660 nan 8.270 nan 0.000 0.473 221 N N 3.083 121.786 118.700 0.004 0.000 2.527 221 N HA 0.010 4.750 4.740 0.001 0.000 0.236 221 N C -0.420 175.090 175.510 -0.000 0.000 0.999 221 N CA -0.352 52.713 53.050 0.026 0.000 0.935 221 N CB 0.780 39.286 38.487 0.031 0.000 1.132 221 N HN 0.536 nan 8.380 nan 0.000 0.511 222 N N 2.796 121.493 118.700 -0.005 0.000 2.238 222 N HA 0.167 4.908 4.740 0.001 0.000 0.222 222 N C 1.037 176.489 175.510 -0.097 0.000 1.133 222 N CA 0.195 53.196 53.050 -0.080 0.000 0.854 222 N CB 0.104 38.541 38.487 -0.083 0.000 1.041 222 N HN 0.596 nan 8.380 nan 0.000 0.510 223 G N -1.009 107.751 108.800 -0.067 0.000 2.267 223 G HA2 -0.292 3.669 3.960 0.001 0.000 0.257 223 G HA3 -0.292 3.669 3.960 0.001 0.000 0.257 223 G C -0.490 174.129 174.900 -0.469 0.000 0.998 223 G CA 0.640 45.619 45.100 -0.202 0.000 0.620 223 G HN 0.437 nan 8.290 nan 0.000 0.529 224 Y N -0.421 119.839 120.300 -0.068 0.000 2.562 224 Y HA 0.658 5.209 4.550 0.001 0.000 0.345 224 Y C 0.067 175.953 175.900 -0.022 0.000 1.045 224 Y CA -0.460 57.607 58.100 -0.054 0.000 1.028 224 Y CB 2.238 40.673 38.460 -0.042 0.000 1.297 224 Y HN 0.635 nan 8.280 nan 0.000 0.463 225 A N 3.898 126.781 122.820 0.105 0.000 2.586 225 A HA 0.740 5.061 4.320 0.001 0.000 0.320 225 A C 0.295 177.835 177.584 -0.074 0.000 1.281 225 A CA -0.341 51.727 52.037 0.051 0.000 0.775 225 A CB -0.622 18.393 19.000 0.023 0.000 1.122 225 A HN 0.868 nan 8.150 nan 0.000 0.470 226 I N 0.229 120.717 120.570 -0.136 0.000 4.905 226 I HA -0.451 3.719 4.170 0.001 0.000 0.038 226 I C 2.044 177.879 176.117 -0.469 0.000 0.635 226 I CA 2.082 63.172 61.300 -0.350 0.000 0.223 226 I CB -1.218 36.499 38.000 -0.473 0.000 0.329 226 I HN 0.790 nan 8.210 nan 0.000 0.150 227 S N -0.387 114.916 115.700 -0.662 0.000 2.540 227 S HA 0.172 4.642 4.470 0.001 0.000 0.218 227 S C 0.450 174.816 174.600 -0.390 0.000 0.977 227 S CA 0.238 57.707 58.200 -1.219 0.000 0.918 227 S CB 0.161 62.764 63.200 -0.995 0.000 0.806 227 S HN 0.532 nan 8.310 nan 0.000 0.496 228 T N 6.123 120.572 114.554 -0.175 0.000 2.729 228 T HA 0.402 4.752 4.350 0.001 0.000 0.296 228 T C -2.511 172.143 174.700 -0.077 0.000 0.928 228 T CA -1.151 60.897 62.100 -0.086 0.000 1.045 228 T CB 1.231 70.040 68.868 -0.099 0.000 0.902 228 T HN 0.318 nan 8.240 nan 0.000 0.500 229 P HA 0.155 nan 4.420 nan 0.000 0.276 229 P C 1.117 178.190 177.300 -0.379 0.000 1.261 229 P CA -0.436 62.401 63.100 -0.438 0.000 0.800 229 P CB 0.554 32.082 31.700 -0.287 0.000 1.066 230 T N -3.118 111.165 114.554 -0.451 0.000 2.977 230 T HA -0.126 4.224 4.350 0.001 0.000 0.271 230 T C 1.694 176.034 174.700 -0.601 0.000 1.105 230 T CA 1.525 63.291 62.100 -0.557 0.000 1.116 230 T CB -1.310 67.271 68.868 -0.479 0.000 0.878 230 T HN 0.494 nan 8.240 nan 0.000 0.509 231 S N 1.875 117.366 115.700 -0.349 0.000 2.447 231 S HA -0.058 4.412 4.470 0.001 0.000 0.233 231 S C 1.607 176.078 174.600 -0.214 0.000 1.006 231 S CA 0.713 58.769 58.200 -0.240 0.000 0.957 231 S CB -0.368 62.752 63.200 -0.133 0.000 0.773 231 S HN 0.721 nan 8.310 nan 0.000 0.507 232 E N -0.151 119.917 120.200 -0.220 0.000 2.481 232 E HA 0.169 4.519 4.350 0.001 0.000 0.198 232 E C 1.542 178.041 176.600 -0.170 0.000 1.027 232 E CA -0.055 56.252 56.400 -0.154 0.000 0.900 232 E CB 0.165 29.800 29.700 -0.108 0.000 0.993 232 E HN 0.397 nan 8.360 nan 0.000 0.482 233 Q N 0.068 119.694 119.800 -0.292 0.000 2.349 233 Q HA 0.040 4.380 4.340 0.001 0.000 0.209 233 Q C -0.535 175.408 176.000 -0.096 0.000 0.920 233 Q CA 0.734 56.405 55.803 -0.220 0.000 0.901 233 Q CB 0.471 29.044 28.738 -0.275 0.000 1.021 233 Q HN 0.260 nan 8.270 nan 0.000 0.519 234 Y N -4.735 115.554 120.300 -0.018 0.000 2.713 234 Y HA 0.642 5.193 4.550 0.001 0.000 0.335 234 Y C -0.196 175.698 175.900 -0.010 0.000 1.222 234 Y CA -1.190 56.905 58.100 -0.009 0.000 1.061 234 Y CB 0.409 38.872 38.460 0.005 0.000 1.314 234 Y HN -0.370 nan 8.280 nan 0.000 0.453 235 R N 0.524 121.187 120.500 0.272 0.000 2.509 235 R HA 0.343 4.684 4.340 0.001 0.000 0.297 235 R C 0.499 176.906 176.300 0.179 0.000 0.951 235 R CA 0.252 56.454 56.100 0.170 0.000 1.103 235 R CB 1.102 31.444 30.300 0.070 0.000 1.283 235 R HN 1.010 nan 8.270 nan 0.000 0.534 236 G N 0.403 109.316 108.800 0.189 0.000 2.535 236 G HA2 -0.017 3.944 3.960 0.001 0.000 0.282 236 G HA3 -0.017 3.944 3.960 0.001 0.000 0.282 236 G C -0.578 174.361 174.900 0.065 0.000 1.350 236 G CA -0.271 44.874 45.100 0.075 0.000 1.039 236 G HN 0.012 nan 8.290 nan 0.000 0.509 237 D N -0.140 120.260 120.400 -0.000 0.000 2.608 237 D HA 0.418 5.059 4.640 0.001 0.000 0.224 237 D C 1.309 177.545 176.300 -0.107 0.000 1.123 237 D CA 1.156 55.153 54.000 -0.005 0.000 1.030 237 D CB -0.781 40.019 40.800 -0.001 0.000 1.093 237 D HN 0.855 nan 8.370 nan 0.000 0.497 238 G N 2.384 111.035 108.800 -0.249 0.000 2.598 238 G HA2 -0.307 3.654 3.960 0.001 0.000 0.269 238 G HA3 -0.307 3.654 3.960 0.001 0.000 0.269 238 G C 0.879 175.449 174.900 -0.550 0.000 1.289 238 G CA -0.014 44.733 45.100 -0.587 0.000 0.926 238 G HN 0.347 nan 8.290 nan 0.000 0.567 239 I N 0.773 121.133 120.570 -0.350 0.000 2.400 239 I HA 0.052 4.223 4.170 0.001 0.000 0.248 239 I C 3.373 179.448 176.117 -0.070 0.000 1.109 239 I CA 2.123 63.336 61.300 -0.144 0.000 1.425 239 I CB -2.012 35.979 38.000 -0.014 0.000 1.094 239 I HN 0.812 nan 8.210 nan 0.000 0.425 240 A N 1.354 124.121 122.820 -0.087 0.000 1.927 240 A HA -0.217 4.104 4.320 0.001 0.000 0.220 240 A C 2.450 180.003 177.584 -0.051 0.000 1.185 240 A CA 2.296 54.291 52.037 -0.070 0.000 0.639 240 A CB -0.855 18.108 19.000 -0.062 0.000 0.820 240 A HN 0.413 nan 8.150 nan 0.000 0.451 241 A N -0.705 122.083 122.820 -0.054 0.000 2.172 241 A HA -0.066 4.254 4.320 0.001 0.000 0.216 241 A C 2.095 179.671 177.584 -0.012 0.000 1.154 241 A CA 1.199 53.215 52.037 -0.035 0.000 0.701 241 A CB -0.376 18.600 19.000 -0.040 0.000 0.789 241 A HN 0.614 nan 8.150 nan 0.000 0.465 242 R N -0.879 119.633 120.500 0.020 0.000 2.200 242 R HA 0.045 4.386 4.340 0.001 0.000 0.208 242 R C 2.282 178.690 176.300 0.181 0.000 1.033 242 R CA 0.595 56.760 56.100 0.108 0.000 1.000 242 R CB -0.361 30.082 30.300 0.238 0.000 0.906 242 R HN 0.456 nan 8.270 nan 0.000 0.462 243 G N 2.725 111.569 108.800 0.073 0.000 2.491 243 G HA2 -0.204 3.756 3.960 0.001 0.000 0.218 243 G HA3 -0.204 3.756 3.960 0.001 0.000 0.218 243 G C -0.892 174.042 174.900 0.057 0.000 1.180 243 G CA 0.631 45.745 45.100 0.024 0.000 0.774 243 G HN 0.240 nan 8.290 nan 0.000 0.562 244 P HA -0.019 nan 4.420 nan 0.000 0.218 244 P C 2.056 179.345 177.300 -0.019 0.000 1.148 244 P CA 1.569 64.658 63.100 -0.019 0.000 0.822 244 P CB -0.379 31.302 31.700 -0.031 0.000 0.784 245 G N -1.606 107.169 108.800 -0.041 0.000 2.448 245 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 245 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 245 G C 0.777 175.559 174.900 -0.195 0.000 1.127 245 G CA 0.535 45.545 45.100 -0.150 0.000 0.766 245 G HN 0.288 nan 8.290 nan 0.000 0.552 246 Y N 0.035 120.329 120.300 -0.010 0.000 2.457 246 Y HA 0.359 4.909 4.550 0.001 0.000 0.263 246 Y C 1.952 177.832 175.900 -0.034 0.000 1.164 246 Y CA -0.158 57.937 58.100 -0.009 0.000 1.274 246 Y CB 0.366 38.835 38.460 0.016 0.000 1.097 246 Y HN 0.244 nan 8.280 nan 0.000 0.523 247 G N 1.149 109.989 108.800 0.066 0.000 2.160 247 G HA2 -0.291 3.670 3.960 0.001 0.000 0.244 247 G HA3 -0.291 3.670 3.960 0.001 0.000 0.244 247 G C -0.147 174.734 174.900 -0.032 0.000 1.022 247 G CA -0.048 45.055 45.100 0.004 0.000 0.741 247 G HN 0.335 nan 8.290 nan 0.000 0.508 248 I N 1.319 121.870 120.570 -0.032 0.000 2.354 248 I HA 0.320 4.491 4.170 0.001 0.000 0.292 248 I C 0.909 176.906 176.117 -0.200 0.000 0.989 248 I CA -1.118 60.106 61.300 -0.127 0.000 1.188 248 I CB 1.188 39.125 38.000 -0.104 0.000 1.342 248 I HN -0.021 nan 8.210 nan 0.000 0.457 249 M N 5.165 124.541 119.600 -0.372 0.000 2.327 249 M HA 0.086 4.567 4.480 0.001 0.000 0.353 249 M C -0.079 176.087 176.300 -0.223 0.000 1.539 249 M CA 0.845 55.921 55.300 -0.373 0.000 1.039 249 M CB -0.394 31.735 32.600 -0.786 0.000 1.967 249 M HN 0.492 nan 8.290 nan 0.000 0.459 250 S N 4.332 119.973 115.700 -0.098 0.000 2.599 250 S HA 0.875 5.346 4.470 0.001 0.000 0.287 250 S C -0.562 174.023 174.600 -0.024 0.000 1.105 250 S CA -0.852 57.316 58.200 -0.054 0.000 0.899 250 S CB 2.919 66.075 63.200 -0.072 0.000 1.100 250 S HN 0.744 nan 8.310 nan 0.000 0.482 251 I N 0.806 121.358 120.570 -0.030 0.000 2.918 251 I HA 0.507 4.677 4.170 0.001 0.000 0.301 251 I C -1.468 174.624 176.117 -0.042 0.000 1.312 251 I CA -0.678 60.604 61.300 -0.030 0.000 1.007 251 I CB 2.050 40.031 38.000 -0.032 0.000 1.281 251 I HN 0.631 nan 8.210 nan 0.000 0.440 252 R N 5.386 125.881 120.500 -0.009 0.000 2.562 252 R HA 0.842 5.182 4.340 0.001 0.000 0.298 252 R C -2.054 174.288 176.300 0.070 0.000 0.961 252 R CA -0.460 55.639 56.100 -0.002 0.000 0.881 252 R CB 1.969 32.275 30.300 0.009 0.000 1.159 252 R HN 0.467 nan 8.270 nan 0.000 0.450 253 V N 2.434 122.382 119.914 0.057 0.000 3.007 253 V HA 0.159 4.279 4.120 0.001 0.000 0.311 253 V C -0.868 175.275 176.094 0.080 0.000 1.120 253 V CA -0.928 61.449 62.300 0.129 0.000 0.980 253 V CB 2.084 34.011 31.823 0.173 0.000 1.033 253 V HN 0.796 nan 8.190 nan 0.000 0.429 254 D N 2.294 122.739 120.400 0.075 0.000 2.342 254 D HA 0.123 4.763 4.640 0.001 0.000 0.260 254 D C 1.272 177.617 176.300 0.075 0.000 1.278 254 D CA 0.615 54.660 54.000 0.075 0.000 0.910 254 D CB 1.522 42.355 40.800 0.055 0.000 1.079 254 D HN 0.727 nan 8.370 nan 0.000 0.496 255 G N 3.887 112.733 108.800 0.077 0.000 2.586 255 G HA2 -0.231 3.729 3.960 0.001 0.000 0.215 255 G HA3 -0.231 3.729 3.960 0.001 0.000 0.215 255 G C 1.115 176.048 174.900 0.056 0.000 1.128 255 G CA -0.010 45.139 45.100 0.083 0.000 0.774 255 G HN 0.444 nan 8.290 nan 0.000 0.543 256 N N 0.489 119.226 118.700 0.062 0.000 2.270 256 N HA 0.083 4.823 4.740 0.001 0.000 0.198 256 N C -0.568 174.955 175.510 0.020 0.000 1.117 256 N CA 0.029 53.105 53.050 0.044 0.000 0.845 256 N CB 0.671 39.223 38.487 0.109 0.000 0.980 256 N HN 0.160 nan 8.380 nan 0.000 0.486 257 D N 0.801 121.207 120.400 0.009 0.000 2.464 257 D HA 0.061 4.701 4.640 0.001 0.000 0.243 257 D C 1.459 177.720 176.300 -0.065 0.000 1.104 257 D CA -0.479 53.497 54.000 -0.041 0.000 0.883 257 D CB 1.094 41.880 40.800 -0.023 0.000 1.050 257 D HN -0.088 nan 8.370 nan 0.000 0.524 258 V N 2.006 121.809 119.914 -0.186 0.000 2.453 258 V HA -0.197 3.924 4.120 0.001 0.000 0.252 258 V C 1.757 177.809 176.094 -0.070 0.000 1.068 258 V CA 1.205 63.398 62.300 -0.178 0.000 1.070 258 V CB -1.079 30.549 31.823 -0.327 0.000 0.664 258 V HN 0.289 nan 8.190 nan 0.000 0.461 259 F N 1.689 121.631 119.950 -0.013 0.000 2.206 259 F HA 0.309 4.837 4.527 0.001 0.000 0.298 259 F C 2.676 178.518 175.800 0.069 0.000 1.090 259 F CA 0.706 58.704 58.000 -0.003 0.000 1.323 259 F CB -1.322 37.600 39.000 -0.131 0.000 1.028 259 F HN 0.247 nan 8.300 nan 0.000 0.492 260 A N -0.039 122.866 122.820 0.143 0.000 1.898 260 A HA -0.067 4.254 4.320 0.001 0.000 0.216 260 A C 2.405 180.144 177.584 0.259 0.000 1.181 260 A CA 1.630 53.694 52.037 0.045 0.000 0.620 260 A CB -1.162 17.701 19.000 -0.229 0.000 0.819 260 A HN 0.144 nan 8.150 nan 0.000 0.442 261 V N -1.225 118.820 119.914 0.219 0.000 2.287 261 V HA -0.305 3.816 4.120 0.001 0.000 0.248 261 V C 2.359 178.619 176.094 0.276 0.000 1.053 261 V CA 2.232 64.694 62.300 0.271 0.000 1.027 261 V CB -1.035 30.946 31.823 0.263 0.000 0.646 261 V HN 0.730 nan 8.190 nan 0.000 0.447 262 Y N 1.738 122.134 120.300 0.161 0.000 2.145 262 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 262 Y C 2.536 178.517 175.900 0.136 0.000 1.145 262 Y CA 2.176 60.356 58.100 0.134 0.000 1.148 262 Y CB -0.330 38.222 38.460 0.154 0.000 0.981 262 Y HN 0.286 nan 8.280 nan 0.000 0.507 263 N N 0.584 119.455 118.700 0.285 0.000 2.069 263 N HA -0.199 4.542 4.740 0.001 0.000 0.191 263 N C 1.989 177.524 175.510 0.042 0.000 1.031 263 N CA 1.671 54.829 53.050 0.180 0.000 0.852 263 N CB -0.923 37.779 38.487 0.358 0.000 1.018 263 N HN 0.548 nan 8.380 nan 0.000 0.423 264 A N 0.260 123.156 122.820 0.126 0.000 1.877 264 A HA -0.124 4.196 4.320 0.001 0.000 0.216 264 A C 2.350 179.909 177.584 -0.042 0.000 1.186 264 A CA 2.129 54.180 52.037 0.024 0.000 0.620 264 A CB -1.149 17.907 19.000 0.093 0.000 0.822 264 A HN 0.345 nan 8.150 nan 0.000 0.443 265 T N -0.257 114.292 114.554 -0.008 0.000 2.746 265 T HA -0.140 4.210 4.350 0.001 0.000 0.267 265 T C 2.028 176.615 174.700 -0.189 0.000 1.039 265 T CA 1.807 63.878 62.100 -0.048 0.000 1.142 265 T CB -0.186 68.687 68.868 0.008 0.000 0.866 265 T HN 0.487 nan 8.240 nan 0.000 0.444 266 K N 1.380 121.597 120.400 -0.306 0.000 2.026 266 K HA -0.114 4.206 4.320 0.001 0.000 0.208 266 K C 2.244 178.699 176.600 -0.242 0.000 1.048 266 K CA 1.458 57.543 56.287 -0.335 0.000 0.929 266 K CB -0.307 31.901 32.500 -0.486 0.000 0.713 266 K HN 0.182 nan 8.250 nan 0.000 0.439 267 E N -0.144 119.922 120.200 -0.223 0.000 2.106 267 E HA -0.016 4.334 4.350 0.001 0.000 0.192 267 E C 1.608 177.966 176.600 -0.403 0.000 0.984 267 E CA 1.402 57.658 56.400 -0.240 0.000 0.806 267 E CB -0.343 29.244 29.700 -0.190 0.000 0.750 267 E HN 0.339 nan 8.360 nan 0.000 0.458 268 A N 0.779 123.334 122.820 -0.442 0.000 1.929 268 A HA -0.104 4.216 4.320 0.001 0.000 0.216 268 A C 2.271 179.500 177.584 -0.592 0.000 1.176 268 A CA 1.460 53.030 52.037 -0.779 0.000 0.628 268 A CB -0.531 18.240 19.000 -0.383 0.000 0.816 268 A HN 0.250 nan 8.150 nan 0.000 0.444 269 R N -0.278 120.028 120.500 -0.323 0.000 2.073 269 R HA -0.149 4.191 4.340 0.001 0.000 0.234 269 R C 2.422 178.592 176.300 -0.216 0.000 1.134 269 R CA 1.631 57.600 56.100 -0.219 0.000 0.952 269 R CB -0.361 29.847 30.300 -0.152 0.000 0.850 269 R HN 0.524 nan 8.270 nan 0.000 0.433 270 R N 0.405 120.770 120.500 -0.225 0.000 2.094 270 R HA -0.168 4.172 4.340 0.001 0.000 0.239 270 R C 2.264 178.456 176.300 -0.179 0.000 1.137 270 R CA 2.128 58.125 56.100 -0.173 0.000 0.943 270 R CB -0.107 30.101 30.300 -0.154 0.000 0.850 270 R HN 0.297 nan 8.270 nan 0.000 0.433 271 R N -0.417 119.904 120.500 -0.299 0.000 2.093 271 R HA 0.046 4.387 4.340 0.001 0.000 0.224 271 R C 2.398 178.660 176.300 -0.063 0.000 1.101 271 R CA 0.904 56.881 56.100 -0.205 0.000 0.979 271 R CB -0.276 29.855 30.300 -0.282 0.000 0.877 271 R HN 0.243 nan 8.270 nan 0.000 0.441 272 A N 1.172 123.892 122.820 -0.167 0.000 1.883 272 A HA -0.140 4.181 4.320 0.001 0.000 0.217 272 A C 2.372 179.972 177.584 0.025 0.000 1.186 272 A CA 1.622 53.714 52.037 0.092 0.000 0.624 272 A CB -0.626 18.406 19.000 0.052 0.000 0.822 272 A HN 0.107 nan 8.150 nan 0.000 0.444 273 V N -0.414 119.477 119.914 -0.038 0.000 2.358 273 V HA -0.186 3.934 4.120 0.001 0.000 0.246 273 V C 2.992 179.072 176.094 -0.022 0.000 1.047 273 V CA 1.897 64.177 62.300 -0.034 0.000 1.035 273 V CB -1.174 30.620 31.823 -0.049 0.000 0.658 273 V HN 0.621 nan 8.190 nan 0.000 0.452 274 A N -0.156 122.651 122.820 -0.021 0.000 1.897 274 A HA -0.139 4.181 4.320 0.001 0.000 0.215 274 A C 2.035 179.623 177.584 0.007 0.000 1.181 274 A CA 1.476 53.506 52.037 -0.011 0.000 0.620 274 A CB -0.282 18.709 19.000 -0.016 0.000 0.821 274 A HN 0.613 nan 8.150 nan 0.000 0.443 275 E N -0.203 120.018 120.200 0.034 0.000 2.474 275 E HA 0.062 4.412 4.350 0.001 0.000 0.195 275 E C -0.527 176.098 176.600 0.040 0.000 1.039 275 E CA -0.308 56.120 56.400 0.047 0.000 0.881 275 E CB 0.115 29.868 29.700 0.088 0.000 0.970 275 E HN 0.427 nan 8.360 nan 0.000 0.486 276 N N 2.462 121.182 118.700 0.032 0.000 2.667 276 N HA -0.219 4.521 4.740 0.001 0.000 0.263 276 N C -0.848 174.683 175.510 0.034 0.000 1.038 276 N CA 1.047 54.108 53.050 0.017 0.000 0.749 276 N CB -0.895 37.586 38.487 -0.010 0.000 0.892 276 N HN 0.433 nan 8.380 nan 0.000 0.546 277 Q N 0.033 119.877 119.800 0.073 0.000 2.345 277 Q HA 0.519 4.859 4.340 0.001 0.000 0.275 277 Q C -2.999 173.030 176.000 0.049 0.000 1.063 277 Q CA -1.587 54.240 55.803 0.039 0.000 0.819 277 Q CB 3.059 31.816 28.738 0.032 0.000 1.356 277 Q HN -0.036 nan 8.270 nan 0.000 0.418 278 P HA 0.335 nan 4.420 nan 0.000 0.281 278 P C -1.234 175.905 177.300 -0.269 0.000 1.249 278 P CA -0.160 62.894 63.100 -0.077 0.000 0.810 278 P CB 0.669 32.352 31.700 -0.027 0.000 1.008 279 F N 0.628 120.530 119.950 -0.080 0.000 2.576 279 F HA 0.461 4.988 4.527 0.001 0.000 0.313 279 F C -0.125 175.666 175.800 -0.015 0.000 1.078 279 F CA -0.940 57.029 58.000 -0.051 0.000 0.921 279 F CB 1.875 40.832 39.000 -0.071 0.000 1.232 279 F HN 0.050 nan 8.300 nan 0.000 0.459 280 L N 4.552 125.816 121.223 0.068 0.000 2.349 280 L HA 0.673 5.014 4.340 0.001 0.000 0.278 280 L C -1.326 175.519 176.870 -0.043 0.000 0.996 280 L CA -0.389 54.457 54.840 0.009 0.000 0.825 280 L CB 0.989 42.963 42.059 -0.141 0.000 1.243 280 L HN 0.482 nan 8.230 nan 0.000 0.412 281 I N 4.627 125.120 120.570 -0.129 0.000 2.382 281 I HA 0.384 4.555 4.170 0.001 0.000 0.286 281 I C -0.378 175.459 176.117 -0.466 0.000 1.002 281 I CA -0.447 60.678 61.300 -0.292 0.000 1.135 281 I CB 1.764 39.512 38.000 -0.420 0.000 1.288 281 I HN 0.639 nan 8.210 nan 0.000 0.448 282 E N 6.251 126.262 120.200 -0.314 0.000 2.113 282 E HA 0.627 4.977 4.350 0.001 0.000 0.273 282 E C -1.010 175.438 176.600 -0.254 0.000 0.924 282 E CA -0.707 55.522 56.400 -0.284 0.000 0.764 282 E CB 1.437 31.047 29.700 -0.150 0.000 1.104 282 E HN 0.709 nan 8.360 nan 0.000 0.406 283 A N 6.248 128.894 122.820 -0.291 0.000 2.249 283 A HA 0.434 4.755 4.320 0.001 0.000 0.314 283 A C -0.296 177.270 177.584 -0.030 0.000 1.290 283 A CA -0.771 51.194 52.037 -0.120 0.000 0.893 283 A CB 0.508 19.497 19.000 -0.019 0.000 1.165 283 A HN 0.636 nan 8.150 nan 0.000 0.530 284 M N 2.309 121.910 119.600 0.001 0.000 2.162 284 M HA 0.423 4.903 4.480 0.001 0.000 0.356 284 M C 0.498 176.795 176.300 -0.004 0.000 1.303 284 M CA 0.484 55.790 55.300 0.010 0.000 1.116 284 M CB 0.203 32.831 32.600 0.047 0.000 1.632 284 M HN 0.797 nan 8.290 nan 0.000 0.469 285 T N 1.926 116.440 114.554 -0.066 0.000 2.618 285 T HA 0.644 4.994 4.350 0.001 0.000 0.293 285 T C -2.189 172.345 174.700 -0.277 0.000 1.093 285 T CA -0.400 61.624 62.100 -0.127 0.000 1.061 285 T CB 1.455 70.289 68.868 -0.057 0.000 1.498 285 T HN 0.559 nan 8.240 nan 0.000 0.494 286 Y N 1.142 121.174 120.300 -0.447 0.000 2.396 286 Y HA 0.595 5.146 4.550 0.001 0.000 0.332 286 Y C -0.372 175.397 175.900 -0.218 0.000 1.034 286 Y CA -0.900 56.879 58.100 -0.535 0.000 1.057 286 Y CB 1.320 38.977 38.460 -1.338 0.000 1.220 286 Y HN 0.673 nan 8.280 nan 0.000 0.440 287 R N 6.990 127.062 120.500 -0.713 0.000 2.357 287 R HA 0.172 4.513 4.340 0.001 0.000 0.330 287 R C 0.271 176.425 176.300 -0.243 0.000 1.102 287 R CA 0.072 55.958 56.100 -0.357 0.000 0.974 287 R CB -0.144 30.016 30.300 -0.233 0.000 1.002 287 R HN 0.873 nan 8.270 nan 0.000 0.463 288 I N 3.027 123.632 120.570 0.058 0.000 2.113 288 I HA -0.099 4.072 4.170 0.001 0.000 0.238 288 I C 1.538 177.710 176.117 0.092 0.000 1.070 288 I CA 1.495 62.917 61.300 0.204 0.000 1.332 288 I CB -1.324 36.814 38.000 0.230 0.000 1.044 288 I HN 0.711 nan 8.210 nan 0.000 0.402 289 G N 0.067 108.936 108.800 0.115 0.000 2.543 289 G HA2 0.217 4.177 3.960 0.001 0.000 0.290 289 G HA3 0.217 4.177 3.960 0.001 0.000 0.290 289 G C -0.057 174.764 174.900 -0.132 0.000 1.310 289 G CA -0.397 44.698 45.100 -0.008 0.000 1.025 289 G HN 0.253 nan 8.290 nan 0.000 0.502 290 H N -1.196 117.881 119.070 0.011 0.000 2.822 290 H HA -0.016 4.540 4.556 0.001 0.000 0.373 290 H C 1.323 176.673 175.328 0.036 0.000 1.223 290 H CA 0.820 56.892 56.048 0.040 0.000 1.436 290 H CB 0.697 30.500 29.762 0.069 0.000 1.439 290 H HN 0.764 nan 8.280 nan 0.000 0.618 291 H N 0.849 120.021 119.070 0.169 0.000 2.353 291 H HA -0.111 4.446 4.556 0.001 0.000 0.300 291 H C 0.405 175.727 175.328 -0.011 0.000 1.090 291 H CA 1.580 57.674 56.048 0.076 0.000 1.327 291 H CB 0.460 30.282 29.762 0.100 0.000 1.383 291 H HN 0.584 nan 8.280 nan 0.000 0.508 292 S N -3.083 112.587 115.700 -0.051 0.000 2.755 292 S HA 0.132 4.602 4.470 0.001 0.000 0.286 292 S C 0.868 175.468 174.600 -0.001 0.000 1.207 292 S CA -0.183 57.891 58.200 -0.209 0.000 0.892 292 S CB 0.649 63.724 63.200 -0.208 0.000 1.240 292 S HN 0.304 nan 8.310 nan 0.000 0.525 293 T N -0.681 113.793 114.554 -0.132 0.000 3.129 293 T HA 0.191 4.542 4.350 0.001 0.000 0.251 293 T C 1.300 176.009 174.700 0.015 0.000 1.117 293 T CA 0.805 62.880 62.100 -0.040 0.000 1.034 293 T CB -0.526 68.230 68.868 -0.186 0.000 0.968 293 T HN 1.013 nan 8.240 nan 0.000 0.526 294 S N 0.265 116.026 115.700 0.100 0.000 2.568 294 S HA 0.287 4.758 4.470 0.001 0.000 0.232 294 S C -0.295 174.374 174.600 0.115 0.000 0.975 294 S CA -0.655 57.619 58.200 0.124 0.000 0.949 294 S CB -0.282 63.036 63.200 0.197 0.000 0.829 294 S HN 0.579 nan 8.310 nan 0.000 0.479 295 D N 0.683 121.150 120.400 0.112 0.000 2.646 295 D HA 0.382 5.023 4.640 0.001 0.000 0.245 295 D C -1.756 174.565 176.300 0.035 0.000 1.099 295 D CA -0.366 53.718 54.000 0.141 0.000 0.849 295 D CB 1.787 42.751 40.800 0.274 0.000 1.448 295 D HN -0.043 nan 8.370 nan 0.000 0.489 296 D N 2.137 122.564 120.400 0.045 0.000 2.493 296 D HA 0.097 4.738 4.640 0.001 0.000 0.235 296 D C 0.945 177.259 176.300 0.023 0.000 1.117 296 D CA -0.371 53.606 54.000 -0.037 0.000 0.930 296 D CB 0.630 41.406 40.800 -0.040 0.000 1.010 296 D HN 0.325 nan 8.370 nan 0.000 0.514 297 S N 1.339 117.138 115.700 0.165 0.000 2.484 297 S HA -0.218 4.253 4.470 0.001 0.000 0.250 297 S C 1.344 175.535 174.600 -0.681 0.000 0.995 297 S CA 0.981 58.982 58.200 -0.333 0.000 0.967 297 S CB -0.485 62.675 63.200 -0.065 0.000 0.752 297 S HN 0.338 nan 8.310 nan 0.000 0.517 298 S N -0.050 115.489 115.700 -0.269 0.000 2.849 298 S HA 0.729 5.199 4.470 0.001 0.000 0.244 298 S C 0.699 175.180 174.600 -0.199 0.000 1.297 298 S CA -0.243 57.828 58.200 -0.215 0.000 1.241 298 S CB 0.223 63.389 63.200 -0.056 0.000 0.958 298 S HN 0.695 nan 8.310 nan 0.000 0.489 299 A N 0.895 123.510 122.820 -0.343 0.000 2.340 299 A HA 0.422 4.743 4.320 0.001 0.000 0.213 299 A C 0.780 178.361 177.584 -0.006 0.000 1.299 299 A CA -0.098 51.876 52.037 -0.104 0.000 0.994 299 A CB 0.065 19.081 19.000 0.026 0.000 1.132 299 A HN 0.887 nan 8.150 nan 0.000 0.519 300 Y N -0.517 119.800 120.300 0.030 0.000 2.767 300 Y HA 0.593 5.143 4.550 0.001 0.000 0.254 300 Y C 0.063 175.997 175.900 0.057 0.000 1.133 300 Y CA -0.522 57.606 58.100 0.046 0.000 1.225 300 Y CB -0.224 38.267 38.460 0.051 0.000 1.312 300 Y HN 0.338 nan 8.280 nan 0.000 0.560 308 Y N 0.541 120.768 120.300 -0.122 0.000 2.220 308 Y HA -0.010 4.540 4.550 0.001 0.000 0.291 308 Y C 1.532 177.234 175.900 -0.331 0.000 1.129 308 Y CA 1.662 59.595 58.100 -0.279 0.000 1.161 308 Y CB -0.195 37.989 38.460 -0.460 0.000 0.997 308 Y HN 0.058 nan 8.280 nan 0.000 0.522 309 W N 0.366 121.515 121.300 -0.252 0.000 2.678 309 W HA 0.012 4.672 4.660 0.001 0.000 0.256 309 W C 1.826 178.286 176.519 -0.099 0.000 1.280 309 W CA 1.105 58.304 57.345 -0.243 0.000 1.345 309 W CB -0.160 29.194 29.460 -0.178 0.000 1.118 309 W HN 0.190 nan 8.180 nan 0.000 0.629 310 D N -0.379 120.099 120.400 0.129 0.000 2.301 310 D HA -0.045 4.596 4.640 0.001 0.000 0.206 310 D C 1.760 178.097 176.300 0.062 0.000 0.979 310 D CA 1.067 55.178 54.000 0.184 0.000 0.874 310 D CB 0.237 41.107 40.800 0.117 0.000 0.968 310 D HN -0.047 nan 8.370 nan 0.000 0.510 311 K N -0.775 119.592 120.400 -0.054 0.000 2.370 311 K HA 0.219 4.539 4.320 0.001 0.000 0.194 311 K C 1.200 177.720 176.600 -0.133 0.000 1.070 311 K CA 0.211 56.451 56.287 -0.079 0.000 0.998 311 K CB 0.716 33.173 32.500 -0.071 0.000 0.911 311 K HN 0.086 nan 8.250 nan 0.000 0.533 312 Q N 0.029 119.641 119.800 -0.313 0.000 2.164 312 Q HA 0.062 4.403 4.340 0.001 0.000 0.226 312 Q C -0.846 174.903 176.000 -0.419 0.000 0.813 312 Q CA 0.205 55.774 55.803 -0.391 0.000 0.978 312 Q CB 1.106 29.521 28.738 -0.539 0.000 1.149 312 Q HN 0.025 nan 8.270 nan 0.000 0.489 313 D N 0.353 120.567 120.400 -0.310 0.000 3.449 313 D HA 0.030 4.670 4.640 0.001 0.000 0.262 313 D C -1.573 174.799 176.300 0.120 0.000 1.343 313 D CA -0.126 53.806 54.000 -0.112 0.000 0.787 313 D CB 0.231 40.871 40.800 -0.266 0.000 1.412 313 D HN 0.048 nan 8.370 nan 0.000 0.652 314 H N 1.321 120.415 119.070 0.041 0.000 2.466 314 H HA 0.338 4.895 4.556 0.001 0.000 0.338 314 H C -1.787 173.573 175.328 0.054 0.000 1.091 314 H CA -2.001 54.089 56.048 0.070 0.000 1.207 314 H CB 2.309 32.092 29.762 0.034 0.000 1.466 314 H HN 0.048 nan 8.280 nan 0.000 0.493 315 P HA -0.157 nan 4.420 nan 0.000 0.216 315 P C 1.651 179.070 177.300 0.198 0.000 1.153 315 P CA 1.110 64.267 63.100 0.094 0.000 0.858 315 P CB 0.729 32.411 31.700 -0.030 0.000 0.789 316 I N 0.002 120.821 120.570 0.415 0.000 2.202 316 I HA -0.204 3.967 4.170 0.001 0.000 0.242 316 I C 2.876 179.083 176.117 0.150 0.000 1.091 316 I CA 1.771 63.190 61.300 0.198 0.000 1.368 316 I CB -0.721 37.303 38.000 0.039 0.000 1.058 316 I HN 0.056 nan 8.210 nan 0.000 0.410 317 S N 0.638 116.383 115.700 0.076 0.000 2.368 317 S HA -0.227 4.244 4.470 0.001 0.000 0.225 317 S C 2.267 176.794 174.600 -0.122 0.000 1.030 317 S CA 1.372 59.534 58.200 -0.064 0.000 0.999 317 S CB -0.248 62.944 63.200 -0.013 0.000 0.844 317 S HN 0.297 nan 8.310 nan 0.000 0.459 318 R N -0.283 120.260 120.500 0.073 0.000 2.092 318 R HA 0.012 4.353 4.340 0.001 0.000 0.231 318 R C 2.267 178.616 176.300 0.081 0.000 1.119 318 R CA 1.347 57.526 56.100 0.131 0.000 0.970 318 R CB -0.407 29.965 30.300 0.119 0.000 0.864 318 R HN 0.455 nan 8.270 nan 0.000 0.440 319 L N 1.117 122.363 121.223 0.038 0.000 2.141 319 L HA -0.089 4.252 4.340 0.001 0.000 0.209 319 L C 2.300 179.163 176.870 -0.012 0.000 1.094 319 L CA 1.564 56.421 54.840 0.028 0.000 0.763 319 L CB -0.505 41.575 42.059 0.035 0.000 0.908 319 L HN 0.041 nan 8.230 nan 0.000 0.437 320 R N -1.535 118.898 120.500 -0.111 0.000 2.080 320 R HA -0.197 4.144 4.340 0.001 0.000 0.236 320 R C 2.352 178.548 176.300 -0.173 0.000 1.137 320 R CA 1.692 57.606 56.100 -0.309 0.000 0.943 320 R CB -0.334 29.820 30.300 -0.244 0.000 0.846 320 R HN 0.493 nan 8.270 nan 0.000 0.431 321 H N -0.996 118.094 119.070 0.034 0.000 2.387 321 H HA -0.196 4.361 4.556 0.001 0.000 0.299 321 H C 1.824 177.160 175.328 0.013 0.000 1.099 321 H CA 1.714 57.779 56.048 0.028 0.000 1.315 321 H CB -0.695 29.093 29.762 0.043 0.000 1.380 321 H HN 0.360 nan 8.280 nan 0.000 0.513 322 Y N 1.656 122.003 120.300 0.077 0.000 2.128 322 Y HA -0.198 4.352 4.550 0.001 0.000 0.284 322 Y C 2.496 178.372 175.900 -0.039 0.000 1.154 322 Y CA 1.186 59.311 58.100 0.041 0.000 1.149 322 Y CB -0.616 37.909 38.460 0.108 0.000 0.976 322 Y HN 0.017 nan 8.280 nan 0.000 0.505 323 L N -0.639 120.528 121.223 -0.093 0.000 2.046 323 L HA -0.254 4.087 4.340 0.001 0.000 0.208 323 L C 2.485 179.279 176.870 -0.125 0.000 1.077 323 L CA 1.319 56.099 54.840 -0.100 0.000 0.747 323 L CB -0.790 41.250 42.059 -0.032 0.000 0.896 323 L HN 0.282 nan 8.230 nan 0.000 0.432 324 L N -0.140 121.051 121.223 -0.052 0.000 1.989 324 L HA -0.238 4.103 4.340 0.001 0.000 0.211 324 L C 2.917 179.711 176.870 -0.127 0.000 1.071 324 L CA 1.781 56.610 54.840 -0.019 0.000 0.749 324 L CB -0.809 41.278 42.059 0.047 0.000 0.890 324 L HN 0.411 nan 8.230 nan 0.000 0.431 325 S N -1.055 114.524 115.700 -0.201 0.000 2.440 325 S HA -0.203 4.267 4.470 0.001 0.000 0.238 325 S C 1.806 176.178 174.600 -0.380 0.000 1.010 325 S CA 0.931 58.981 58.200 -0.249 0.000 0.972 325 S CB -0.244 62.808 63.200 -0.245 0.000 0.774 325 S HN 0.430 nan 8.310 nan 0.000 0.501 326 Q N 0.483 119.917 119.800 -0.609 0.000 2.392 326 Q HA 0.275 4.615 4.340 0.001 0.000 0.203 326 Q C 1.492 177.182 176.000 -0.517 0.000 0.917 326 Q CA 0.671 55.962 55.803 -0.853 0.000 0.939 326 Q CB -0.091 27.528 28.738 -1.865 0.000 1.063 326 Q HN 0.812 nan 8.270 nan 0.000 0.516 327 G N 0.264 108.932 108.800 -0.219 0.000 2.147 327 G HA2 -0.199 3.761 3.960 0.001 0.000 0.244 327 G HA3 -0.199 3.761 3.960 0.001 0.000 0.244 327 G C 0.176 175.228 174.900 0.253 0.000 1.005 327 G CA 0.357 45.465 45.100 0.014 0.000 0.713 327 G HN 0.303 nan 8.290 nan 0.000 0.515 328 W N -0.922 120.385 121.300 0.011 0.000 3.197 328 W HA 0.526 5.186 4.660 0.001 0.000 0.274 328 W C 1.118 177.767 176.519 0.217 0.000 1.297 328 W CA -0.872 56.518 57.345 0.075 0.000 1.662 328 W CB -0.120 29.372 29.460 0.052 0.000 1.106 328 W HN 0.356 nan 8.180 nan 0.000 0.663 329 W N 2.029 123.385 121.300 0.092 0.000 3.213 329 W HA 0.296 4.956 4.660 0.001 0.000 0.318 329 W C -1.593 174.922 176.519 -0.007 0.000 1.248 329 W CA -0.681 56.666 57.345 0.003 0.000 1.187 329 W CB 1.822 31.220 29.460 -0.103 0.000 1.403 329 W HN -0.162 nan 8.180 nan 0.000 0.556 330 D N 0.242 120.413 120.400 -0.381 0.000 2.579 330 D HA 0.133 4.773 4.640 0.001 0.000 0.257 330 D C 0.377 176.492 176.300 -0.308 0.000 1.176 330 D CA -0.538 53.325 54.000 -0.229 0.000 0.914 330 D CB 1.127 41.829 40.800 -0.163 0.000 1.431 330 D HN 0.469 nan 8.370 nan 0.000 0.454 331 E N -0.238 119.887 120.200 -0.126 0.000 2.171 331 E HA -0.295 4.056 4.350 0.001 0.000 0.197 331 E C 1.277 177.810 176.600 -0.112 0.000 0.997 331 E CA 1.398 57.756 56.400 -0.071 0.000 0.810 331 E CB 0.233 29.919 29.700 -0.023 0.000 0.738 331 E HN 0.631 nan 8.360 nan 0.000 0.467 332 E N 0.152 120.260 120.200 -0.154 0.000 2.047 332 E HA -0.214 4.136 4.350 0.001 0.000 0.191 332 E C 2.134 178.609 176.600 -0.209 0.000 0.987 332 E CA 1.041 57.358 56.400 -0.140 0.000 0.799 332 E CB 0.058 29.686 29.700 -0.120 0.000 0.752 332 E HN 0.283 nan 8.360 nan 0.000 0.449 333 Q N 0.041 119.586 119.800 -0.424 0.000 2.124 333 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 333 Q C 2.019 177.704 176.000 -0.525 0.000 0.977 333 Q CA 1.565 56.963 55.803 -0.676 0.000 0.850 333 Q CB -0.029 27.907 28.738 -1.337 0.000 0.901 333 Q HN 0.222 nan 8.270 nan 0.000 0.429 334 E N 1.203 121.172 120.200 -0.384 0.000 2.077 334 E HA -0.184 4.166 4.350 0.001 0.000 0.193 334 E C 1.552 178.298 176.600 0.243 0.000 0.989 334 E CA 1.430 57.995 56.400 0.276 0.000 0.800 334 E CB 0.137 30.023 29.700 0.311 0.000 0.746 334 E HN 0.154 nan 8.360 nan 0.000 0.452 335 K N -0.146 120.301 120.400 0.078 0.000 2.026 335 K HA -0.070 4.251 4.320 0.001 0.000 0.208 335 K C 2.226 178.870 176.600 0.074 0.000 1.048 335 K CA 1.098 57.423 56.287 0.063 0.000 0.929 335 K CB -0.242 32.266 32.500 0.014 0.000 0.713 335 K HN 0.208 nan 8.250 nan 0.000 0.439 336 A N 1.461 124.321 122.820 0.067 0.000 1.902 336 A HA -0.195 4.125 4.320 0.001 0.000 0.217 336 A C 1.935 179.642 177.584 0.206 0.000 1.181 336 A CA 1.134 53.227 52.037 0.094 0.000 0.623 336 A CB -0.980 18.057 19.000 0.061 0.000 0.818 336 A HN 0.652 nan 8.150 nan 0.000 0.443 337 W N 0.658 122.028 121.300 0.117 0.000 2.388 337 W HA -0.163 4.498 4.660 0.001 0.000 0.294 337 W C 2.242 178.854 176.519 0.155 0.000 1.212 337 W CA 1.346 58.821 57.345 0.217 0.000 1.271 337 W CB -0.161 29.598 29.460 0.498 0.000 1.126 337 W HN 0.311 nan 8.180 nan 0.000 0.535 338 R N 0.460 120.969 120.500 0.014 0.000 2.091 338 R HA -0.203 4.138 4.340 0.001 0.000 0.238 338 R C 2.422 178.608 176.300 -0.189 0.000 1.136 338 R CA 1.871 57.881 56.100 -0.150 0.000 0.959 338 R CB -0.612 29.684 30.300 -0.006 0.000 0.856 338 R HN 0.100 nan 8.270 nan 0.000 0.437 339 K N 0.933 121.278 120.400 -0.091 0.000 2.057 339 K HA -0.211 4.109 4.320 0.001 0.000 0.206 339 K C 2.106 178.636 176.600 -0.117 0.000 1.050 339 K CA 1.500 57.738 56.287 -0.082 0.000 0.935 339 K CB 0.021 32.504 32.500 -0.028 0.000 0.715 339 K HN 0.166 nan 8.250 nan 0.000 0.439 340 Q N 0.121 119.851 119.800 -0.116 0.000 2.119 340 Q HA -0.094 4.247 4.340 0.001 0.000 0.201 340 Q C 1.931 177.762 176.000 -0.282 0.000 0.972 340 Q CA 1.393 57.129 55.803 -0.112 0.000 0.847 340 Q CB 0.109 28.878 28.738 0.051 0.000 0.903 340 Q HN 0.249 nan 8.270 nan 0.000 0.433 341 S N 0.467 115.808 115.700 -0.600 0.000 2.353 341 S HA -0.195 4.275 4.470 0.001 0.000 0.222 341 S C 1.802 176.202 174.600 -0.333 0.000 1.035 341 S CA 1.458 59.247 58.200 -0.684 0.000 1.025 341 S CB -0.310 62.339 63.200 -0.919 0.000 0.902 341 S HN 0.403 nan 8.310 nan 0.000 0.440 342 R N 1.190 121.528 120.500 -0.270 0.000 2.083 342 R HA -0.103 4.237 4.340 0.001 0.000 0.237 342 R C 2.518 178.744 176.300 -0.123 0.000 1.137 342 R CA 1.605 57.602 56.100 -0.172 0.000 0.951 342 R CB -0.248 29.967 30.300 -0.142 0.000 0.851 342 R HN 0.313 nan 8.270 nan 0.000 0.434 343 R N 0.836 121.270 120.500 -0.110 0.000 2.070 343 R HA -0.154 4.186 4.340 0.001 0.000 0.233 343 R C 2.021 178.292 176.300 -0.049 0.000 1.137 343 R CA 2.046 58.107 56.100 -0.064 0.000 0.945 343 R CB -0.113 30.159 30.300 -0.047 0.000 0.845 343 R HN 0.188 nan 8.270 nan 0.000 0.430 344 K N -0.100 120.262 120.400 -0.064 0.000 2.074 344 K HA -0.128 4.193 4.320 0.001 0.000 0.209 344 K C 2.048 178.637 176.600 -0.018 0.000 1.048 344 K CA 1.813 58.081 56.287 -0.032 0.000 0.926 344 K CB -0.134 32.347 32.500 -0.031 0.000 0.713 344 K HN 0.059 nan 8.250 nan 0.000 0.444 345 V N 1.135 121.022 119.914 -0.045 0.000 2.358 345 V HA -0.227 3.893 4.120 0.001 0.000 0.246 345 V C 2.240 178.351 176.094 0.028 0.000 1.047 345 V CA 1.408 63.699 62.300 -0.015 0.000 1.035 345 V CB -0.326 31.458 31.823 -0.066 0.000 0.658 345 V HN 0.349 nan 8.190 nan 0.000 0.452 346 M N -0.585 119.011 119.600 -0.006 0.000 2.296 346 M HA -0.103 4.378 4.480 0.001 0.000 0.265 346 M C 2.078 178.434 176.300 0.093 0.000 1.064 346 M CA 1.309 56.632 55.300 0.038 0.000 1.109 346 M CB -1.112 31.478 32.600 -0.016 0.000 1.396 346 M HN 0.458 nan 8.290 nan 0.000 0.430 347 E N 0.034 120.261 120.200 0.044 0.000 2.047 347 E HA -0.098 4.253 4.350 0.001 0.000 0.191 347 E C 2.087 178.706 176.600 0.031 0.000 0.987 347 E CA 1.232 57.650 56.400 0.029 0.000 0.799 347 E CB -0.042 29.663 29.700 0.009 0.000 0.752 347 E HN 0.479 nan 8.360 nan 0.000 0.449 348 A N 0.955 123.803 122.820 0.046 0.000 1.898 348 A HA -0.183 4.137 4.320 0.001 0.000 0.216 348 A C 1.963 179.569 177.584 0.037 0.000 1.181 348 A CA 0.998 53.055 52.037 0.034 0.000 0.620 348 A CB -0.720 18.314 19.000 0.056 0.000 0.819 348 A HN 0.322 nan 8.150 nan 0.000 0.442 349 F N 1.131 121.050 119.950 -0.052 0.000 2.069 349 F HA -0.199 4.329 4.527 0.001 0.000 0.298 349 F C 2.218 177.926 175.800 -0.152 0.000 1.113 349 F CA 2.373 60.330 58.000 -0.071 0.000 1.214 349 F CB -0.298 38.685 39.000 -0.029 0.000 0.978 349 F HN 0.376 nan 8.300 nan 0.000 0.474 350 E N -0.439 119.741 120.200 -0.033 0.000 2.106 350 E HA -0.282 4.068 4.350 0.001 0.000 0.192 350 E C 2.168 178.640 176.600 -0.213 0.000 0.984 350 E CA 1.203 57.522 56.400 -0.135 0.000 0.806 350 E CB -0.407 29.297 29.700 0.007 0.000 0.750 350 E HN 0.615 nan 8.360 nan 0.000 0.458 351 Q N 0.948 120.652 119.800 -0.160 0.000 2.079 351 Q HA -0.162 4.179 4.340 0.001 0.000 0.200 351 Q C 2.163 178.014 176.000 -0.248 0.000 0.974 351 Q CA 1.388 57.096 55.803 -0.158 0.000 0.840 351 Q CB -0.123 28.554 28.738 -0.102 0.000 0.898 351 Q HN 0.235 nan 8.270 nan 0.000 0.430 352 A N 1.250 123.863 122.820 -0.345 0.000 1.877 352 A HA -0.208 4.113 4.320 0.001 0.000 0.216 352 A C 1.852 178.982 177.584 -0.756 0.000 1.186 352 A CA 1.619 53.364 52.037 -0.486 0.000 0.620 352 A CB -0.582 18.114 19.000 -0.508 0.000 0.822 352 A HN 0.543 nan 8.150 nan 0.000 0.443 353 E N -0.522 119.087 120.200 -0.985 0.000 2.204 353 E HA -0.170 4.181 4.350 0.001 0.000 0.195 353 E C 2.107 178.477 176.600 -0.383 0.000 0.990 353 E CA 0.975 56.878 56.400 -0.828 0.000 0.821 353 E CB -0.147 29.138 29.700 -0.692 0.000 0.750 353 E HN 0.573 nan 8.360 nan 0.000 0.477 354 R N 0.827 121.146 120.500 -0.302 0.000 2.240 354 R HA 0.071 4.412 4.340 0.001 0.000 0.203 354 R C 0.622 176.834 176.300 -0.147 0.000 1.011 354 R CA 0.238 56.231 56.100 -0.180 0.000 1.007 354 R CB 0.170 30.384 30.300 -0.143 0.000 0.911 354 R HN -0.052 nan 8.270 nan 0.000 0.468 355 K N 2.046 122.346 120.400 -0.167 0.000 2.295 355 K HA 0.131 4.451 4.320 0.001 0.000 0.270 355 K C -2.153 174.384 176.600 -0.105 0.000 1.011 355 K CA -1.521 54.695 56.287 -0.118 0.000 0.953 355 K CB 0.402 32.836 32.500 -0.110 0.000 0.956 355 K HN -0.079 nan 8.250 nan 0.000 0.477 356 P HA 0.117 nan 4.420 nan 0.000 0.276 356 P C -0.944 176.277 177.300 -0.131 0.000 1.261 356 P CA -0.469 62.573 63.100 -0.098 0.000 0.800 356 P CB 0.733 32.398 31.700 -0.059 0.000 1.066 357 K N 0.599 120.835 120.400 -0.272 0.000 2.107 357 K HA 0.423 4.743 4.320 0.001 0.000 0.251 357 K C -2.128 174.405 176.600 -0.112 0.000 1.012 357 K CA -2.275 53.810 56.287 -0.337 0.000 0.920 357 K CB -1.075 30.852 32.500 -0.955 0.000 1.033 357 K HN 0.311 nan 8.250 nan 0.000 0.478 358 P HA -0.042 nan 4.420 nan 0.000 0.270 358 P C -0.154 177.309 177.300 0.271 0.000 1.227 358 P CA -0.246 62.934 63.100 0.133 0.000 0.788 358 P CB 0.353 32.129 31.700 0.127 0.000 0.926 359 N N 1.924 120.742 118.700 0.197 0.000 2.468 359 N HA 0.014 4.754 4.740 0.001 0.000 0.265 359 N C -1.588 174.034 175.510 0.188 0.000 1.199 359 N CA -1.419 51.749 53.050 0.196 0.000 0.928 359 N CB -0.022 38.540 38.487 0.126 0.000 1.059 359 N HN 0.152 nan 8.380 nan 0.000 0.467 360 P HA -0.120 nan 4.420 nan 0.000 0.221 360 P C 0.643 178.014 177.300 0.120 0.000 1.141 360 P CA 0.967 64.093 63.100 0.043 0.000 0.794 360 P CB 0.289 31.931 31.700 -0.097 0.000 0.764 361 N N -0.875 117.916 118.700 0.152 0.000 2.381 361 N HA -0.058 4.682 4.740 0.001 0.000 0.182 361 N C 1.452 177.097 175.510 0.225 0.000 1.025 361 N CA 0.816 54.000 53.050 0.224 0.000 0.888 361 N CB -0.566 38.005 38.487 0.139 0.000 0.965 361 N HN 0.267 nan 8.380 nan 0.000 0.438 362 L N 0.942 122.251 121.223 0.142 0.000 2.549 362 L HA -0.013 4.327 4.340 0.001 0.000 0.229 362 L C 2.138 179.038 176.870 0.050 0.000 1.158 362 L CA 0.189 55.092 54.840 0.105 0.000 0.842 362 L CB -0.322 41.793 42.059 0.093 0.000 0.952 362 L HN 0.195 nan 8.230 nan 0.000 0.452 363 L N -1.127 120.090 121.223 -0.010 0.000 2.275 363 L HA -0.145 4.195 4.340 0.001 0.000 0.215 363 L C 1.837 178.479 176.870 -0.379 0.000 1.119 363 L CA 1.374 56.073 54.840 -0.236 0.000 0.790 363 L CB -0.034 41.779 42.059 -0.410 0.000 0.919 363 L HN 0.123 nan 8.230 nan 0.000 0.443 364 F N -0.326 119.635 119.950 0.018 0.000 2.717 364 F HA 0.147 4.674 4.527 0.001 0.000 0.295 364 F C 1.782 177.602 175.800 0.033 0.000 1.117 364 F CA 0.022 58.035 58.000 0.022 0.000 1.361 364 F CB -0.158 38.855 39.000 0.021 0.000 1.112 364 F HN 0.071 nan 8.300 nan 0.000 0.594 365 S N -0.555 115.251 115.700 0.177 0.000 2.632 365 S HA 0.195 4.666 4.470 0.001 0.000 0.267 365 S C 0.329 174.976 174.600 0.078 0.000 1.276 365 S CA -0.403 57.872 58.200 0.126 0.000 0.998 365 S CB 1.003 64.266 63.200 0.105 0.000 0.953 365 S HN 0.335 nan 8.310 nan 0.000 0.547 366 D N -1.222 119.223 120.400 0.073 0.000 2.978 366 D HA -0.146 4.494 4.640 0.001 0.000 0.205 366 D C 0.971 177.270 176.300 -0.003 0.000 1.093 366 D CA 0.988 55.014 54.000 0.042 0.000 1.006 366 D CB -1.902 38.915 40.800 0.028 0.000 1.116 366 D HN 0.325 nan 8.370 nan 0.000 0.419 367 V N -0.963 118.947 119.914 -0.006 0.000 2.295 367 V HA -0.162 3.958 4.120 0.001 0.000 0.246 367 V C 1.128 177.026 176.094 -0.327 0.000 1.049 367 V CA 1.738 63.951 62.300 -0.146 0.000 1.024 367 V CB -0.246 31.533 31.823 -0.074 0.000 0.648 367 V HN 0.218 nan 8.190 nan 0.000 0.447 368 Y N -1.777 118.545 120.300 0.037 0.000 2.659 368 Y HA 0.340 4.890 4.550 0.001 0.000 0.333 368 Y C 1.280 177.200 175.900 0.034 0.000 1.064 368 Y CA -0.706 57.413 58.100 0.032 0.000 1.141 368 Y CB 1.211 39.690 38.460 0.031 0.000 1.316 368 Y HN -0.192 nan 8.280 nan 0.000 0.509 369 Q N 0.441 120.365 119.800 0.206 0.000 1.993 369 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 369 Q C 0.385 176.455 176.000 0.116 0.000 0.984 369 Q CA 1.475 57.351 55.803 0.122 0.000 0.837 369 Q CB 0.005 28.799 28.738 0.095 0.000 0.902 369 Q HN 0.733 nan 8.270 nan 0.000 0.423 370 E N 0.357 120.627 120.200 0.117 0.000 2.322 370 E HA 0.119 4.469 4.350 0.001 0.000 0.257 370 E C -0.711 175.957 176.600 0.114 0.000 1.155 370 E CA -0.446 56.004 56.400 0.083 0.000 0.936 370 E CB 0.714 30.440 29.700 0.043 0.000 1.130 370 E HN 0.283 nan 8.360 nan 0.000 0.465 371 M N 1.407 121.057 119.600 0.083 0.000 2.101 371 M HA 0.355 4.836 4.480 0.001 0.000 0.340 371 M C -2.476 173.852 176.300 0.046 0.000 1.057 371 M CA -1.899 53.462 55.300 0.101 0.000 0.984 371 M CB 1.497 34.151 32.600 0.090 0.000 1.560 371 M HN 0.186 nan 8.290 nan 0.000 0.435 372 P HA 0.122 nan 4.420 nan 0.000 0.267 372 P C -0.141 177.153 177.300 -0.011 0.000 1.200 372 P CA -0.009 63.067 63.100 -0.040 0.000 0.772 372 P CB 0.712 32.358 31.700 -0.091 0.000 0.855 373 A N 2.487 125.291 122.820 -0.027 0.000 1.908 373 A HA -0.245 4.075 4.320 0.001 0.000 0.218 373 A C 1.950 179.523 177.584 -0.018 0.000 1.181 373 A CA 1.451 53.474 52.037 -0.023 0.000 0.627 373 A CB -0.965 18.020 19.000 -0.026 0.000 0.818 373 A HN 0.543 nan 8.150 nan 0.000 0.445 374 Q N -1.229 118.564 119.800 -0.011 0.000 2.224 374 Q HA -0.098 4.243 4.340 0.001 0.000 0.203 374 Q C 1.950 177.960 176.000 0.017 0.000 0.970 374 Q CA 1.001 56.804 55.803 0.001 0.000 0.865 374 Q CB -0.342 28.400 28.738 0.007 0.000 0.922 374 Q HN 0.585 nan 8.270 nan 0.000 0.445 375 L N 0.503 121.750 121.223 0.040 0.000 2.131 375 L HA -0.037 4.304 4.340 0.001 0.000 0.206 375 L C 2.379 179.236 176.870 -0.021 0.000 1.087 375 L CA 1.475 56.366 54.840 0.085 0.000 0.767 375 L CB -0.390 41.772 42.059 0.171 0.000 0.917 375 L HN 0.015 nan 8.230 nan 0.000 0.441 376 R N -0.443 120.028 120.500 -0.048 0.000 2.096 376 R HA -0.152 4.188 4.340 0.001 0.000 0.235 376 R C 2.161 178.361 176.300 -0.167 0.000 1.127 376 R CA 1.360 57.387 56.100 -0.123 0.000 0.968 376 R CB -0.039 30.220 30.300 -0.068 0.000 0.861 376 R HN 0.311 nan 8.270 nan 0.000 0.440 377 K N -0.019 120.319 120.400 -0.103 0.000 2.209 377 K HA -0.172 4.148 4.320 0.001 0.000 0.204 377 K C 2.144 178.667 176.600 -0.128 0.000 1.048 377 K CA 1.481 57.712 56.287 -0.094 0.000 0.940 377 K CB 0.019 32.490 32.500 -0.048 0.000 0.729 377 K HN 0.355 nan 8.250 nan 0.000 0.451 378 Q N 0.366 120.078 119.800 -0.146 0.000 2.172 378 Q HA -0.151 4.190 4.340 0.001 0.000 0.200 378 Q C 2.179 177.915 176.000 -0.441 0.000 0.964 378 Q CA 1.009 56.732 55.803 -0.134 0.000 0.855 378 Q CB 0.116 28.902 28.738 0.080 0.000 0.918 378 Q HN 0.328 nan 8.270 nan 0.000 0.444 379 Q N 0.992 120.257 119.800 -0.892 0.000 2.050 379 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 379 Q C 1.521 177.231 176.000 -0.483 0.000 0.980 379 Q CA 1.402 56.452 55.803 -1.256 0.000 0.840 379 Q CB 0.165 28.276 28.738 -1.046 0.000 0.898 379 Q HN 0.384 nan 8.270 nan 0.000 0.424 380 E N -0.155 119.868 120.200 -0.295 0.000 2.110 380 E HA -0.174 4.177 4.350 0.001 0.000 0.193 380 E C 2.042 178.581 176.600 -0.101 0.000 0.988 380 E CA 1.065 57.373 56.400 -0.153 0.000 0.804 380 E CB -0.123 29.514 29.700 -0.106 0.000 0.745 380 E HN 0.245 nan 8.360 nan 0.000 0.458 381 S N 0.906 116.547 115.700 -0.099 0.000 2.359 381 S HA -0.215 4.255 4.470 0.001 0.000 0.223 381 S C 2.026 176.630 174.600 0.007 0.000 1.039 381 S CA 1.343 59.523 58.200 -0.032 0.000 1.042 381 S CB -0.269 62.913 63.200 -0.030 0.000 0.915 381 S HN 0.240 nan 8.310 nan 0.000 0.439 382 L N 1.895 123.107 121.223 -0.019 0.000 2.042 382 L HA 0.061 4.401 4.340 0.001 0.000 0.210 382 L C 2.548 179.435 176.870 0.028 0.000 1.076 382 L CA 2.241 57.101 54.840 0.033 0.000 0.749 382 L CB -1.338 40.777 42.059 0.094 0.000 0.893 382 L HN 0.378 nan 8.230 nan 0.000 0.432 383 A N -0.531 122.277 122.820 -0.021 0.000 1.933 383 A HA -0.205 4.115 4.320 0.001 0.000 0.218 383 A C 2.424 180.006 177.584 -0.004 0.000 1.175 383 A CA 1.767 53.791 52.037 -0.022 0.000 0.628 383 A CB -0.510 18.464 19.000 -0.043 0.000 0.814 383 A HN 0.525 nan 8.150 nan 0.000 0.444 384 R N -1.876 118.632 120.500 0.014 0.000 2.073 384 R HA -0.112 4.228 4.340 0.001 0.000 0.229 384 R C 2.252 178.591 176.300 0.066 0.000 1.120 384 R CA 1.467 57.584 56.100 0.028 0.000 0.967 384 R CB -0.557 29.765 30.300 0.037 0.000 0.862 384 R HN 0.790 nan 8.270 nan 0.000 0.436 385 H N 1.126 120.214 119.070 0.030 0.000 2.352 385 H HA -0.072 4.485 4.556 0.001 0.000 0.299 385 H C 1.843 177.230 175.328 0.098 0.000 1.097 385 H CA 1.660 57.770 56.048 0.103 0.000 1.311 385 H CB -0.127 29.645 29.762 0.018 0.000 1.377 385 H HN 0.063 nan 8.280 nan 0.000 0.504 386 L N -0.161 121.029 121.223 -0.054 0.000 2.217 386 L HA -0.127 4.213 4.340 0.001 0.000 0.211 386 L C 2.539 179.357 176.870 -0.086 0.000 1.107 386 L CA 0.591 55.354 54.840 -0.129 0.000 0.783 386 L CB -0.379 41.606 42.059 -0.123 0.000 0.919 386 L HN 0.360 nan 8.230 nan 0.000 0.442 387 Q N -0.136 119.625 119.800 -0.065 0.000 2.061 387 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 387 Q C 2.199 178.131 176.000 -0.113 0.000 0.984 387 Q CA 2.257 58.020 55.803 -0.068 0.000 0.846 387 Q CB -0.429 28.278 28.738 -0.051 0.000 0.902 387 Q HN 0.462 nan 8.270 nan 0.000 0.421 388 T N -0.477 113.977 114.554 -0.168 0.000 2.852 388 T HA -0.055 4.296 4.350 0.001 0.000 0.256 388 T C 0.891 175.303 174.700 -0.479 0.000 1.038 388 T CA 0.903 62.794 62.100 -0.350 0.000 1.141 388 T CB -0.131 68.449 68.868 -0.482 0.000 0.869 388 T HN 0.261 nan 8.240 nan 0.000 0.439 389 Y N 0.690 120.885 120.300 -0.175 0.000 2.607 389 Y HA 0.429 4.980 4.550 0.001 0.000 0.266 389 Y C 2.138 178.098 175.900 0.101 0.000 1.178 389 Y CA -0.963 57.136 58.100 -0.001 0.000 1.226 389 Y CB -0.395 38.061 38.460 -0.007 0.000 1.144 389 Y HN 0.194 nan 8.280 nan 0.000 0.528 390 G N 1.238 110.084 108.800 0.076 0.000 2.503 390 G HA2 -0.380 3.581 3.960 0.001 0.000 0.221 390 G HA3 -0.380 3.581 3.960 0.001 0.000 0.221 390 G C 1.521 176.500 174.900 0.132 0.000 1.131 390 G CA 1.436 46.601 45.100 0.108 0.000 0.756 390 G HN 0.659 nan 8.290 nan 0.000 0.572 391 E N -0.256 119.909 120.200 -0.058 0.000 2.331 391 E HA -0.193 4.158 4.350 0.001 0.000 0.199 391 E C 1.521 178.011 176.600 -0.182 0.000 1.008 391 E CA 1.104 57.403 56.400 -0.167 0.000 0.843 391 E CB -0.385 29.125 29.700 -0.317 0.000 0.761 391 E HN 0.558 nan 8.360 nan 0.000 0.507 392 H N -0.969 118.202 119.070 0.169 0.000 2.539 392 H HA 0.154 4.711 4.556 0.001 0.000 0.269 392 H C -0.433 174.751 175.328 -0.240 0.000 0.980 392 H CA 0.245 56.283 56.048 -0.017 0.000 1.152 392 H CB -0.065 29.660 29.762 -0.062 0.000 1.407 392 H HN 0.194 nan 8.280 nan 0.000 0.564 393 Y N 0.981 121.357 120.300 0.128 0.000 2.509 393 Y HA 0.284 4.834 4.550 0.001 0.000 0.341 393 Y C -1.722 174.230 175.900 0.086 0.000 1.038 393 Y CA -3.182 54.970 58.100 0.087 0.000 1.089 393 Y CB 1.140 39.635 38.460 0.058 0.000 1.241 393 Y HN -0.110 nan 8.280 nan 0.000 0.468 394 P HA 0.053 nan 4.420 nan 0.000 0.249 394 P C 0.595 178.146 177.300 0.419 0.000 1.686 394 P CA 0.542 63.808 63.100 0.278 0.000 0.873 394 P CB -0.228 31.583 31.700 0.186 0.000 1.828 395 L N -0.228 121.171 121.223 0.294 0.000 2.127 395 L HA -0.164 4.177 4.340 0.001 0.000 0.211 395 L C 1.838 178.890 176.870 0.303 0.000 1.089 395 L CA 1.438 56.428 54.840 0.251 0.000 0.757 395 L CB -0.656 41.490 42.059 0.145 0.000 0.899 395 L HN 0.107 nan 8.230 nan 0.000 0.434 396 D N -0.859 119.701 120.400 0.266 0.000 2.310 396 D HA -0.152 4.488 4.640 0.001 0.000 0.212 396 D C 1.720 178.023 176.300 0.006 0.000 0.965 396 D CA 1.148 55.202 54.000 0.089 0.000 0.879 396 D CB -0.040 40.733 40.800 -0.044 0.000 0.921 396 D HN 0.499 nan 8.370 nan 0.000 0.510 397 H N -1.527 117.663 119.070 0.199 0.000 2.563 397 H HA 0.181 4.738 4.556 0.001 0.000 0.264 397 H C -0.038 175.246 175.328 -0.074 0.000 0.957 397 H CA 0.059 56.139 56.048 0.054 0.000 1.173 397 H CB 0.052 29.818 29.762 0.006 0.000 1.420 397 H HN -0.010 nan 8.280 nan 0.000 0.551 398 F N 0.644 120.683 119.950 0.148 0.000 2.458 398 F HA 0.219 4.747 4.527 0.001 0.000 0.330 398 F C 0.616 176.454 175.800 0.063 0.000 1.082 398 F CA -1.721 56.340 58.000 0.100 0.000 0.995 398 F CB 0.880 39.940 39.000 0.101 0.000 1.170 398 F HN -0.074 nan 8.300 nan 0.000 0.478 399 D N 1.924 122.446 120.400 0.203 0.000 2.400 399 D HA 0.185 4.826 4.640 0.001 0.000 0.238 399 D C -0.583 175.798 176.300 0.135 0.000 1.157 399 D CA 0.389 54.464 54.000 0.124 0.000 0.889 399 D CB 0.684 41.536 40.800 0.087 0.000 1.199 399 D HN 0.483 nan 8.370 nan 0.000 0.436 400 K N 0.000 120.452 120.400 0.087 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.330 56.287 0.071 0.000 0.838 400 K CB 0.000 32.534 32.500 0.057 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543