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 2x1h_1_B DATA FIRST_RESID 23 DATA SEQUENCE MMQKLVVTRL SPNFREAVTL SRDCPVPLPG DGDLLVRNRF VGVNASDINY DATA SEQUENCE SAGRYDPSVK PPFDIGFEGI GEVVALGLSA SARYTVGQAV AYMAPGSFAE DATA SEQUENCE YTVVPASIAT PVPSVKPEYL TLLVSGTTAY ISLKELGGLS EGKKVLVTAA DATA SEQUENCE AGGTGQFAMQ LSKKAKCHVI GTCSSDEKSA FLKSLGCDRP INYKTEPVGT DATA SEQUENCE VLKQEYPEGV DVVYESVGGA MFDLAVDALA TKGRLIVIGF ISGYQTPTGL DATA SEQUENCE SPVKAGTLPA KLLKKSASVQ GFFLNHYLSK YQAAMSHLLE MCVSGDLVCE DATA SEQUENCE VDLGDLSPEG RFTGLESIFR AVNYMYMGKN TGKIVVELP 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.318 176.300 0.031 0.000 1.140 23 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 23 M CB 0.000 32.602 32.600 0.004 0.000 1.302 24 M N -0.801 118.834 119.600 0.059 0.000 2.880 24 M HA 0.805 5.285 4.480 -0.000 0.000 0.269 24 M C -1.504 174.850 176.300 0.090 0.000 1.248 24 M CA -0.795 54.574 55.300 0.116 0.000 0.821 24 M CB 1.953 34.681 32.600 0.215 0.000 1.650 24 M HN 0.909 nan 8.290 nan 0.000 0.479 25 Q N 1.374 121.231 119.800 0.095 0.000 2.235 25 Q HA 0.690 5.030 4.340 -0.000 0.000 0.256 25 Q C -1.394 174.656 176.000 0.084 0.000 0.951 25 Q CA -0.789 55.059 55.803 0.075 0.000 0.890 25 Q CB 2.365 31.140 28.738 0.061 0.000 1.279 25 Q HN 0.663 nan 8.270 nan 0.000 0.444 26 K N 0.501 120.948 120.400 0.078 0.000 2.575 26 K HA 0.477 4.797 4.320 -0.000 0.000 0.279 26 K C -1.418 175.232 176.600 0.083 0.000 0.969 26 K CA -0.853 55.488 56.287 0.089 0.000 0.868 26 K CB 1.017 33.573 32.500 0.094 0.000 1.457 26 K HN 0.398 nan 8.250 nan 0.000 0.426 27 L N 1.733 123.016 121.223 0.100 0.000 2.395 27 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 27 L C -0.629 176.271 176.870 0.051 0.000 1.133 27 L CA -1.117 53.769 54.840 0.076 0.000 0.812 27 L CB 1.499 43.602 42.059 0.072 0.000 1.125 27 L HN 0.399 nan 8.230 nan 0.000 0.452 28 V N 2.763 122.672 119.914 -0.008 0.000 2.686 28 V HA 0.226 4.346 4.120 -0.000 0.000 0.306 28 V C -0.124 175.863 176.094 -0.179 0.000 1.065 28 V CA -0.745 61.514 62.300 -0.069 0.000 0.894 28 V CB 2.321 34.111 31.823 -0.055 0.000 1.004 28 V HN 0.391 nan 8.190 nan 0.000 0.424 29 V N 4.331 124.051 119.914 -0.323 0.000 2.421 29 V HA 0.152 4.272 4.120 -0.000 0.000 0.271 29 V C 1.393 177.197 176.094 -0.483 0.000 1.031 29 V CA 0.975 62.972 62.300 -0.505 0.000 1.032 29 V CB 0.743 31.999 31.823 -0.945 0.000 1.009 29 V HN 1.139 nan 8.190 nan 0.000 0.477 30 T N 1.179 115.553 114.554 -0.300 0.000 2.985 30 T HA 0.186 4.536 4.350 -0.000 0.000 0.254 30 T C 0.579 175.174 174.700 -0.176 0.000 1.021 30 T CA -0.096 61.877 62.100 -0.211 0.000 0.957 30 T CB 0.310 69.100 68.868 -0.130 0.000 1.047 30 T HN 0.439 nan 8.240 nan 0.000 0.511 31 R N 0.507 120.896 120.500 -0.185 0.000 2.548 31 R HA 0.612 4.952 4.340 -0.000 0.000 0.280 31 R C -1.699 174.532 176.300 -0.115 0.000 1.061 31 R CA -0.831 55.197 56.100 -0.121 0.000 0.915 31 R CB 0.698 30.949 30.300 -0.081 0.000 1.210 31 R HN 0.450 nan 8.270 nan 0.000 0.442 32 L N 3.181 124.364 121.223 -0.066 0.000 2.418 32 L HA 0.561 4.901 4.340 -0.000 0.000 0.274 32 L C 0.495 177.361 176.870 -0.006 0.000 1.135 32 L CA 0.363 55.191 54.840 -0.020 0.000 0.870 32 L CB 1.310 43.386 42.059 0.028 0.000 1.154 32 L HN 0.783 nan 8.230 nan 0.000 0.462 33 S N 3.572 119.274 115.700 0.004 0.000 2.608 33 S HA 0.390 4.859 4.470 -0.000 0.000 0.285 33 S C -2.481 172.146 174.600 0.045 0.000 1.108 33 S CA -0.790 57.421 58.200 0.020 0.000 0.858 33 S CB 1.825 65.026 63.200 0.003 0.000 1.077 33 S HN 0.278 nan 8.310 nan 0.000 0.450 34 P HA 0.121 nan 4.420 nan 0.000 0.236 34 P C -0.098 177.242 177.300 0.066 0.000 1.177 34 P CA 0.248 63.393 63.100 0.075 0.000 0.773 34 P CB -0.148 31.594 31.700 0.069 0.000 0.878 35 N N 0.213 118.948 118.700 0.059 0.000 2.439 35 N HA 0.033 4.773 4.740 -0.000 0.000 0.243 35 N C 0.496 176.083 175.510 0.129 0.000 1.088 35 N CA -0.376 52.720 53.050 0.076 0.000 0.940 35 N CB -0.141 38.377 38.487 0.052 0.000 1.180 35 N HN -0.135 nan 8.380 nan 0.000 0.505 36 F N 3.999 123.974 119.950 0.042 0.000 2.126 36 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 36 F C 2.239 178.155 175.800 0.193 0.000 1.096 36 F CA 1.303 59.356 58.000 0.088 0.000 1.255 36 F CB 0.215 39.256 39.000 0.067 0.000 0.997 36 F HN 0.428 nan 8.300 nan 0.000 0.479 37 R N 1.133 121.862 120.500 0.381 0.000 2.081 37 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 37 R C 1.979 178.329 176.300 0.084 0.000 1.131 37 R CA 1.968 58.245 56.100 0.297 0.000 0.960 37 R CB -0.800 29.603 30.300 0.172 0.000 0.856 37 R HN 0.444 nan 8.270 nan 0.000 0.436 38 E N -1.055 119.173 120.200 0.048 0.000 2.371 38 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 38 E C 1.486 178.061 176.600 -0.041 0.000 1.012 38 E CA 0.692 57.089 56.400 -0.005 0.000 0.860 38 E CB 0.181 29.883 29.700 0.003 0.000 0.811 38 E HN 0.341 nan 8.360 nan 0.000 0.502 39 A N 0.707 123.484 122.820 -0.073 0.000 1.997 39 A HA 0.111 4.431 4.320 -0.000 0.000 0.212 39 A C 1.006 178.466 177.584 -0.206 0.000 1.178 39 A CA 0.236 52.190 52.037 -0.139 0.000 0.698 39 A CB 0.591 19.504 19.000 -0.144 0.000 0.842 39 A HN 0.022 nan 8.150 nan 0.000 0.458 40 V N 0.589 120.368 119.914 -0.226 0.000 2.628 40 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 40 V C -0.419 175.690 176.094 0.026 0.000 1.045 40 V CA -0.423 61.737 62.300 -0.233 0.000 0.905 40 V CB 1.739 33.174 31.823 -0.647 0.000 0.997 40 V HN 0.262 nan 8.190 nan 0.000 0.436 41 T N 4.685 119.250 114.554 0.017 0.000 2.863 41 T HA 0.498 4.848 4.350 -0.000 0.000 0.285 41 T C -0.775 173.997 174.700 0.120 0.000 1.009 41 T CA -0.436 61.707 62.100 0.072 0.000 0.989 41 T CB 1.685 70.549 68.868 -0.007 0.000 1.004 41 T HN 0.423 nan 8.240 nan 0.000 0.455 42 L N 3.292 124.614 121.223 0.164 0.000 2.325 42 L HA 0.469 4.809 4.340 -0.000 0.000 0.284 42 L C -0.099 176.811 176.870 0.067 0.000 1.089 42 L CA 0.208 55.131 54.840 0.139 0.000 0.836 42 L CB 0.060 42.226 42.059 0.178 0.000 1.184 42 L HN 0.571 nan 8.230 nan 0.000 0.444 43 S N 5.666 121.399 115.700 0.054 0.000 2.457 43 S HA 0.445 4.915 4.470 -0.000 0.000 0.289 43 S C 0.999 175.623 174.600 0.039 0.000 1.163 43 S CA -0.586 57.634 58.200 0.034 0.000 1.078 43 S CB 1.146 64.361 63.200 0.025 0.000 0.987 43 S HN 0.652 nan 8.310 nan 0.000 0.482 44 R N 1.188 121.706 120.500 0.030 0.000 2.308 44 R HA 0.155 4.495 4.340 -0.000 0.000 0.202 44 R C -0.477 175.840 176.300 0.029 0.000 0.898 44 R CA 0.281 56.400 56.100 0.032 0.000 1.046 44 R CB 0.284 30.599 30.300 0.024 0.000 1.026 44 R HN 0.405 nan 8.270 nan 0.000 0.512 45 D N -0.019 120.394 120.400 0.023 0.000 2.957 45 D HA 0.147 4.787 4.640 -0.000 0.000 0.352 45 D C -0.986 175.325 176.300 0.017 0.000 1.352 45 D CA -0.197 53.814 54.000 0.019 0.000 0.831 45 D CB 0.379 41.185 40.800 0.011 0.000 1.147 45 D HN 0.079 nan 8.370 nan 0.000 0.467 46 C N 2.401 121.716 119.300 0.026 0.000 2.463 46 C HA 0.458 4.918 4.460 -0.000 0.000 0.380 46 C C -1.833 173.167 174.990 0.016 0.000 1.264 46 C CA -1.528 57.504 59.018 0.023 0.000 2.161 46 C CB 0.782 28.544 27.740 0.036 0.000 2.515 46 C HN 0.304 nan 8.230 nan 0.000 0.565 47 P HA 0.106 nan 4.420 nan 0.000 0.271 47 P C -0.521 176.767 177.300 -0.021 0.000 1.216 47 P CA 0.213 63.305 63.100 -0.013 0.000 0.771 47 P CB 0.407 32.099 31.700 -0.014 0.000 0.864 48 V N 6.112 125.990 119.914 -0.061 0.000 2.479 48 V HA 0.086 4.206 4.120 -0.000 0.000 0.281 48 V C -1.260 174.785 176.094 -0.082 0.000 1.031 48 V CA -0.941 61.295 62.300 -0.106 0.000 1.038 48 V CB -0.180 31.475 31.823 -0.281 0.000 0.981 48 V HN 0.625 nan 8.190 nan 0.000 0.478 49 P HA 0.283 nan 4.420 nan 0.000 0.271 49 P C -0.841 176.430 177.300 -0.049 0.000 1.218 49 P CA -0.308 62.772 63.100 -0.032 0.000 0.780 49 P CB 0.962 32.657 31.700 -0.008 0.000 0.901 50 L N 3.924 125.122 121.223 -0.042 0.000 2.309 50 L HA 0.415 4.755 4.340 -0.000 0.000 0.282 50 L C -1.783 175.066 176.870 -0.036 0.000 1.036 50 L CA -2.200 52.614 54.840 -0.043 0.000 0.806 50 L CB 1.342 43.378 42.059 -0.039 0.000 1.220 50 L HN 0.281 nan 8.230 nan 0.000 0.429 51 P HA 0.147 nan 4.420 nan 0.000 0.275 51 P C -0.095 177.187 177.300 -0.030 0.000 1.228 51 P CA -0.194 62.883 63.100 -0.038 0.000 0.786 51 P CB 1.098 32.775 31.700 -0.040 0.000 0.927 52 G N 1.020 109.803 108.800 -0.030 0.000 2.563 52 G HA2 0.024 3.984 3.960 -0.000 0.000 0.283 52 G HA3 0.024 3.984 3.960 -0.000 0.000 0.283 52 G C 0.710 175.600 174.900 -0.016 0.000 1.309 52 G CA -0.197 44.890 45.100 -0.021 0.000 1.022 52 G HN 0.469 nan 8.290 nan 0.000 0.501 53 D N -0.922 119.472 120.400 -0.010 0.000 2.158 53 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 53 D C 2.152 178.452 176.300 0.001 0.000 0.995 53 D CA 1.861 55.859 54.000 -0.003 0.000 0.846 53 D CB -0.344 40.456 40.800 -0.001 0.000 0.941 53 D HN 0.397 nan 8.370 nan 0.000 0.456 54 G N -0.781 108.016 108.800 -0.005 0.000 3.605 54 G HA2 0.143 4.103 3.960 -0.000 0.000 0.277 54 G HA3 0.143 4.103 3.960 -0.000 0.000 0.277 54 G C -0.349 174.539 174.900 -0.021 0.000 1.093 54 G CA -0.391 44.708 45.100 -0.002 0.000 0.821 54 G HN 0.087 nan 8.290 nan 0.000 0.532 55 D N 0.222 120.601 120.400 -0.035 0.000 2.269 55 D HA 0.499 5.139 4.640 -0.000 0.000 0.244 55 D C -0.124 176.125 176.300 -0.084 0.000 0.992 55 D CA -0.261 53.698 54.000 -0.069 0.000 0.894 55 D CB 2.423 43.183 40.800 -0.066 0.000 1.248 55 D HN -0.052 nan 8.370 nan 0.000 0.468 56 L N 0.971 122.110 121.223 -0.140 0.000 2.334 56 L HA 0.413 4.752 4.340 -0.000 0.000 0.275 56 L C -0.458 176.342 176.870 -0.118 0.000 1.036 56 L CA -1.092 53.660 54.840 -0.148 0.000 0.807 56 L CB 1.401 43.306 42.059 -0.258 0.000 1.231 56 L HN 0.073 nan 8.230 nan 0.000 0.438 57 L N 3.516 124.702 121.223 -0.062 0.000 2.262 57 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 57 L C -0.592 176.292 176.870 0.024 0.000 1.035 57 L CA -0.151 54.678 54.840 -0.017 0.000 0.820 57 L CB 1.415 43.479 42.059 0.009 0.000 1.204 57 L HN 0.232 nan 8.230 nan 0.000 0.424 58 V N 5.546 125.467 119.914 0.011 0.000 2.370 58 V HA 0.450 4.570 4.120 -0.000 0.000 0.283 58 V C 0.236 176.377 176.094 0.077 0.000 1.023 58 V CA -0.767 61.555 62.300 0.037 0.000 0.857 58 V CB 1.333 33.157 31.823 0.002 0.000 0.985 58 V HN 0.734 nan 8.190 nan 0.000 0.443 59 R N 4.880 125.403 120.500 0.039 0.000 2.248 59 R HA 0.195 4.535 4.340 -0.000 0.000 0.337 59 R C 0.070 176.291 176.300 -0.132 0.000 1.085 59 R CA -0.196 55.784 56.100 -0.200 0.000 0.934 59 R CB 0.018 30.201 30.300 -0.195 0.000 1.034 59 R HN 0.721 nan 8.270 nan 0.000 0.465 60 N N 3.657 122.278 118.700 -0.131 0.000 2.468 60 N HA -0.034 4.706 4.740 -0.000 0.000 0.265 60 N C 0.345 175.780 175.510 -0.126 0.000 1.199 60 N CA 0.225 53.253 53.050 -0.036 0.000 0.928 60 N CB 1.277 39.782 38.487 0.030 0.000 1.059 60 N HN 0.641 nan 8.380 nan 0.000 0.467 61 R N 1.782 122.206 120.500 -0.127 0.000 2.191 61 R HA 0.192 4.532 4.340 -0.000 0.000 0.196 61 R C -0.417 175.512 176.300 -0.619 0.000 0.991 61 R CA 0.564 56.445 56.100 -0.365 0.000 1.075 61 R CB 0.463 30.539 30.300 -0.374 0.000 1.040 61 R HN 0.379 nan 8.270 nan 0.000 0.526 62 F N 0.647 120.609 119.950 0.019 0.000 2.576 62 F HA 0.414 4.941 4.527 -0.000 0.000 0.313 62 F C -0.385 175.431 175.800 0.026 0.000 1.078 62 F CA -1.151 56.864 58.000 0.024 0.000 0.921 62 F CB 2.138 41.153 39.000 0.024 0.000 1.232 62 F HN -0.242 nan 8.300 nan 0.000 0.459 63 V N -0.670 119.384 119.914 0.233 0.000 2.962 63 V HA 1.016 5.135 4.120 -0.000 0.000 0.313 63 V C -0.321 175.902 176.094 0.216 0.000 1.099 63 V CA -0.966 61.455 62.300 0.203 0.000 0.971 63 V CB 1.442 33.449 31.823 0.307 0.000 1.028 63 V HN 0.964 nan 8.190 nan 0.000 0.430 64 G N 1.215 110.132 108.800 0.196 0.000 2.348 64 G HA2 0.580 4.540 3.960 -0.000 0.000 0.312 64 G HA3 0.580 4.540 3.960 -0.000 0.000 0.312 64 G C -0.835 174.216 174.900 0.251 0.000 1.126 64 G CA -0.658 44.544 45.100 0.170 0.000 0.865 64 G HN 0.955 nan 8.290 nan 0.000 0.474 65 V N 3.605 123.619 119.914 0.167 0.000 2.407 65 V HA 0.325 4.444 4.120 -0.000 0.000 0.278 65 V C -0.195 175.985 176.094 0.143 0.000 1.037 65 V CA -0.858 61.530 62.300 0.148 0.000 0.900 65 V CB 1.082 32.880 31.823 -0.041 0.000 0.983 65 V HN 0.688 nan 8.190 nan 0.000 0.459 66 N N 2.765 121.585 118.700 0.199 0.000 2.272 66 N HA 0.456 5.196 4.740 -0.000 0.000 0.305 66 N C 0.919 176.582 175.510 0.255 0.000 1.103 66 N CA -0.117 53.070 53.050 0.229 0.000 0.791 66 N CB 2.413 41.104 38.487 0.340 0.000 1.356 66 N HN 0.610 nan 8.380 nan 0.000 0.486 67 A N 1.343 124.304 122.820 0.235 0.000 1.917 67 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 67 A C 1.881 179.761 177.584 0.493 0.000 1.182 67 A CA 2.296 54.533 52.037 0.334 0.000 0.633 67 A CB -0.651 18.520 19.000 0.286 0.000 0.819 67 A HN 0.714 nan 8.150 nan 0.000 0.448 68 S N -0.467 115.467 115.700 0.390 0.000 2.607 68 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 68 S C 0.946 175.833 174.600 0.479 0.000 0.969 68 S CA 0.851 59.252 58.200 0.335 0.000 0.927 68 S CB -0.345 63.041 63.200 0.310 0.000 0.772 68 S HN 0.478 nan 8.310 nan 0.000 0.533 69 D N 2.789 123.447 120.400 0.429 0.000 2.190 69 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 69 D C 1.837 178.372 176.300 0.391 0.000 0.992 69 D CA 1.531 55.705 54.000 0.291 0.000 0.854 69 D CB -0.318 40.627 40.800 0.242 0.000 0.936 69 D HN 0.780 nan 8.370 nan 0.000 0.462 70 I N -2.211 118.582 120.570 0.371 0.000 2.876 70 I HA -0.009 4.161 4.170 -0.000 0.000 0.264 70 I C 1.474 177.732 176.117 0.234 0.000 1.204 70 I CA 0.549 62.038 61.300 0.315 0.000 1.485 70 I CB -0.065 38.053 38.000 0.195 0.000 1.103 70 I HN -0.252 nan 8.210 nan 0.000 0.446 71 N N 1.091 119.923 118.700 0.219 0.000 2.188 71 N HA -0.185 4.554 4.740 -0.000 0.000 0.184 71 N C 1.729 177.438 175.510 0.332 0.000 1.018 71 N CA 1.409 54.572 53.050 0.189 0.000 0.858 71 N CB -0.485 38.052 38.487 0.082 0.000 0.989 71 N HN 0.492 nan 8.380 nan 0.000 0.426 72 Y N 2.020 122.452 120.300 0.220 0.000 2.163 72 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 72 Y C 2.634 178.647 175.900 0.188 0.000 1.136 72 Y CA 1.645 59.803 58.100 0.097 0.000 1.147 72 Y CB -0.387 37.994 38.460 -0.131 0.000 0.987 72 Y HN 0.110 nan 8.280 nan 0.000 0.509 73 S N -0.374 115.491 115.700 0.274 0.000 2.447 73 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 73 S C 2.034 176.696 174.600 0.102 0.000 1.006 73 S CA 0.666 58.952 58.200 0.143 0.000 0.957 73 S CB -0.718 62.515 63.200 0.055 0.000 0.773 73 S HN 0.410 nan 8.310 nan 0.000 0.507 74 A N 1.072 123.968 122.820 0.126 0.000 2.167 74 A HA 0.504 4.824 4.320 -0.000 0.000 0.214 74 A C 1.865 179.504 177.584 0.092 0.000 1.151 74 A CA 0.715 52.809 52.037 0.095 0.000 0.735 74 A CB -1.189 17.870 19.000 0.098 0.000 0.802 74 A HN 1.547 nan 8.150 nan 0.000 0.467 75 G N -0.887 107.974 108.800 0.101 0.000 2.136 75 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 75 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 75 G C 0.863 175.780 174.900 0.028 0.000 0.989 75 G CA 0.551 45.681 45.100 0.050 0.000 0.682 75 G HN 0.554 nan 8.290 nan 0.000 0.522 76 R N -1.205 119.352 120.500 0.094 0.000 2.189 76 R HA 0.135 4.474 4.340 -0.000 0.000 0.218 76 R C 1.989 178.330 176.300 0.068 0.000 1.074 76 R CA 1.131 57.277 56.100 0.077 0.000 0.991 76 R CB -0.184 30.158 30.300 0.071 0.000 0.883 76 R HN 0.588 nan 8.270 nan 0.000 0.457 77 Y N -0.036 120.224 120.300 -0.066 0.000 2.242 77 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 77 Y C 0.624 176.475 175.900 -0.083 0.000 1.137 77 Y CA 0.571 58.648 58.100 -0.038 0.000 1.181 77 Y CB 0.423 38.928 38.460 0.075 0.000 0.989 77 Y HN -0.050 nan 8.280 nan 0.000 0.527 78 D N -1.783 118.625 120.400 0.013 0.000 2.337 78 D HA 0.177 4.816 4.640 -0.000 0.000 0.238 78 D C -2.551 173.710 176.300 -0.066 0.000 1.331 78 D CA -1.858 52.116 54.000 -0.042 0.000 0.967 78 D CB 1.129 41.894 40.800 -0.059 0.000 1.382 78 D HN -0.148 nan 8.370 nan 0.000 0.549 79 P HA -0.067 nan 4.420 nan 0.000 0.228 79 P C 1.097 178.388 177.300 -0.014 0.000 1.151 79 P CA 0.738 63.828 63.100 -0.017 0.000 0.770 79 P CB 0.198 31.893 31.700 -0.010 0.000 0.786 80 S N -2.273 113.413 115.700 -0.024 0.000 2.593 80 S HA 0.064 4.534 4.470 -0.000 0.000 0.217 80 S C 0.634 175.224 174.600 -0.016 0.000 0.966 80 S CA -0.147 58.044 58.200 -0.016 0.000 0.914 80 S CB -0.666 62.524 63.200 -0.017 0.000 0.776 80 S HN -0.125 nan 8.310 nan 0.000 0.523 81 V N 2.800 122.692 119.914 -0.036 0.000 2.318 81 V HA 0.317 4.437 4.120 -0.000 0.000 0.271 81 V C 0.029 176.169 176.094 0.076 0.000 1.030 81 V CA -0.771 61.507 62.300 -0.037 0.000 0.844 81 V CB 0.878 32.586 31.823 -0.191 0.000 1.015 81 V HN 0.252 nan 8.190 nan 0.000 0.460 82 K N 5.157 125.621 120.400 0.107 0.000 2.154 82 K HA 0.434 4.754 4.320 -0.000 0.000 0.264 82 K C -2.358 174.375 176.600 0.223 0.000 1.008 82 K CA -1.364 55.006 56.287 0.139 0.000 0.937 82 K CB 0.865 33.404 32.500 0.065 0.000 1.002 82 K HN 0.572 nan 8.250 nan 0.000 0.469 83 P HA 0.176 nan 4.420 nan 0.000 0.270 83 P C -2.362 174.924 177.300 -0.024 0.000 1.227 83 P CA -0.880 62.156 63.100 -0.106 0.000 0.788 83 P CB -0.313 31.250 31.700 -0.229 0.000 0.926 84 P HA 0.458 nan 4.420 nan 0.000 0.284 84 P C -1.264 176.008 177.300 -0.046 0.000 1.258 84 P CA -0.319 62.681 63.100 -0.166 0.000 0.824 84 P CB 0.633 32.273 31.700 -0.099 0.000 1.038 85 F N -1.724 118.211 119.950 -0.024 0.000 2.662 85 F HA 0.550 5.077 4.527 -0.000 0.000 0.312 85 F C -0.576 175.234 175.800 0.017 0.000 1.113 85 F CA -1.352 56.643 58.000 -0.008 0.000 0.951 85 F CB 0.301 39.285 39.000 -0.027 0.000 1.344 85 F HN 0.011 nan 8.300 nan 0.000 0.462 86 D N 1.321 121.903 120.400 0.304 0.000 2.360 86 D HA 0.515 5.155 4.640 -0.000 0.000 0.242 86 D C -0.555 175.901 176.300 0.261 0.000 1.184 86 D CA 0.274 54.389 54.000 0.192 0.000 0.930 86 D CB 1.854 42.726 40.800 0.120 0.000 1.161 86 D HN 0.774 nan 8.370 nan 0.000 0.447 87 I N -1.812 118.809 120.570 0.085 0.000 3.102 87 I HA 0.549 4.718 4.170 -0.000 0.000 0.310 87 I C -1.036 174.758 176.117 -0.539 0.000 1.246 87 I CA -0.168 61.082 61.300 -0.084 0.000 0.979 87 I CB 2.060 40.132 38.000 0.120 0.000 1.267 87 I HN 0.536 nan 8.210 nan 0.000 0.451 88 G N 3.923 112.001 108.800 -1.202 0.000 3.355 88 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 88 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 88 G C -0.828 173.457 174.900 -1.026 0.000 1.097 88 G CA -0.365 43.602 45.100 -1.889 0.000 0.881 88 G HN 0.507 nan 8.290 nan 0.000 0.550 89 F N 0.896 120.474 119.950 -0.620 0.000 2.698 89 F HA 0.298 4.825 4.527 -0.000 0.000 0.295 89 F C 1.534 177.181 175.800 -0.255 0.000 1.124 89 F CA 0.986 58.758 58.000 -0.381 0.000 1.426 89 F CB 0.482 39.302 39.000 -0.301 0.000 1.120 89 F HN 0.830 nan 8.300 nan 0.000 0.583 90 E N -1.165 118.956 120.200 -0.132 0.000 2.375 90 E HA 0.631 4.981 4.350 -0.000 0.000 0.280 90 E C -0.756 175.610 176.600 -0.389 0.000 0.972 90 E CA -1.061 55.182 56.400 -0.262 0.000 0.782 90 E CB 1.878 31.515 29.700 -0.106 0.000 1.229 90 E HN -0.015 nan 8.360 nan 0.000 0.439 91 G N 1.306 109.590 108.800 -0.860 0.000 2.684 91 G HA2 0.655 4.615 3.960 -0.000 0.000 0.290 91 G HA3 0.655 4.615 3.960 -0.000 0.000 0.290 91 G C -1.741 172.913 174.900 -0.410 0.000 1.425 91 G CA -0.850 43.925 45.100 -0.542 0.000 0.822 91 G HN 0.621 nan 8.290 nan 0.000 0.482 92 I N 0.014 120.570 120.570 -0.023 0.000 2.722 92 I HA 0.786 4.956 4.170 -0.000 0.000 0.295 92 I C 0.103 176.319 176.117 0.165 0.000 1.161 92 I CA -0.196 61.172 61.300 0.113 0.000 1.032 92 I CB 2.048 40.151 38.000 0.171 0.000 1.244 92 I HN 1.162 nan 8.210 nan 0.000 0.421 93 G N 5.214 114.112 108.800 0.164 0.000 2.364 93 G HA2 0.332 4.292 3.960 -0.000 0.000 0.286 93 G HA3 0.332 4.292 3.960 -0.000 0.000 0.286 93 G C -1.984 172.978 174.900 0.103 0.000 1.241 93 G CA -0.613 44.553 45.100 0.110 0.000 0.887 93 G HN 0.505 nan 8.290 nan 0.000 0.484 94 E N -0.411 119.830 120.200 0.068 0.000 2.204 94 E HA 0.548 4.898 4.350 -0.000 0.000 0.276 94 E C -0.157 176.483 176.600 0.067 0.000 0.974 94 E CA -0.626 55.816 56.400 0.071 0.000 0.815 94 E CB 2.370 32.105 29.700 0.060 0.000 1.119 94 E HN 0.334 nan 8.360 nan 0.000 0.393 95 V N 3.688 123.640 119.914 0.064 0.000 2.446 95 V HA -0.019 4.101 4.120 -0.000 0.000 0.276 95 V C 1.094 177.226 176.094 0.063 0.000 1.030 95 V CA 0.279 62.608 62.300 0.047 0.000 1.033 95 V CB 0.424 32.273 31.823 0.044 0.000 0.993 95 V HN 0.724 nan 8.190 nan 0.000 0.477 96 V N 2.108 122.067 119.914 0.075 0.000 3.621 96 V HA 0.761 4.881 4.120 -0.000 0.000 0.263 96 V C 0.607 176.732 176.094 0.051 0.000 1.272 96 V CA 0.700 63.051 62.300 0.085 0.000 1.080 96 V CB 0.047 31.962 31.823 0.153 0.000 0.816 96 V HN 0.938 nan 8.190 nan 0.000 0.451 97 A N 0.845 123.686 122.820 0.035 0.000 2.605 97 A HA 0.852 5.172 4.320 -0.000 0.000 0.294 97 A C -1.231 176.355 177.584 0.003 0.000 1.062 97 A CA -0.291 51.754 52.037 0.013 0.000 0.682 97 A CB 1.731 20.728 19.000 -0.005 0.000 1.278 97 A HN 1.237 nan 8.150 nan 0.000 0.410 98 L N -0.814 120.411 121.223 0.003 0.000 2.622 98 L HA 0.954 5.294 4.340 -0.000 0.000 0.258 98 L C 0.187 177.058 176.870 0.003 0.000 0.996 98 L CA -0.674 54.164 54.840 -0.003 0.000 0.858 98 L CB 1.410 43.477 42.059 0.013 0.000 1.449 98 L HN 1.153 nan 8.230 nan 0.000 0.411 99 G N -0.057 108.742 108.800 -0.001 0.000 2.606 99 G HA2 0.450 4.410 3.960 -0.000 0.000 0.252 99 G HA3 0.450 4.410 3.960 -0.000 0.000 0.252 99 G C 1.072 175.982 174.900 0.016 0.000 1.206 99 G CA 0.018 45.120 45.100 0.003 0.000 0.861 99 G HN 1.180 nan 8.290 nan 0.000 0.561 100 L N 0.213 121.444 121.223 0.013 0.000 2.012 100 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 100 L C 3.037 179.921 176.870 0.023 0.000 1.073 100 L CA 3.101 57.951 54.840 0.017 0.000 0.748 100 L CB -1.617 40.449 42.059 0.011 0.000 0.891 100 L HN 0.621 nan 8.230 nan 0.000 0.431 101 S N -0.593 115.121 115.700 0.022 0.000 2.382 101 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 101 S C 2.536 177.164 174.600 0.048 0.000 1.027 101 S CA 1.318 59.535 58.200 0.028 0.000 0.991 101 S CB -0.552 62.660 63.200 0.021 0.000 0.823 101 S HN 1.018 nan 8.310 nan 0.000 0.469 102 A N 1.699 124.553 122.820 0.058 0.000 2.019 102 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 102 A C 2.241 179.911 177.584 0.143 0.000 1.164 102 A CA 1.709 53.812 52.037 0.110 0.000 0.644 102 A CB -0.803 18.240 19.000 0.072 0.000 0.805 102 A HN 0.610 nan 8.150 nan 0.000 0.449 103 S N -0.144 115.609 115.700 0.087 0.000 2.507 103 S HA 0.142 4.612 4.470 -0.000 0.000 0.235 103 S C 1.798 176.430 174.600 0.052 0.000 0.988 103 S CA 1.005 59.251 58.200 0.077 0.000 0.944 103 S CB -0.442 62.787 63.200 0.048 0.000 0.762 103 S HN 0.814 nan 8.310 nan 0.000 0.526 104 A N 1.677 124.522 122.820 0.041 0.000 2.015 104 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 104 A C 2.392 179.960 177.584 -0.026 0.000 1.163 104 A CA 0.927 52.970 52.037 0.010 0.000 0.646 104 A CB -0.248 18.758 19.000 0.010 0.000 0.806 104 A HN 0.596 nan 8.150 nan 0.000 0.448 105 R N -3.136 117.344 120.500 -0.034 0.000 2.225 105 R HA 0.246 4.586 4.340 -0.000 0.000 0.194 105 R C -0.489 175.586 176.300 -0.376 0.000 0.949 105 R CA 0.154 56.120 56.100 -0.224 0.000 1.088 105 R CB 0.311 30.432 30.300 -0.298 0.000 1.106 105 R HN 0.516 nan 8.270 nan 0.000 0.566 106 Y N 0.221 120.525 120.300 0.007 0.000 2.587 106 Y HA 0.363 4.914 4.550 0.001 0.000 0.337 106 Y C 0.437 176.343 175.900 0.011 0.000 1.065 106 Y CA -0.787 57.319 58.100 0.011 0.000 1.126 106 Y CB 2.006 40.473 38.460 0.012 0.000 1.279 106 Y HN -0.126 nan 8.280 nan 0.000 0.489 107 T N -2.257 112.407 114.554 0.183 0.000 2.903 107 T HA 0.599 4.949 4.350 -0.000 0.000 0.299 107 T C -1.040 173.719 174.700 0.100 0.000 1.093 107 T CA -0.931 61.232 62.100 0.106 0.000 1.002 107 T CB 0.992 69.898 68.868 0.064 0.000 1.127 107 T HN 0.383 nan 8.240 nan 0.000 0.488 108 V N 2.315 122.272 119.914 0.071 0.000 2.694 108 V HA 0.423 4.543 4.120 -0.000 0.000 0.306 108 V C 1.836 177.967 176.094 0.062 0.000 1.054 108 V CA 1.738 64.075 62.300 0.061 0.000 1.161 108 V CB 0.114 31.965 31.823 0.047 0.000 0.916 108 V HN 1.595 nan 8.190 nan 0.000 0.490 109 G N 3.200 112.039 108.800 0.065 0.000 2.213 109 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 109 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 109 G C 0.320 175.263 174.900 0.073 0.000 0.991 109 G CA 0.335 45.473 45.100 0.063 0.000 0.629 109 G HN 0.777 nan 8.290 nan 0.000 0.517 110 Q N 0.908 120.761 119.800 0.089 0.000 2.352 110 Q HA 0.618 4.958 4.340 -0.000 0.000 0.260 110 Q C 0.557 176.623 176.000 0.111 0.000 0.976 110 Q CA 0.173 56.040 55.803 0.106 0.000 0.881 110 Q CB 0.786 29.614 28.738 0.150 0.000 1.235 110 Q HN 0.916 nan 8.270 nan 0.000 0.419 111 A N 3.670 126.555 122.820 0.107 0.000 2.354 111 A HA 0.481 4.801 4.320 -0.000 0.000 0.281 111 A C -0.514 177.145 177.584 0.126 0.000 1.174 111 A CA -0.366 51.739 52.037 0.114 0.000 0.828 111 A CB 0.082 19.148 19.000 0.110 0.000 1.099 111 A HN 0.624 nan 8.150 nan 0.000 0.516 112 V N -0.494 119.500 119.914 0.133 0.000 3.007 112 V HA 0.972 5.092 4.120 -0.000 0.000 0.311 112 V C -0.126 176.069 176.094 0.169 0.000 1.120 112 V CA -0.345 62.039 62.300 0.141 0.000 0.980 112 V CB 1.304 33.180 31.823 0.088 0.000 1.033 112 V HN 1.686 nan 8.190 nan 0.000 0.429 113 A N 3.047 125.964 122.820 0.162 0.000 2.384 113 A HA 1.086 5.406 4.320 -0.000 0.000 0.312 113 A C -1.096 176.606 177.584 0.197 0.000 1.113 113 A CA -0.620 51.497 52.037 0.132 0.000 0.779 113 A CB 1.867 20.919 19.000 0.085 0.000 1.307 113 A HN 2.232 nan 8.150 nan 0.000 0.436 114 Y N -1.875 118.457 120.300 0.053 0.000 2.624 114 Y HA 0.690 5.240 4.550 -0.000 0.000 0.334 114 Y C -1.024 174.888 175.900 0.021 0.000 1.155 114 Y CA -1.247 56.867 58.100 0.023 0.000 1.046 114 Y CB 1.600 40.048 38.460 -0.021 0.000 1.316 114 Y HN 0.663 nan 8.280 nan 0.000 0.457 115 M N 3.532 123.202 119.600 0.116 0.000 2.043 115 M HA 0.864 5.344 4.480 -0.000 0.000 0.322 115 M C -1.547 174.810 176.300 0.095 0.000 0.962 115 M CA -0.335 54.986 55.300 0.036 0.000 0.927 115 M CB 0.703 33.264 32.600 -0.066 0.000 1.466 115 M HN 1.058 nan 8.290 nan 0.000 0.412 116 A N 5.353 128.296 122.820 0.205 0.000 2.599 116 A HA 0.841 5.161 4.320 -0.000 0.000 0.294 116 A C -3.211 174.440 177.584 0.112 0.000 1.055 116 A CA -1.116 51.002 52.037 0.135 0.000 0.683 116 A CB 1.306 20.367 19.000 0.102 0.000 1.278 116 A HN 0.523 nan 8.150 nan 0.000 0.412 117 P HA 0.455 nan 4.420 nan 0.000 0.271 117 P C 0.798 178.069 177.300 -0.047 0.000 1.218 117 P CA 1.663 64.724 63.100 -0.066 0.000 0.780 117 P CB 0.884 32.572 31.700 -0.020 0.000 0.901 118 G N 1.546 110.272 108.800 -0.123 0.000 2.140 118 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.211 118 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.211 118 G C 0.917 175.818 174.900 0.001 0.000 1.013 118 G CA 0.329 45.404 45.100 -0.043 0.000 0.705 118 G HN 0.616 nan 8.290 nan 0.000 0.508 119 S N -0.785 114.873 115.700 -0.070 0.000 2.489 119 S HA 0.220 4.690 4.470 -0.000 0.000 0.228 119 S C 1.034 175.731 174.600 0.162 0.000 0.995 119 S CA 0.381 58.626 58.200 0.075 0.000 0.934 119 S CB -0.140 63.041 63.200 -0.031 0.000 0.771 119 S HN 0.399 nan 8.310 nan 0.000 0.522 120 F N 3.497 123.448 119.950 0.002 0.000 2.678 120 F HA 0.729 5.256 4.527 -0.000 0.000 0.358 120 F C 0.766 176.572 175.800 0.009 0.000 1.256 120 F CA -1.317 56.677 58.000 -0.011 0.000 1.278 120 F CB -1.159 37.821 39.000 -0.032 0.000 1.681 120 F HN 0.361 nan 8.300 nan 0.000 0.661 121 A N 0.860 123.800 122.820 0.200 0.000 2.601 121 A HA 0.481 4.801 4.320 -0.000 0.000 0.291 121 A C 0.774 178.399 177.584 0.069 0.000 1.075 121 A CA -0.677 51.436 52.037 0.127 0.000 0.671 121 A CB 0.890 19.966 19.000 0.128 0.000 1.277 121 A HN 0.336 nan 8.150 nan 0.000 0.417 122 E N -0.702 119.526 120.200 0.045 0.000 2.150 122 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 122 E C -0.779 175.601 176.600 -0.366 0.000 0.985 122 E CA 1.429 57.754 56.400 -0.126 0.000 0.814 122 E CB -0.004 29.667 29.700 -0.047 0.000 0.752 122 E HN 0.558 nan 8.360 nan 0.000 0.466 123 Y N -0.744 119.579 120.300 0.039 0.000 2.442 123 Y HA 0.331 4.881 4.550 -0.000 0.000 0.344 123 Y C -0.379 175.531 175.900 0.016 0.000 0.976 123 Y CA -0.851 57.263 58.100 0.024 0.000 1.040 123 Y CB 2.485 40.949 38.460 0.007 0.000 1.228 123 Y HN -0.331 nan 8.280 nan 0.000 0.451 124 T N 2.535 117.162 114.554 0.121 0.000 2.881 124 T HA 0.407 4.757 4.350 -0.000 0.000 0.290 124 T C -0.882 173.766 174.700 -0.087 0.000 1.000 124 T CA -0.695 61.413 62.100 0.012 0.000 0.978 124 T CB 1.479 70.340 68.868 -0.011 0.000 0.997 124 T HN 0.290 nan 8.240 nan 0.000 0.443 125 V N 3.994 123.856 119.914 -0.086 0.000 2.488 125 V HA 0.392 4.512 4.120 -0.000 0.000 0.277 125 V C -0.150 175.817 176.094 -0.211 0.000 1.046 125 V CA -0.207 62.020 62.300 -0.122 0.000 0.986 125 V CB 1.018 32.798 31.823 -0.072 0.000 0.989 125 V HN 0.703 nan 8.190 nan 0.000 0.475 126 V N 7.230 126.986 119.914 -0.263 0.000 2.525 126 V HA 0.362 4.482 4.120 -0.000 0.000 0.299 126 V C -2.547 173.416 176.094 -0.217 0.000 1.034 126 V CA -2.210 59.895 62.300 -0.324 0.000 0.863 126 V CB 2.054 33.529 31.823 -0.580 0.000 0.999 126 V HN 0.675 nan 8.190 nan 0.000 0.423 127 P HA 0.076 nan 4.420 nan 0.000 0.263 127 P C 0.794 178.026 177.300 -0.114 0.000 1.195 127 P CA 0.282 63.320 63.100 -0.103 0.000 0.762 127 P CB 0.864 32.523 31.700 -0.070 0.000 0.799 128 A N 3.893 126.653 122.820 -0.101 0.000 1.986 128 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 128 A C 2.078 179.683 177.584 0.034 0.000 1.171 128 A CA 2.261 54.234 52.037 -0.108 0.000 0.640 128 A CB -1.451 17.566 19.000 0.028 0.000 0.811 128 A HN 0.583 nan 8.150 nan 0.000 0.451 129 S N -0.064 115.657 115.700 0.036 0.000 2.515 129 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 129 S C 1.514 176.141 174.600 0.044 0.000 0.987 129 S CA 1.076 59.312 58.200 0.060 0.000 0.936 129 S CB -0.680 62.539 63.200 0.031 0.000 0.766 129 S HN 0.932 nan 8.310 nan 0.000 0.528 130 I N -1.951 118.624 120.570 0.008 0.000 4.139 130 I HA 0.567 4.737 4.170 -0.000 0.000 0.335 130 I C 0.860 176.997 176.117 0.034 0.000 1.327 130 I CA -0.636 60.661 61.300 -0.004 0.000 1.112 130 I CB -0.107 37.861 38.000 -0.054 0.000 1.058 130 I HN 0.204 nan 8.210 nan 0.000 0.396 131 A N 1.545 124.380 122.820 0.025 0.000 2.466 131 A HA 0.476 4.796 4.320 -0.000 0.000 0.238 131 A C 0.179 177.860 177.584 0.163 0.000 1.074 131 A CA 0.478 52.545 52.037 0.050 0.000 0.774 131 A CB -0.060 18.831 19.000 -0.182 0.000 1.015 131 A HN 0.384 nan 8.150 nan 0.000 0.498 132 T N 4.018 118.678 114.554 0.176 0.000 2.809 132 T HA 0.496 4.846 4.350 -0.000 0.000 0.296 132 T C -2.727 172.071 174.700 0.165 0.000 1.015 132 T CA -0.794 61.408 62.100 0.170 0.000 0.954 132 T CB 1.175 70.128 68.868 0.142 0.000 0.950 132 T HN 0.423 nan 8.240 nan 0.000 0.450 133 P HA 0.203 nan 4.420 nan 0.000 0.265 133 P C -0.541 176.771 177.300 0.019 0.000 1.193 133 P CA -0.304 62.886 63.100 0.150 0.000 0.765 133 P CB 0.474 32.227 31.700 0.087 0.000 0.823 134 V N 1.304 121.207 119.914 -0.018 0.000 3.001 134 V HA 0.524 4.644 4.120 -0.000 0.000 0.314 134 V C -2.024 173.965 176.094 -0.175 0.000 1.099 134 V CA -2.269 59.921 62.300 -0.183 0.000 0.989 134 V CB 1.422 33.118 31.823 -0.211 0.000 1.040 134 V HN 0.216 nan 8.190 nan 0.000 0.434 135 P HA 0.013 nan 4.420 nan 0.000 0.216 135 P C 0.465 177.773 177.300 0.014 0.000 1.150 135 P CA 1.919 64.940 63.100 -0.133 0.000 0.837 135 P CB 0.068 31.680 31.700 -0.147 0.000 0.786 136 S N -3.861 111.900 115.700 0.102 0.000 2.661 136 S HA 0.299 4.769 4.470 -0.000 0.000 0.268 136 S C -1.006 173.773 174.600 0.299 0.000 1.162 136 S CA -0.929 57.390 58.200 0.198 0.000 0.817 136 S CB 0.805 64.131 63.200 0.210 0.000 1.141 136 S HN -0.262 nan 8.310 nan 0.000 0.477 137 V N 1.795 121.859 119.914 0.250 0.000 2.313 137 V HA 0.414 4.534 4.120 -0.000 0.000 0.252 137 V C -0.016 176.257 176.094 0.299 0.000 1.112 137 V CA 0.111 62.587 62.300 0.293 0.000 0.984 137 V CB -0.717 31.254 31.823 0.247 0.000 1.157 137 V HN 0.652 nan 8.190 nan 0.000 0.493 138 K N 5.969 126.499 120.400 0.216 0.000 2.371 138 K HA 0.450 4.770 4.320 -0.000 0.000 0.251 138 K C -1.847 174.554 176.600 -0.332 0.000 0.934 138 K CA -1.873 54.335 56.287 -0.132 0.000 0.798 138 K CB 2.965 35.203 32.500 -0.436 0.000 1.204 138 K HN 0.100 nan 8.250 nan 0.000 0.427 139 P HA -0.139 nan 4.420 nan 0.000 0.220 139 P C 0.310 177.412 177.300 -0.329 0.000 1.148 139 P CA 1.261 63.953 63.100 -0.681 0.000 0.803 139 P CB 0.447 31.605 31.700 -0.904 0.000 0.782 140 E N -0.628 119.354 120.200 -0.364 0.000 2.118 140 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 140 E C 1.947 178.469 176.600 -0.129 0.000 0.992 140 E CA 1.311 57.560 56.400 -0.251 0.000 0.804 140 E CB -1.091 28.404 29.700 -0.342 0.000 0.741 140 E HN 0.362 nan 8.360 nan 0.000 0.458 141 Y N -0.049 120.231 120.300 -0.035 0.000 2.293 141 Y HA -0.063 4.488 4.550 0.000 0.000 0.291 141 Y C 2.161 178.046 175.900 -0.024 0.000 1.137 141 Y CA 0.540 58.626 58.100 -0.023 0.000 1.202 141 Y CB -0.771 37.685 38.460 -0.006 0.000 0.990 141 Y HN 0.070 nan 8.280 nan 0.000 0.537 142 L N 0.075 121.358 121.223 0.101 0.000 2.131 142 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 142 L C 2.476 179.381 176.870 0.058 0.000 1.092 142 L CA 2.019 56.895 54.840 0.059 0.000 0.759 142 L CB -0.652 41.429 42.059 0.037 0.000 0.903 142 L HN 0.413 nan 8.230 nan 0.000 0.435 143 T N -2.445 112.154 114.554 0.074 0.000 2.897 143 T HA -0.196 4.154 4.350 -0.000 0.000 0.271 143 T C 1.730 176.485 174.700 0.092 0.000 1.084 143 T CA 1.503 63.700 62.100 0.161 0.000 1.123 143 T CB -0.627 68.413 68.868 0.287 0.000 0.865 143 T HN 0.451 nan 8.240 nan 0.000 0.496 144 L N -0.189 121.015 121.223 -0.031 0.000 2.270 144 L HA 0.212 4.552 4.340 -0.000 0.000 0.210 144 L C 2.638 179.412 176.870 -0.160 0.000 1.104 144 L CA 0.431 55.135 54.840 -0.226 0.000 0.804 144 L CB -0.555 41.391 42.059 -0.189 0.000 0.937 144 L HN 0.241 nan 8.230 nan 0.000 0.450 145 L N -0.899 120.305 121.223 -0.032 0.000 2.046 145 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 145 L C 2.152 179.084 176.870 0.104 0.000 1.077 145 L CA 1.099 55.970 54.840 0.050 0.000 0.747 145 L CB -0.392 41.706 42.059 0.065 0.000 0.896 145 L HN 0.084 nan 8.230 nan 0.000 0.432 146 V N -2.792 117.163 119.914 0.069 0.000 2.948 146 V HA 0.002 4.122 4.120 -0.000 0.000 0.234 146 V C 2.218 178.365 176.094 0.089 0.000 1.205 146 V CA 0.924 63.276 62.300 0.087 0.000 1.234 146 V CB 0.882 32.742 31.823 0.062 0.000 1.020 146 V HN 0.182 nan 8.190 nan 0.000 0.491 147 S N 1.183 116.951 115.700 0.113 0.000 2.355 147 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 147 S C 1.988 176.673 174.600 0.140 0.000 1.031 147 S CA 1.661 59.984 58.200 0.204 0.000 0.993 147 S CB -0.624 62.775 63.200 0.331 0.000 0.859 147 S HN 0.657 nan 8.310 nan 0.000 0.453 148 G N 1.781 110.453 108.800 -0.214 0.000 2.414 148 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 148 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 148 G C 1.678 176.412 174.900 -0.277 0.000 1.188 148 G CA 1.625 46.317 45.100 -0.680 0.000 0.783 148 G HN 0.618 nan 8.290 nan 0.000 0.537 149 T N -1.399 113.031 114.554 -0.207 0.000 2.821 149 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 149 T C 2.299 177.022 174.700 0.038 0.000 1.046 149 T CA 2.055 64.065 62.100 -0.150 0.000 1.139 149 T CB -0.780 67.923 68.868 -0.276 0.000 0.871 149 T HN 0.155 nan 8.240 nan 0.000 0.454 150 T N 2.173 116.784 114.554 0.096 0.000 2.684 150 T HA 0.048 4.398 4.350 -0.000 0.000 0.267 150 T C 2.465 177.175 174.700 0.016 0.000 1.036 150 T CA 1.456 63.650 62.100 0.157 0.000 1.148 150 T CB -0.828 68.172 68.868 0.221 0.000 0.863 150 T HN 0.615 nan 8.240 nan 0.000 0.436 151 A N 0.078 122.954 122.820 0.095 0.000 1.898 151 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 151 A C 2.082 179.628 177.584 -0.063 0.000 1.181 151 A CA 1.373 53.425 52.037 0.025 0.000 0.620 151 A CB -1.018 17.954 19.000 -0.047 0.000 0.819 151 A HN 0.597 nan 8.150 nan 0.000 0.442 152 Y N 0.470 120.682 120.300 -0.147 0.000 2.097 152 Y HA -0.220 4.329 4.550 -0.000 0.000 0.282 152 Y C 2.111 177.934 175.900 -0.127 0.000 1.152 152 Y CA 2.187 60.201 58.100 -0.143 0.000 1.136 152 Y CB -0.182 38.180 38.460 -0.162 0.000 0.975 152 Y HN 0.269 nan 8.280 nan 0.000 0.498 153 I N -0.428 120.223 120.570 0.136 0.000 2.202 153 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 153 I C 2.656 178.640 176.117 -0.222 0.000 1.091 153 I CA 1.398 62.740 61.300 0.071 0.000 1.368 153 I CB -0.710 37.418 38.000 0.213 0.000 1.058 153 I HN 0.318 nan 8.210 nan 0.000 0.410 154 S N 1.711 117.031 115.700 -0.633 0.000 2.359 154 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 154 S C 2.034 176.431 174.600 -0.337 0.000 1.035 154 S CA 1.165 58.830 58.200 -0.890 0.000 1.018 154 S CB -1.048 61.336 63.200 -1.360 0.000 0.876 154 S HN 0.389 nan 8.310 nan 0.000 0.448 155 L N 1.279 122.367 121.223 -0.225 0.000 2.093 155 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 155 L C 2.942 179.722 176.870 -0.150 0.000 1.085 155 L CA 1.637 56.387 54.840 -0.150 0.000 0.755 155 L CB -0.435 41.522 42.059 -0.169 0.000 0.904 155 L HN 0.385 nan 8.230 nan 0.000 0.435 156 K N -0.181 120.105 120.400 -0.191 0.000 2.062 156 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 156 K C 1.982 178.550 176.600 -0.054 0.000 1.051 156 K CA 1.071 57.269 56.287 -0.149 0.000 0.941 156 K CB 0.219 32.599 32.500 -0.201 0.000 0.719 156 K HN 0.166 nan 8.250 nan 0.000 0.440 157 E N 0.202 120.381 120.200 -0.035 0.000 2.170 157 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 157 E C 1.722 178.351 176.600 0.049 0.000 0.981 157 E CA 0.846 57.273 56.400 0.045 0.000 0.830 157 E CB 0.335 30.092 29.700 0.095 0.000 0.775 157 E HN 0.370 nan 8.360 nan 0.000 0.470 158 L N -1.314 119.910 121.223 0.002 0.000 2.878 158 L HA 0.304 4.644 4.340 -0.000 0.000 0.253 158 L C 2.002 178.879 176.870 0.011 0.000 1.135 158 L CA 0.366 55.226 54.840 0.033 0.000 0.943 158 L CB 0.390 42.479 42.059 0.050 0.000 1.307 158 L HN 0.029 nan 8.230 nan 0.000 0.545 159 G N -0.088 108.701 108.800 -0.019 0.000 2.464 159 G HA2 0.086 4.045 3.960 -0.000 0.000 0.217 159 G HA3 0.086 4.045 3.960 -0.000 0.000 0.217 159 G C 1.315 176.208 174.900 -0.013 0.000 1.138 159 G CA 0.615 45.703 45.100 -0.019 0.000 0.793 159 G HN 0.427 nan 8.290 nan 0.000 0.539 160 G N 0.115 108.908 108.800 -0.011 0.000 2.341 160 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.292 160 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.292 160 G C 0.341 175.232 174.900 -0.016 0.000 1.021 160 G CA 0.323 45.419 45.100 -0.007 0.000 0.905 160 G HN 0.509 nan 8.290 nan 0.000 0.508 161 L N 0.248 121.453 121.223 -0.030 0.000 2.439 161 L HA 0.548 4.888 4.340 -0.000 0.000 0.269 161 L C 0.979 177.833 176.870 -0.027 0.000 1.179 161 L CA 0.646 55.465 54.840 -0.035 0.000 0.828 161 L CB 1.038 43.062 42.059 -0.058 0.000 1.106 161 L HN 0.679 nan 8.230 nan 0.000 0.467 162 S N 0.180 115.869 115.700 -0.020 0.000 2.615 162 S HA 0.188 4.658 4.470 -0.000 0.000 0.268 162 S C -1.014 173.582 174.600 -0.007 0.000 1.146 162 S CA -1.137 57.055 58.200 -0.013 0.000 0.818 162 S CB 1.384 64.579 63.200 -0.008 0.000 1.111 162 S HN 0.649 nan 8.310 nan 0.000 0.465 163 E N -0.067 120.130 120.200 -0.004 0.000 2.480 163 E HA 0.365 4.715 4.350 -0.000 0.000 0.258 163 E C 1.379 177.985 176.600 0.010 0.000 0.984 163 E CA 1.380 57.781 56.400 0.003 0.000 0.930 163 E CB -0.369 29.333 29.700 0.003 0.000 0.936 163 E HN 1.586 nan 8.360 nan 0.000 0.466 164 G N 4.097 112.910 108.800 0.022 0.000 2.234 164 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.235 164 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.235 164 G C 0.009 174.928 174.900 0.031 0.000 0.997 164 G CA 0.044 45.162 45.100 0.030 0.000 0.623 164 G HN 0.498 nan 8.290 nan 0.000 0.514 165 K N 1.299 121.712 120.400 0.021 0.000 2.485 165 K HA 0.225 4.545 4.320 -0.000 0.000 0.277 165 K C 0.503 177.124 176.600 0.034 0.000 0.990 165 K CA 0.426 56.722 56.287 0.015 0.000 0.994 165 K CB 0.550 33.051 32.500 0.001 0.000 0.906 165 K HN 0.440 nan 8.250 nan 0.000 0.488 166 K N 1.676 122.089 120.400 0.022 0.000 2.211 166 K HA 0.328 4.648 4.320 -0.000 0.000 0.275 166 K C -0.532 176.055 176.600 -0.023 0.000 1.024 166 K CA -0.611 55.692 56.287 0.026 0.000 0.887 166 K CB 1.341 33.834 32.500 -0.010 0.000 1.084 166 K HN 0.154 nan 8.250 nan 0.000 0.463 167 V N 4.345 124.241 119.914 -0.030 0.000 2.487 167 V HA 0.298 4.418 4.120 -0.000 0.000 0.298 167 V C -0.955 175.094 176.094 -0.075 0.000 1.028 167 V CA -1.027 61.244 62.300 -0.049 0.000 0.860 167 V CB 1.589 33.383 31.823 -0.049 0.000 0.991 167 V HN 0.547 nan 8.190 nan 0.000 0.427 168 L N 6.708 127.893 121.223 -0.062 0.000 2.287 168 L HA 0.716 5.056 4.340 -0.000 0.000 0.287 168 L C -0.570 176.303 176.870 0.006 0.000 1.022 168 L CA 0.104 54.908 54.840 -0.060 0.000 0.814 168 L CB 1.598 43.611 42.059 -0.075 0.000 1.217 168 L HN 0.448 nan 8.230 nan 0.000 0.420 169 V N 4.053 123.972 119.914 0.008 0.000 2.384 169 V HA 0.560 4.680 4.120 -0.000 0.000 0.287 169 V C 0.367 176.505 176.094 0.075 0.000 1.020 169 V CA -0.335 62.008 62.300 0.072 0.000 0.850 169 V CB 1.573 33.395 31.823 -0.001 0.000 0.987 169 V HN 0.903 nan 8.190 nan 0.000 0.436 170 T N 1.437 116.058 114.554 0.111 0.000 2.927 170 T HA 0.644 4.994 4.350 -0.000 0.000 0.281 170 T C 0.745 175.502 174.700 0.096 0.000 0.998 170 T CA 0.045 62.188 62.100 0.072 0.000 1.019 170 T CB 1.590 70.475 68.868 0.028 0.000 1.061 170 T HN 2.058 nan 8.240 nan 0.000 0.518 171 A N 0.006 122.870 122.820 0.074 0.000 2.665 171 A HA -0.083 4.237 4.320 -0.000 0.000 0.301 171 A C 1.702 179.339 177.584 0.088 0.000 1.509 171 A CA 0.990 53.074 52.037 0.078 0.000 0.789 171 A CB -2.121 16.909 19.000 0.050 0.000 1.024 171 A HN 1.869 nan 8.150 nan 0.000 0.460 172 A N -0.807 122.065 122.820 0.085 0.000 2.067 172 A HA 0.319 4.638 4.320 -0.000 0.000 0.219 172 A C 2.058 179.689 177.584 0.078 0.000 1.158 172 A CA 1.821 53.893 52.037 0.058 0.000 0.661 172 A CB -0.400 18.618 19.000 0.030 0.000 0.801 172 A HN 2.180 nan 8.150 nan 0.000 0.452 173 A N -0.547 122.344 122.820 0.118 0.000 2.370 173 A HA 0.526 4.846 4.320 -0.000 0.000 0.238 173 A C 1.142 178.768 177.584 0.069 0.000 1.289 173 A CA 0.523 52.681 52.037 0.202 0.000 0.885 173 A CB -0.703 18.410 19.000 0.188 0.000 0.961 173 A HN 0.604 nan 8.150 nan 0.000 0.499 174 G N -1.842 106.985 108.800 0.045 0.000 2.568 174 G HA2 0.437 4.397 3.960 -0.000 0.000 0.293 174 G HA3 0.437 4.397 3.960 -0.000 0.000 0.293 174 G C 1.071 175.971 174.900 0.001 0.000 1.347 174 G CA 0.055 45.158 45.100 0.006 0.000 1.039 174 G HN 0.346 nan 8.290 nan 0.000 0.523 175 G N -1.205 107.609 108.800 0.024 0.000 2.514 175 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 175 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 175 G C 1.681 176.655 174.900 0.123 0.000 1.198 175 G CA 2.092 47.229 45.100 0.062 0.000 0.780 175 G HN 0.751 nan 8.290 nan 0.000 0.565 176 T N -0.107 114.559 114.554 0.186 0.000 3.009 176 T HA 0.173 4.523 4.350 -0.000 0.000 0.258 176 T C 2.442 177.253 174.700 0.185 0.000 1.063 176 T CA 1.481 63.756 62.100 0.292 0.000 1.139 176 T CB -0.568 68.494 68.868 0.323 0.000 0.890 176 T HN 0.293 nan 8.240 nan 0.000 0.471 177 G N 1.454 110.331 108.800 0.130 0.000 2.442 177 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 177 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 177 G C 1.492 176.345 174.900 -0.079 0.000 1.141 177 G CA 1.198 46.327 45.100 0.049 0.000 0.763 177 G HN 0.746 nan 8.290 nan 0.000 0.554 178 Q N -0.940 118.780 119.800 -0.133 0.000 2.170 178 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 178 Q C 2.068 177.857 176.000 -0.352 0.000 0.976 178 Q CA 1.316 56.966 55.803 -0.254 0.000 0.858 178 Q CB -0.449 28.108 28.738 -0.302 0.000 0.907 178 Q HN 0.443 nan 8.270 nan 0.000 0.433 179 F N 1.149 121.054 119.950 -0.075 0.000 2.270 179 F HA 0.252 4.779 4.527 -0.000 0.000 0.295 179 F C 2.604 178.267 175.800 -0.227 0.000 1.087 179 F CA 0.531 58.460 58.000 -0.117 0.000 1.365 179 F CB -0.694 38.263 39.000 -0.072 0.000 1.056 179 F HN 0.173 nan 8.300 nan 0.000 0.506 180 A N -0.053 122.634 122.820 -0.222 0.000 1.940 180 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 180 A C 2.210 179.601 177.584 -0.321 0.000 1.176 180 A CA 1.867 53.584 52.037 -0.532 0.000 0.631 180 A CB -0.728 17.483 19.000 -1.314 0.000 0.814 180 A HN 0.285 nan 8.150 nan 0.000 0.446 181 M N 0.127 119.583 119.600 -0.240 0.000 2.066 181 M HA -0.182 4.298 4.480 -0.000 0.000 0.259 181 M C 2.097 178.301 176.300 -0.160 0.000 1.074 181 M CA 2.080 57.268 55.300 -0.187 0.000 1.114 181 M CB -1.336 31.154 32.600 -0.183 0.000 1.306 181 M HN 0.538 nan 8.290 nan 0.000 0.411 182 Q N -0.437 119.280 119.800 -0.137 0.000 2.084 182 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 182 Q C 2.175 178.125 176.000 -0.082 0.000 0.978 182 Q CA 1.741 57.483 55.803 -0.101 0.000 0.844 182 Q CB -0.319 28.384 28.738 -0.059 0.000 0.898 182 Q HN 0.524 nan 8.270 nan 0.000 0.426 183 L N -0.016 121.158 121.223 -0.081 0.000 2.093 183 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 183 L C 2.436 179.232 176.870 -0.124 0.000 1.085 183 L CA 0.816 55.592 54.840 -0.107 0.000 0.755 183 L CB -0.322 41.653 42.059 -0.139 0.000 0.904 183 L HN 0.120 nan 8.230 nan 0.000 0.435 184 S N -0.462 115.156 115.700 -0.137 0.000 2.368 184 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 184 S C 1.986 176.530 174.600 -0.093 0.000 1.030 184 S CA 1.006 59.134 58.200 -0.119 0.000 0.999 184 S CB -0.094 63.030 63.200 -0.128 0.000 0.844 184 S HN 0.262 nan 8.310 nan 0.000 0.459 185 K N 1.669 122.010 120.400 -0.098 0.000 2.097 185 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 185 K C 1.874 178.437 176.600 -0.062 0.000 1.049 185 K CA 1.137 57.374 56.287 -0.083 0.000 0.933 185 K CB -0.326 32.116 32.500 -0.096 0.000 0.717 185 K HN 0.379 nan 8.250 nan 0.000 0.442 186 K N 0.313 120.676 120.400 -0.062 0.000 2.211 186 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 186 K C 1.727 178.303 176.600 -0.039 0.000 1.050 186 K CA 0.998 57.259 56.287 -0.044 0.000 0.945 186 K CB -0.017 32.457 32.500 -0.043 0.000 0.732 186 K HN 0.049 nan 8.250 nan 0.000 0.451 187 A N 1.313 124.101 122.820 -0.054 0.000 2.259 187 A HA -0.014 4.306 4.320 -0.000 0.000 0.208 187 A C 0.064 177.629 177.584 -0.031 0.000 1.201 187 A CA 0.288 52.297 52.037 -0.047 0.000 0.824 187 A CB -0.344 18.616 19.000 -0.065 0.000 0.838 187 A HN 0.305 nan 8.150 nan 0.000 0.485 188 K N -1.942 118.441 120.400 -0.028 0.000 3.230 188 K HA -0.169 4.151 4.320 -0.000 0.000 0.285 188 K C -0.353 176.246 176.600 -0.002 0.000 1.196 188 K CA 0.532 56.811 56.287 -0.014 0.000 0.838 188 K CB -2.921 29.575 32.500 -0.006 0.000 1.262 188 K HN 0.586 nan 8.250 nan 0.000 0.492 189 C N 0.327 119.619 119.300 -0.013 0.000 2.443 189 C HA 0.242 4.702 4.460 -0.000 0.000 0.369 189 C C 0.979 175.988 174.990 0.032 0.000 1.241 189 C CA -0.724 58.299 59.018 0.009 0.000 2.413 189 C CB 0.233 27.962 27.740 -0.017 0.000 2.451 189 C HN 0.382 nan 8.230 nan 0.000 0.595 190 H N 0.312 119.369 119.070 -0.022 0.000 2.668 190 H HA 0.535 5.091 4.556 -0.000 0.000 0.303 190 H C -0.800 174.503 175.328 -0.042 0.000 1.074 190 H CA 0.067 56.109 56.048 -0.009 0.000 1.406 190 H CB 0.428 30.210 29.762 0.035 0.000 1.442 190 H HN 0.434 nan 8.280 nan 0.000 0.482 191 V N 7.614 127.340 119.914 -0.314 0.000 2.495 191 V HA 0.281 4.401 4.120 -0.000 0.000 0.298 191 V C -0.000 175.961 176.094 -0.222 0.000 1.031 191 V CA -0.734 61.446 62.300 -0.200 0.000 0.871 191 V CB 1.394 33.118 31.823 -0.165 0.000 0.988 191 V HN 0.686 nan 8.190 nan 0.000 0.432 192 I N 3.266 123.749 120.570 -0.146 0.000 2.460 192 I HA 0.791 4.960 4.170 -0.000 0.000 0.298 192 I C 0.635 176.709 176.117 -0.072 0.000 0.989 192 I CA -0.159 61.076 61.300 -0.108 0.000 1.173 192 I CB 1.966 39.868 38.000 -0.163 0.000 1.338 192 I HN 0.736 nan 8.210 nan 0.000 0.456 193 G N 2.481 111.259 108.800 -0.037 0.000 2.687 193 G HA2 0.596 4.556 3.960 -0.000 0.000 0.301 193 G HA3 0.596 4.556 3.960 -0.000 0.000 0.301 193 G C -0.728 174.195 174.900 0.038 0.000 1.416 193 G CA -0.515 44.580 45.100 -0.009 0.000 1.005 193 G HN 0.569 nan 8.290 nan 0.000 0.509 194 T N -1.496 113.100 114.554 0.069 0.000 2.907 194 T HA 0.718 5.068 4.350 -0.000 0.000 0.284 194 T C 0.447 175.261 174.700 0.191 0.000 1.004 194 T CA -0.308 61.879 62.100 0.145 0.000 1.063 194 T CB 1.028 69.978 68.868 0.138 0.000 0.992 194 T HN 1.614 nan 8.240 nan 0.000 0.483 195 C N 0.529 119.977 119.300 0.246 0.000 3.284 195 C HA 0.835 5.295 4.460 -0.000 0.000 0.348 195 C C 0.994 175.935 174.990 -0.082 0.000 1.448 195 C CA -0.195 58.921 59.018 0.163 0.000 1.223 195 C CB 0.952 28.739 27.740 0.077 0.000 1.588 195 C HN 1.091 nan 8.230 nan 0.000 0.451 196 S N -0.098 115.480 115.700 -0.204 0.000 2.593 196 S HA 0.526 4.996 4.470 -0.000 0.000 0.236 196 S C 0.135 174.569 174.600 -0.276 0.000 0.991 196 S CA 0.607 58.514 58.200 -0.488 0.000 0.963 196 S CB -0.659 62.309 63.200 -0.386 0.000 0.865 196 S HN 2.298 nan 8.310 nan 0.000 0.488 197 S N -0.310 115.294 115.700 -0.159 0.000 2.550 197 S HA 0.483 4.953 4.470 -0.000 0.000 0.270 197 S C -0.603 173.961 174.600 -0.059 0.000 1.145 197 S CA -0.619 57.519 58.200 -0.104 0.000 0.852 197 S CB 1.085 64.236 63.200 -0.082 0.000 1.119 197 S HN -0.074 nan 8.310 nan 0.000 0.465 198 D N 1.222 121.595 120.400 -0.045 0.000 2.178 198 D HA -0.027 4.613 4.640 -0.000 0.000 0.201 198 D C 1.412 177.708 176.300 -0.005 0.000 0.980 198 D CA 1.466 55.452 54.000 -0.022 0.000 0.842 198 D CB -0.083 40.706 40.800 -0.020 0.000 0.948 198 D HN 0.695 nan 8.370 nan 0.000 0.472 199 E N 0.697 120.892 120.200 -0.009 0.000 2.072 199 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 199 E C 1.959 178.580 176.600 0.035 0.000 0.985 199 E CA 0.776 57.179 56.400 0.006 0.000 0.801 199 E CB -0.016 29.677 29.700 -0.012 0.000 0.750 199 E HN 0.220 nan 8.360 nan 0.000 0.452 200 K N 0.150 120.562 120.400 0.019 0.000 2.097 200 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 200 K C 2.285 178.953 176.600 0.113 0.000 1.049 200 K CA 1.278 57.606 56.287 0.067 0.000 0.933 200 K CB -0.111 32.401 32.500 0.020 0.000 0.717 200 K HN -0.027 nan 8.250 nan 0.000 0.442 201 S N 0.899 116.629 115.700 0.050 0.000 2.368 201 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 201 S C 2.106 176.726 174.600 0.033 0.000 1.030 201 S CA 1.236 59.457 58.200 0.034 0.000 0.999 201 S CB -0.197 63.009 63.200 0.011 0.000 0.844 201 S HN 0.437 nan 8.310 nan 0.000 0.459 202 A N 0.953 123.800 122.820 0.044 0.000 1.933 202 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 202 A C 1.884 179.505 177.584 0.062 0.000 1.175 202 A CA 1.463 53.523 52.037 0.038 0.000 0.628 202 A CB -0.848 18.176 19.000 0.039 0.000 0.814 202 A HN 0.510 nan 8.150 nan 0.000 0.444 203 F N 0.762 120.687 119.950 -0.043 0.000 2.102 203 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 203 F C 1.895 177.659 175.800 -0.060 0.000 1.105 203 F CA 1.663 59.631 58.000 -0.052 0.000 1.239 203 F CB -0.380 38.587 39.000 -0.056 0.000 0.991 203 F HN 0.148 nan 8.300 nan 0.000 0.474 204 L N 0.056 121.196 121.223 -0.139 0.000 2.012 204 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 204 L C 2.731 179.466 176.870 -0.226 0.000 1.073 204 L CA 1.982 56.679 54.840 -0.238 0.000 0.748 204 L CB -1.155 40.857 42.059 -0.079 0.000 0.891 204 L HN 0.065 nan 8.230 nan 0.000 0.431 205 K N 0.290 120.611 120.400 -0.132 0.000 2.103 205 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 205 K C 2.347 178.863 176.600 -0.141 0.000 1.048 205 K CA 1.656 57.877 56.287 -0.110 0.000 0.930 205 K CB -0.620 31.844 32.500 -0.060 0.000 0.716 205 K HN 0.684 nan 8.250 nan 0.000 0.444 206 S N 0.178 115.776 115.700 -0.170 0.000 2.447 206 S HA 0.016 4.486 4.470 -0.000 0.000 0.233 206 S C 1.805 176.263 174.600 -0.236 0.000 1.006 206 S CA 1.253 59.351 58.200 -0.170 0.000 0.957 206 S CB -0.366 62.757 63.200 -0.130 0.000 0.773 206 S HN 0.503 nan 8.310 nan 0.000 0.507 207 L N 0.785 121.799 121.223 -0.349 0.000 2.592 207 L HA 0.327 4.667 4.340 -0.000 0.000 0.227 207 L C 1.740 178.478 176.870 -0.220 0.000 1.127 207 L CA 0.375 55.015 54.840 -0.334 0.000 0.884 207 L CB -0.541 41.228 42.059 -0.483 0.000 1.065 207 L HN 0.614 nan 8.230 nan 0.000 0.457 208 G N -0.393 108.298 108.800 -0.182 0.000 2.131 208 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.223 208 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.223 208 G C 0.336 175.146 174.900 -0.150 0.000 0.990 208 G CA -0.052 44.964 45.100 -0.140 0.000 0.671 208 G HN 0.311 nan 8.290 nan 0.000 0.521 209 C N 1.274 120.475 119.300 -0.166 0.000 2.523 209 C HA 0.257 4.717 4.460 -0.000 0.000 0.406 209 C C 1.934 176.833 174.990 -0.152 0.000 1.449 209 C CA 0.627 59.550 59.018 -0.159 0.000 1.588 209 C CB -0.427 27.232 27.740 -0.135 0.000 2.514 209 C HN 0.556 nan 8.230 nan 0.000 0.606 210 D N 2.149 122.418 120.400 -0.220 0.000 2.123 210 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 210 D C 0.916 177.152 176.300 -0.107 0.000 0.976 210 D CA 1.185 55.036 54.000 -0.248 0.000 0.831 210 D CB 0.131 40.524 40.800 -0.679 0.000 0.974 210 D HN 0.500 nan 8.370 nan 0.000 0.469 211 R N 0.670 121.126 120.500 -0.073 0.000 2.607 211 R HA 0.285 4.625 4.340 -0.000 0.000 0.278 211 R C -2.900 173.411 176.300 0.018 0.000 1.637 211 R CA -1.955 54.169 56.100 0.041 0.000 1.325 211 R CB 1.118 31.536 30.300 0.197 0.000 1.211 211 R HN -0.180 nan 8.270 nan 0.000 0.565 212 P HA 0.192 nan 4.420 nan 0.000 0.271 212 P C -0.609 176.713 177.300 0.036 0.000 1.216 212 P CA 0.080 63.185 63.100 0.008 0.000 0.776 212 P CB 0.744 32.442 31.700 -0.003 0.000 0.881 213 I N 2.293 122.894 120.570 0.051 0.000 2.468 213 I HA 0.264 4.434 4.170 -0.000 0.000 0.285 213 I C 0.110 176.270 176.117 0.071 0.000 1.039 213 I CA -0.855 60.487 61.300 0.069 0.000 1.074 213 I CB 1.760 39.817 38.000 0.095 0.000 1.228 213 I HN 0.205 nan 8.210 nan 0.000 0.436 214 N N 6.009 124.725 118.700 0.027 0.000 2.439 214 N HA 0.013 4.753 4.740 -0.000 0.000 0.243 214 N C 0.554 176.044 175.510 -0.033 0.000 1.088 214 N CA -0.180 52.844 53.050 -0.044 0.000 0.940 214 N CB 0.455 38.902 38.487 -0.067 0.000 1.180 214 N HN 0.549 nan 8.380 nan 0.000 0.505 215 Y N 2.881 123.189 120.300 0.013 0.000 2.574 215 Y HA 0.173 4.722 4.550 -0.000 0.000 0.294 215 Y C 1.242 177.150 175.900 0.013 0.000 1.142 215 Y CA 0.612 58.721 58.100 0.015 0.000 1.314 215 Y CB 0.041 38.510 38.460 0.015 0.000 0.991 215 Y HN 0.221 nan 8.280 nan 0.000 0.555 216 K N 0.494 120.716 120.400 -0.296 0.000 2.305 216 K HA 0.022 4.342 4.320 -0.000 0.000 0.199 216 K C 1.557 178.123 176.600 -0.057 0.000 1.047 216 K CA 1.453 57.639 56.287 -0.168 0.000 0.976 216 K CB -0.269 32.068 32.500 -0.272 0.000 0.765 216 K HN 0.643 nan 8.250 nan 0.000 0.474 217 T N -2.861 111.663 114.554 -0.050 0.000 3.003 217 T HA 0.176 4.526 4.350 -0.000 0.000 0.261 217 T C 0.250 174.956 174.700 0.010 0.000 1.003 217 T CA -0.391 61.698 62.100 -0.018 0.000 0.917 217 T CB 0.621 69.472 68.868 -0.029 0.000 1.084 217 T HN 0.041 nan 8.240 nan 0.000 0.522 218 E N 2.180 122.398 120.200 0.030 0.000 2.278 218 E HA 0.365 4.715 4.350 -0.000 0.000 0.272 218 E C -3.029 173.616 176.600 0.074 0.000 0.890 218 E CA -2.577 53.850 56.400 0.046 0.000 0.770 218 E CB 2.258 31.983 29.700 0.043 0.000 1.212 218 E HN 0.013 nan 8.360 nan 0.000 0.415 219 P HA -0.015 nan 4.420 nan 0.000 0.269 219 P C 0.852 178.196 177.300 0.073 0.000 1.252 219 P CA 0.007 63.149 63.100 0.070 0.000 0.780 219 P CB 1.158 32.888 31.700 0.050 0.000 0.829 220 V N 4.408 124.373 119.914 0.084 0.000 2.343 220 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 220 V C 2.728 178.856 176.094 0.057 0.000 1.051 220 V CA 2.705 65.050 62.300 0.075 0.000 1.036 220 V CB -1.489 30.370 31.823 0.061 0.000 0.654 220 V HN 0.661 nan 8.190 nan 0.000 0.451 221 G N -0.522 108.303 108.800 0.042 0.000 2.418 221 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 221 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 221 G C 1.689 176.614 174.900 0.042 0.000 1.158 221 G CA 1.569 46.688 45.100 0.032 0.000 0.771 221 G HN 0.484 nan 8.290 nan 0.000 0.545 222 T N 0.755 115.335 114.554 0.044 0.000 2.812 222 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 222 T C 2.577 177.309 174.700 0.053 0.000 1.042 222 T CA 1.041 63.165 62.100 0.041 0.000 1.140 222 T CB -0.213 68.675 68.868 0.034 0.000 0.870 222 T HN 0.062 nan 8.240 nan 0.000 0.445 223 V N 1.827 121.784 119.914 0.071 0.000 2.287 223 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 223 V C 2.488 178.677 176.094 0.159 0.000 1.053 223 V CA 1.581 63.942 62.300 0.101 0.000 1.027 223 V CB -0.748 31.148 31.823 0.121 0.000 0.646 223 V HN 0.435 nan 8.190 nan 0.000 0.447 224 L N -0.402 120.916 121.223 0.157 0.000 2.027 224 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 224 L C 2.806 179.773 176.870 0.162 0.000 1.074 224 L CA 1.641 56.606 54.840 0.209 0.000 0.745 224 L CB -0.764 41.354 42.059 0.098 0.000 0.898 224 L HN 0.197 nan 8.230 nan 0.000 0.433 225 K N -0.560 119.891 120.400 0.084 0.000 2.057 225 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 225 K C 1.999 178.617 176.600 0.030 0.000 1.049 225 K CA 1.346 57.663 56.287 0.050 0.000 0.931 225 K CB -0.487 32.031 32.500 0.030 0.000 0.714 225 K HN 0.534 nan 8.250 nan 0.000 0.440 226 Q N -0.301 119.511 119.800 0.020 0.000 2.123 226 Q HA 0.017 4.357 4.340 -0.000 0.000 0.196 226 Q C 2.076 178.028 176.000 -0.080 0.000 0.958 226 Q CA 1.236 57.027 55.803 -0.020 0.000 0.841 226 Q CB 0.120 28.849 28.738 -0.014 0.000 0.915 226 Q HN 0.559 nan 8.270 nan 0.000 0.455 227 E N -0.696 119.431 120.200 -0.122 0.000 2.400 227 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 227 E C -0.360 175.784 176.600 -0.760 0.000 1.012 227 E CA 0.359 56.514 56.400 -0.407 0.000 0.875 227 E CB 0.552 29.988 29.700 -0.440 0.000 0.859 227 E HN 0.286 nan 8.360 nan 0.000 0.498 228 Y N 0.042 120.331 120.300 -0.018 0.000 2.473 228 Y HA 0.201 4.750 4.550 -0.000 0.000 0.345 228 Y C -1.873 174.011 175.900 -0.026 0.000 0.932 228 Y CA -1.981 56.101 58.100 -0.030 0.000 1.124 228 Y CB 0.783 39.231 38.460 -0.019 0.000 1.162 228 Y HN 0.029 nan 8.280 nan 0.000 0.629 229 P HA -0.194 nan 4.420 nan 0.000 0.218 229 P C 0.670 177.987 177.300 0.028 0.000 1.148 229 P CA 1.616 64.728 63.100 0.020 0.000 0.822 229 P CB 0.550 32.242 31.700 -0.013 0.000 0.784 230 E N -0.462 119.758 120.200 0.032 0.000 2.502 230 E HA 0.247 4.597 4.350 -0.000 0.000 0.194 230 E C 0.946 177.566 176.600 0.034 0.000 1.062 230 E CA 0.236 56.651 56.400 0.025 0.000 0.867 230 E CB -0.083 29.625 29.700 0.014 0.000 0.888 230 E HN 0.246 nan 8.360 nan 0.000 0.510 231 G N 0.773 109.610 108.800 0.062 0.000 2.655 231 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.680 231 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.680 231 G C -0.326 174.589 174.900 0.025 0.000 1.302 231 G CA -0.494 44.630 45.100 0.041 0.000 0.872 231 G HN 0.325 nan 8.290 nan 0.000 0.540 232 V N -2.554 117.344 119.914 -0.025 0.000 2.630 232 V HA 0.795 4.915 4.120 -0.000 0.000 0.305 232 V C 0.704 176.776 176.094 -0.037 0.000 1.046 232 V CA 0.229 62.493 62.300 -0.060 0.000 0.934 232 V CB 2.013 33.764 31.823 -0.121 0.000 1.003 232 V HN 0.725 nan 8.190 nan 0.000 0.451 233 D N 1.680 122.062 120.400 -0.030 0.000 2.271 233 D HA 0.145 4.785 4.640 -0.000 0.000 0.206 233 D C 0.282 176.572 176.300 -0.016 0.000 0.967 233 D CA 1.200 55.190 54.000 -0.017 0.000 0.867 233 D CB 1.129 41.923 40.800 -0.009 0.000 0.960 233 D HN 0.446 nan 8.370 nan 0.000 0.509 234 V N 1.168 121.070 119.914 -0.020 0.000 2.808 234 V HA 0.284 4.404 4.120 -0.000 0.000 0.308 234 V C -0.445 175.646 176.094 -0.004 0.000 1.099 234 V CA -0.853 61.443 62.300 -0.007 0.000 0.920 234 V CB 2.985 34.807 31.823 -0.001 0.000 1.014 234 V HN -0.272 nan 8.190 nan 0.000 0.425 235 V N 3.974 123.894 119.914 0.011 0.000 2.487 235 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 235 V C -1.129 175.018 176.094 0.088 0.000 1.028 235 V CA -0.731 61.585 62.300 0.027 0.000 0.860 235 V CB 1.817 33.631 31.823 -0.015 0.000 0.991 235 V HN 0.819 nan 8.190 nan 0.000 0.427 236 Y N 3.741 124.026 120.300 -0.026 0.000 2.676 236 Y HA 0.420 4.970 4.550 -0.000 0.000 0.338 236 Y C 0.428 176.338 175.900 0.016 0.000 1.057 236 Y CA -0.169 57.922 58.100 -0.014 0.000 1.314 236 Y CB 0.442 38.880 38.460 -0.035 0.000 1.164 236 Y HN 0.608 nan 8.280 nan 0.000 0.509 237 E N 2.828 122.994 120.200 -0.057 0.000 2.081 237 E HA 0.237 4.587 4.350 -0.000 0.000 0.276 237 E C -0.339 176.252 176.600 -0.015 0.000 0.950 237 E CA 0.031 56.443 56.400 0.021 0.000 0.776 237 E CB 1.717 31.486 29.700 0.115 0.000 1.094 237 E HN 0.667 nan 8.360 nan 0.000 0.402 238 S N 2.099 117.800 115.700 0.002 0.000 2.540 238 S HA 0.082 4.552 4.470 -0.000 0.000 0.222 238 S C 1.290 175.883 174.600 -0.012 0.000 1.008 238 S CA -0.206 57.985 58.200 -0.015 0.000 0.939 238 S CB 0.818 64.017 63.200 -0.001 0.000 0.865 238 S HN 0.316 nan 8.310 nan 0.000 0.499 239 V N 0.746 120.673 119.914 0.021 0.000 2.922 239 V HA 0.372 4.492 4.120 -0.000 0.000 0.242 239 V C 1.366 177.487 176.094 0.046 0.000 1.094 239 V CA 0.824 63.115 62.300 -0.015 0.000 1.106 239 V CB -0.577 31.215 31.823 -0.053 0.000 0.799 239 V HN 0.559 nan 8.190 nan 0.000 0.474 240 G N -0.337 108.542 108.800 0.132 0.000 2.642 240 G HA2 0.261 4.221 3.960 -0.000 0.000 0.231 240 G HA3 0.261 4.221 3.960 -0.000 0.000 0.231 240 G C 0.642 175.596 174.900 0.089 0.000 1.338 240 G CA -0.393 44.783 45.100 0.126 0.000 0.883 240 G HN 1.644 nan 8.290 nan 0.000 0.570 241 G N -1.000 107.812 108.800 0.021 0.000 2.614 241 G HA2 0.113 4.073 3.960 -0.000 0.000 0.303 241 G HA3 0.113 4.073 3.960 -0.000 0.000 0.303 241 G C 1.830 176.781 174.900 0.085 0.000 1.270 241 G CA 2.621 47.740 45.100 0.031 0.000 0.988 241 G HN 2.563 nan 8.290 nan 0.000 0.551 242 A N -1.828 121.017 122.820 0.041 0.000 1.972 242 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 242 A C 2.483 180.083 177.584 0.026 0.000 1.169 242 A CA 3.293 55.350 52.037 0.033 0.000 0.635 242 A CB -0.365 18.639 19.000 0.007 0.000 0.810 242 A HN 1.317 nan 8.150 nan 0.000 0.446 243 M N -1.509 118.093 119.600 0.004 0.000 2.132 243 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 243 M C 1.785 178.109 176.300 0.041 0.000 1.065 243 M CA 1.645 56.932 55.300 -0.021 0.000 1.122 243 M CB -0.677 31.876 32.600 -0.078 0.000 1.365 243 M HN 0.463 nan 8.290 nan 0.000 0.411 244 F N 0.732 120.659 119.950 -0.038 0.000 2.126 244 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 244 F C 1.726 177.513 175.800 -0.022 0.000 1.096 244 F CA 2.104 60.091 58.000 -0.022 0.000 1.255 244 F CB -0.496 38.493 39.000 -0.019 0.000 0.997 244 F HN 0.201 nan 8.300 nan 0.000 0.479 245 D N 0.690 121.144 120.400 0.090 0.000 2.097 245 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 245 D C 2.492 178.735 176.300 -0.094 0.000 0.989 245 D CA 1.633 55.629 54.000 -0.007 0.000 0.827 245 D CB -0.646 40.193 40.800 0.065 0.000 0.966 245 D HN 0.342 nan 8.370 nan 0.000 0.456 246 L N 0.712 121.900 121.223 -0.059 0.000 2.046 246 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 246 L C 2.561 179.373 176.870 -0.097 0.000 1.077 246 L CA 1.185 55.989 54.840 -0.059 0.000 0.747 246 L CB -0.422 41.616 42.059 -0.034 0.000 0.896 246 L HN -0.015 nan 8.230 nan 0.000 0.432 247 A N -0.389 122.348 122.820 -0.138 0.000 1.902 247 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 247 A C 2.326 179.784 177.584 -0.210 0.000 1.181 247 A CA 1.757 53.698 52.037 -0.160 0.000 0.623 247 A CB -0.819 18.082 19.000 -0.164 0.000 0.818 247 A HN 0.199 nan 8.150 nan 0.000 0.443 248 V N 0.737 120.452 119.914 -0.331 0.000 2.287 248 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 248 V C 2.151 178.151 176.094 -0.156 0.000 1.053 248 V CA 2.378 64.498 62.300 -0.300 0.000 1.027 248 V CB -0.842 30.750 31.823 -0.386 0.000 0.646 248 V HN 0.499 nan 8.190 nan 0.000 0.447 249 D N 0.337 120.665 120.400 -0.121 0.000 2.178 249 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 249 D C 1.986 178.257 176.300 -0.050 0.000 0.980 249 D CA 1.545 55.505 54.000 -0.067 0.000 0.842 249 D CB -0.185 40.587 40.800 -0.046 0.000 0.948 249 D HN 0.487 nan 8.370 nan 0.000 0.472 250 A N 0.058 122.842 122.820 -0.059 0.000 2.218 250 A HA 0.114 4.434 4.320 -0.000 0.000 0.209 250 A C 1.047 178.608 177.584 -0.040 0.000 1.168 250 A CA -0.163 51.852 52.037 -0.036 0.000 0.804 250 A CB -0.270 18.708 19.000 -0.037 0.000 0.834 250 A HN 0.143 nan 8.150 nan 0.000 0.482 251 L N 0.819 122.009 121.223 -0.056 0.000 2.490 251 L HA 0.242 4.582 4.340 -0.000 0.000 0.274 251 L C 1.032 177.887 176.870 -0.026 0.000 1.201 251 L CA -0.410 54.401 54.840 -0.047 0.000 0.869 251 L CB 0.532 42.556 42.059 -0.057 0.000 1.123 251 L HN 0.352 nan 8.230 nan 0.000 0.484 252 A N 2.996 125.806 122.820 -0.018 0.000 2.280 252 A HA 0.338 4.658 4.320 -0.000 0.000 0.268 252 A C 0.363 177.942 177.584 -0.008 0.000 1.111 252 A CA -0.428 51.605 52.037 -0.008 0.000 0.814 252 A CB 0.106 19.104 19.000 -0.003 0.000 1.093 252 A HN 0.689 nan 8.150 nan 0.000 0.498 253 T N 1.403 115.955 114.554 -0.004 0.000 2.908 253 T HA 0.210 4.560 4.350 -0.000 0.000 0.301 253 T C 0.538 175.237 174.700 -0.002 0.000 1.019 253 T CA 1.032 63.130 62.100 -0.003 0.000 1.152 253 T CB -0.016 68.851 68.868 -0.001 0.000 0.966 253 T HN 0.664 nan 8.240 nan 0.000 0.540 254 K N -0.164 120.235 120.400 -0.001 0.000 3.407 254 K HA -0.149 4.171 4.320 -0.000 0.000 0.312 254 K C 0.882 177.482 176.600 0.000 0.000 1.302 254 K CA 0.554 56.842 56.287 0.002 0.000 0.931 254 K CB -1.651 30.851 32.500 0.004 0.000 1.257 254 K HN 0.877 nan 8.250 nan 0.000 0.454 255 G N 0.870 109.667 108.800 -0.005 0.000 2.554 255 G HA2 0.241 4.201 3.960 -0.000 0.000 0.238 255 G HA3 0.241 4.201 3.960 -0.000 0.000 0.238 255 G C -0.365 174.532 174.900 -0.006 0.000 1.259 255 G CA -0.320 44.775 45.100 -0.010 0.000 0.843 255 G HN 0.194 nan 8.290 nan 0.000 0.582 256 R N 0.727 121.225 120.500 -0.003 0.000 2.409 256 R HA 0.340 4.680 4.340 -0.000 0.000 0.313 256 R C -0.847 175.456 176.300 0.006 0.000 0.953 256 R CA -0.721 55.384 56.100 0.009 0.000 0.849 256 R CB 2.118 32.430 30.300 0.020 0.000 1.171 256 R HN 0.417 nan 8.270 nan 0.000 0.458 257 L N 5.308 126.535 121.223 0.006 0.000 2.264 257 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 257 L C -0.751 176.153 176.870 0.057 0.000 1.044 257 L CA -0.615 54.230 54.840 0.008 0.000 0.807 257 L CB 0.756 42.788 42.059 -0.046 0.000 1.192 257 L HN 0.610 nan 8.230 nan 0.000 0.425 258 I N 5.844 126.444 120.570 0.049 0.000 2.315 258 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 258 I C -0.159 175.990 176.117 0.054 0.000 1.006 258 I CA -0.777 60.552 61.300 0.050 0.000 1.265 258 I CB 1.649 39.645 38.000 -0.007 0.000 1.387 258 I HN 0.271 nan 8.210 nan 0.000 0.475 259 V N 7.565 127.559 119.914 0.134 0.000 2.352 259 V HA 0.089 4.209 4.120 -0.000 0.000 0.253 259 V C 1.263 177.431 176.094 0.124 0.000 1.083 259 V CA 0.045 62.449 62.300 0.174 0.000 0.993 259 V CB 0.506 32.473 31.823 0.240 0.000 1.111 259 V HN 0.635 nan 8.190 nan 0.000 0.490 260 I N 2.836 123.397 120.570 -0.015 0.000 2.852 260 I HA 0.294 4.464 4.170 -0.000 0.000 0.264 260 I C 1.176 177.306 176.117 0.022 0.000 1.179 260 I CA 1.072 62.330 61.300 -0.070 0.000 1.480 260 I CB -0.202 37.518 38.000 -0.467 0.000 1.111 260 I HN 0.714 nan 8.210 nan 0.000 0.441 261 G N 0.850 109.668 108.800 0.030 0.000 2.430 261 G HA2 0.463 4.423 3.960 -0.000 0.000 0.300 261 G HA3 0.463 4.423 3.960 -0.000 0.000 0.300 261 G C -1.729 173.184 174.900 0.022 0.000 1.330 261 G CA -0.505 44.567 45.100 -0.046 0.000 0.813 261 G HN 0.033 nan 8.290 nan 0.000 0.487 262 F N -0.696 119.272 119.950 0.031 0.000 3.020 262 F HA 0.444 4.971 4.527 -0.000 0.000 0.389 262 F C 0.645 176.090 175.800 -0.591 0.000 1.265 262 F CA -0.925 56.983 58.000 -0.153 0.000 1.195 262 F CB 0.060 39.027 39.000 -0.055 0.000 2.250 262 F HN 0.470 nan 8.300 nan 0.000 0.627 263 I N 1.049 121.185 120.570 -0.723 0.000 2.567 263 I HA -0.220 3.950 4.170 -0.000 0.000 0.257 263 I C 2.201 178.082 176.117 -0.393 0.000 1.184 263 I CA 1.839 62.516 61.300 -1.038 0.000 1.451 263 I CB 0.250 37.946 38.000 -0.507 0.000 1.089 263 I HN 0.660 nan 8.210 nan 0.000 0.441 264 S N -0.156 115.447 115.700 -0.161 0.000 2.469 264 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 264 S C 1.777 176.415 174.600 0.063 0.000 0.998 264 S CA 0.917 59.113 58.200 -0.008 0.000 0.957 264 S CB -0.582 62.620 63.200 0.002 0.000 0.764 264 S HN 0.555 nan 8.310 nan 0.000 0.514 265 G N -0.961 107.898 108.800 0.097 0.000 2.939 265 G HA2 0.195 4.155 3.960 -0.000 0.000 0.216 265 G HA3 0.195 4.155 3.960 -0.000 0.000 0.216 265 G C 0.888 176.002 174.900 0.357 0.000 1.125 265 G CA -0.158 45.081 45.100 0.231 0.000 0.766 265 G HN 0.446 nan 8.290 nan 0.000 0.541 266 Y N 1.407 121.845 120.300 0.229 0.000 2.274 266 Y HA -0.085 4.465 4.550 -0.000 0.000 0.290 266 Y C 2.770 178.723 175.900 0.090 0.000 1.145 266 Y CA 0.618 58.827 58.100 0.181 0.000 1.203 266 Y CB -0.581 38.020 38.460 0.234 0.000 0.984 266 Y HN 0.313 nan 8.280 nan 0.000 0.533 267 Q N -0.148 119.768 119.800 0.193 0.000 2.435 267 Q HA -0.023 4.317 4.340 -0.000 0.000 0.207 267 Q C 1.017 177.064 176.000 0.079 0.000 0.956 267 Q CA 0.764 56.599 55.803 0.052 0.000 0.917 267 Q CB -0.154 28.571 28.738 -0.022 0.000 0.997 267 Q HN 0.457 nan 8.270 nan 0.000 0.497 268 T N -2.039 112.584 114.554 0.115 0.000 2.813 268 T HA 0.095 4.445 4.350 -0.000 0.000 0.297 268 T C -1.954 172.797 174.700 0.084 0.000 1.036 268 T CA -1.574 60.580 62.100 0.091 0.000 1.044 268 T CB 0.741 69.666 68.868 0.095 0.000 0.993 268 T HN -0.189 nan 8.240 nan 0.000 0.535 269 P HA -0.054 nan 4.420 nan 0.000 0.218 269 P C 1.626 178.962 177.300 0.059 0.000 1.148 269 P CA 1.421 64.553 63.100 0.053 0.000 0.822 269 P CB -0.151 31.573 31.700 0.039 0.000 0.784 270 T N -6.236 108.357 114.554 0.066 0.000 3.037 270 T HA 0.313 4.663 4.350 -0.000 0.000 0.251 270 T C 1.632 176.398 174.700 0.110 0.000 1.079 270 T CA 0.643 62.784 62.100 0.068 0.000 1.067 270 T CB -0.606 68.290 68.868 0.046 0.000 0.948 270 T HN 0.207 nan 8.240 nan 0.000 0.496 271 G N 1.312 110.203 108.800 0.152 0.000 2.179 271 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.260 271 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.260 271 G C -0.045 175.081 174.900 0.376 0.000 0.977 271 G CA 0.318 45.573 45.100 0.258 0.000 0.641 271 G HN 0.642 nan 8.290 nan 0.000 0.533 272 L N 0.469 121.819 121.223 0.213 0.000 2.399 272 L HA 0.732 5.072 4.340 -0.000 0.000 0.265 272 L C 0.603 177.509 176.870 0.061 0.000 1.089 272 L CA -0.601 54.300 54.840 0.103 0.000 0.802 272 L CB 1.800 43.838 42.059 -0.036 0.000 1.180 272 L HN 0.133 nan 8.230 nan 0.000 0.454 273 S N 0.793 116.454 115.700 -0.065 0.000 2.473 273 S HA 0.556 5.026 4.470 -0.000 0.000 0.307 273 S C -2.449 172.076 174.600 -0.125 0.000 1.094 273 S CA -1.278 56.893 58.200 -0.048 0.000 1.070 273 S CB 1.474 64.668 63.200 -0.009 0.000 1.019 273 S HN 0.289 nan 8.310 nan 0.000 0.480 274 P HA 0.230 nan 4.420 nan 0.000 0.271 274 P C -0.987 176.275 177.300 -0.063 0.000 1.226 274 P CA -0.319 62.742 63.100 -0.064 0.000 0.765 274 P CB 0.497 32.184 31.700 -0.023 0.000 0.835 275 V N 0.218 120.083 119.914 -0.082 0.000 3.001 275 V HA 0.536 4.656 4.120 -0.000 0.000 0.314 275 V C -0.184 175.931 176.094 0.034 0.000 1.099 275 V CA -1.068 61.225 62.300 -0.011 0.000 0.989 275 V CB 2.271 34.017 31.823 -0.129 0.000 1.040 275 V HN 0.071 nan 8.190 nan 0.000 0.434 276 K N 1.860 122.321 120.400 0.101 0.000 2.171 276 K HA 0.645 4.965 4.320 -0.000 0.000 0.274 276 K C 0.870 177.527 176.600 0.095 0.000 1.110 276 K CA 0.357 56.688 56.287 0.074 0.000 0.952 276 K CB 0.188 32.726 32.500 0.063 0.000 1.309 276 K HN 1.166 nan 8.250 nan 0.000 0.414 277 A N 1.346 124.201 122.820 0.058 0.000 2.167 277 A HA 0.279 4.598 4.320 -0.000 0.000 0.208 277 A C 2.214 179.821 177.584 0.038 0.000 1.198 277 A CA 0.742 52.815 52.037 0.060 0.000 0.863 277 A CB -0.034 18.972 19.000 0.010 0.000 0.904 277 A HN 0.696 nan 8.150 nan 0.000 0.484 278 G N 0.404 109.218 108.800 0.024 0.000 2.432 278 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 278 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 278 G C 1.423 176.334 174.900 0.019 0.000 1.135 278 G CA 1.883 46.993 45.100 0.016 0.000 0.767 278 G HN 0.683 nan 8.290 nan 0.000 0.550 279 T N -1.547 113.022 114.554 0.025 0.000 3.105 279 T HA 0.281 4.631 4.350 -0.000 0.000 0.253 279 T C 1.946 176.660 174.700 0.024 0.000 1.047 279 T CA 0.092 62.204 62.100 0.020 0.000 0.944 279 T CB 0.315 69.193 68.868 0.015 0.000 1.016 279 T HN 0.037 nan 8.240 nan 0.000 0.544 280 L N 2.442 123.689 121.223 0.039 0.000 1.994 280 L HA 0.179 4.519 4.340 -0.000 0.000 0.208 280 L C -0.925 175.965 176.870 0.033 0.000 1.071 280 L CA 1.758 56.627 54.840 0.048 0.000 0.745 280 L CB -1.147 40.969 42.059 0.095 0.000 0.892 280 L HN 0.083 nan 8.230 nan 0.000 0.431 281 P HA -0.153 nan 4.420 nan 0.000 0.216 281 P C 1.537 178.846 177.300 0.015 0.000 1.150 281 P CA 1.978 65.092 63.100 0.023 0.000 0.837 281 P CB -0.213 31.498 31.700 0.019 0.000 0.786 282 A N 0.099 122.927 122.820 0.013 0.000 1.877 282 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 282 A C 2.114 179.701 177.584 0.004 0.000 1.186 282 A CA 1.832 53.874 52.037 0.008 0.000 0.620 282 A CB -1.065 17.939 19.000 0.007 0.000 0.822 282 A HN 0.137 nan 8.150 nan 0.000 0.443 283 K N -0.400 120.002 120.400 0.003 0.000 2.097 283 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 283 K C 1.864 178.460 176.600 -0.007 0.000 1.049 283 K CA 1.282 57.565 56.287 -0.006 0.000 0.933 283 K CB -0.363 32.128 32.500 -0.015 0.000 0.717 283 K HN 0.461 nan 8.250 nan 0.000 0.442 284 L N 0.869 122.092 121.223 -0.001 0.000 2.056 284 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 284 L C 2.473 179.345 176.870 0.004 0.000 1.078 284 L CA 0.748 55.589 54.840 0.002 0.000 0.749 284 L CB -0.371 41.695 42.059 0.013 0.000 0.901 284 L HN 0.207 nan 8.230 nan 0.000 0.433 285 L N 0.061 121.288 121.223 0.006 0.000 2.017 285 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 285 L C 2.635 179.507 176.870 0.003 0.000 1.073 285 L CA 1.638 56.481 54.840 0.006 0.000 0.745 285 L CB -0.196 41.867 42.059 0.007 0.000 0.894 285 L HN 0.133 nan 8.230 nan 0.000 0.432 286 K N -0.359 120.041 120.400 0.001 0.000 2.209 286 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 286 K C 1.537 178.136 176.600 -0.002 0.000 1.048 286 K CA 1.344 57.631 56.287 -0.000 0.000 0.940 286 K CB 0.053 32.552 32.500 -0.002 0.000 0.729 286 K HN 0.364 nan 8.250 nan 0.000 0.451 287 K N -0.218 120.180 120.400 -0.003 0.000 2.358 287 K HA 0.149 4.469 4.320 -0.000 0.000 0.200 287 K C -0.082 176.517 176.600 -0.001 0.000 1.030 287 K CA 0.028 56.312 56.287 -0.004 0.000 1.097 287 K CB 0.932 33.426 32.500 -0.010 0.000 0.862 287 K HN -0.124 nan 8.250 nan 0.000 0.534 288 S N 0.882 116.582 115.700 0.002 0.000 3.549 288 S HA -0.216 4.254 4.470 -0.000 0.000 0.366 288 S C -0.051 174.552 174.600 0.005 0.000 1.012 288 S CA 0.603 58.806 58.200 0.005 0.000 1.141 288 S CB -1.195 62.008 63.200 0.005 0.000 0.910 288 S HN 0.574 nan 8.310 nan 0.000 0.471 289 A N 0.855 123.677 122.820 0.003 0.000 2.282 289 A HA 0.921 5.241 4.320 -0.000 0.000 0.324 289 A C 0.316 177.906 177.584 0.010 0.000 1.119 289 A CA 0.088 52.125 52.037 0.001 0.000 0.880 289 A CB 1.442 20.435 19.000 -0.011 0.000 1.294 289 A HN 1.151 nan 8.150 nan 0.000 0.493 290 S N -1.162 114.546 115.700 0.013 0.000 2.569 290 S HA 0.709 5.179 4.470 -0.000 0.000 0.280 290 S C -1.253 173.370 174.600 0.039 0.000 1.111 290 S CA -0.625 57.593 58.200 0.030 0.000 0.887 290 S CB 1.427 64.650 63.200 0.038 0.000 1.095 290 S HN 0.954 nan 8.310 nan 0.000 0.476 291 V N 2.261 122.215 119.914 0.066 0.000 2.407 291 V HA 0.635 4.755 4.120 -0.000 0.000 0.291 291 V C -0.730 175.433 176.094 0.115 0.000 1.018 291 V CA -0.329 62.035 62.300 0.106 0.000 0.842 291 V CB 1.228 33.146 31.823 0.158 0.000 0.996 291 V HN 0.970 nan 8.190 nan 0.000 0.426 292 Q N 3.707 123.582 119.800 0.125 0.000 2.310 292 Q HA 0.677 5.017 4.340 -0.000 0.000 0.270 292 Q C -0.068 176.037 176.000 0.175 0.000 1.025 292 Q CA -0.104 55.782 55.803 0.138 0.000 0.772 292 Q CB 1.873 30.688 28.738 0.127 0.000 1.253 292 Q HN 0.852 nan 8.270 nan 0.000 0.450 293 G N 2.559 111.473 108.800 0.189 0.000 2.503 293 G HA2 0.470 4.430 3.960 -0.000 0.000 0.257 293 G HA3 0.470 4.430 3.960 -0.000 0.000 0.257 293 G C -1.508 173.587 174.900 0.326 0.000 1.214 293 G CA -0.289 44.947 45.100 0.226 0.000 0.839 293 G HN 0.577 nan 8.290 nan 0.000 0.559 294 F N 1.419 121.471 119.950 0.170 0.000 2.573 294 F HA 0.632 5.159 4.527 -0.000 0.000 0.316 294 F C -1.904 174.066 175.800 0.284 0.000 1.148 294 F CA -1.497 56.623 58.000 0.201 0.000 0.940 294 F CB 1.979 41.006 39.000 0.046 0.000 1.214 294 F HN 0.371 nan 8.300 nan 0.000 0.448 295 F N 7.986 127.646 119.950 -0.484 0.000 2.499 295 F HA 0.367 4.894 4.527 0.000 0.000 0.333 295 F C 0.115 175.530 175.800 -0.642 0.000 1.138 295 F CA -1.104 56.641 58.000 -0.425 0.000 0.945 295 F CB 1.581 40.363 39.000 -0.363 0.000 1.181 295 F HN 0.537 nan 8.300 nan 0.000 0.435 296 L N 4.773 125.548 121.223 -0.748 0.000 2.051 296 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 296 L C 1.590 178.171 176.870 -0.482 0.000 1.076 296 L CA 2.041 56.604 54.840 -0.460 0.000 0.758 296 L CB -0.676 41.278 42.059 -0.175 0.000 0.890 296 L HN 0.647 nan 8.230 nan 0.000 0.433 297 N N -1.088 117.035 118.700 -0.961 0.000 2.520 297 N HA -0.133 4.606 4.740 -0.000 0.000 0.185 297 N C 1.303 176.616 175.510 -0.329 0.000 1.068 297 N CA 1.051 53.714 53.050 -0.645 0.000 0.911 297 N CB -0.461 37.567 38.487 -0.764 0.000 0.961 297 N HN 0.660 nan 8.380 nan 0.000 0.446 298 H N -2.186 116.763 119.070 -0.202 0.000 2.539 298 H HA 0.122 4.678 4.556 -0.000 0.000 0.267 298 H C 0.108 175.212 175.328 -0.372 0.000 0.982 298 H CA 0.313 56.241 56.048 -0.199 0.000 1.146 298 H CB 0.264 29.915 29.762 -0.186 0.000 1.382 298 H HN 0.220 nan 8.280 nan 0.000 0.577 299 Y N -0.139 120.145 120.300 -0.027 0.000 2.716 299 Y HA 0.165 4.715 4.550 -0.000 0.000 0.260 299 Y C 1.080 177.031 175.900 0.086 0.000 1.141 299 Y CA -0.211 57.921 58.100 0.052 0.000 1.168 299 Y CB 0.426 38.951 38.460 0.107 0.000 1.189 299 Y HN 0.125 nan 8.280 nan 0.000 0.549 300 L N -0.339 120.954 121.223 0.118 0.000 2.265 300 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 300 L C 2.336 179.290 176.870 0.140 0.000 1.117 300 L CA 1.663 56.565 54.840 0.103 0.000 0.782 300 L CB -0.416 41.630 42.059 -0.023 0.000 0.914 300 L HN 0.375 nan 8.230 nan 0.000 0.441 301 S N -0.895 114.873 115.700 0.113 0.000 2.474 301 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 301 S C 1.693 176.381 174.600 0.147 0.000 0.997 301 S CA 0.597 58.861 58.200 0.106 0.000 0.949 301 S CB -0.106 63.137 63.200 0.071 0.000 0.766 301 S HN 0.330 nan 8.310 nan 0.000 0.517 302 K N -0.056 120.469 120.400 0.210 0.000 2.367 302 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 302 K C 1.220 177.924 176.600 0.174 0.000 1.027 302 K CA 0.103 56.514 56.287 0.207 0.000 1.075 302 K CB -0.490 32.178 32.500 0.279 0.000 0.845 302 K HN 0.574 nan 8.250 nan 0.000 0.529 303 Y N 2.333 122.677 120.300 0.073 0.000 2.163 303 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 303 Y C 2.720 178.612 175.900 -0.013 0.000 1.136 303 Y CA 1.958 60.076 58.100 0.030 0.000 1.147 303 Y CB 0.165 38.639 38.460 0.023 0.000 0.987 303 Y HN 0.131 nan 8.280 nan 0.000 0.509 304 Q N 0.019 119.938 119.800 0.197 0.000 2.096 304 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 304 Q C 2.281 178.257 176.000 -0.040 0.000 0.982 304 Q CA 1.910 57.772 55.803 0.097 0.000 0.850 304 Q CB -0.382 28.421 28.738 0.108 0.000 0.901 304 Q HN 0.582 nan 8.270 nan 0.000 0.422 305 A N 0.418 123.218 122.820 -0.034 0.000 1.898 305 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 305 A C 2.277 179.737 177.584 -0.206 0.000 1.181 305 A CA 1.502 53.499 52.037 -0.066 0.000 0.620 305 A CB -1.039 17.964 19.000 0.005 0.000 0.819 305 A HN 0.553 nan 8.150 nan 0.000 0.442 306 A N -0.890 121.737 122.820 -0.321 0.000 1.883 306 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 306 A C 2.189 179.354 177.584 -0.699 0.000 1.186 306 A CA 2.354 53.924 52.037 -0.778 0.000 0.624 306 A CB -0.514 18.142 19.000 -0.573 0.000 0.822 306 A HN 0.520 nan 8.150 nan 0.000 0.444 307 M N 0.097 119.376 119.600 -0.534 0.000 2.175 307 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 307 M C 2.157 178.302 176.300 -0.258 0.000 1.063 307 M CA 1.933 56.978 55.300 -0.425 0.000 1.119 307 M CB -0.544 31.822 32.600 -0.391 0.000 1.377 307 M HN 0.331 nan 8.290 nan 0.000 0.415 308 S N -1.068 114.515 115.700 -0.194 0.000 2.356 308 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 308 S C 1.978 176.542 174.600 -0.060 0.000 1.032 308 S CA 1.534 59.672 58.200 -0.104 0.000 1.005 308 S CB -0.695 62.462 63.200 -0.072 0.000 0.867 308 S HN 0.688 nan 8.310 nan 0.000 0.449 309 H N 0.707 119.636 119.070 -0.236 0.000 2.357 309 H HA 0.065 4.621 4.556 0.000 0.000 0.301 309 H C 2.063 177.289 175.328 -0.171 0.000 1.082 309 H CA 1.002 56.944 56.048 -0.177 0.000 1.342 309 H CB -0.074 29.592 29.762 -0.160 0.000 1.389 309 H HN 0.234 nan 8.280 nan 0.000 0.511 310 L N 0.337 121.396 121.223 -0.274 0.000 2.012 310 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 310 L C 2.671 179.458 176.870 -0.137 0.000 1.073 310 L CA 0.903 55.575 54.840 -0.280 0.000 0.748 310 L CB -0.315 41.519 42.059 -0.375 0.000 0.891 310 L HN 0.310 nan 8.230 nan 0.000 0.431 311 L N -0.471 120.688 121.223 -0.107 0.000 2.083 311 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 311 L C 2.581 179.450 176.870 -0.000 0.000 1.083 311 L CA 1.343 56.154 54.840 -0.048 0.000 0.752 311 L CB -0.177 41.824 42.059 -0.098 0.000 0.899 311 L HN 0.259 nan 8.230 nan 0.000 0.433 312 E N -0.677 119.530 120.200 0.011 0.000 2.051 312 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 312 E C 2.268 178.901 176.600 0.056 0.000 0.991 312 E CA 1.516 57.947 56.400 0.052 0.000 0.799 312 E CB -0.054 29.712 29.700 0.110 0.000 0.748 312 E HN 0.471 nan 8.360 nan 0.000 0.449 313 M N -0.065 119.552 119.600 0.029 0.000 2.175 313 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 313 M C 2.694 179.017 176.300 0.038 0.000 1.063 313 M CA 0.730 56.039 55.300 0.015 0.000 1.119 313 M CB -0.319 32.248 32.600 -0.055 0.000 1.377 313 M HN 0.345 nan 8.290 nan 0.000 0.415 314 C N 0.350 119.681 119.300 0.052 0.000 2.442 314 C HA -0.118 4.342 4.460 -0.000 0.000 0.279 314 C C 2.669 177.726 174.990 0.113 0.000 1.237 314 C CA 1.077 60.153 59.018 0.096 0.000 1.722 314 C CB -0.706 27.125 27.740 0.151 0.000 2.056 314 C HN 0.386 nan 8.230 nan 0.000 0.469 315 V N 2.008 122.007 119.914 0.141 0.000 2.515 315 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 315 V C 2.678 178.820 176.094 0.080 0.000 1.058 315 V CA 2.336 64.720 62.300 0.140 0.000 1.064 315 V CB -0.824 31.075 31.823 0.126 0.000 0.675 315 V HN 0.841 nan 8.190 nan 0.000 0.461 316 S N -0.138 115.599 115.700 0.062 0.000 2.522 316 S HA 0.204 4.674 4.470 -0.000 0.000 0.227 316 S C 1.703 176.325 174.600 0.037 0.000 0.986 316 S CA 0.775 59.002 58.200 0.046 0.000 0.929 316 S CB 0.373 63.599 63.200 0.043 0.000 0.769 316 S HN 1.168 nan 8.310 nan 0.000 0.529 317 G N 1.149 109.972 108.800 0.039 0.000 2.141 317 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.242 317 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.242 317 G C 0.215 175.128 174.900 0.021 0.000 0.982 317 G CA 0.256 45.373 45.100 0.027 0.000 0.662 317 G HN 0.502 nan 8.290 nan 0.000 0.527 318 D N -0.589 119.826 120.400 0.025 0.000 2.339 318 D HA 0.279 4.919 4.640 -0.000 0.000 0.217 318 D C 0.437 176.746 176.300 0.015 0.000 1.050 318 D CA 0.388 54.398 54.000 0.016 0.000 0.856 318 D CB 0.567 41.380 40.800 0.021 0.000 0.922 318 D HN 0.394 nan 8.370 nan 0.000 0.518 319 L N 0.690 121.933 121.223 0.033 0.000 2.476 319 L HA 0.265 4.605 4.340 -0.000 0.000 0.269 319 L C -1.028 175.889 176.870 0.077 0.000 0.965 319 L CA -0.803 54.076 54.840 0.064 0.000 0.845 319 L CB 2.166 44.283 42.059 0.097 0.000 1.259 319 L HN -0.357 nan 8.230 nan 0.000 0.403 320 V N 3.974 123.915 119.914 0.045 0.000 2.508 320 V HA 0.174 4.294 4.120 -0.000 0.000 0.281 320 V C -0.078 176.053 176.094 0.061 0.000 1.041 320 V CA -0.172 62.147 62.300 0.032 0.000 1.016 320 V CB 0.911 32.723 31.823 -0.018 0.000 0.984 320 V HN 0.892 nan 8.190 nan 0.000 0.478 321 C N 4.558 123.909 119.300 0.084 0.000 2.717 321 C HA 0.362 4.822 4.460 -0.000 0.000 0.306 321 C C 0.478 175.485 174.990 0.028 0.000 1.225 321 C CA -0.902 58.193 59.018 0.129 0.000 1.658 321 C CB -0.922 26.940 27.740 0.204 0.000 1.714 321 C HN 0.920 nan 8.230 nan 0.000 0.463 322 E N 1.401 121.594 120.200 -0.013 0.000 2.376 322 E HA 0.300 4.650 4.350 -0.000 0.000 0.266 322 E C -0.537 176.018 176.600 -0.075 0.000 1.009 322 E CA 0.396 56.773 56.400 -0.038 0.000 0.902 322 E CB 0.576 30.238 29.700 -0.064 0.000 0.972 322 E HN 0.443 nan 8.360 nan 0.000 0.439 323 V N 4.917 124.781 119.914 -0.084 0.000 2.448 323 V HA 0.229 4.349 4.120 -0.000 0.000 0.295 323 V C -0.513 175.541 176.094 -0.067 0.000 1.025 323 V CA -0.817 61.439 62.300 -0.073 0.000 0.859 323 V CB 1.859 33.618 31.823 -0.108 0.000 0.988 323 V HN 0.661 nan 8.190 nan 0.000 0.431 324 D N 4.208 124.600 120.400 -0.015 0.000 2.473 324 D HA 0.321 4.961 4.640 -0.000 0.000 0.226 324 D C 0.418 176.772 176.300 0.089 0.000 1.089 324 D CA -0.153 53.864 54.000 0.027 0.000 0.883 324 D CB 1.424 42.289 40.800 0.108 0.000 1.029 324 D HN 0.454 nan 8.370 nan 0.000 0.517 325 L N 2.257 123.474 121.223 -0.010 0.000 2.627 325 L HA 0.197 4.537 4.340 -0.000 0.000 0.232 325 L C 1.641 178.270 176.870 -0.403 0.000 1.150 325 L CA 0.314 55.152 54.840 -0.003 0.000 0.917 325 L CB 0.075 42.128 42.059 -0.011 0.000 1.104 325 L HN 0.697 nan 8.230 nan 0.000 0.445 326 G N -0.532 107.895 108.800 -0.622 0.000 2.148 326 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 326 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 326 G C 0.598 175.009 174.900 -0.815 0.000 0.981 326 G CA 0.427 44.710 45.100 -1.361 0.000 0.670 326 G HN 0.369 nan 8.290 nan 0.000 0.528 327 D N -0.169 119.963 120.400 -0.447 0.000 2.311 327 D HA -0.020 4.620 4.640 -0.000 0.000 0.212 327 D C 2.271 178.435 176.300 -0.227 0.000 0.972 327 D CA 0.889 54.720 54.000 -0.283 0.000 0.887 327 D CB 0.094 40.789 40.800 -0.175 0.000 0.915 327 D HN 0.565 nan 8.370 nan 0.000 0.497 328 L N 0.244 121.331 121.223 -0.226 0.000 2.857 328 L HA 0.113 4.453 4.340 -0.000 0.000 0.249 328 L C 0.946 177.748 176.870 -0.114 0.000 1.172 328 L CA -0.249 54.514 54.840 -0.128 0.000 0.980 328 L CB 0.410 42.431 42.059 -0.064 0.000 1.299 328 L HN -0.125 nan 8.230 nan 0.000 0.535 329 S N -0.917 114.620 115.700 -0.271 0.000 2.634 329 S HA 0.329 4.798 4.470 -0.000 0.000 0.261 329 S C -1.531 173.002 174.600 -0.110 0.000 1.271 329 S CA -0.933 57.126 58.200 -0.235 0.000 0.985 329 S CB 0.885 63.709 63.200 -0.627 0.000 0.968 329 S HN -0.122 nan 8.310 nan 0.000 0.568 330 P HA -0.050 nan 4.420 nan 0.000 0.215 330 P C 0.818 178.103 177.300 -0.024 0.000 1.157 330 P CA 1.298 64.402 63.100 0.006 0.000 0.868 330 P CB -0.010 31.723 31.700 0.054 0.000 0.788 331 E N -0.802 119.381 120.200 -0.028 0.000 2.479 331 E HA 0.284 4.634 4.350 -0.000 0.000 0.193 331 E C 0.959 177.509 176.600 -0.083 0.000 1.049 331 E CA 0.271 56.654 56.400 -0.028 0.000 0.870 331 E CB -0.003 29.707 29.700 0.018 0.000 0.944 331 E HN 0.183 nan 8.360 nan 0.000 0.492 332 G N 2.434 111.134 108.800 -0.168 0.000 2.660 332 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.215 332 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.215 332 G C -0.355 174.321 174.900 -0.373 0.000 1.345 332 G CA -0.424 44.537 45.100 -0.231 0.000 0.877 332 G HN 0.298 nan 8.290 nan 0.000 0.549 333 R N -0.633 119.681 120.500 -0.310 0.000 2.523 333 R HA 0.142 4.482 4.340 -0.000 0.000 0.281 333 R C 0.011 176.165 176.300 -0.244 0.000 0.969 333 R CA 0.164 56.062 56.100 -0.336 0.000 1.093 333 R CB -0.317 29.889 30.300 -0.156 0.000 0.917 333 R HN 0.339 nan 8.270 nan 0.000 0.408 334 F N 3.720 123.621 119.950 -0.082 0.000 2.556 334 F HA 0.110 4.637 4.527 -0.000 0.000 0.344 334 F C 0.500 176.276 175.800 -0.040 0.000 1.255 334 F CA 0.225 58.182 58.000 -0.072 0.000 1.091 334 F CB 0.261 39.210 39.000 -0.086 0.000 1.325 334 F HN 0.302 nan 8.300 nan 0.000 0.627 335 T N 1.876 116.499 114.554 0.115 0.000 2.797 335 T HA 0.684 5.033 4.350 -0.000 0.000 0.279 335 T C 0.230 174.952 174.700 0.037 0.000 0.991 335 T CA -0.273 61.858 62.100 0.053 0.000 0.979 335 T CB 1.444 70.322 68.868 0.017 0.000 0.943 335 T HN 0.974 nan 8.240 nan 0.000 0.444 336 G N 1.569 110.373 108.800 0.007 0.000 2.733 336 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 336 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 336 G C 0.559 175.450 174.900 -0.014 0.000 1.373 336 G CA -0.587 44.511 45.100 -0.003 0.000 0.838 336 G HN 0.725 nan 8.290 nan 0.000 0.588 337 L N 0.765 121.977 121.223 -0.019 0.000 2.079 337 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 337 L C 3.215 180.077 176.870 -0.013 0.000 1.081 337 L CA 2.528 57.336 54.840 -0.054 0.000 0.752 337 L CB -0.709 41.342 42.059 -0.013 0.000 0.896 337 L HN 0.987 nan 8.230 nan 0.000 0.433 338 E N -0.762 119.493 120.200 0.092 0.000 2.265 338 E HA -0.196 4.153 4.350 -0.000 0.000 0.196 338 E C 1.997 178.737 176.600 0.232 0.000 0.996 338 E CA 1.045 57.584 56.400 0.232 0.000 0.832 338 E CB -1.071 28.720 29.700 0.153 0.000 0.756 338 E HN 0.742 nan 8.360 nan 0.000 0.491 339 S N 0.117 115.872 115.700 0.092 0.000 2.515 339 S HA 0.073 4.543 4.470 -0.000 0.000 0.231 339 S C 1.971 176.515 174.600 -0.093 0.000 0.987 339 S CA 0.725 58.972 58.200 0.078 0.000 0.936 339 S CB -0.744 62.539 63.200 0.139 0.000 0.766 339 S HN 0.519 nan 8.310 nan 0.000 0.528 340 I N 0.398 120.832 120.570 -0.226 0.000 2.361 340 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 340 I C 1.897 177.713 176.117 -0.502 0.000 1.133 340 I CA 1.316 62.303 61.300 -0.523 0.000 1.413 340 I CB -0.431 37.090 38.000 -0.798 0.000 1.073 340 I HN 0.250 nan 8.210 nan 0.000 0.424 341 F N 0.739 120.618 119.950 -0.118 0.000 2.134 341 F HA -0.156 4.371 4.527 0.000 0.000 0.299 341 F C 2.700 178.451 175.800 -0.082 0.000 1.097 341 F CA 1.271 59.263 58.000 -0.014 0.000 1.264 341 F CB -0.614 38.447 39.000 0.102 0.000 1.001 341 F HN -0.132 nan 8.300 nan 0.000 0.479 342 R N 0.172 120.737 120.500 0.108 0.000 2.091 342 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 342 R C 2.411 178.638 176.300 -0.122 0.000 1.136 342 R CA 1.297 57.434 56.100 0.062 0.000 0.959 342 R CB -0.833 29.555 30.300 0.146 0.000 0.856 342 R HN 0.328 nan 8.270 nan 0.000 0.437 343 A N 0.549 123.058 122.820 -0.518 0.000 1.897 343 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 343 A C 2.365 179.740 177.584 -0.348 0.000 1.181 343 A CA 1.104 52.592 52.037 -0.915 0.000 0.620 343 A CB -0.456 17.773 19.000 -1.284 0.000 0.821 343 A HN 0.100 nan 8.150 nan 0.000 0.443 344 V N 0.882 120.599 119.914 -0.329 0.000 2.287 344 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 344 V C 2.439 178.585 176.094 0.087 0.000 1.053 344 V CA 2.436 64.629 62.300 -0.179 0.000 1.027 344 V CB -1.128 30.400 31.823 -0.492 0.000 0.646 344 V HN 0.732 nan 8.190 nan 0.000 0.447 345 N N -0.742 118.007 118.700 0.081 0.000 2.149 345 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 345 N C 1.775 177.412 175.510 0.211 0.000 1.019 345 N CA 1.651 54.805 53.050 0.173 0.000 0.857 345 N CB -0.363 38.220 38.487 0.160 0.000 0.997 345 N HN 0.566 nan 8.380 nan 0.000 0.426 346 Y N 0.679 121.008 120.300 0.047 0.000 2.181 346 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 346 Y C 2.427 178.351 175.900 0.040 0.000 1.146 346 Y CA 1.816 59.961 58.100 0.075 0.000 1.164 346 Y CB -0.442 38.101 38.460 0.139 0.000 0.982 346 Y HN 0.174 nan 8.280 nan 0.000 0.515 347 M N -1.570 118.060 119.600 0.050 0.000 2.086 347 M HA -0.279 4.201 4.480 -0.000 0.000 0.261 347 M C 1.386 177.561 176.300 -0.208 0.000 1.067 347 M CA 1.975 57.199 55.300 -0.126 0.000 1.116 347 M CB -0.411 32.094 32.600 -0.159 0.000 1.348 347 M HN 0.313 nan 8.290 nan 0.000 0.407 348 Y N -0.458 119.840 120.300 -0.003 0.000 2.583 348 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 348 Y C 1.887 177.788 175.900 0.002 0.000 1.157 348 Y CA 0.623 58.732 58.100 0.014 0.000 1.315 348 Y CB -0.086 38.403 38.460 0.048 0.000 1.021 348 Y HN 0.273 nan 8.280 nan 0.000 0.536 349 M N -1.158 118.483 119.600 0.067 0.000 2.556 349 M HA 0.227 4.707 4.480 -0.000 0.000 0.245 349 M C 1.425 177.680 176.300 -0.075 0.000 1.128 349 M CA 0.973 56.279 55.300 0.010 0.000 1.069 349 M CB -0.565 32.039 32.600 0.007 0.000 1.469 349 M HN 0.393 nan 8.290 nan 0.000 0.494 350 G N 1.535 110.253 108.800 -0.136 0.000 2.198 350 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 350 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 350 G C 0.770 175.526 174.900 -0.239 0.000 1.042 350 G CA 0.196 45.204 45.100 -0.152 0.000 0.791 350 G HN 0.317 nan 8.290 nan 0.000 0.502 351 K N 0.284 120.405 120.400 -0.465 0.000 2.356 351 K HA 0.055 4.374 4.320 -0.000 0.000 0.195 351 K C 1.274 177.555 176.600 -0.531 0.000 1.037 351 K CA 0.454 56.374 56.287 -0.612 0.000 1.014 351 K CB 0.012 31.875 32.500 -1.063 0.000 0.815 351 K HN 0.799 nan 8.250 nan 0.000 0.507 352 N N 1.025 119.465 118.700 -0.433 0.000 2.530 352 N HA 0.049 4.789 4.740 -0.000 0.000 0.277 352 N C -0.792 174.652 175.510 -0.110 0.000 1.168 352 N CA 0.113 53.105 53.050 -0.095 0.000 0.979 352 N CB 1.004 39.519 38.487 0.047 0.000 1.141 352 N HN -0.303 nan 8.380 nan 0.000 0.459 353 T N 0.581 115.060 114.554 -0.126 0.000 2.815 353 T HA 0.639 4.989 4.350 -0.000 0.000 0.289 353 T C 0.427 174.913 174.700 -0.358 0.000 1.000 353 T CA 0.276 62.187 62.100 -0.313 0.000 0.958 353 T CB 0.706 69.298 68.868 -0.460 0.000 0.944 353 T HN 0.959 nan 8.240 nan 0.000 0.442 354 G N 3.027 111.633 108.800 -0.323 0.000 2.681 354 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.220 354 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.220 354 G C -0.572 174.283 174.900 -0.075 0.000 1.353 354 G CA -0.669 44.307 45.100 -0.207 0.000 0.872 354 G HN 0.842 nan 8.290 nan 0.000 0.557 355 K N 0.230 120.612 120.400 -0.030 0.000 2.339 355 K HA 0.523 4.843 4.320 -0.000 0.000 0.286 355 K C 0.779 177.414 176.600 0.059 0.000 1.050 355 K CA -0.367 55.944 56.287 0.039 0.000 0.956 355 K CB 0.136 32.684 32.500 0.080 0.000 0.990 355 K HN 0.474 nan 8.250 nan 0.000 0.475 356 I N 5.318 125.938 120.570 0.084 0.000 2.517 356 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 356 I C -0.463 175.710 176.117 0.094 0.000 1.106 356 I CA -0.388 60.983 61.300 0.117 0.000 1.402 356 I CB 0.532 38.582 38.000 0.083 0.000 1.399 356 I HN 0.265 nan 8.210 nan 0.000 0.535 357 V N 7.253 127.248 119.914 0.135 0.000 2.789 357 V HA 0.425 4.545 4.120 -0.000 0.000 0.311 357 V C -0.168 176.049 176.094 0.204 0.000 1.073 357 V CA -0.720 61.662 62.300 0.137 0.000 0.921 357 V CB 2.467 34.342 31.823 0.087 0.000 1.009 357 V HN 0.361 nan 8.190 nan 0.000 0.426 358 V N 2.912 122.929 119.914 0.172 0.000 2.513 358 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 358 V C -0.098 176.121 176.094 0.207 0.000 1.035 358 V CA -0.542 61.854 62.300 0.159 0.000 0.889 358 V CB 1.841 33.648 31.823 -0.026 0.000 0.988 358 V HN 0.982 nan 8.190 nan 0.000 0.440 359 E N 4.112 124.417 120.200 0.175 0.000 2.191 359 E HA 0.541 4.891 4.350 -0.000 0.000 0.278 359 E C -1.357 175.186 176.600 -0.095 0.000 0.972 359 E CA -0.632 55.779 56.400 0.018 0.000 0.804 359 E CB 1.307 31.049 29.700 0.070 0.000 1.110 359 E HN 0.618 nan 8.360 nan 0.000 0.394 360 L N 6.566 127.657 121.223 -0.220 0.000 2.356 360 L HA 0.395 4.735 4.340 -0.000 0.000 0.264 360 L C -2.130 174.617 176.870 -0.204 0.000 1.029 360 L CA -1.979 52.762 54.840 -0.165 0.000 0.897 360 L CB 0.869 42.840 42.059 -0.145 0.000 1.256 360 L HN 0.458 nan 8.230 nan 0.000 0.444 361 P HA 0.000 nan 4.420 nan 0.000 0.216 361 P CA 0.000 63.022 63.100 -0.130 0.000 0.800 361 P CB 0.000 31.656 31.700 -0.074 0.000 0.726