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 1sek_1_A DATA FIRST_RESID 11 DATA SEQUENCE GETDLQKILR ESNDQFTAQM FSEVVKANPG QNVVLSAFSV LPPLGQLALA DATA SEQUENCE SVGESHDELL RALALPNDNV TKDVFADLNR GVRAVKGVDL KMASKIYVAK DATA SEQUENCE GLELNDDFAA VSRDVFGSEV QNVDFVKSVE AAGAINKWVE DQTNNRIKNL DATA SEQUENCE VDPDALDETT RSVLVNAIYF KGSWKDKFNK ERTMDRDFHV SKDKTIKVPT DATA SEQUENCE MIGKKDVRYA DVPELDAKMI EMSYEGDQAS MIIILPNQVD GITALEQKLK DATA SEQUENCE DPKALSRAEE RLYNTEVEIY LPKFKIETTT DLKEVLSNMN IKKLFTPGAA DATA SEQUENCE RLENLLKTKE SLYVDAAIQK AFIEVNEEGA EAAAANAFKI TTYSFHFVPK DATA SEQUENCE VEINKPFFFS LKYNRNSMFS GVCVQP 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 11 G C 0.000 174.891 174.900 -0.015 0.000 0.946 11 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 12 E N -0.749 119.443 120.200 -0.014 0.000 2.118 12 E HA -0.134 4.211 4.350 -0.007 0.000 0.195 12 E C 2.247 178.838 176.600 -0.015 0.000 0.992 12 E CA 2.166 58.557 56.400 -0.016 0.000 0.804 12 E CB -0.040 29.653 29.700 -0.011 0.000 0.741 12 E HN 0.460 nan 8.360 nan 0.000 0.458 13 T N 1.066 115.614 114.554 -0.011 0.000 2.684 13 T HA -0.160 4.186 4.350 -0.007 0.000 0.267 13 T C 1.236 175.930 174.700 -0.011 0.000 1.036 13 T CA 1.472 63.566 62.100 -0.009 0.000 1.148 13 T CB -0.308 68.556 68.868 -0.007 0.000 0.863 13 T HN 0.236 nan 8.240 nan 0.000 0.436 14 D N 0.951 121.343 120.400 -0.012 0.000 2.144 14 D HA 0.027 4.663 4.640 -0.007 0.000 0.200 14 D C 2.209 178.496 176.300 -0.022 0.000 0.978 14 D CA 0.633 54.625 54.000 -0.013 0.000 0.833 14 D CB -0.255 40.539 40.800 -0.011 0.000 0.961 14 D HN 0.319 nan 8.370 nan 0.000 0.470 15 L N 0.797 122.001 121.223 -0.030 0.000 2.046 15 L HA -0.179 4.157 4.340 -0.007 0.000 0.208 15 L C 2.587 179.426 176.870 -0.053 0.000 1.077 15 L CA 0.979 55.788 54.840 -0.052 0.000 0.747 15 L CB -0.357 41.666 42.059 -0.059 0.000 0.896 15 L HN -0.026 nan 8.230 nan 0.000 0.432 16 Q N -0.035 119.747 119.800 -0.030 0.000 2.124 16 Q HA -0.214 4.122 4.340 -0.007 0.000 0.202 16 Q C 2.190 178.187 176.000 -0.005 0.000 0.977 16 Q CA 1.151 56.946 55.803 -0.013 0.000 0.850 16 Q CB -0.181 28.556 28.738 -0.002 0.000 0.901 16 Q HN 0.399 nan 8.270 nan 0.000 0.429 17 K N 0.768 121.163 120.400 -0.008 0.000 2.026 17 K HA -0.113 4.202 4.320 -0.007 0.000 0.208 17 K C 2.047 178.647 176.600 -0.000 0.000 1.048 17 K CA 0.709 56.995 56.287 -0.001 0.000 0.929 17 K CB -0.017 32.482 32.500 -0.002 0.000 0.713 17 K HN 0.119 nan 8.250 nan 0.000 0.439 18 I N 1.824 122.385 120.570 -0.016 0.000 2.163 18 I HA -0.294 3.872 4.170 -0.007 0.000 0.243 18 I C 2.530 178.633 176.117 -0.024 0.000 1.085 18 I CA 0.855 62.143 61.300 -0.020 0.000 1.347 18 I CB -1.069 36.907 38.000 -0.040 0.000 1.044 18 I HN 0.208 nan 8.210 nan 0.000 0.408 19 L N 1.002 122.196 121.223 -0.048 0.000 2.012 19 L HA -0.200 4.135 4.340 -0.007 0.000 0.210 19 L C 2.731 179.630 176.870 0.048 0.000 1.073 19 L CA 1.846 56.658 54.840 -0.046 0.000 0.748 19 L CB -0.791 41.228 42.059 -0.066 0.000 0.891 19 L HN 0.075 nan 8.230 nan 0.000 0.431 20 R N -0.580 119.955 120.500 0.058 0.000 2.083 20 R HA -0.224 4.112 4.340 -0.007 0.000 0.237 20 R C 2.297 178.644 176.300 0.079 0.000 1.137 20 R CA 2.061 58.209 56.100 0.080 0.000 0.951 20 R CB -0.224 30.106 30.300 0.049 0.000 0.851 20 R HN 0.474 nan 8.270 nan 0.000 0.434 21 E N -0.609 119.624 120.200 0.056 0.000 2.077 21 E HA -0.153 4.193 4.350 -0.007 0.000 0.193 21 E C 2.001 178.652 176.600 0.085 0.000 0.989 21 E CA 1.811 58.246 56.400 0.059 0.000 0.800 21 E CB 0.084 29.809 29.700 0.041 0.000 0.746 21 E HN 0.227 nan 8.360 nan 0.000 0.452 22 S N 0.553 116.301 115.700 0.081 0.000 2.348 22 S HA -0.201 4.264 4.470 -0.007 0.000 0.221 22 S C 1.805 176.508 174.600 0.172 0.000 1.033 22 S CA 1.396 59.660 58.200 0.107 0.000 1.010 22 S CB -0.443 62.789 63.200 0.053 0.000 0.891 22 S HN 0.271 nan 8.310 nan 0.000 0.442 23 N N 1.363 120.167 118.700 0.174 0.000 2.223 23 N HA -0.119 4.616 4.740 -0.007 0.000 0.185 23 N C 1.122 176.780 175.510 0.248 0.000 1.016 23 N CA 1.324 54.528 53.050 0.256 0.000 0.863 23 N CB -0.284 38.405 38.487 0.337 0.000 0.983 23 N HN 0.167 nan 8.380 nan 0.000 0.429 24 D N -0.226 120.278 120.400 0.175 0.000 2.084 24 D HA -0.175 4.461 4.640 -0.007 0.000 0.194 24 D C 2.008 178.389 176.300 0.134 0.000 0.990 24 D CA 1.426 55.504 54.000 0.130 0.000 0.826 24 D CB -0.413 40.438 40.800 0.084 0.000 0.971 24 D HN 0.605 nan 8.370 nan 0.000 0.453 25 Q N -0.516 119.371 119.800 0.145 0.000 2.172 25 Q HA -0.055 4.280 4.340 -0.007 0.000 0.200 25 Q C 1.983 178.081 176.000 0.164 0.000 0.964 25 Q CA 0.948 56.829 55.803 0.129 0.000 0.855 25 Q CB -0.897 27.910 28.738 0.115 0.000 0.918 25 Q HN 0.286 nan 8.270 nan 0.000 0.444 26 F N 1.626 121.634 119.950 0.096 0.000 2.146 26 F HA -0.103 4.418 4.527 -0.010 0.000 0.298 26 F C 1.861 177.740 175.800 0.132 0.000 1.096 26 F CA 1.825 59.891 58.000 0.111 0.000 1.275 26 F CB -0.337 38.736 39.000 0.122 0.000 1.008 26 F HN 0.070 nan 8.300 nan 0.000 0.480 27 T N 0.268 115.016 114.554 0.322 0.000 2.684 27 T HA -0.220 4.126 4.350 -0.007 0.000 0.267 27 T C 2.203 177.007 174.700 0.174 0.000 1.036 27 T CA 1.450 63.703 62.100 0.255 0.000 1.148 27 T CB -0.831 68.172 68.868 0.226 0.000 0.863 27 T HN 0.341 nan 8.240 nan 0.000 0.436 28 A N 1.253 124.143 122.820 0.117 0.000 1.883 28 A HA -0.212 4.104 4.320 -0.007 0.000 0.217 28 A C 2.296 179.946 177.584 0.110 0.000 1.186 28 A CA 1.814 53.908 52.037 0.094 0.000 0.624 28 A CB -0.754 18.273 19.000 0.045 0.000 0.822 28 A HN 0.553 nan 8.150 nan 0.000 0.444 29 Q N -1.553 118.257 119.800 0.016 0.000 2.050 29 Q HA -0.170 4.165 4.340 -0.007 0.000 0.202 29 Q C 2.233 178.190 176.000 -0.072 0.000 0.980 29 Q CA 1.795 57.561 55.803 -0.061 0.000 0.840 29 Q CB -0.220 28.407 28.738 -0.185 0.000 0.898 29 Q HN 0.766 nan 8.270 nan 0.000 0.424 30 M N -0.342 119.193 119.600 -0.108 0.000 2.175 30 M HA -0.165 4.311 4.480 -0.007 0.000 0.264 30 M C 1.847 178.189 176.300 0.069 0.000 1.063 30 M CA 1.232 56.502 55.300 -0.051 0.000 1.119 30 M CB -0.049 32.553 32.600 0.003 0.000 1.377 30 M HN 0.216 nan 8.290 nan 0.000 0.415 31 F N 0.565 120.520 119.950 0.008 0.000 2.095 31 F HA -0.251 4.275 4.527 -0.000 0.000 0.298 31 F C 2.321 178.130 175.800 0.015 0.000 1.104 31 F CA 2.202 60.225 58.000 0.037 0.000 1.232 31 F CB -0.568 38.476 39.000 0.073 0.000 0.987 31 F HN 0.204 nan 8.300 nan 0.000 0.475 32 S N 0.078 115.816 115.700 0.063 0.000 2.368 32 S HA -0.190 4.276 4.470 -0.007 0.000 0.225 32 S C 1.796 176.324 174.600 -0.119 0.000 1.030 32 S CA 1.229 59.397 58.200 -0.054 0.000 0.999 32 S CB -0.565 62.659 63.200 0.039 0.000 0.844 32 S HN 0.406 nan 8.310 nan 0.000 0.459 33 E N 1.344 121.495 120.200 -0.080 0.000 2.038 33 E HA -0.072 4.273 4.350 -0.007 0.000 0.195 33 E C 2.409 178.948 176.600 -0.101 0.000 1.000 33 E CA 0.987 57.340 56.400 -0.077 0.000 0.803 33 E CB -0.845 28.819 29.700 -0.060 0.000 0.750 33 E HN 0.409 nan 8.360 nan 0.000 0.448 34 V N 0.888 120.730 119.914 -0.120 0.000 2.343 34 V HA -0.189 3.926 4.120 -0.007 0.000 0.247 34 V C 2.568 178.554 176.094 -0.181 0.000 1.051 34 V CA 1.270 63.496 62.300 -0.123 0.000 1.036 34 V CB -0.497 31.268 31.823 -0.098 0.000 0.654 34 V HN 0.065 nan 8.190 nan 0.000 0.451 35 V N -0.544 119.178 119.914 -0.320 0.000 2.407 35 V HA -0.233 3.883 4.120 -0.007 0.000 0.248 35 V C 2.543 178.527 176.094 -0.184 0.000 1.055 35 V CA 1.846 63.948 62.300 -0.331 0.000 1.049 35 V CB -0.504 30.968 31.823 -0.585 0.000 0.662 35 V HN 0.509 nan 8.190 nan 0.000 0.455 36 K N -0.213 120.095 120.400 -0.153 0.000 2.097 36 K HA -0.069 4.246 4.320 -0.007 0.000 0.205 36 K C 1.918 178.475 176.600 -0.071 0.000 1.050 36 K CA 1.456 57.688 56.287 -0.092 0.000 0.938 36 K CB -0.227 32.229 32.500 -0.073 0.000 0.718 36 K HN 0.480 nan 8.250 nan 0.000 0.442 37 A N 1.060 123.835 122.820 -0.074 0.000 2.251 37 A HA 0.026 4.342 4.320 -0.007 0.000 0.209 37 A C 0.303 177.857 177.584 -0.050 0.000 1.187 37 A CA 0.272 52.276 52.037 -0.055 0.000 0.823 37 A CB 0.117 19.087 19.000 -0.050 0.000 0.846 37 A HN 0.205 nan 8.150 nan 0.000 0.486 38 N N 1.090 119.753 118.700 -0.061 0.000 2.672 38 N HA 0.190 4.926 4.740 -0.007 0.000 0.295 38 N C -3.237 172.245 175.510 -0.047 0.000 1.924 38 N CA -0.809 52.211 53.050 -0.049 0.000 0.851 38 N CB 0.960 39.416 38.487 -0.050 0.000 1.281 38 N HN 0.213 nan 8.380 nan 0.000 0.494 39 P HA 0.066 nan 4.420 nan 0.000 0.268 39 P C 0.914 178.204 177.300 -0.016 0.000 1.204 39 P CA 0.811 63.894 63.100 -0.029 0.000 0.768 39 P CB 0.574 32.261 31.700 -0.022 0.000 0.842 40 G N 2.097 110.892 108.800 -0.009 0.000 2.249 40 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.273 40 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.273 40 G C -0.234 174.666 174.900 -0.000 0.000 1.036 40 G CA 0.007 45.109 45.100 0.004 0.000 0.824 40 G HN 0.667 nan 8.290 nan 0.000 0.504 41 Q N -0.835 118.959 119.800 -0.010 0.000 2.421 41 Q HA 0.447 4.783 4.340 -0.007 0.000 0.280 41 Q C -0.455 175.538 176.000 -0.011 0.000 1.085 41 Q CA -1.205 54.592 55.803 -0.009 0.000 0.807 41 Q CB 1.137 29.868 28.738 -0.011 0.000 1.405 41 Q HN 0.176 nan 8.270 nan 0.000 0.419 42 N N 0.532 119.229 118.700 -0.004 0.000 2.479 42 N HA 0.340 5.076 4.740 -0.007 0.000 0.257 42 N C -0.995 174.538 175.510 0.038 0.000 1.232 42 N CA 0.192 53.249 53.050 0.012 0.000 0.920 42 N CB 0.891 39.393 38.487 0.025 0.000 1.105 42 N HN 0.337 nan 8.380 nan 0.000 0.444 43 V N -0.799 119.156 119.914 0.067 0.000 3.000 43 V HA 0.565 4.681 4.120 -0.007 0.000 0.300 43 V C -0.627 175.538 176.094 0.119 0.000 1.251 43 V CA -1.022 61.315 62.300 0.062 0.000 0.972 43 V CB 1.681 33.493 31.823 -0.017 0.000 1.065 43 V HN 0.320 nan 8.190 nan 0.000 0.431 44 V N 5.701 125.700 119.914 0.142 0.000 2.760 44 V HA 0.921 5.037 4.120 -0.007 0.000 0.309 44 V C -1.155 175.020 176.094 0.134 0.000 1.077 44 V CA -0.347 62.062 62.300 0.182 0.000 0.910 44 V CB 1.874 33.849 31.823 0.253 0.000 1.008 44 V HN 1.241 nan 8.190 nan 0.000 0.424 45 L N 3.285 124.611 121.223 0.171 0.000 2.491 45 L HA 0.964 5.299 4.340 -0.007 0.000 0.254 45 L C -0.818 176.209 176.870 0.262 0.000 1.048 45 L CA -0.551 54.400 54.840 0.185 0.000 0.855 45 L CB 2.053 44.214 42.059 0.171 0.000 1.466 45 L HN 0.600 nan 8.230 nan 0.000 0.409 46 S N -0.344 115.513 115.700 0.262 0.000 2.736 46 S HA 0.745 5.211 4.470 -0.007 0.000 0.285 46 S C 0.269 175.066 174.600 0.328 0.000 1.163 46 S CA 0.129 58.522 58.200 0.321 0.000 1.025 46 S CB 1.640 65.034 63.200 0.324 0.000 1.030 46 S HN 1.100 nan 8.310 nan 0.000 0.486 47 A N 4.202 127.248 122.820 0.377 0.000 2.030 47 A HA 0.201 4.517 4.320 -0.007 0.000 0.215 47 A C 1.462 179.261 177.584 0.359 0.000 1.164 47 A CA 0.406 52.717 52.037 0.457 0.000 0.697 47 A CB -0.603 18.751 19.000 0.590 0.000 0.827 47 A HN 0.846 nan 8.150 nan 0.000 0.457 48 F N 2.130 122.206 119.950 0.210 0.000 2.102 48 F HA -0.207 4.321 4.527 0.001 0.000 0.298 48 F C 2.688 178.577 175.800 0.149 0.000 1.105 48 F CA 2.109 60.207 58.000 0.164 0.000 1.239 48 F CB -0.138 38.955 39.000 0.156 0.000 0.991 48 F HN 0.307 nan 8.300 nan 0.000 0.474 49 S N -1.060 114.823 115.700 0.305 0.000 2.474 49 S HA -0.085 4.381 4.470 -0.007 0.000 0.235 49 S C 1.783 176.434 174.600 0.085 0.000 0.997 49 S CA 1.108 59.421 58.200 0.189 0.000 0.949 49 S CB -0.806 62.538 63.200 0.239 0.000 0.766 49 S HN 0.182 nan 8.310 nan 0.000 0.517 50 V N 1.497 121.460 119.914 0.082 0.000 2.878 50 V HA 0.118 4.233 4.120 -0.007 0.000 0.250 50 V C 2.330 178.360 176.094 -0.107 0.000 1.075 50 V CA 0.732 63.057 62.300 0.042 0.000 1.096 50 V CB -0.637 31.279 31.823 0.154 0.000 0.724 50 V HN 0.443 nan 8.190 nan 0.000 0.467 51 L N 0.401 121.512 121.223 -0.186 0.000 2.013 51 L HA -0.154 4.181 4.340 -0.007 0.000 0.212 51 L C 0.033 176.678 176.870 -0.376 0.000 1.073 51 L CA 1.967 56.658 54.840 -0.248 0.000 0.753 51 L CB -2.135 39.861 42.059 -0.106 0.000 0.890 51 L HN 0.360 nan 8.230 nan 0.000 0.432 52 P HA -0.126 nan 4.420 nan 0.000 0.214 52 P C -1.341 175.656 177.300 -0.504 0.000 1.163 52 P CA 1.623 64.328 63.100 -0.659 0.000 0.889 52 P CB -1.198 30.357 31.700 -0.242 0.000 0.790 53 P HA -0.081 nan 4.420 nan 0.000 0.218 53 P C 1.619 178.743 177.300 -0.294 0.000 1.149 53 P CA 1.151 64.098 63.100 -0.254 0.000 0.817 53 P CB -0.498 31.139 31.700 -0.106 0.000 0.785 54 L N -1.360 119.700 121.223 -0.272 0.000 2.217 54 L HA 0.003 4.338 4.340 -0.007 0.000 0.211 54 L C 2.483 179.187 176.870 -0.277 0.000 1.107 54 L CA 1.525 56.234 54.840 -0.218 0.000 0.783 54 L CB -1.187 40.767 42.059 -0.174 0.000 0.919 54 L HN 0.086 nan 8.230 nan 0.000 0.442 55 G N -0.782 107.753 108.800 -0.443 0.000 2.408 55 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.215 55 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.215 55 G C 1.461 175.887 174.900 -0.790 0.000 1.156 55 G CA 0.444 45.314 45.100 -0.382 0.000 0.793 55 G HN 0.415 nan 8.290 nan 0.000 0.535 56 Q N -0.454 118.541 119.800 -1.342 0.000 2.167 56 Q HA -0.012 4.323 4.340 -0.007 0.000 0.202 56 Q C 2.232 178.015 176.000 -0.362 0.000 0.970 56 Q CA 0.754 55.736 55.803 -1.368 0.000 0.855 56 Q CB -0.177 27.903 28.738 -1.097 0.000 0.911 56 Q HN 0.317 nan 8.270 nan 0.000 0.438 57 L N 0.766 121.830 121.223 -0.265 0.000 2.156 57 L HA 0.042 4.377 4.340 -0.007 0.000 0.208 57 L C 2.378 179.208 176.870 -0.066 0.000 1.095 57 L CA 1.708 56.482 54.840 -0.110 0.000 0.770 57 L CB -1.088 40.891 42.059 -0.134 0.000 0.914 57 L HN 0.340 nan 8.230 nan 0.000 0.439 58 A N -1.473 121.306 122.820 -0.068 0.000 2.015 58 A HA -0.124 4.192 4.320 -0.007 0.000 0.219 58 A C 2.149 179.849 177.584 0.194 0.000 1.163 58 A CA 1.079 53.146 52.037 0.050 0.000 0.646 58 A CB -0.470 18.534 19.000 0.006 0.000 0.806 58 A HN 0.317 nan 8.150 nan 0.000 0.448 59 L N -1.011 120.286 121.223 0.123 0.000 2.240 59 L HA 0.081 4.417 4.340 -0.007 0.000 0.211 59 L C 2.603 179.562 176.870 0.148 0.000 1.106 59 L CA 1.540 56.503 54.840 0.205 0.000 0.793 59 L CB -0.383 41.836 42.059 0.267 0.000 0.927 59 L HN 0.361 nan 8.230 nan 0.000 0.446 60 A N -2.280 120.561 122.820 0.035 0.000 2.178 60 A HA 0.196 4.512 4.320 -0.007 0.000 0.211 60 A C 1.270 178.734 177.584 -0.200 0.000 1.157 60 A CA 0.195 52.046 52.037 -0.309 0.000 0.780 60 A CB -0.217 18.364 19.000 -0.698 0.000 0.828 60 A HN 0.334 nan 8.150 nan 0.000 0.476 61 S N -0.826 114.833 115.700 -0.069 0.000 2.693 61 S HA 0.618 5.083 4.470 -0.007 0.000 0.276 61 S C -0.125 174.433 174.600 -0.071 0.000 1.192 61 S CA 0.033 58.211 58.200 -0.038 0.000 0.994 61 S CB 1.560 64.785 63.200 0.042 0.000 1.012 61 S HN 0.927 nan 8.310 nan 0.000 0.550 62 V N -2.623 117.259 119.914 -0.052 0.000 3.114 62 V HA 0.982 5.097 4.120 -0.007 0.000 0.308 62 V C 0.338 176.427 176.094 -0.008 0.000 1.168 62 V CA -0.114 62.125 62.300 -0.102 0.000 1.015 62 V CB 0.626 32.387 31.823 -0.103 0.000 1.050 62 V HN 1.499 nan 8.190 nan 0.000 0.433 63 G N 1.637 110.435 108.800 -0.003 0.000 2.575 63 G HA2 -0.227 3.728 3.960 -0.007 0.000 0.267 63 G HA3 -0.227 3.728 3.960 -0.007 0.000 0.267 63 G C 0.515 175.466 174.900 0.084 0.000 1.264 63 G CA 0.816 45.939 45.100 0.038 0.000 0.935 63 G HN 1.187 nan 8.290 nan 0.000 0.568 64 E N -0.144 120.086 120.200 0.051 0.000 2.048 64 E HA -0.262 4.084 4.350 -0.007 0.000 0.202 64 E C 2.775 179.403 176.600 0.046 0.000 1.021 64 E CA 2.106 58.533 56.400 0.045 0.000 0.825 64 E CB -0.503 29.212 29.700 0.024 0.000 0.756 64 E HN 0.661 nan 8.360 nan 0.000 0.454 65 S N 0.741 116.462 115.700 0.036 0.000 2.374 65 S HA -0.285 4.180 4.470 -0.007 0.000 0.227 65 S C 2.135 176.759 174.600 0.040 0.000 1.037 65 S CA 1.822 60.033 58.200 0.019 0.000 1.024 65 S CB -0.498 62.699 63.200 -0.004 0.000 0.861 65 S HN 0.452 nan 8.310 nan 0.000 0.456 66 H N 0.582 119.638 119.070 -0.022 0.000 2.357 66 H HA -0.075 4.477 4.556 -0.007 0.000 0.301 66 H C 1.464 176.796 175.328 0.006 0.000 1.082 66 H CA 1.904 57.944 56.048 -0.013 0.000 1.342 66 H CB -0.470 29.286 29.762 -0.010 0.000 1.389 66 H HN 0.445 nan 8.280 nan 0.000 0.511 67 D N 0.667 121.029 120.400 -0.062 0.000 2.144 67 D HA -0.116 4.519 4.640 -0.007 0.000 0.200 67 D C 2.156 178.410 176.300 -0.077 0.000 0.978 67 D CA 0.662 54.601 54.000 -0.102 0.000 0.833 67 D CB -0.278 40.531 40.800 0.015 0.000 0.961 67 D HN 0.561 nan 8.370 nan 0.000 0.470 68 E N 0.236 120.417 120.200 -0.031 0.000 2.038 68 E HA -0.135 4.210 4.350 -0.007 0.000 0.195 68 E C 2.333 178.928 176.600 -0.008 0.000 1.000 68 E CA 0.497 56.894 56.400 -0.004 0.000 0.803 68 E CB -0.100 29.606 29.700 0.010 0.000 0.750 68 E HN 0.179 nan 8.360 nan 0.000 0.448 69 L N 0.363 121.563 121.223 -0.038 0.000 2.012 69 L HA -0.251 4.085 4.340 -0.007 0.000 0.210 69 L C 2.506 179.355 176.870 -0.036 0.000 1.073 69 L CA 0.703 55.525 54.840 -0.031 0.000 0.748 69 L CB -0.289 41.732 42.059 -0.063 0.000 0.891 69 L HN 0.217 nan 8.230 nan 0.000 0.431 70 L N -0.497 120.653 121.223 -0.121 0.000 2.046 70 L HA -0.219 4.117 4.340 -0.007 0.000 0.208 70 L C 2.685 179.544 176.870 -0.018 0.000 1.077 70 L CA 1.667 56.448 54.840 -0.098 0.000 0.747 70 L CB -0.635 41.295 42.059 -0.214 0.000 0.896 70 L HN 0.089 nan 8.230 nan 0.000 0.432 71 R N -1.015 119.477 120.500 -0.013 0.000 2.080 71 R HA -0.155 4.180 4.340 -0.007 0.000 0.236 71 R C 2.234 178.578 176.300 0.074 0.000 1.137 71 R CA 1.676 57.792 56.100 0.027 0.000 0.943 71 R CB -0.652 29.662 30.300 0.024 0.000 0.846 71 R HN 0.434 nan 8.270 nan 0.000 0.431 72 A N 0.122 123.004 122.820 0.104 0.000 2.019 72 A HA -0.082 4.234 4.320 -0.007 0.000 0.219 72 A C 1.957 179.709 177.584 0.279 0.000 1.164 72 A CA 1.063 53.222 52.037 0.203 0.000 0.644 72 A CB -0.398 18.754 19.000 0.253 0.000 0.805 72 A HN 0.265 nan 8.150 nan 0.000 0.449 73 L N -1.603 119.710 121.223 0.151 0.000 2.554 73 L HA 0.137 4.473 4.340 -0.007 0.000 0.226 73 L C 1.510 178.438 176.870 0.098 0.000 1.137 73 L CA 0.438 55.331 54.840 0.089 0.000 0.863 73 L CB -0.471 41.611 42.059 0.038 0.000 0.985 73 L HN 0.553 nan 8.230 nan 0.000 0.451 74 A N 0.716 123.595 122.820 0.098 0.000 2.791 74 A HA -0.202 4.114 4.320 -0.007 0.000 0.292 74 A C -0.072 177.542 177.584 0.049 0.000 1.487 74 A CA 0.685 52.767 52.037 0.075 0.000 0.760 74 A CB -2.165 16.890 19.000 0.092 0.000 1.031 74 A HN 0.350 nan 8.150 nan 0.000 0.503 75 L N -0.668 120.579 121.223 0.040 0.000 2.354 75 L HA 0.508 4.844 4.340 -0.007 0.000 0.269 75 L C -0.731 176.153 176.870 0.024 0.000 1.005 75 L CA -1.940 52.919 54.840 0.032 0.000 0.819 75 L CB 1.839 43.928 42.059 0.050 0.000 1.311 75 L HN 0.205 nan 8.230 nan 0.000 0.423 76 P HA -0.045 nan 4.420 nan 0.000 0.214 76 P C -0.625 176.700 177.300 0.043 0.000 1.162 76 P CA 1.146 64.264 63.100 0.030 0.000 0.871 76 P CB 0.138 31.855 31.700 0.029 0.000 0.783 77 N N -2.534 116.202 118.700 0.061 0.000 3.243 77 N HA 0.126 4.861 4.740 -0.007 0.000 0.280 77 N C 0.005 175.595 175.510 0.133 0.000 1.545 77 N CA -0.657 52.453 53.050 0.100 0.000 0.854 77 N CB -0.303 38.241 38.487 0.095 0.000 1.612 77 N HN -0.391 nan 8.380 nan 0.000 0.577 78 D N -0.417 120.094 120.400 0.185 0.000 2.144 78 D HA -0.127 4.509 4.640 -0.007 0.000 0.199 78 D C 1.029 177.423 176.300 0.157 0.000 0.984 78 D CA 1.282 55.406 54.000 0.207 0.000 0.834 78 D CB -0.399 40.525 40.800 0.207 0.000 0.955 78 D HN 0.656 nan 8.370 nan 0.000 0.465 79 N N -0.154 118.611 118.700 0.109 0.000 2.069 79 N HA -0.133 4.603 4.740 -0.007 0.000 0.191 79 N C 1.721 177.266 175.510 0.057 0.000 1.031 79 N CA 0.949 54.043 53.050 0.074 0.000 0.852 79 N CB 0.224 38.743 38.487 0.053 0.000 1.018 79 N HN -0.094 nan 8.380 nan 0.000 0.423 80 V N -0.205 119.743 119.914 0.056 0.000 2.453 80 V HA -0.146 3.970 4.120 -0.007 0.000 0.247 80 V C 2.090 178.201 176.094 0.029 0.000 1.048 80 V CA 1.599 63.914 62.300 0.026 0.000 1.049 80 V CB -0.637 31.198 31.823 0.020 0.000 0.672 80 V HN 0.412 nan 8.190 nan 0.000 0.457 81 T N -0.345 114.272 114.554 0.106 0.000 2.674 81 T HA -0.252 4.094 4.350 -0.007 0.000 0.265 81 T C 2.014 176.861 174.700 0.245 0.000 1.039 81 T CA 1.844 64.076 62.100 0.220 0.000 1.150 81 T CB -0.178 68.887 68.868 0.329 0.000 0.864 81 T HN 0.344 nan 8.240 nan 0.000 0.427 82 K N 0.693 121.198 120.400 0.174 0.000 2.032 82 K HA -0.124 4.192 4.320 -0.007 0.000 0.209 82 K C 2.167 178.709 176.600 -0.096 0.000 1.048 82 K CA 1.554 57.837 56.287 -0.007 0.000 0.927 82 K CB -0.109 32.407 32.500 0.026 0.000 0.712 82 K HN 0.204 nan 8.250 nan 0.000 0.441 83 D N -0.111 120.258 120.400 -0.051 0.000 2.117 83 D HA -0.147 4.489 4.640 -0.007 0.000 0.197 83 D C 1.922 178.145 176.300 -0.129 0.000 0.987 83 D CA 0.976 54.930 54.000 -0.077 0.000 0.829 83 D CB -0.253 40.518 40.800 -0.049 0.000 0.961 83 D HN -0.035 nan 8.370 nan 0.000 0.460 84 V N 0.604 120.404 119.914 -0.190 0.000 2.252 84 V HA -0.263 3.853 4.120 -0.007 0.000 0.249 84 V C 2.176 178.027 176.094 -0.405 0.000 1.056 84 V CA 1.579 63.672 62.300 -0.345 0.000 1.022 84 V CB -0.522 30.980 31.823 -0.535 0.000 0.641 84 V HN 0.093 nan 8.190 nan 0.000 0.445 85 F N 0.070 119.911 119.950 -0.181 0.000 2.416 85 F HA 0.144 4.668 4.527 -0.006 0.000 0.296 85 F C 2.296 177.943 175.800 -0.256 0.000 1.099 85 F CA 0.793 58.653 58.000 -0.233 0.000 1.427 85 F CB -0.953 37.836 39.000 -0.351 0.000 1.079 85 F HN 0.063 nan 8.300 nan 0.000 0.536 86 A N 0.018 122.747 122.820 -0.151 0.000 1.883 86 A HA -0.257 4.059 4.320 -0.007 0.000 0.217 86 A C 2.067 179.609 177.584 -0.070 0.000 1.186 86 A CA 2.263 54.220 52.037 -0.134 0.000 0.624 86 A CB -0.964 17.957 19.000 -0.130 0.000 0.822 86 A HN 0.296 nan 8.150 nan 0.000 0.444 87 D N -0.629 119.727 120.400 -0.074 0.000 2.097 87 D HA -0.130 4.506 4.640 -0.007 0.000 0.195 87 D C 1.834 178.129 176.300 -0.009 0.000 0.989 87 D CA 1.183 55.157 54.000 -0.043 0.000 0.827 87 D CB -0.334 40.435 40.800 -0.051 0.000 0.966 87 D HN 0.217 nan 8.370 nan 0.000 0.456 88 L N 1.137 122.354 121.223 -0.010 0.000 1.997 88 L HA -0.202 4.134 4.340 -0.007 0.000 0.216 88 L C 1.891 178.802 176.870 0.068 0.000 1.074 88 L CA 1.783 56.657 54.840 0.057 0.000 0.763 88 L CB -0.730 41.371 42.059 0.070 0.000 0.890 88 L HN 0.101 nan 8.230 nan 0.000 0.434 89 N N -0.650 118.075 118.700 0.042 0.000 2.459 89 N HA -0.179 4.557 4.740 -0.007 0.000 0.181 89 N C 1.857 177.381 175.510 0.023 0.000 1.046 89 N CA 0.743 53.814 53.050 0.035 0.000 0.904 89 N CB 0.065 38.559 38.487 0.010 0.000 0.964 89 N HN 0.326 nan 8.380 nan 0.000 0.444 90 R N 0.759 121.266 120.500 0.012 0.000 2.237 90 R HA -0.005 4.331 4.340 -0.007 0.000 0.219 90 R C 0.668 176.987 176.300 0.031 0.000 1.080 90 R CA 1.262 57.370 56.100 0.014 0.000 0.995 90 R CB -0.423 29.878 30.300 0.001 0.000 0.875 90 R HN -0.003 nan 8.270 nan 0.000 0.462 91 G N -0.044 108.786 108.800 0.051 0.000 4.465 91 G HA2 0.520 4.476 3.960 -0.007 0.000 0.330 91 G HA3 0.520 4.476 3.960 -0.007 0.000 0.330 91 G C -1.649 173.309 174.900 0.098 0.000 1.475 91 G CA -0.406 44.737 45.100 0.072 0.000 0.955 91 G HN 0.063 nan 8.290 nan 0.000 0.516 92 V N 2.656 122.617 119.914 0.078 0.000 2.501 92 V HA 0.361 4.477 4.120 -0.007 0.000 0.277 92 V C 0.629 176.754 176.094 0.051 0.000 1.004 92 V CA -0.747 61.599 62.300 0.078 0.000 0.862 92 V CB 0.908 32.786 31.823 0.092 0.000 1.035 92 V HN 0.820 nan 8.190 nan 0.000 0.448 93 R N 3.893 124.418 120.500 0.041 0.000 2.171 93 R HA 0.714 5.050 4.340 -0.007 0.000 0.171 93 R C 1.222 177.526 176.300 0.007 0.000 1.662 93 R CA 0.690 56.806 56.100 0.026 0.000 1.323 93 R CB 0.349 30.667 30.300 0.030 0.000 1.180 93 R HN 0.473 nan 8.270 nan 0.000 0.474 94 A N 0.600 123.420 122.820 -0.001 0.000 1.865 94 A HA 0.478 4.793 4.320 -0.007 0.000 0.204 94 A C 0.382 177.929 177.584 -0.061 0.000 1.791 94 A CA 0.617 52.639 52.037 -0.024 0.000 1.067 94 A CB 0.928 19.921 19.000 -0.012 0.000 1.069 94 A HN 0.527 nan 8.150 nan 0.000 0.556 95 V N 0.418 120.320 119.914 -0.021 0.000 3.124 95 V HA -0.069 4.047 4.120 -0.007 0.000 0.452 95 V C -0.628 175.488 176.094 0.037 0.000 0.682 95 V CA 0.305 62.606 62.300 0.001 0.000 1.988 95 V CB -1.036 30.639 31.823 -0.247 0.000 2.464 95 V HN 0.775 nan 8.190 nan 0.000 0.493 96 K N 5.055 125.519 120.400 0.106 0.000 2.436 96 K HA 0.524 4.839 4.320 -0.007 0.000 0.275 96 K C 1.345 177.983 176.600 0.063 0.000 0.999 96 K CA 1.455 57.787 56.287 0.074 0.000 0.980 96 K CB 0.712 33.267 32.500 0.091 0.000 0.919 96 K HN 2.134 nan 8.250 nan 0.000 0.484 97 G N 0.876 109.690 108.800 0.024 0.000 2.220 97 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.269 97 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.269 97 G C -0.118 174.710 174.900 -0.119 0.000 0.977 97 G CA 0.585 45.691 45.100 0.011 0.000 0.634 97 G HN 0.812 nan 8.290 nan 0.000 0.539 98 V N -2.882 116.937 119.914 -0.159 0.000 3.007 98 V HA 0.828 4.944 4.120 -0.007 0.000 0.311 98 V C -1.063 174.871 176.094 -0.266 0.000 1.120 98 V CA -0.741 61.358 62.300 -0.334 0.000 0.980 98 V CB 2.385 34.044 31.823 -0.273 0.000 1.033 98 V HN 0.162 nan 8.190 nan 0.000 0.429 99 D N 2.964 123.123 120.400 -0.401 0.000 2.473 99 D HA 0.517 5.152 4.640 -0.007 0.000 0.226 99 D C -1.055 175.096 176.300 -0.247 0.000 1.089 99 D CA -0.058 53.787 54.000 -0.257 0.000 0.883 99 D CB 1.228 41.900 40.800 -0.214 0.000 1.029 99 D HN 0.711 nan 8.370 nan 0.000 0.517 100 L N 4.064 125.242 121.223 -0.076 0.000 2.316 100 L HA 0.476 4.811 4.340 -0.007 0.000 0.280 100 L C -1.014 175.889 176.870 0.055 0.000 1.006 100 L CA -0.417 54.453 54.840 0.050 0.000 0.836 100 L CB 0.904 43.010 42.059 0.079 0.000 1.221 100 L HN 0.176 nan 8.230 nan 0.000 0.418 101 K N 6.726 127.192 120.400 0.111 0.000 2.244 101 K HA 0.663 4.979 4.320 -0.007 0.000 0.260 101 K C -1.191 175.479 176.600 0.116 0.000 0.951 101 K CA -0.624 55.724 56.287 0.102 0.000 0.826 101 K CB 2.269 34.836 32.500 0.112 0.000 1.108 101 K HN 0.576 nan 8.250 nan 0.000 0.433 102 M N 2.237 121.897 119.600 0.100 0.000 2.165 102 M HA 0.412 4.888 4.480 -0.007 0.000 0.283 102 M C -1.164 175.200 176.300 0.106 0.000 0.978 102 M CA -0.651 54.725 55.300 0.126 0.000 0.948 102 M CB 2.275 34.978 32.600 0.172 0.000 1.599 102 M HN 0.737 nan 8.290 nan 0.000 0.450 103 A N 2.075 124.959 122.820 0.106 0.000 2.365 103 A HA 0.932 5.247 4.320 -0.007 0.000 0.318 103 A C -0.791 176.977 177.584 0.307 0.000 1.091 103 A CA -0.593 51.535 52.037 0.152 0.000 0.763 103 A CB 1.750 20.688 19.000 -0.104 0.000 1.248 103 A HN 0.658 nan 8.150 nan 0.000 0.442 104 S N 0.480 116.413 115.700 0.388 0.000 2.541 104 S HA 0.774 5.239 4.470 -0.007 0.000 0.280 104 S C -0.868 173.853 174.600 0.203 0.000 1.112 104 S CA -0.589 57.783 58.200 0.286 0.000 0.925 104 S CB 1.619 64.896 63.200 0.128 0.000 1.067 104 S HN 0.722 nan 8.310 nan 0.000 0.479 105 K N 2.256 122.665 120.400 0.014 0.000 2.598 105 K HA 0.462 4.777 4.320 -0.007 0.000 0.271 105 K C -1.933 174.519 176.600 -0.248 0.000 0.947 105 K CA -0.450 55.643 56.287 -0.323 0.000 0.854 105 K CB 1.166 33.064 32.500 -1.003 0.000 1.401 105 K HN 0.590 nan 8.250 nan 0.000 0.415 106 I N 3.679 124.061 120.570 -0.312 0.000 2.362 106 I HA 0.322 4.488 4.170 -0.007 0.000 0.289 106 I C -1.092 174.880 176.117 -0.242 0.000 0.994 106 I CA -0.852 60.358 61.300 -0.150 0.000 1.158 106 I CB 1.023 38.979 38.000 -0.073 0.000 1.315 106 I HN 0.482 nan 8.210 nan 0.000 0.451 107 Y N 5.454 125.746 120.300 -0.013 0.000 2.352 107 Y HA 0.550 5.096 4.550 -0.007 0.000 0.339 107 Y C 0.151 176.148 175.900 0.161 0.000 0.992 107 Y CA -0.829 57.280 58.100 0.014 0.000 1.100 107 Y CB 2.027 40.512 38.460 0.041 0.000 1.192 107 Y HN 0.348 nan 8.280 nan 0.000 0.458 108 V N 0.175 120.222 119.914 0.221 0.000 2.914 108 V HA 0.948 5.064 4.120 -0.007 0.000 0.314 108 V C 0.105 176.313 176.094 0.189 0.000 1.084 108 V CA -1.470 60.976 62.300 0.244 0.000 0.963 108 V CB 1.249 33.123 31.823 0.086 0.000 1.025 108 V HN 0.946 nan 8.190 nan 0.000 0.432 109 A N 2.363 125.372 122.820 0.315 0.000 2.586 109 A HA 0.133 4.449 4.320 -0.007 0.000 0.231 109 A C 1.368 178.966 177.584 0.024 0.000 1.055 109 A CA 0.902 53.061 52.037 0.204 0.000 0.756 109 A CB -0.180 18.954 19.000 0.224 0.000 0.988 109 A HN 1.196 nan 8.150 nan 0.000 0.509 110 K N 1.886 122.263 120.400 -0.038 0.000 2.074 110 K HA -0.153 4.162 4.320 -0.007 0.000 0.209 110 K C 1.376 177.967 176.600 -0.014 0.000 1.048 110 K CA 1.719 57.978 56.287 -0.047 0.000 0.926 110 K CB -0.329 32.137 32.500 -0.057 0.000 0.713 110 K HN 0.805 nan 8.250 nan 0.000 0.444 111 G N 1.083 109.886 108.800 0.005 0.000 3.424 111 G HA2 0.203 4.159 3.960 -0.007 0.000 0.263 111 G HA3 0.203 4.159 3.960 -0.007 0.000 0.263 111 G C -0.315 174.590 174.900 0.009 0.000 1.310 111 G CA -0.340 44.764 45.100 0.007 0.000 1.089 111 G HN 0.101 nan 8.290 nan 0.000 0.534 112 L N 0.494 121.722 121.223 0.008 0.000 2.342 112 L HA 0.330 4.666 4.340 -0.007 0.000 0.276 112 L C 0.014 176.882 176.870 -0.003 0.000 0.997 112 L CA -0.644 54.199 54.840 0.005 0.000 0.838 112 L CB 2.267 44.333 42.059 0.011 0.000 1.224 112 L HN 0.081 nan 8.230 nan 0.000 0.416 113 E N 3.917 124.114 120.200 -0.006 0.000 2.292 113 E HA 0.107 4.453 4.350 -0.007 0.000 0.265 113 E C -0.553 176.043 176.600 -0.007 0.000 1.093 113 E CA -0.280 56.116 56.400 -0.007 0.000 0.922 113 E CB 0.735 30.432 29.700 -0.006 0.000 1.001 113 E HN 0.367 nan 8.360 nan 0.000 0.444 114 L N 3.990 125.211 121.223 -0.003 0.000 2.426 114 L HA 0.049 4.384 4.340 -0.007 0.000 0.271 114 L C 0.613 177.495 176.870 0.020 0.000 1.169 114 L CA 0.060 54.905 54.840 0.008 0.000 0.836 114 L CB 0.676 42.743 42.059 0.013 0.000 1.112 114 L HN 0.523 nan 8.230 nan 0.000 0.465 115 N N 2.918 121.639 118.700 0.035 0.000 2.399 115 N HA -0.046 4.689 4.740 -0.007 0.000 0.259 115 N C 0.987 176.549 175.510 0.088 0.000 1.160 115 N CA -0.224 52.857 53.050 0.052 0.000 0.946 115 N CB 0.607 39.122 38.487 0.047 0.000 1.156 115 N HN 0.454 nan 8.380 nan 0.000 0.489 116 D N 3.008 123.440 120.400 0.052 0.000 2.149 116 D HA -0.257 4.379 4.640 -0.007 0.000 0.194 116 D C 0.377 176.708 176.300 0.052 0.000 1.001 116 D CA 1.379 55.404 54.000 0.042 0.000 0.849 116 D CB 0.086 40.900 40.800 0.024 0.000 0.939 116 D HN 0.588 nan 8.370 nan 0.000 0.449 117 D N 0.181 120.623 120.400 0.070 0.000 2.084 117 D HA -0.123 4.513 4.640 -0.007 0.000 0.196 117 D C 1.944 178.301 176.300 0.095 0.000 0.985 117 D CA 0.563 54.606 54.000 0.072 0.000 0.826 117 D CB -0.508 40.339 40.800 0.078 0.000 0.978 117 D HN 0.172 nan 8.370 nan 0.000 0.456 118 F N 2.000 121.949 119.950 -0.001 0.000 2.250 118 F HA -0.161 4.362 4.527 -0.007 0.000 0.301 118 F C 2.198 177.995 175.800 -0.005 0.000 1.077 118 F CA 1.139 59.138 58.000 -0.001 0.000 1.348 118 F CB -0.025 38.963 39.000 -0.021 0.000 1.040 118 F HN -0.125 nan 8.300 nan 0.000 0.509 119 A N -0.093 122.748 122.820 0.034 0.000 1.968 119 A HA 0.093 4.409 4.320 -0.007 0.000 0.217 119 A C 2.382 179.908 177.584 -0.095 0.000 1.169 119 A CA 1.256 53.264 52.037 -0.050 0.000 0.638 119 A CB -1.303 17.701 19.000 0.006 0.000 0.812 119 A HN 0.435 nan 8.150 nan 0.000 0.446 120 A N -0.652 122.133 122.820 -0.059 0.000 1.841 120 A HA -0.014 4.302 4.320 -0.007 0.000 0.214 120 A C 2.242 179.782 177.584 -0.074 0.000 1.195 120 A CA 1.613 53.620 52.037 -0.050 0.000 0.611 120 A CB -1.239 17.748 19.000 -0.021 0.000 0.835 120 A HN 0.652 nan 8.150 nan 0.000 0.443 121 V N 0.016 119.875 119.914 -0.092 0.000 2.453 121 V HA -0.242 3.874 4.120 -0.007 0.000 0.252 121 V C 2.673 178.715 176.094 -0.087 0.000 1.068 121 V CA 2.701 64.951 62.300 -0.082 0.000 1.070 121 V CB -0.552 31.232 31.823 -0.064 0.000 0.664 121 V HN 0.581 nan 8.190 nan 0.000 0.461 122 S N 0.253 115.810 115.700 -0.238 0.000 2.351 122 S HA -0.253 4.213 4.470 -0.007 0.000 0.220 122 S C 1.867 176.434 174.600 -0.055 0.000 1.035 122 S CA 2.183 60.254 58.200 -0.216 0.000 1.031 122 S CB -0.338 62.642 63.200 -0.367 0.000 0.928 122 S HN 0.832 nan 8.310 nan 0.000 0.433 123 R N 1.704 122.162 120.500 -0.069 0.000 2.081 123 R HA -0.100 4.235 4.340 -0.007 0.000 0.235 123 R C 1.625 177.917 176.300 -0.013 0.000 1.131 123 R CA 1.919 58.000 56.100 -0.031 0.000 0.960 123 R CB -0.874 29.406 30.300 -0.033 0.000 0.856 123 R HN 0.467 nan 8.270 nan 0.000 0.436 124 D N 0.968 121.352 120.400 -0.027 0.000 2.149 124 D HA -0.048 4.588 4.640 -0.007 0.000 0.206 124 D C 1.960 178.223 176.300 -0.061 0.000 0.967 124 D CA 0.420 54.401 54.000 -0.032 0.000 0.848 124 D CB -0.391 40.389 40.800 -0.033 0.000 0.998 124 D HN 0.071 nan 8.370 nan 0.000 0.474 125 V N -0.063 119.789 119.914 -0.104 0.000 2.229 125 V HA -0.165 3.951 4.120 -0.007 0.000 0.243 125 V C 1.856 177.742 176.094 -0.347 0.000 1.042 125 V CA 1.450 63.587 62.300 -0.271 0.000 1.000 125 V CB -0.625 30.946 31.823 -0.420 0.000 0.637 125 V HN 0.116 nan 8.190 nan 0.000 0.446 126 F N 0.641 120.546 119.950 -0.076 0.000 2.776 126 F HA 0.403 4.926 4.527 -0.007 0.000 0.300 126 F C 1.903 177.649 175.800 -0.089 0.000 1.116 126 F CA 0.640 58.568 58.000 -0.119 0.000 1.375 126 F CB -0.665 38.187 39.000 -0.248 0.000 1.109 126 F HN 0.305 nan 8.300 nan 0.000 0.585 127 G N 0.835 109.678 108.800 0.073 0.000 2.233 127 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.270 127 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.270 127 G C 0.302 175.238 174.900 0.060 0.000 1.011 127 G CA 0.650 45.783 45.100 0.055 0.000 0.762 127 G HN 0.433 nan 8.290 nan 0.000 0.511 128 S N 0.070 115.793 115.700 0.039 0.000 2.498 128 S HA 0.580 5.046 4.470 -0.007 0.000 0.317 128 S C 0.338 174.895 174.600 -0.071 0.000 1.090 128 S CA -0.200 57.998 58.200 -0.002 0.000 1.089 128 S CB 0.819 63.996 63.200 -0.039 0.000 0.997 128 S HN 0.491 nan 8.310 nan 0.000 0.470 129 E N 2.581 122.719 120.200 -0.104 0.000 2.312 129 E HA 0.617 4.963 4.350 -0.007 0.000 0.259 129 E C -0.817 175.629 176.600 -0.257 0.000 1.122 129 E CA -1.037 55.257 56.400 -0.178 0.000 0.922 129 E CB 0.830 30.412 29.700 -0.198 0.000 1.109 129 E HN 0.311 nan 8.360 nan 0.000 0.442 130 V N 0.584 120.359 119.914 -0.232 0.000 2.709 130 V HA 0.398 4.514 4.120 -0.007 0.000 0.308 130 V C -0.502 175.445 176.094 -0.245 0.000 1.062 130 V CA -0.711 61.459 62.300 -0.217 0.000 0.901 130 V CB 1.442 33.231 31.823 -0.058 0.000 1.003 130 V HN 0.818 nan 8.190 nan 0.000 0.425 131 Q N 2.983 122.606 119.800 -0.295 0.000 2.522 131 Q HA 0.485 4.821 4.340 -0.007 0.000 0.285 131 Q C -1.752 174.169 176.000 -0.132 0.000 0.982 131 Q CA -0.810 54.855 55.803 -0.230 0.000 0.805 131 Q CB 2.259 30.801 28.738 -0.327 0.000 1.457 131 Q HN 0.744 nan 8.270 nan 0.000 0.394 132 N N 0.278 118.928 118.700 -0.083 0.000 2.524 132 N HA 0.650 5.385 4.740 -0.007 0.000 0.283 132 N C -1.502 173.950 175.510 -0.097 0.000 1.142 132 N CA -0.345 52.662 53.050 -0.072 0.000 0.984 132 N CB 2.107 40.558 38.487 -0.061 0.000 1.155 132 N HN 0.354 nan 8.380 nan 0.000 0.467 133 V N 0.849 120.628 119.914 -0.226 0.000 3.048 133 V HA 0.196 4.312 4.120 -0.007 0.000 0.303 133 V C -1.610 174.194 176.094 -0.484 0.000 1.214 133 V CA -0.794 61.301 62.300 -0.343 0.000 0.984 133 V CB 2.324 33.882 31.823 -0.442 0.000 1.054 133 V HN 0.689 nan 8.190 nan 0.000 0.430 134 D N 3.809 124.015 120.400 -0.323 0.000 2.393 134 D HA 0.275 4.910 4.640 -0.007 0.000 0.232 134 D C 0.544 176.725 176.300 -0.199 0.000 1.192 134 D CA -0.007 53.865 54.000 -0.213 0.000 0.882 134 D CB 0.513 41.254 40.800 -0.099 0.000 1.038 134 D HN 0.358 nan 8.370 nan 0.000 0.499 135 F N 2.322 122.256 119.950 -0.026 0.000 2.407 135 F HA -0.101 4.421 4.527 -0.008 0.000 0.299 135 F C 2.368 178.152 175.800 -0.026 0.000 1.097 135 F CA 0.159 58.139 58.000 -0.034 0.000 1.422 135 F CB -0.347 38.632 39.000 -0.035 0.000 1.067 135 F HN 0.301 nan 8.300 nan 0.000 0.539 136 V N -0.035 119.958 119.914 0.133 0.000 2.453 136 V HA -0.270 3.845 4.120 -0.007 0.000 0.252 136 V C 1.113 177.238 176.094 0.052 0.000 1.068 136 V CA 1.617 63.963 62.300 0.077 0.000 1.070 136 V CB -0.722 31.127 31.823 0.044 0.000 0.664 136 V HN 0.257 nan 8.190 nan 0.000 0.461 137 K N 0.611 121.032 120.400 0.035 0.000 2.559 137 K HA 0.272 4.588 4.320 -0.007 0.000 0.236 137 K C 1.334 177.952 176.600 0.029 0.000 1.185 137 K CA 0.364 56.662 56.287 0.018 0.000 1.157 137 K CB 0.566 33.063 32.500 -0.005 0.000 1.782 137 K HN 0.466 nan 8.250 nan 0.000 0.419 138 S N 0.034 115.768 115.700 0.056 0.000 2.412 138 S HA -0.274 4.192 4.470 -0.007 0.000 0.246 138 S C 2.001 176.624 174.600 0.039 0.000 1.073 138 S CA 1.858 60.101 58.200 0.070 0.000 1.186 138 S CB -0.740 62.490 63.200 0.049 0.000 1.084 138 S HN 0.283 nan 8.310 nan 0.000 0.434 139 V N 2.778 122.703 119.914 0.018 0.000 2.380 139 V HA -0.244 3.872 4.120 -0.007 0.000 0.251 139 V C 2.753 178.844 176.094 -0.004 0.000 1.063 139 V CA 2.333 64.636 62.300 0.006 0.000 1.055 139 V CB -1.043 30.781 31.823 0.002 0.000 0.657 139 V HN 0.652 nan 8.190 nan 0.000 0.455 140 E N 0.379 120.574 120.200 -0.009 0.000 2.106 140 E HA -0.165 4.181 4.350 -0.007 0.000 0.192 140 E C 2.205 178.779 176.600 -0.044 0.000 0.984 140 E CA 1.172 57.559 56.400 -0.023 0.000 0.806 140 E CB -0.242 29.443 29.700 -0.025 0.000 0.750 140 E HN 0.560 nan 8.360 nan 0.000 0.458 141 A N 1.304 124.095 122.820 -0.049 0.000 1.877 141 A HA -0.067 4.249 4.320 -0.007 0.000 0.216 141 A C 2.448 179.974 177.584 -0.096 0.000 1.186 141 A CA 1.744 53.718 52.037 -0.105 0.000 0.620 141 A CB -0.905 18.055 19.000 -0.067 0.000 0.822 141 A HN 0.423 nan 8.150 nan 0.000 0.443 142 A N -0.450 122.352 122.820 -0.030 0.000 1.908 142 A HA 0.087 4.403 4.320 -0.007 0.000 0.218 142 A C 2.414 179.978 177.584 -0.034 0.000 1.181 142 A CA 1.996 54.016 52.037 -0.028 0.000 0.627 142 A CB -1.420 17.579 19.000 -0.002 0.000 0.818 142 A HN 0.770 nan 8.150 nan 0.000 0.445 143 G N -0.717 108.067 108.800 -0.026 0.000 2.432 143 G HA2 0.026 3.981 3.960 -0.007 0.000 0.219 143 G HA3 0.026 3.981 3.960 -0.007 0.000 0.219 143 G C 1.680 176.573 174.900 -0.011 0.000 1.135 143 G CA 1.408 46.499 45.100 -0.014 0.000 0.767 143 G HN 0.785 nan 8.290 nan 0.000 0.550 144 A N 0.814 123.609 122.820 -0.041 0.000 1.873 144 A HA 0.119 4.435 4.320 -0.007 0.000 0.215 144 A C 2.381 179.954 177.584 -0.017 0.000 1.186 144 A CA 1.136 53.154 52.037 -0.032 0.000 0.616 144 A CB -0.301 18.649 19.000 -0.084 0.000 0.823 144 A HN 0.353 nan 8.150 nan 0.000 0.442 145 I N 0.087 120.565 120.570 -0.153 0.000 2.252 145 I HA -0.227 3.938 4.170 -0.007 0.000 0.245 145 I C 1.823 178.018 176.117 0.130 0.000 1.102 145 I CA 1.139 62.345 61.300 -0.157 0.000 1.385 145 I CB -0.506 37.284 38.000 -0.351 0.000 1.064 145 I HN 0.277 nan 8.210 nan 0.000 0.414 146 N N 0.712 119.451 118.700 0.066 0.000 2.331 146 N HA -0.126 4.610 4.740 -0.007 0.000 0.180 146 N C 1.799 177.359 175.510 0.084 0.000 1.019 146 N CA 0.833 53.930 53.050 0.078 0.000 0.881 146 N CB -0.139 38.366 38.487 0.029 0.000 0.972 146 N HN 0.205 nan 8.380 nan 0.000 0.435 147 K N -0.031 120.428 120.400 0.098 0.000 2.103 147 K HA -0.075 4.241 4.320 -0.007 0.000 0.204 147 K C 1.830 178.510 176.600 0.134 0.000 1.052 147 K CA 0.397 56.736 56.287 0.086 0.000 0.945 147 K CB -0.422 32.125 32.500 0.077 0.000 0.722 147 K HN 0.278 nan 8.250 nan 0.000 0.443 148 W N 1.398 122.724 121.300 0.044 0.000 2.358 148 W HA -0.188 4.467 4.660 -0.007 0.000 0.303 148 W C 1.573 178.129 176.519 0.062 0.000 1.208 148 W CA 1.143 58.532 57.345 0.074 0.000 1.274 148 W CB -0.269 29.286 29.460 0.158 0.000 1.138 148 W HN -0.217 nan 8.180 nan 0.000 0.515 149 V N 1.118 121.023 119.914 -0.015 0.000 2.307 149 V HA -0.297 3.818 4.120 -0.007 0.000 0.245 149 V C 2.189 178.127 176.094 -0.261 0.000 1.045 149 V CA 2.398 64.525 62.300 -0.289 0.000 1.024 149 V CB -1.026 30.808 31.823 0.018 0.000 0.651 149 V HN 0.195 nan 8.190 nan 0.000 0.449 150 E N -0.056 120.067 120.200 -0.128 0.000 2.085 150 E HA -0.260 4.086 4.350 -0.007 0.000 0.194 150 E C 1.955 178.457 176.600 -0.164 0.000 0.994 150 E CA 1.553 57.880 56.400 -0.122 0.000 0.801 150 E CB -0.169 29.491 29.700 -0.068 0.000 0.743 150 E HN 0.589 nan 8.360 nan 0.000 0.453 151 D N 0.050 120.342 120.400 -0.180 0.000 2.178 151 D HA -0.115 4.521 4.640 -0.007 0.000 0.202 151 D C 1.886 178.032 176.300 -0.258 0.000 0.974 151 D CA 0.773 54.665 54.000 -0.179 0.000 0.841 151 D CB -0.031 40.695 40.800 -0.123 0.000 0.953 151 D HN 0.018 nan 8.370 nan 0.000 0.478 152 Q N -0.458 119.082 119.800 -0.432 0.000 2.378 152 Q HA 0.004 4.340 4.340 -0.007 0.000 0.205 152 Q C 1.305 177.146 176.000 -0.265 0.000 0.954 152 Q CA 0.806 56.353 55.803 -0.427 0.000 0.901 152 Q CB -0.075 28.210 28.738 -0.755 0.000 0.981 152 Q HN 0.402 nan 8.270 nan 0.000 0.483 153 T N -3.660 110.746 114.554 -0.246 0.000 3.296 153 T HA 0.221 4.566 4.350 -0.007 0.000 0.285 153 T C -0.231 174.309 174.700 -0.266 0.000 1.014 153 T CA -0.165 61.802 62.100 -0.221 0.000 0.920 153 T CB -0.706 68.043 68.868 -0.200 0.000 1.143 153 T HN 0.381 nan 8.240 nan 0.000 0.522 154 N N 2.826 121.404 118.700 -0.202 0.000 2.721 154 N HA -0.251 4.485 4.740 -0.007 0.000 0.249 154 N C 0.252 175.653 175.510 -0.181 0.000 1.072 154 N CA 0.410 53.353 53.050 -0.179 0.000 0.710 154 N CB -1.614 36.759 38.487 -0.189 0.000 0.993 154 N HN 0.489 nan 8.380 nan 0.000 0.547 155 N N -1.890 116.711 118.700 -0.165 0.000 2.828 155 N HA -0.211 4.524 4.740 -0.007 0.000 0.248 155 N C 0.972 176.392 175.510 -0.151 0.000 1.044 155 N CA 1.421 54.391 53.050 -0.133 0.000 0.851 155 N CB -0.448 37.980 38.487 -0.099 0.000 1.136 155 N HN 0.508 nan 8.380 nan 0.000 0.572 156 R N 0.353 120.710 120.500 -0.238 0.000 2.092 156 R HA 0.236 4.572 4.340 -0.007 0.000 0.231 156 R C 0.861 177.107 176.300 -0.089 0.000 1.119 156 R CA 1.053 56.997 56.100 -0.260 0.000 0.970 156 R CB 0.257 30.067 30.300 -0.816 0.000 0.864 156 R HN 0.327 nan 8.270 nan 0.000 0.440 157 I N 1.223 121.733 120.570 -0.099 0.000 2.441 157 I HA 0.274 4.440 4.170 -0.007 0.000 0.295 157 I C -0.592 175.485 176.117 -0.067 0.000 0.994 157 I CA -0.766 60.506 61.300 -0.046 0.000 1.144 157 I CB 1.897 39.907 38.000 0.017 0.000 1.314 157 I HN 0.038 nan 8.210 nan 0.000 0.445 158 K N 3.850 124.209 120.400 -0.068 0.000 2.495 158 K HA 0.489 4.805 4.320 -0.007 0.000 0.268 158 K C -0.288 176.290 176.600 -0.037 0.000 1.008 158 K CA -1.082 55.175 56.287 -0.050 0.000 0.882 158 K CB 0.928 33.393 32.500 -0.059 0.000 1.443 158 K HN 0.352 nan 8.250 nan 0.000 0.447 159 N N 0.662 119.350 118.700 -0.020 0.000 2.725 159 N HA -0.186 4.549 4.740 -0.007 0.000 0.251 159 N C 0.218 175.728 175.510 0.000 0.000 1.031 159 N CA 0.430 53.472 53.050 -0.013 0.000 0.720 159 N CB -0.607 37.864 38.487 -0.027 0.000 0.930 159 N HN 0.797 nan 8.380 nan 0.000 0.543 160 L N -0.929 120.308 121.223 0.023 0.000 2.017 160 L HA 0.018 4.354 4.340 -0.007 0.000 0.208 160 L C 0.902 177.796 176.870 0.040 0.000 1.073 160 L CA 1.438 56.305 54.840 0.045 0.000 0.745 160 L CB 0.127 42.240 42.059 0.090 0.000 0.894 160 L HN 0.162 nan 8.230 nan 0.000 0.432 161 V N 0.193 120.129 119.914 0.037 0.000 2.459 161 V HA 0.327 4.443 4.120 -0.007 0.000 0.295 161 V C -1.018 175.081 176.094 0.009 0.000 1.029 161 V CA -0.827 61.487 62.300 0.024 0.000 0.874 161 V CB 1.497 33.335 31.823 0.025 0.000 0.985 161 V HN 0.314 nan 8.190 nan 0.000 0.438 162 D N 6.704 127.105 120.400 0.002 0.000 2.264 162 D HA 0.467 5.103 4.640 -0.007 0.000 0.250 162 D C -1.674 174.625 176.300 -0.002 0.000 1.113 162 D CA -1.570 52.428 54.000 -0.003 0.000 0.871 162 D CB 2.237 43.032 40.800 -0.007 0.000 1.167 162 D HN 0.388 nan 8.370 nan 0.000 0.447 163 P HA -0.153 nan 4.420 nan 0.000 0.217 163 P C 0.427 177.727 177.300 -0.000 0.000 1.148 163 P CA 0.932 64.033 63.100 0.002 0.000 0.828 163 P CB 0.210 31.911 31.700 0.001 0.000 0.783 164 D N -0.269 120.128 120.400 -0.005 0.000 2.097 164 D HA -0.122 4.513 4.640 -0.007 0.000 0.195 164 D C 1.979 178.270 176.300 -0.015 0.000 0.989 164 D CA 1.597 55.592 54.000 -0.009 0.000 0.827 164 D CB -1.018 39.776 40.800 -0.010 0.000 0.966 164 D HN 0.082 nan 8.370 nan 0.000 0.456 165 A N 0.372 123.182 122.820 -0.017 0.000 2.186 165 A HA -0.073 4.243 4.320 -0.007 0.000 0.219 165 A C 1.209 178.767 177.584 -0.043 0.000 1.159 165 A CA 0.617 52.638 52.037 -0.027 0.000 0.680 165 A CB -0.451 18.535 19.000 -0.023 0.000 0.787 165 A HN 0.186 nan 8.150 nan 0.000 0.467 166 L N 0.272 121.474 121.223 -0.034 0.000 2.334 166 L HA 0.381 4.717 4.340 -0.007 0.000 0.275 166 L C -0.616 176.227 176.870 -0.045 0.000 1.036 166 L CA -0.780 54.027 54.840 -0.055 0.000 0.807 166 L CB 1.349 43.413 42.059 0.007 0.000 1.231 166 L HN 0.173 nan 8.230 nan 0.000 0.438 167 D N 0.497 120.847 120.400 -0.083 0.000 2.414 167 D HA 0.185 4.821 4.640 -0.007 0.000 0.241 167 D C 0.253 176.546 176.300 -0.012 0.000 1.008 167 D CA -0.473 53.499 54.000 -0.046 0.000 1.001 167 D CB 1.768 42.532 40.800 -0.060 0.000 1.277 167 D HN 0.509 nan 8.370 nan 0.000 0.538 168 E N -0.701 119.509 120.200 0.016 0.000 2.358 168 E HA -0.052 4.293 4.350 -0.007 0.000 0.195 168 E C 1.036 177.664 176.600 0.046 0.000 1.010 168 E CA 0.745 57.176 56.400 0.051 0.000 0.856 168 E CB 0.055 29.777 29.700 0.038 0.000 0.795 168 E HN 0.405 nan 8.360 nan 0.000 0.504 169 T N -1.134 113.422 114.554 0.003 0.000 3.105 169 T HA 0.063 4.408 4.350 -0.007 0.000 0.253 169 T C 0.788 175.446 174.700 -0.070 0.000 1.047 169 T CA -0.332 61.764 62.100 -0.005 0.000 0.944 169 T CB 0.071 68.942 68.868 0.005 0.000 1.016 169 T HN -0.188 nan 8.240 nan 0.000 0.544 170 T N 3.447 117.894 114.554 -0.179 0.000 2.902 170 T HA 0.129 4.475 4.350 -0.007 0.000 0.301 170 T C 1.246 175.714 174.700 -0.387 0.000 1.012 170 T CA -0.382 61.454 62.100 -0.440 0.000 1.151 170 T CB 0.877 69.175 68.868 -0.949 0.000 0.946 170 T HN 0.279 nan 8.240 nan 0.000 0.542 171 R N 1.989 122.269 120.500 -0.367 0.000 2.075 171 R HA 0.149 4.485 4.340 -0.007 0.000 0.220 171 R C 1.048 177.274 176.300 -0.123 0.000 1.118 171 R CA 0.443 56.411 56.100 -0.221 0.000 0.986 171 R CB -0.272 29.807 30.300 -0.369 0.000 0.884 171 R HN 0.709 nan 8.270 nan 0.000 0.439 172 S N -0.743 114.803 115.700 -0.257 0.000 2.565 172 S HA 0.558 5.023 4.470 -0.007 0.000 0.269 172 S C -0.998 173.540 174.600 -0.103 0.000 1.153 172 S CA -0.887 57.280 58.200 -0.055 0.000 0.835 172 S CB 2.377 65.560 63.200 -0.028 0.000 1.122 172 S HN -0.104 nan 8.310 nan 0.000 0.462 173 V N 1.812 121.777 119.914 0.085 0.000 2.808 173 V HA 0.655 4.770 4.120 -0.007 0.000 0.308 173 V C -1.416 174.782 176.094 0.172 0.000 1.099 173 V CA -0.684 61.670 62.300 0.091 0.000 0.920 173 V CB 1.789 33.661 31.823 0.083 0.000 1.014 173 V HN 0.998 nan 8.190 nan 0.000 0.425 174 L N 7.315 128.626 121.223 0.146 0.000 2.287 174 L HA 0.850 5.186 4.340 -0.007 0.000 0.287 174 L C -0.449 176.522 176.870 0.169 0.000 1.022 174 L CA -0.137 54.790 54.840 0.145 0.000 0.814 174 L CB 1.655 43.791 42.059 0.128 0.000 1.217 174 L HN 0.555 nan 8.230 nan 0.000 0.420 175 V N 2.518 122.552 119.914 0.200 0.000 2.628 175 V HA 0.739 4.855 4.120 -0.007 0.000 0.306 175 V C -0.746 175.500 176.094 0.252 0.000 1.045 175 V CA -0.607 61.835 62.300 0.237 0.000 0.905 175 V CB 1.682 33.699 31.823 0.322 0.000 0.997 175 V HN 0.931 nan 8.190 nan 0.000 0.436 176 N N 2.188 121.024 118.700 0.226 0.000 2.371 176 N HA 0.808 5.543 4.740 -0.007 0.000 0.291 176 N C -0.925 174.701 175.510 0.193 0.000 1.053 176 N CA 0.211 53.388 53.050 0.211 0.000 0.870 176 N CB 2.178 40.768 38.487 0.171 0.000 1.503 176 N HN 1.330 nan 8.380 nan 0.000 0.485 177 A N 3.160 126.090 122.820 0.184 0.000 2.393 177 A HA 0.773 5.089 4.320 -0.007 0.000 0.306 177 A C -1.279 176.384 177.584 0.132 0.000 1.050 177 A CA -0.660 51.460 52.037 0.139 0.000 0.724 177 A CB 0.700 19.754 19.000 0.090 0.000 1.248 177 A HN 0.747 nan 8.150 nan 0.000 0.424 178 I N 1.599 122.253 120.570 0.141 0.000 2.534 178 I HA 0.704 4.870 4.170 -0.007 0.000 0.288 178 I C -2.053 174.162 176.117 0.163 0.000 1.077 178 I CA -0.674 60.711 61.300 0.143 0.000 1.051 178 I CB 1.596 39.677 38.000 0.134 0.000 1.234 178 I HN 0.757 nan 8.210 nan 0.000 0.425 179 Y N 7.956 128.270 120.300 0.023 0.000 2.499 179 Y HA 0.747 5.295 4.550 -0.004 0.000 0.347 179 Y C -2.106 173.794 175.900 -0.001 0.000 0.987 179 Y CA -1.176 56.914 58.100 -0.016 0.000 1.044 179 Y CB 1.818 40.264 38.460 -0.023 0.000 1.245 179 Y HN 0.593 nan 8.280 nan 0.000 0.461 180 F N 5.358 124.530 119.950 -1.297 0.000 2.628 180 F HA 0.619 5.142 4.527 -0.007 0.000 0.309 180 F C -1.911 173.189 175.800 -1.166 0.000 1.108 180 F CA -0.672 56.727 58.000 -1.003 0.000 0.971 180 F CB 1.559 40.265 39.000 -0.489 0.000 1.279 180 F HN 0.532 nan 8.300 nan 0.000 0.441 181 K N 3.642 122.870 120.400 -1.952 0.000 2.550 181 K HA 0.657 4.973 4.320 -0.007 0.000 0.252 181 K C -1.260 174.308 176.600 -1.719 0.000 0.943 181 K CA -0.779 54.590 56.287 -1.530 0.000 0.806 181 K CB 2.137 34.167 32.500 -0.783 0.000 1.289 181 K HN 0.952 nan 8.250 nan 0.000 0.435 182 G N 0.226 108.158 108.800 -1.448 0.000 2.600 182 G HA2 0.475 4.431 3.960 -0.007 0.000 0.303 182 G HA3 0.475 4.431 3.960 -0.007 0.000 0.303 182 G C -1.388 173.131 174.900 -0.636 0.000 1.253 182 G CA -0.454 43.920 45.100 -1.211 0.000 0.974 182 G HN 0.322 nan 8.290 nan 0.000 0.483 183 S N -0.209 115.287 115.700 -0.340 0.000 2.640 183 S HA 0.395 4.861 4.470 -0.007 0.000 0.320 183 S C -0.695 174.050 174.600 0.243 0.000 1.097 183 S CA -0.704 57.462 58.200 -0.056 0.000 1.092 183 S CB 0.104 63.282 63.200 -0.037 0.000 0.988 183 S HN 0.392 nan 8.310 nan 0.000 0.470 184 W N 3.906 125.395 121.300 0.316 0.000 2.231 184 W HA 0.158 4.807 4.660 -0.018 0.000 0.341 184 W C 1.674 178.230 176.519 0.062 0.000 1.298 184 W CA -0.259 57.166 57.345 0.134 0.000 1.266 184 W CB 0.523 30.023 29.460 0.066 0.000 1.172 184 W HN 0.716 nan 8.180 nan 0.000 0.568 185 K N 0.991 121.565 120.400 0.289 0.000 2.152 185 K HA -0.220 4.095 4.320 -0.007 0.000 0.206 185 K C -0.175 176.482 176.600 0.094 0.000 1.048 185 K CA 1.661 58.038 56.287 0.149 0.000 0.933 185 K CB -0.006 32.550 32.500 0.092 0.000 0.721 185 K HN 0.438 nan 8.250 nan 0.000 0.447 186 D N 0.023 120.465 120.400 0.070 0.000 2.575 186 D HA 0.133 4.768 4.640 -0.007 0.000 0.250 186 D C -1.473 174.784 176.300 -0.071 0.000 1.279 186 D CA -0.787 53.193 54.000 -0.033 0.000 0.925 186 D CB 0.911 41.631 40.800 -0.133 0.000 1.261 186 D HN 0.152 nan 8.370 nan 0.000 0.567 187 K N 1.305 121.718 120.400 0.022 0.000 2.336 187 K HA 0.295 4.610 4.320 -0.007 0.000 0.262 187 K C -0.762 175.783 176.600 -0.092 0.000 0.992 187 K CA 0.027 56.365 56.287 0.086 0.000 0.927 187 K CB 0.423 32.998 32.500 0.125 0.000 0.956 187 K HN 0.142 nan 8.250 nan 0.000 0.495 188 F N 0.619 120.562 119.950 -0.011 0.000 2.397 188 F HA 0.256 4.778 4.527 -0.009 0.000 0.331 188 F C 0.613 176.400 175.800 -0.022 0.000 1.090 188 F CA -0.723 57.234 58.000 -0.072 0.000 1.065 188 F CB 1.298 40.242 39.000 -0.094 0.000 1.184 188 F HN 0.486 nan 8.300 nan 0.000 0.499 189 N N 3.546 122.335 118.700 0.148 0.000 2.406 189 N HA 0.068 4.804 4.740 -0.007 0.000 0.251 189 N C 0.887 176.451 175.510 0.091 0.000 1.069 189 N CA -0.080 53.023 53.050 0.088 0.000 0.947 189 N CB 1.311 39.822 38.487 0.040 0.000 1.111 189 N HN 0.598 nan 8.380 nan 0.000 0.497 190 K N 2.014 122.462 120.400 0.080 0.000 2.089 190 K HA -0.224 4.091 4.320 -0.007 0.000 0.210 190 K C 0.867 177.492 176.600 0.042 0.000 1.048 190 K CA 1.679 58.001 56.287 0.059 0.000 0.926 190 K CB 0.190 32.719 32.500 0.048 0.000 0.714 190 K HN 0.459 nan 8.250 nan 0.000 0.448 191 E N 0.085 120.307 120.200 0.037 0.000 2.265 191 E HA -0.129 4.217 4.350 -0.007 0.000 0.196 191 E C 1.814 178.431 176.600 0.029 0.000 0.996 191 E CA 0.837 57.254 56.400 0.028 0.000 0.832 191 E CB -0.010 29.704 29.700 0.023 0.000 0.756 191 E HN 0.155 nan 8.360 nan 0.000 0.491 192 R N -0.068 120.453 120.500 0.035 0.000 2.240 192 R HA 0.072 4.408 4.340 -0.007 0.000 0.203 192 R C 0.037 176.358 176.300 0.035 0.000 1.011 192 R CA 0.402 56.522 56.100 0.033 0.000 1.007 192 R CB 0.271 30.591 30.300 0.033 0.000 0.911 192 R HN 0.006 nan 8.270 nan 0.000 0.468 193 T N 2.402 116.975 114.554 0.032 0.000 2.888 193 T HA 0.213 4.558 4.350 -0.007 0.000 0.301 193 T C 0.112 174.829 174.700 0.028 0.000 1.001 193 T CA 0.360 62.472 62.100 0.020 0.000 1.147 193 T CB 0.693 69.564 68.868 0.006 0.000 0.931 193 T HN 0.247 nan 8.240 nan 0.000 0.541 194 M N 0.942 120.564 119.600 0.037 0.000 2.622 194 M HA 0.576 5.051 4.480 -0.007 0.000 0.276 194 M C -1.721 174.608 176.300 0.048 0.000 1.265 194 M CA -1.163 54.162 55.300 0.041 0.000 0.850 194 M CB 1.849 34.478 32.600 0.047 0.000 1.720 194 M HN 0.064 nan 8.290 nan 0.000 0.465 195 D N 2.869 123.294 120.400 0.041 0.000 2.358 195 D HA 0.354 4.990 4.640 -0.007 0.000 0.258 195 D C -0.598 175.730 176.300 0.047 0.000 1.223 195 D CA 0.402 54.427 54.000 0.042 0.000 0.886 195 D CB 0.659 41.478 40.800 0.032 0.000 1.120 195 D HN 0.471 nan 8.370 nan 0.000 0.482 196 R N 1.488 122.024 120.500 0.060 0.000 2.888 196 R HA 0.282 4.618 4.340 -0.007 0.000 0.266 196 R C -0.677 175.648 176.300 0.042 0.000 1.020 196 R CA -0.943 55.187 56.100 0.050 0.000 0.963 196 R CB 1.482 31.823 30.300 0.069 0.000 1.197 196 R HN 0.224 nan 8.270 nan 0.000 0.481 197 D N 0.939 121.331 120.400 -0.013 0.000 2.443 197 D HA 0.085 4.721 4.640 -0.007 0.000 0.239 197 D C -1.056 175.172 176.300 -0.119 0.000 1.136 197 D CA 0.864 54.813 54.000 -0.086 0.000 0.879 197 D CB 0.396 41.093 40.800 -0.171 0.000 1.195 197 D HN 0.163 nan 8.370 nan 0.000 0.443 198 F N 1.377 121.161 119.950 -0.276 0.000 2.562 198 F HA 0.224 4.746 4.527 -0.009 0.000 0.319 198 F C -0.650 174.990 175.800 -0.268 0.000 1.154 198 F CA -0.805 57.061 58.000 -0.225 0.000 0.931 198 F CB 1.137 40.112 39.000 -0.043 0.000 1.198 198 F HN 0.268 nan 8.300 nan 0.000 0.444 199 H N 5.344 124.272 119.070 -0.237 0.000 2.872 199 H HA 0.289 4.840 4.556 -0.008 0.000 0.273 199 H C 0.887 176.230 175.328 0.025 0.000 1.205 199 H CA -0.437 55.565 56.048 -0.077 0.000 1.342 199 H CB 1.004 30.689 29.762 -0.129 0.000 1.469 199 H HN 0.496 nan 8.280 nan 0.000 0.487 200 V N 1.986 122.062 119.914 0.270 0.000 2.453 200 V HA -0.120 3.996 4.120 -0.007 0.000 0.247 200 V C 1.131 177.324 176.094 0.166 0.000 1.048 200 V CA 1.610 64.074 62.300 0.272 0.000 1.049 200 V CB -0.196 31.754 31.823 0.211 0.000 0.672 200 V HN 0.807 nan 8.190 nan 0.000 0.457 201 S N -2.286 113.494 115.700 0.132 0.000 2.685 201 S HA 0.450 4.915 4.470 -0.007 0.000 0.282 201 S C 0.290 174.934 174.600 0.073 0.000 1.159 201 S CA -0.725 57.527 58.200 0.087 0.000 0.833 201 S CB 1.814 65.055 63.200 0.068 0.000 1.151 201 S HN -0.125 nan 8.310 nan 0.000 0.485 202 K N 0.802 121.225 120.400 0.039 0.000 2.442 202 K HA -0.050 4.266 4.320 -0.007 0.000 0.198 202 K C 0.298 176.912 176.600 0.024 0.000 1.044 202 K CA 1.825 58.120 56.287 0.013 0.000 0.948 202 K CB -0.743 31.758 32.500 0.000 0.000 0.762 202 K HN 0.857 nan 8.250 nan 0.000 0.472 203 D N -2.282 118.144 120.400 0.043 0.000 2.520 203 D HA 0.058 4.694 4.640 -0.007 0.000 0.223 203 D C 0.141 176.477 176.300 0.060 0.000 1.186 203 D CA -0.272 53.755 54.000 0.044 0.000 0.821 203 D CB 0.317 41.135 40.800 0.031 0.000 1.072 203 D HN -0.184 nan 8.370 nan 0.000 0.518 204 K N 0.580 121.027 120.400 0.079 0.000 2.323 204 K HA 0.542 4.858 4.320 -0.007 0.000 0.259 204 K C -1.289 175.380 176.600 0.115 0.000 0.947 204 K CA -0.279 56.058 56.287 0.085 0.000 0.819 204 K CB 1.727 34.273 32.500 0.076 0.000 1.109 204 K HN -0.078 nan 8.250 nan 0.000 0.429 205 T N 4.961 119.572 114.554 0.096 0.000 2.881 205 T HA 0.487 4.832 4.350 -0.007 0.000 0.290 205 T C -0.380 174.355 174.700 0.058 0.000 1.000 205 T CA -0.667 61.479 62.100 0.076 0.000 0.978 205 T CB 0.787 69.696 68.868 0.068 0.000 0.997 205 T HN 0.626 nan 8.240 nan 0.000 0.443 206 I N -0.658 119.954 120.570 0.070 0.000 3.108 206 I HA 0.706 4.871 4.170 -0.007 0.000 0.312 206 I C -0.917 175.236 176.117 0.060 0.000 1.095 206 I CA -1.324 60.013 61.300 0.062 0.000 1.000 206 I CB 2.046 40.086 38.000 0.065 0.000 1.229 206 I HN 0.210 nan 8.210 nan 0.000 0.454 207 K N 3.583 124.009 120.400 0.043 0.000 2.316 207 K HA 0.560 4.875 4.320 -0.007 0.000 0.267 207 K C -0.859 175.765 176.600 0.039 0.000 1.025 207 K CA -0.647 55.665 56.287 0.042 0.000 0.896 207 K CB 2.211 34.729 32.500 0.029 0.000 1.124 207 K HN 0.631 nan 8.250 nan 0.000 0.451 208 V N 0.130 120.076 119.914 0.053 0.000 2.769 208 V HA 0.535 4.650 4.120 -0.007 0.000 0.312 208 V C -2.792 173.330 176.094 0.046 0.000 1.061 208 V CA -3.183 59.134 62.300 0.029 0.000 0.931 208 V CB 1.649 33.460 31.823 -0.020 0.000 1.010 208 V HN 0.453 nan 8.190 nan 0.000 0.433 209 P HA 0.272 nan 4.420 nan 0.000 0.263 209 P C -0.401 176.924 177.300 0.041 0.000 1.195 209 P CA 0.636 63.756 63.100 0.033 0.000 0.762 209 P CB 0.271 31.984 31.700 0.022 0.000 0.799 210 T N 4.666 119.246 114.554 0.044 0.000 2.848 210 T HA 0.484 4.830 4.350 -0.007 0.000 0.285 210 T C 0.148 174.838 174.700 -0.017 0.000 0.995 210 T CA -0.588 61.538 62.100 0.043 0.000 0.970 210 T CB 0.712 69.650 68.868 0.116 0.000 0.976 210 T HN 0.212 nan 8.240 nan 0.000 0.441 211 M N 3.416 122.929 119.600 -0.145 0.000 2.235 211 M HA 0.511 4.987 4.480 -0.007 0.000 0.351 211 M C -0.532 175.666 176.300 -0.170 0.000 1.178 211 M CA -0.235 54.904 55.300 -0.268 0.000 1.143 211 M CB 0.586 32.709 32.600 -0.795 0.000 1.530 211 M HN 0.424 nan 8.290 nan 0.000 0.461 212 I N 1.308 121.886 120.570 0.013 0.000 2.498 212 I HA 0.836 5.002 4.170 -0.007 0.000 0.290 212 I C 0.032 176.189 176.117 0.067 0.000 1.032 212 I CA -0.500 60.758 61.300 -0.070 0.000 1.073 212 I CB 2.304 40.208 38.000 -0.159 0.000 1.251 212 I HN 0.840 nan 8.210 nan 0.000 0.426 213 G N 3.870 112.614 108.800 -0.093 0.000 2.616 213 G HA2 0.403 4.359 3.960 -0.007 0.000 0.294 213 G HA3 0.403 4.359 3.960 -0.007 0.000 0.294 213 G C -1.989 172.714 174.900 -0.328 0.000 1.489 213 G CA -0.831 44.113 45.100 -0.259 0.000 0.836 213 G HN 0.535 nan 8.290 nan 0.000 0.527 214 K N 0.992 121.218 120.400 -0.290 0.000 2.248 214 K HA 0.634 4.949 4.320 -0.007 0.000 0.281 214 K C -0.266 176.172 176.600 -0.271 0.000 1.054 214 K CA -0.385 55.754 56.287 -0.247 0.000 0.903 214 K CB 0.554 32.948 32.500 -0.177 0.000 1.077 214 K HN 0.395 nan 8.250 nan 0.000 0.474 215 K N 3.190 123.433 120.400 -0.261 0.000 2.508 215 K HA 0.251 4.567 4.320 -0.007 0.000 0.260 215 K C -1.303 175.194 176.600 -0.172 0.000 0.949 215 K CA -1.046 55.088 56.287 -0.256 0.000 0.834 215 K CB 1.600 33.874 32.500 -0.377 0.000 1.365 215 K HN 0.585 nan 8.250 nan 0.000 0.437 216 D N 2.473 122.791 120.400 -0.135 0.000 2.317 216 D HA 0.243 4.879 4.640 -0.007 0.000 0.252 216 D C -0.057 176.189 176.300 -0.090 0.000 1.174 216 D CA 0.111 54.058 54.000 -0.087 0.000 0.866 216 D CB 1.392 42.158 40.800 -0.057 0.000 1.127 216 D HN 0.355 nan 8.370 nan 0.000 0.467 217 V N 0.468 120.335 119.914 -0.077 0.000 3.156 217 V HA 0.622 4.738 4.120 -0.007 0.000 0.310 217 V C -0.601 175.459 176.094 -0.056 0.000 1.234 217 V CA -1.202 61.060 62.300 -0.064 0.000 1.065 217 V CB 2.440 34.227 31.823 -0.060 0.000 1.088 217 V HN 0.277 nan 8.190 nan 0.000 0.451 218 R N 0.966 121.437 120.500 -0.048 0.000 2.295 218 R HA 0.575 4.911 4.340 -0.007 0.000 0.324 218 R C -1.692 174.557 176.300 -0.085 0.000 0.968 218 R CA -0.241 55.812 56.100 -0.078 0.000 0.837 218 R CB 1.715 31.988 30.300 -0.045 0.000 1.133 218 R HN 0.916 nan 8.270 nan 0.000 0.450 219 Y N 1.021 121.078 120.300 -0.405 0.000 2.570 219 Y HA 0.662 5.205 4.550 -0.011 0.000 0.345 219 Y C -1.416 174.225 175.900 -0.432 0.000 1.014 219 Y CA -0.757 57.110 58.100 -0.387 0.000 1.063 219 Y CB 2.321 40.539 38.460 -0.404 0.000 1.272 219 Y HN 0.745 nan 8.280 nan 0.000 0.477 220 A N 3.575 125.871 122.820 -0.873 0.000 2.573 220 A HA 0.375 4.691 4.320 -0.007 0.000 0.299 220 A C -2.158 175.098 177.584 -0.546 0.000 1.060 220 A CA -0.665 51.126 52.037 -0.411 0.000 0.736 220 A CB 0.944 19.848 19.000 -0.160 0.000 1.280 220 A HN 0.772 nan 8.150 nan 0.000 0.401 221 D N 1.107 121.402 120.400 -0.176 0.000 2.264 221 D HA 0.505 5.141 4.640 -0.007 0.000 0.250 221 D C -0.530 175.741 176.300 -0.048 0.000 1.113 221 D CA 0.095 54.045 54.000 -0.082 0.000 0.871 221 D CB 1.229 42.081 40.800 0.087 0.000 1.167 221 D HN 0.371 nan 8.370 nan 0.000 0.447 222 V N 6.887 126.766 119.914 -0.059 0.000 2.289 222 V HA 0.262 4.378 4.120 -0.007 0.000 0.272 222 V C -1.406 174.674 176.094 -0.023 0.000 1.026 222 V CA -1.155 61.121 62.300 -0.040 0.000 0.807 222 V CB 1.049 32.836 31.823 -0.061 0.000 1.044 222 V HN 0.608 nan 8.190 nan 0.000 0.443 223 P HA -0.220 nan 4.420 nan 0.000 0.216 223 P C 1.456 178.750 177.300 -0.010 0.000 1.150 223 P CA 1.349 64.447 63.100 -0.003 0.000 0.837 223 P CB 0.668 32.371 31.700 0.004 0.000 0.786 224 E N 0.316 120.507 120.200 -0.015 0.000 2.097 224 E HA -0.168 4.178 4.350 -0.007 0.000 0.196 224 E C 1.709 178.293 176.600 -0.027 0.000 1.000 224 E CA 1.160 57.548 56.400 -0.020 0.000 0.804 224 E CB -0.383 29.302 29.700 -0.024 0.000 0.740 224 E HN 0.238 nan 8.360 nan 0.000 0.454 225 L N 0.289 121.491 121.223 -0.035 0.000 2.607 225 L HA 0.119 4.454 4.340 -0.007 0.000 0.228 225 L C 0.331 177.186 176.870 -0.026 0.000 1.123 225 L CA 0.048 54.863 54.840 -0.042 0.000 0.890 225 L CB -0.016 42.003 42.059 -0.067 0.000 1.103 225 L HN 0.107 nan 8.230 nan 0.000 0.468 226 D N 1.043 121.432 120.400 -0.017 0.000 2.686 226 D HA -0.176 4.460 4.640 -0.007 0.000 0.235 226 D C -0.077 176.222 176.300 -0.002 0.000 1.160 226 D CA 0.868 54.864 54.000 -0.006 0.000 0.645 226 D CB -0.299 40.499 40.800 -0.002 0.000 1.039 226 D HN 0.502 nan 8.370 nan 0.000 0.423 227 A N 0.104 122.917 122.820 -0.011 0.000 2.567 227 A HA 0.777 5.093 4.320 -0.007 0.000 0.289 227 A C -0.833 176.730 177.584 -0.036 0.000 1.177 227 A CA -0.913 51.120 52.037 -0.007 0.000 0.694 227 A CB 1.387 20.386 19.000 -0.000 0.000 1.292 227 A HN 0.066 nan 8.150 nan 0.000 0.425 228 K N 0.267 120.643 120.400 -0.041 0.000 2.270 228 K HA 0.600 4.916 4.320 -0.007 0.000 0.255 228 K C -0.933 175.574 176.600 -0.155 0.000 0.936 228 K CA -0.187 56.016 56.287 -0.141 0.000 0.809 228 K CB 2.172 34.640 32.500 -0.053 0.000 1.131 228 K HN 0.708 nan 8.250 nan 0.000 0.427 229 M N 4.033 123.457 119.600 -0.293 0.000 2.364 229 M HA 0.493 4.968 4.480 -0.007 0.000 0.334 229 M C -1.615 174.549 176.300 -0.226 0.000 1.107 229 M CA -0.761 54.432 55.300 -0.179 0.000 0.988 229 M CB 0.904 33.421 32.600 -0.139 0.000 1.673 229 M HN 0.586 nan 8.290 nan 0.000 0.441 230 I N 2.912 123.446 120.570 -0.060 0.000 2.647 230 I HA 0.414 4.579 4.170 -0.007 0.000 0.295 230 I C -0.939 175.191 176.117 0.022 0.000 1.078 230 I CA -0.371 60.925 61.300 -0.006 0.000 1.048 230 I CB 2.342 40.373 38.000 0.052 0.000 1.239 230 I HN 0.636 nan 8.210 nan 0.000 0.421 231 E N 6.221 126.428 120.200 0.011 0.000 2.244 231 E HA 0.587 4.933 4.350 -0.007 0.000 0.260 231 E C -1.590 175.018 176.600 0.013 0.000 0.884 231 E CA -0.621 55.795 56.400 0.026 0.000 0.777 231 E CB 1.423 31.130 29.700 0.012 0.000 1.197 231 E HN 0.534 nan 8.360 nan 0.000 0.416 232 M N 2.523 122.145 119.600 0.037 0.000 2.436 232 M HA 0.313 4.788 4.480 -0.007 0.000 0.331 232 M C -0.328 175.998 176.300 0.044 0.000 1.135 232 M CA -0.634 54.668 55.300 0.004 0.000 0.987 232 M CB 2.070 34.624 32.600 -0.076 0.000 1.687 232 M HN 0.516 nan 8.290 nan 0.000 0.445 233 S N 1.856 117.569 115.700 0.021 0.000 2.593 233 S HA 0.655 5.120 4.470 -0.007 0.000 0.297 233 S C -1.063 173.549 174.600 0.021 0.000 1.112 233 S CA -0.667 57.551 58.200 0.030 0.000 1.043 233 S CB 1.016 64.247 63.200 0.053 0.000 1.054 233 S HN 0.519 nan 8.310 nan 0.000 0.516 234 Y N 0.613 121.033 120.300 0.200 0.000 2.480 234 Y HA 0.413 4.956 4.550 -0.011 0.000 0.323 234 Y C 1.111 177.072 175.900 0.101 0.000 1.267 234 Y CA -1.025 57.158 58.100 0.138 0.000 1.336 234 Y CB 0.466 38.946 38.460 0.033 0.000 1.361 234 Y HN 0.727 nan 8.280 nan 0.000 0.518 235 E N 0.060 120.419 120.200 0.266 0.000 2.481 235 E HA 0.146 4.492 4.350 -0.007 0.000 0.263 235 E C 0.744 177.422 176.600 0.130 0.000 0.992 235 E CA 1.474 57.966 56.400 0.153 0.000 0.938 235 E CB 0.090 29.855 29.700 0.108 0.000 0.933 235 E HN 0.880 nan 8.360 nan 0.000 0.453 236 G N 3.571 112.427 108.800 0.093 0.000 2.268 236 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.240 236 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.240 236 G C 0.258 175.203 174.900 0.074 0.000 1.010 236 G CA 0.117 45.264 45.100 0.078 0.000 0.618 236 G HN 0.852 nan 8.290 nan 0.000 0.516 237 D N -0.209 120.247 120.400 0.094 0.000 2.870 237 D HA -0.174 4.462 4.640 -0.007 0.000 0.228 237 D C 1.394 177.726 176.300 0.053 0.000 1.147 237 D CA 1.589 55.633 54.000 0.073 0.000 0.757 237 D CB -0.996 39.830 40.800 0.043 0.000 1.091 237 D HN 0.804 nan 8.370 nan 0.000 0.429 238 Q N -0.789 119.059 119.800 0.079 0.000 2.442 238 Q HA 0.333 4.669 4.340 -0.007 0.000 0.228 238 Q C 0.974 176.996 176.000 0.037 0.000 0.902 238 Q CA 0.655 56.467 55.803 0.014 0.000 0.933 238 Q CB 0.791 29.562 28.738 0.055 0.000 1.071 238 Q HN 0.261 nan 8.270 nan 0.000 0.562 239 A N 0.764 123.700 122.820 0.193 0.000 2.337 239 A HA 0.713 5.028 4.320 -0.007 0.000 0.331 239 A C -0.639 177.122 177.584 0.295 0.000 1.137 239 A CA -0.402 51.791 52.037 0.259 0.000 0.807 239 A CB 1.913 21.110 19.000 0.329 0.000 1.250 239 A HN 0.021 nan 8.150 nan 0.000 0.468 240 S N -0.167 115.673 115.700 0.233 0.000 2.556 240 S HA 0.598 5.064 4.470 -0.007 0.000 0.271 240 S C -1.024 173.680 174.600 0.173 0.000 1.135 240 S CA -0.465 57.844 58.200 0.182 0.000 0.858 240 S CB 1.455 64.706 63.200 0.086 0.000 1.114 240 S HN 0.852 nan 8.310 nan 0.000 0.468 241 M N 4.240 123.945 119.600 0.176 0.000 2.088 241 M HA 0.546 5.021 4.480 -0.007 0.000 0.346 241 M C -1.476 174.925 176.300 0.169 0.000 1.111 241 M CA -0.322 55.106 55.300 0.213 0.000 1.017 241 M CB 0.177 33.006 32.600 0.380 0.000 1.568 241 M HN 0.458 nan 8.290 nan 0.000 0.445 242 I N 6.874 127.525 120.570 0.134 0.000 2.353 242 I HA 0.365 4.531 4.170 -0.007 0.000 0.293 242 I C -0.621 175.628 176.117 0.219 0.000 0.992 242 I CA -0.339 61.046 61.300 0.143 0.000 1.268 242 I CB 0.904 38.980 38.000 0.127 0.000 1.387 242 I HN 0.741 nan 8.210 nan 0.000 0.478 243 I N 7.168 127.863 120.570 0.209 0.000 2.466 243 I HA 0.417 4.583 4.170 -0.007 0.000 0.289 243 I C -0.356 175.903 176.117 0.237 0.000 1.026 243 I CA -0.349 61.111 61.300 0.267 0.000 1.078 243 I CB 2.333 40.428 38.000 0.158 0.000 1.249 243 I HN 0.299 nan 8.210 nan 0.000 0.429 244 I N 7.070 127.858 120.570 0.363 0.000 2.382 244 I HA 0.317 4.483 4.170 -0.007 0.000 0.285 244 I C -1.019 175.256 176.117 0.262 0.000 1.007 244 I CA -0.711 60.736 61.300 0.244 0.000 1.142 244 I CB 1.847 39.968 38.000 0.202 0.000 1.289 244 I HN 0.310 nan 8.210 nan 0.000 0.453 245 L N 10.326 131.643 121.223 0.156 0.000 2.276 245 L HA 0.594 4.930 4.340 -0.007 0.000 0.286 245 L C -2.331 174.601 176.870 0.103 0.000 1.024 245 L CA -1.806 53.130 54.840 0.160 0.000 0.826 245 L CB 1.015 43.133 42.059 0.099 0.000 1.211 245 L HN 0.250 nan 8.230 nan 0.000 0.422 246 P HA 0.096 nan 4.420 nan 0.000 0.269 246 P C -0.285 177.042 177.300 0.045 0.000 1.209 246 P CA -0.016 63.123 63.100 0.065 0.000 0.776 246 P CB 0.732 32.475 31.700 0.071 0.000 0.876 247 N N 0.675 119.391 118.700 0.026 0.000 2.188 247 N HA -0.107 4.629 4.740 -0.007 0.000 0.184 247 N C 0.771 176.281 175.510 0.001 0.000 1.018 247 N CA 1.124 54.184 53.050 0.016 0.000 0.858 247 N CB 0.025 38.520 38.487 0.013 0.000 0.989 247 N HN 0.582 nan 8.380 nan 0.000 0.426 248 Q N 0.014 119.816 119.800 0.003 0.000 2.227 248 Q HA 0.246 4.582 4.340 -0.007 0.000 0.245 248 Q C 1.248 177.244 176.000 -0.008 0.000 0.926 248 Q CA -0.455 55.342 55.803 -0.011 0.000 0.895 248 Q CB 1.893 30.628 28.738 -0.005 0.000 1.230 248 Q HN -0.119 nan 8.270 nan 0.000 0.450 249 V N 0.661 120.557 119.914 -0.030 0.000 2.515 249 V HA -0.202 3.914 4.120 -0.007 0.000 0.250 249 V C 1.143 177.248 176.094 0.018 0.000 1.058 249 V CA 2.074 64.362 62.300 -0.020 0.000 1.064 249 V CB -0.546 31.247 31.823 -0.051 0.000 0.675 249 V HN 0.845 nan 8.190 nan 0.000 0.461 250 D N -0.062 120.346 120.400 0.014 0.000 2.424 250 D HA 0.131 4.766 4.640 -0.007 0.000 0.220 250 D C 1.685 178.002 176.300 0.029 0.000 1.150 250 D CA 0.674 54.690 54.000 0.026 0.000 0.831 250 D CB 0.194 41.005 40.800 0.018 0.000 0.981 250 D HN 0.315 nan 8.370 nan 0.000 0.500 251 G N 0.698 109.517 108.800 0.031 0.000 2.650 251 G HA2 -0.135 3.821 3.960 -0.007 0.000 0.214 251 G HA3 -0.135 3.821 3.960 -0.007 0.000 0.214 251 G C 1.334 176.263 174.900 0.049 0.000 1.136 251 G CA 0.046 45.165 45.100 0.032 0.000 0.789 251 G HN 0.254 nan 8.290 nan 0.000 0.536 252 I N 2.678 123.289 120.570 0.068 0.000 2.194 252 I HA -0.208 3.958 4.170 -0.007 0.000 0.246 252 I C 3.001 179.165 176.117 0.079 0.000 1.093 252 I CA 2.252 63.607 61.300 0.092 0.000 1.355 252 I CB -0.751 37.313 38.000 0.105 0.000 1.046 252 I HN 0.282 nan 8.210 nan 0.000 0.413 253 T N -1.240 113.347 114.554 0.055 0.000 2.821 253 T HA -0.029 4.317 4.350 -0.007 0.000 0.267 253 T C 2.006 176.729 174.700 0.037 0.000 1.046 253 T CA 1.016 63.142 62.100 0.043 0.000 1.139 253 T CB -1.035 67.848 68.868 0.025 0.000 0.871 253 T HN 0.338 nan 8.240 nan 0.000 0.454 254 A N 1.512 124.349 122.820 0.029 0.000 1.933 254 A HA 0.129 4.445 4.320 -0.007 0.000 0.218 254 A C 2.302 179.894 177.584 0.013 0.000 1.175 254 A CA 1.488 53.536 52.037 0.018 0.000 0.628 254 A CB -0.853 18.154 19.000 0.012 0.000 0.814 254 A HN 0.468 nan 8.150 nan 0.000 0.444 255 L N -0.013 121.221 121.223 0.018 0.000 2.093 255 L HA -0.096 4.240 4.340 -0.007 0.000 0.208 255 L C 2.083 178.950 176.870 -0.004 0.000 1.085 255 L CA 2.319 57.152 54.840 -0.011 0.000 0.755 255 L CB -0.621 41.435 42.059 -0.006 0.000 0.904 255 L HN 0.502 nan 8.230 nan 0.000 0.435 256 E N -0.911 119.336 120.200 0.080 0.000 2.085 256 E HA -0.305 4.041 4.350 -0.007 0.000 0.194 256 E C 2.170 178.845 176.600 0.126 0.000 0.994 256 E CA 1.366 57.883 56.400 0.195 0.000 0.801 256 E CB -0.113 29.693 29.700 0.178 0.000 0.743 256 E HN 0.455 nan 8.360 nan 0.000 0.453 257 Q N 1.064 120.899 119.800 0.058 0.000 2.084 257 Q HA -0.149 4.186 4.340 -0.007 0.000 0.202 257 Q C 1.680 177.687 176.000 0.013 0.000 0.978 257 Q CA 1.622 57.445 55.803 0.034 0.000 0.844 257 Q CB 0.067 28.815 28.738 0.017 0.000 0.898 257 Q HN 0.042 nan 8.270 nan 0.000 0.426 258 K N -0.885 119.508 120.400 -0.012 0.000 2.097 258 K HA -0.064 4.252 4.320 -0.007 0.000 0.205 258 K C 1.307 177.865 176.600 -0.071 0.000 1.050 258 K CA 0.660 56.923 56.287 -0.041 0.000 0.938 258 K CB -0.043 32.422 32.500 -0.058 0.000 0.718 258 K HN 0.127 nan 8.250 nan 0.000 0.442 259 L N 1.506 122.667 121.223 -0.103 0.000 2.633 259 L HA -0.077 4.258 4.340 -0.007 0.000 0.235 259 L C 1.414 178.236 176.870 -0.080 0.000 1.163 259 L CA 1.437 56.163 54.840 -0.190 0.000 0.859 259 L CB -0.595 41.217 42.059 -0.413 0.000 0.973 259 L HN 0.102 nan 8.230 nan 0.000 0.451 260 K N -0.478 119.921 120.400 -0.001 0.000 2.057 260 K HA -0.113 4.203 4.320 -0.007 0.000 0.206 260 K C 0.611 177.213 176.600 0.004 0.000 1.050 260 K CA 0.532 56.837 56.287 0.031 0.000 0.935 260 K CB -0.080 32.440 32.500 0.033 0.000 0.715 260 K HN 0.213 nan 8.250 nan 0.000 0.439 261 D N 1.620 122.011 120.400 -0.015 0.000 2.382 261 D HA -0.003 4.633 4.640 -0.007 0.000 0.259 261 D C -2.045 174.240 176.300 -0.025 0.000 1.224 261 D CA -1.905 52.085 54.000 -0.015 0.000 0.894 261 D CB 1.238 42.025 40.800 -0.021 0.000 1.127 261 D HN -0.095 nan 8.370 nan 0.000 0.487 262 P HA -0.061 nan 4.420 nan 0.000 0.236 262 P C 0.493 177.786 177.300 -0.012 0.000 1.172 262 P CA 0.631 63.730 63.100 -0.002 0.000 0.759 262 P CB 0.275 31.991 31.700 0.027 0.000 0.843 263 K N -1.644 118.744 120.400 -0.020 0.000 2.373 263 K HA 0.324 4.639 4.320 -0.007 0.000 0.200 263 K C 1.680 178.258 176.600 -0.037 0.000 1.054 263 K CA 0.192 56.467 56.287 -0.021 0.000 1.065 263 K CB -0.117 32.377 32.500 -0.010 0.000 0.886 263 K HN -0.030 nan 8.250 nan 0.000 0.546 264 A N 1.158 123.944 122.820 -0.056 0.000 1.908 264 A HA -0.162 4.154 4.320 -0.007 0.000 0.218 264 A C 2.043 179.577 177.584 -0.084 0.000 1.181 264 A CA 1.285 53.278 52.037 -0.073 0.000 0.627 264 A CB -0.385 18.557 19.000 -0.098 0.000 0.818 264 A HN 0.172 nan 8.150 nan 0.000 0.445 265 L N -0.168 120.996 121.223 -0.099 0.000 2.046 265 L HA -0.094 4.242 4.340 -0.007 0.000 0.208 265 L C 2.696 179.536 176.870 -0.050 0.000 1.077 265 L CA 2.280 57.065 54.840 -0.091 0.000 0.747 265 L CB -0.613 41.392 42.059 -0.091 0.000 0.896 265 L HN 0.323 nan 8.230 nan 0.000 0.432 266 S N -0.994 114.685 115.700 -0.036 0.000 2.368 266 S HA -0.166 4.300 4.470 -0.007 0.000 0.225 266 S C 2.091 176.679 174.600 -0.019 0.000 1.030 266 S CA 1.050 59.238 58.200 -0.020 0.000 0.999 266 S CB -0.239 62.953 63.200 -0.012 0.000 0.844 266 S HN 0.370 nan 8.310 nan 0.000 0.459 267 R N 0.757 121.242 120.500 -0.025 0.000 2.081 267 R HA -0.032 4.304 4.340 -0.007 0.000 0.235 267 R C 2.525 178.812 176.300 -0.022 0.000 1.131 267 R CA 1.250 57.337 56.100 -0.021 0.000 0.960 267 R CB -0.425 29.861 30.300 -0.024 0.000 0.856 267 R HN 0.407 nan 8.270 nan 0.000 0.436 268 A N 0.903 123.701 122.820 -0.036 0.000 1.930 268 A HA -0.176 4.139 4.320 -0.007 0.000 0.217 268 A C 1.807 179.373 177.584 -0.030 0.000 1.175 268 A CA 1.341 53.354 52.037 -0.040 0.000 0.627 268 A CB -0.312 18.652 19.000 -0.061 0.000 0.815 268 A HN 0.344 nan 8.150 nan 0.000 0.443 269 E N -0.385 119.800 120.200 -0.024 0.000 2.204 269 E HA -0.144 4.202 4.350 -0.007 0.000 0.195 269 E C 1.630 178.230 176.600 0.001 0.000 0.990 269 E CA 0.735 57.126 56.400 -0.014 0.000 0.821 269 E CB -0.020 29.674 29.700 -0.011 0.000 0.750 269 E HN 0.477 nan 8.360 nan 0.000 0.477 270 E N 0.384 120.586 120.200 0.003 0.000 2.338 270 E HA -0.112 4.234 4.350 -0.007 0.000 0.197 270 E C 1.565 178.184 176.600 0.032 0.000 1.007 270 E CA 0.593 57.002 56.400 0.015 0.000 0.849 270 E CB 0.087 29.792 29.700 0.010 0.000 0.774 270 E HN 0.222 nan 8.360 nan 0.000 0.506 271 R N -0.320 120.199 120.500 0.030 0.000 2.254 271 R HA 0.066 4.402 4.340 -0.007 0.000 0.195 271 R C 0.266 176.633 176.300 0.111 0.000 0.957 271 R CA -0.314 55.823 56.100 0.063 0.000 1.024 271 R CB 0.209 30.532 30.300 0.039 0.000 0.952 271 R HN -0.034 nan 8.270 nan 0.000 0.484 272 L N 1.838 123.094 121.223 0.055 0.000 2.514 272 L HA -0.023 4.313 4.340 -0.007 0.000 0.280 272 L C -0.212 176.737 176.870 0.130 0.000 1.223 272 L CA 0.600 55.457 54.840 0.029 0.000 0.864 272 L CB -0.173 41.878 42.059 -0.013 0.000 1.118 272 L HN 0.094 nan 8.230 nan 0.000 0.494 273 Y N 1.072 121.410 120.300 0.063 0.000 2.571 273 Y HA 0.518 5.062 4.550 -0.010 0.000 0.341 273 Y C -0.474 175.472 175.900 0.075 0.000 1.076 273 Y CA -1.431 56.708 58.100 0.064 0.000 1.029 273 Y CB 0.996 39.497 38.460 0.069 0.000 1.308 273 Y HN 0.540 nan 8.280 nan 0.000 0.461 274 N N 1.779 120.584 118.700 0.176 0.000 2.520 274 N HA 0.430 5.165 4.740 -0.007 0.000 0.273 274 N C -0.589 175.004 175.510 0.138 0.000 1.155 274 N CA 0.398 53.496 53.050 0.080 0.000 0.967 274 N CB 1.735 40.269 38.487 0.078 0.000 1.092 274 N HN 0.865 nan 8.380 nan 0.000 0.457 275 T N 0.078 114.647 114.554 0.026 0.000 2.658 275 T HA 0.168 4.514 4.350 -0.007 0.000 0.305 275 T C -1.914 172.770 174.700 -0.026 0.000 1.551 275 T CA -0.633 61.496 62.100 0.048 0.000 0.985 275 T CB 1.371 70.287 68.868 0.079 0.000 1.731 275 T HN 0.402 nan 8.240 nan 0.000 0.486 276 E N 0.636 120.813 120.200 -0.038 0.000 2.222 276 E HA 0.640 4.986 4.350 -0.007 0.000 0.267 276 E C -1.061 175.443 176.600 -0.161 0.000 0.884 276 E CA -0.799 55.552 56.400 -0.082 0.000 0.764 276 E CB 2.117 31.802 29.700 -0.026 0.000 1.169 276 E HN 0.640 nan 8.360 nan 0.000 0.413 277 V N 0.103 119.907 119.914 -0.184 0.000 3.188 277 V HA 0.545 4.661 4.120 -0.007 0.000 0.305 277 V C -1.024 174.947 176.094 -0.205 0.000 1.232 277 V CA -1.055 61.113 62.300 -0.221 0.000 1.043 277 V CB 2.005 33.703 31.823 -0.210 0.000 1.068 277 V HN 0.601 nan 8.190 nan 0.000 0.439 278 E N 1.497 121.583 120.200 -0.190 0.000 2.081 278 E HA 0.586 4.932 4.350 -0.007 0.000 0.281 278 E C -1.061 175.427 176.600 -0.188 0.000 0.986 278 E CA -0.216 56.060 56.400 -0.208 0.000 0.796 278 E CB 1.058 30.673 29.700 -0.141 0.000 1.085 278 E HN 0.749 nan 8.360 nan 0.000 0.398 279 I N 4.847 125.267 120.570 -0.250 0.000 2.353 279 I HA 0.234 4.400 4.170 -0.007 0.000 0.293 279 I C -1.001 174.944 176.117 -0.286 0.000 0.992 279 I CA -0.514 60.706 61.300 -0.134 0.000 1.268 279 I CB 0.555 38.529 38.000 -0.043 0.000 1.387 279 I HN 0.550 nan 8.210 nan 0.000 0.478 280 Y N 7.667 127.972 120.300 0.009 0.000 2.575 280 Y HA 0.512 5.057 4.550 -0.007 0.000 0.326 280 Y C -0.668 175.211 175.900 -0.034 0.000 0.979 280 Y CA -0.757 57.343 58.100 -0.001 0.000 1.286 280 Y CB 1.137 39.598 38.460 0.001 0.000 1.093 280 Y HN 0.312 nan 8.280 nan 0.000 0.501 281 L N 6.647 127.855 121.223 -0.024 0.000 2.349 281 L HA 0.733 5.069 4.340 -0.007 0.000 0.278 281 L C -2.951 173.900 176.870 -0.032 0.000 0.996 281 L CA -2.609 52.191 54.840 -0.066 0.000 0.825 281 L CB 1.618 43.578 42.059 -0.165 0.000 1.243 281 L HN 0.161 nan 8.230 nan 0.000 0.412 282 P HA 0.180 nan 4.420 nan 0.000 0.271 282 P C -1.294 176.156 177.300 0.249 0.000 1.216 282 P CA -0.143 63.060 63.100 0.173 0.000 0.776 282 P CB 0.355 32.191 31.700 0.228 0.000 0.881 283 K N 2.934 123.414 120.400 0.133 0.000 2.154 283 K HA 0.651 4.966 4.320 -0.007 0.000 0.264 283 K C -0.112 176.628 176.600 0.233 0.000 1.008 283 K CA -0.183 56.152 56.287 0.080 0.000 0.937 283 K CB 0.289 32.784 32.500 -0.008 0.000 1.002 283 K HN 0.493 nan 8.250 nan 0.000 0.469 284 F N -1.944 118.006 119.950 0.001 0.000 2.725 284 F HA 0.428 4.949 4.527 -0.010 0.000 0.309 284 F C -1.940 173.847 175.800 -0.022 0.000 1.132 284 F CA -1.371 56.620 58.000 -0.015 0.000 0.957 284 F CB 1.327 40.315 39.000 -0.021 0.000 1.286 284 F HN 0.433 nan 8.300 nan 0.000 0.440 285 K N 3.079 123.578 120.400 0.164 0.000 2.541 285 K HA 0.800 5.116 4.320 -0.007 0.000 0.250 285 K C -1.875 174.896 176.600 0.285 0.000 0.950 285 K CA -0.671 55.698 56.287 0.137 0.000 0.805 285 K CB 2.639 35.261 32.500 0.203 0.000 1.166 285 K HN 0.799 nan 8.250 nan 0.000 0.430 286 I N 1.688 122.436 120.570 0.296 0.000 2.474 286 I HA 0.316 4.482 4.170 -0.007 0.000 0.294 286 I C -0.786 175.547 176.117 0.360 0.000 1.005 286 I CA -0.730 60.745 61.300 0.291 0.000 1.113 286 I CB 2.135 40.309 38.000 0.290 0.000 1.289 286 I HN 0.762 nan 8.210 nan 0.000 0.436 287 E N 4.222 124.565 120.200 0.238 0.000 2.218 287 E HA 0.523 4.869 4.350 -0.007 0.000 0.263 287 E C -1.543 175.110 176.600 0.088 0.000 0.879 287 E CA -0.425 56.074 56.400 0.165 0.000 0.762 287 E CB 1.729 31.382 29.700 -0.079 0.000 1.166 287 E HN 0.584 nan 8.360 nan 0.000 0.415 288 T N 2.708 117.318 114.554 0.094 0.000 2.886 288 T HA 0.395 4.741 4.350 -0.007 0.000 0.292 288 T C -0.785 173.948 174.700 0.055 0.000 1.012 288 T CA -0.736 61.403 62.100 0.064 0.000 0.982 288 T CB 1.774 70.687 68.868 0.074 0.000 1.018 288 T HN 0.292 nan 8.240 nan 0.000 0.451 289 T N 3.147 117.721 114.554 0.034 0.000 2.788 289 T HA 0.506 4.852 4.350 -0.007 0.000 0.296 289 T C -0.121 174.597 174.700 0.030 0.000 1.009 289 T CA -0.478 61.642 62.100 0.033 0.000 0.949 289 T CB 0.810 69.688 68.868 0.016 0.000 0.946 289 T HN 0.526 nan 8.240 nan 0.000 0.453 290 T N 2.800 117.380 114.554 0.043 0.000 2.794 290 T HA 0.257 4.602 4.350 -0.007 0.000 0.280 290 T C -0.156 174.561 174.700 0.028 0.000 0.987 290 T CA -0.706 61.415 62.100 0.035 0.000 0.993 290 T CB 1.221 70.121 68.868 0.053 0.000 0.939 290 T HN 0.477 nan 8.240 nan 0.000 0.449 291 D N 3.479 123.880 120.400 0.002 0.000 2.435 291 D HA 0.129 4.765 4.640 -0.007 0.000 0.230 291 D C 1.264 177.546 176.300 -0.029 0.000 1.215 291 D CA -0.339 53.648 54.000 -0.022 0.000 0.947 291 D CB 0.122 40.894 40.800 -0.047 0.000 1.048 291 D HN 0.451 nan 8.370 nan 0.000 0.512 292 L N 2.976 124.203 121.223 0.006 0.000 2.187 292 L HA -0.161 4.174 4.340 -0.007 0.000 0.213 292 L C 2.431 179.265 176.870 -0.059 0.000 1.100 292 L CA 0.902 55.767 54.840 0.040 0.000 0.765 292 L CB -0.285 41.849 42.059 0.125 0.000 0.904 292 L HN 0.372 nan 8.230 nan 0.000 0.437 293 K N 0.700 120.954 120.400 -0.244 0.000 2.057 293 K HA -0.238 4.077 4.320 -0.007 0.000 0.206 293 K C 2.072 178.400 176.600 -0.454 0.000 1.050 293 K CA 1.611 57.465 56.287 -0.721 0.000 0.935 293 K CB 0.013 32.083 32.500 -0.716 0.000 0.715 293 K HN 0.347 nan 8.250 nan 0.000 0.439 294 E N 0.306 120.368 120.200 -0.230 0.000 2.072 294 E HA -0.130 4.216 4.350 -0.007 0.000 0.190 294 E C 1.904 178.455 176.600 -0.081 0.000 0.982 294 E CA 1.102 57.419 56.400 -0.138 0.000 0.803 294 E CB 0.135 29.779 29.700 -0.094 0.000 0.755 294 E HN 0.157 nan 8.360 nan 0.000 0.453 295 V N 1.755 121.637 119.914 -0.053 0.000 2.270 295 V HA -0.262 3.854 4.120 -0.007 0.000 0.245 295 V C 2.603 178.701 176.094 0.007 0.000 1.043 295 V CA 1.557 63.846 62.300 -0.020 0.000 1.014 295 V CB -0.529 31.296 31.823 0.003 0.000 0.645 295 V HN 0.334 nan 8.190 nan 0.000 0.447 296 L N -0.073 121.187 121.223 0.062 0.000 2.083 296 L HA -0.161 4.174 4.340 -0.007 0.000 0.209 296 L C 2.600 179.564 176.870 0.157 0.000 1.083 296 L CA 1.575 56.511 54.840 0.160 0.000 0.752 296 L CB -0.671 41.596 42.059 0.347 0.000 0.899 296 L HN 0.315 nan 8.230 nan 0.000 0.433 297 S N -0.064 115.698 115.700 0.103 0.000 2.382 297 S HA -0.116 4.350 4.470 -0.007 0.000 0.228 297 S C 1.643 176.274 174.600 0.052 0.000 1.027 297 S CA 1.070 59.330 58.200 0.099 0.000 0.991 297 S CB -0.266 62.944 63.200 0.017 0.000 0.823 297 S HN 0.457 nan 8.310 nan 0.000 0.469 298 N N 0.841 119.550 118.700 0.016 0.000 2.512 298 N HA 0.143 4.879 4.740 -0.007 0.000 0.183 298 N C 0.825 176.333 175.510 -0.002 0.000 1.073 298 N CA 0.585 53.635 53.050 -0.000 0.000 0.911 298 N CB -0.138 38.337 38.487 -0.019 0.000 0.964 298 N HN 0.425 nan 8.380 nan 0.000 0.447 299 M N -0.250 119.353 119.600 0.005 0.000 2.549 299 M HA 0.115 4.591 4.480 -0.007 0.000 0.273 299 M C -0.225 176.092 176.300 0.028 0.000 1.213 299 M CA -0.022 55.268 55.300 -0.017 0.000 0.976 299 M CB -0.001 32.549 32.600 -0.084 0.000 1.457 299 M HN -0.058 nan 8.290 nan 0.000 0.485 300 N N 0.492 119.220 118.700 0.046 0.000 2.850 300 N HA -0.144 4.592 4.740 -0.007 0.000 0.249 300 N C -0.811 174.751 175.510 0.086 0.000 1.060 300 N CA 0.654 53.739 53.050 0.059 0.000 0.825 300 N CB -0.965 37.548 38.487 0.044 0.000 1.132 300 N HN 0.412 nan 8.380 nan 0.000 0.564 301 I N 0.759 121.406 120.570 0.129 0.000 2.377 301 I HA 0.140 4.306 4.170 -0.007 0.000 0.282 301 I C 1.040 177.295 176.117 0.231 0.000 1.091 301 I CA -0.396 60.997 61.300 0.154 0.000 1.207 301 I CB 0.722 38.839 38.000 0.195 0.000 1.429 301 I HN 0.093 nan 8.210 nan 0.000 0.491 302 K N 3.477 123.975 120.400 0.162 0.000 2.286 302 K HA 0.164 4.480 4.320 -0.007 0.000 0.203 302 K C 1.622 178.308 176.600 0.143 0.000 1.078 302 K CA 0.006 56.421 56.287 0.213 0.000 0.957 302 K CB 0.223 32.799 32.500 0.127 0.000 1.018 302 K HN 0.203 nan 8.250 nan 0.000 0.484 303 K N 1.556 121.986 120.400 0.049 0.000 2.107 303 K HA -0.168 4.148 4.320 -0.007 0.000 0.211 303 K C 2.061 178.632 176.600 -0.047 0.000 1.049 303 K CA 1.346 57.635 56.287 0.004 0.000 0.927 303 K CB -0.323 32.173 32.500 -0.006 0.000 0.714 303 K HN -0.011 nan 8.250 nan 0.000 0.452 304 L N 0.011 121.134 121.223 -0.167 0.000 2.263 304 L HA -0.162 4.174 4.340 -0.007 0.000 0.216 304 L C 1.045 177.668 176.870 -0.412 0.000 1.111 304 L CA 1.683 56.302 54.840 -0.367 0.000 0.773 304 L CB -0.093 41.591 42.059 -0.625 0.000 0.906 304 L HN 0.106 nan 8.230 nan 0.000 0.439 305 F N -1.906 118.100 119.950 0.094 0.000 2.661 305 F HA 0.285 4.807 4.527 -0.008 0.000 0.306 305 F C 0.701 176.557 175.800 0.094 0.000 1.094 305 F CA -0.445 57.644 58.000 0.147 0.000 1.254 305 F CB -0.377 38.681 39.000 0.096 0.000 1.040 305 F HN -0.226 nan 8.300 nan 0.000 0.562 306 T N 4.115 118.727 114.554 0.097 0.000 2.758 306 T HA 0.271 4.616 4.350 -0.007 0.000 0.285 306 T C -2.568 171.929 174.700 -0.339 0.000 0.981 306 T CA -1.708 60.326 62.100 -0.109 0.000 0.965 306 T CB 1.328 70.167 68.868 -0.049 0.000 0.927 306 T HN -0.222 nan 8.240 nan 0.000 0.448 307 P HA 0.139 nan 4.420 nan 0.000 0.264 307 P C 0.955 178.080 177.300 -0.292 0.000 1.193 307 P CA 0.545 63.143 63.100 -0.837 0.000 0.763 307 P CB 0.324 31.504 31.700 -0.867 0.000 0.810 308 G N 2.566 111.284 108.800 -0.138 0.000 2.153 308 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.252 308 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.252 308 G C 0.620 175.487 174.900 -0.055 0.000 0.994 308 G CA 0.290 45.349 45.100 -0.068 0.000 0.698 308 G HN 0.810 nan 8.290 nan 0.000 0.521 309 A N -1.775 121.012 122.820 -0.055 0.000 2.295 309 A HA 0.806 5.122 4.320 -0.007 0.000 0.193 309 A C 2.171 179.743 177.584 -0.020 0.000 1.512 309 A CA 1.664 53.680 52.037 -0.035 0.000 1.103 309 A CB -0.542 18.433 19.000 -0.040 0.000 1.331 309 A HN 1.637 nan 8.150 nan 0.000 0.501 310 A N 0.359 123.174 122.820 -0.008 0.000 1.877 310 A HA 0.047 4.362 4.320 -0.007 0.000 0.216 310 A C 1.329 178.899 177.584 -0.022 0.000 1.186 310 A CA 1.255 53.285 52.037 -0.012 0.000 0.620 310 A CB -0.365 18.654 19.000 0.032 0.000 0.822 310 A HN 0.461 nan 8.150 nan 0.000 0.443 311 R N -1.797 118.694 120.500 -0.016 0.000 3.336 311 R HA -0.158 4.178 4.340 -0.007 0.000 0.260 311 R C -0.702 175.561 176.300 -0.062 0.000 1.032 311 R CA 0.727 56.807 56.100 -0.032 0.000 0.693 311 R CB -2.523 27.761 30.300 -0.027 0.000 1.134 311 R HN 0.560 nan 8.270 nan 0.000 0.433 312 L N 0.875 122.052 121.223 -0.076 0.000 2.821 312 L HA 0.062 4.398 4.340 -0.007 0.000 0.239 312 L C 1.557 178.327 176.870 -0.166 0.000 1.391 312 L CA 0.138 54.895 54.840 -0.139 0.000 1.231 312 L CB -0.069 41.902 42.059 -0.147 0.000 1.598 312 L HN 0.190 nan 8.230 nan 0.000 0.428 313 E N 0.098 120.218 120.200 -0.133 0.000 2.463 313 E HA -0.147 4.199 4.350 -0.007 0.000 0.201 313 E C 1.036 177.541 176.600 -0.159 0.000 1.045 313 E CA 0.467 56.794 56.400 -0.121 0.000 0.872 313 E CB 0.157 29.805 29.700 -0.086 0.000 0.797 313 E HN 0.536 nan 8.360 nan 0.000 0.538 314 N N -0.317 118.234 118.700 -0.249 0.000 2.220 314 N HA 0.070 4.806 4.740 -0.007 0.000 0.195 314 N C 1.280 176.488 175.510 -0.504 0.000 1.123 314 N CA 0.078 52.948 53.050 -0.300 0.000 0.874 314 N CB 0.452 38.773 38.487 -0.278 0.000 0.995 314 N HN 0.174 nan 8.380 nan 0.000 0.498 315 L N 0.094 120.987 121.223 -0.550 0.000 2.131 315 L HA 0.176 4.512 4.340 -0.007 0.000 0.206 315 L C 0.192 176.933 176.870 -0.215 0.000 1.087 315 L CA 0.764 55.270 54.840 -0.556 0.000 0.767 315 L CB 0.224 42.027 42.059 -0.428 0.000 0.917 315 L HN -0.007 nan 8.230 nan 0.000 0.441 316 L N -0.639 120.493 121.223 -0.152 0.000 2.334 316 L HA 0.220 4.555 4.340 -0.007 0.000 0.275 316 L C 1.060 177.897 176.870 -0.056 0.000 1.036 316 L CA -0.625 54.170 54.840 -0.076 0.000 0.807 316 L CB 1.349 43.373 42.059 -0.058 0.000 1.231 316 L HN -0.116 nan 8.230 nan 0.000 0.438 317 K N 0.918 121.300 120.400 -0.029 0.000 2.147 317 K HA -0.113 4.202 4.320 -0.007 0.000 0.205 317 K C 1.638 178.226 176.600 -0.021 0.000 1.049 317 K CA 1.865 58.141 56.287 -0.018 0.000 0.936 317 K CB -0.033 32.463 32.500 -0.007 0.000 0.722 317 K HN 0.860 nan 8.250 nan 0.000 0.446 318 T N -2.126 112.415 114.554 -0.022 0.000 3.107 318 T HA 0.137 4.483 4.350 -0.007 0.000 0.249 318 T C 0.334 175.019 174.700 -0.025 0.000 1.096 318 T CA -0.115 61.974 62.100 -0.019 0.000 1.012 318 T CB -0.071 68.789 68.868 -0.013 0.000 0.977 318 T HN 0.175 nan 8.240 nan 0.000 0.527 319 K N 0.918 121.295 120.400 -0.038 0.000 3.020 319 K HA -0.181 4.135 4.320 -0.007 0.000 0.266 319 K C 0.043 176.621 176.600 -0.037 0.000 1.067 319 K CA 0.608 56.867 56.287 -0.048 0.000 0.780 319 K CB -1.545 30.928 32.500 -0.044 0.000 1.220 319 K HN 0.668 nan 8.250 nan 0.000 0.483 320 E N 1.238 121.421 120.200 -0.028 0.000 2.415 320 E HA 0.030 4.376 4.350 -0.007 0.000 0.262 320 E C 0.340 176.934 176.600 -0.011 0.000 1.038 320 E CA 0.245 56.636 56.400 -0.014 0.000 0.921 320 E CB 0.617 30.312 29.700 -0.007 0.000 0.950 320 E HN 0.289 nan 8.360 nan 0.000 0.438 321 S N 3.282 118.985 115.700 0.006 0.000 2.549 321 S HA 0.286 4.751 4.470 -0.007 0.000 0.283 321 S C -0.576 174.055 174.600 0.053 0.000 1.320 321 S CA -0.544 57.671 58.200 0.025 0.000 1.058 321 S CB 0.447 63.668 63.200 0.035 0.000 0.882 321 S HN 0.386 nan 8.310 nan 0.000 0.498 322 L N 3.743 125.006 121.223 0.067 0.000 2.556 322 L HA 0.712 5.048 4.340 -0.007 0.000 0.257 322 L C -1.572 175.374 176.870 0.127 0.000 0.955 322 L CA -0.644 54.236 54.840 0.067 0.000 0.850 322 L CB 1.828 43.871 42.059 -0.027 0.000 1.398 322 L HN 0.909 nan 8.230 nan 0.000 0.412 323 Y N 1.555 121.835 120.300 -0.033 0.000 2.677 323 Y HA 0.848 5.393 4.550 -0.007 0.000 0.334 323 Y C -1.403 174.488 175.900 -0.015 0.000 1.154 323 Y CA -1.586 56.491 58.100 -0.039 0.000 1.070 323 Y CB 0.993 39.444 38.460 -0.015 0.000 1.294 323 Y HN 0.230 nan 8.280 nan 0.000 0.475 324 V N 2.620 122.542 119.914 0.014 0.000 2.406 324 V HA 0.138 4.254 4.120 -0.007 0.000 0.272 324 V C 0.083 176.266 176.094 0.148 0.000 1.043 324 V CA -0.224 62.085 62.300 0.016 0.000 0.915 324 V CB 1.072 32.947 31.823 0.086 0.000 0.988 324 V HN 0.953 nan 8.190 nan 0.000 0.466 325 D N 3.237 123.583 120.400 -0.090 0.000 2.137 325 D HA 0.154 4.789 4.640 -0.007 0.000 0.202 325 D C 0.632 176.950 176.300 0.029 0.000 0.970 325 D CA 1.357 55.328 54.000 -0.048 0.000 0.837 325 D CB 0.733 41.394 40.800 -0.231 0.000 0.981 325 D HN 0.663 nan 8.370 nan 0.000 0.475 326 A N -0.194 122.638 122.820 0.019 0.000 2.549 326 A HA 0.676 4.992 4.320 -0.007 0.000 0.297 326 A C -1.564 176.069 177.584 0.082 0.000 1.061 326 A CA -0.378 51.666 52.037 0.011 0.000 0.690 326 A CB 2.144 21.122 19.000 -0.037 0.000 1.287 326 A HN 0.056 nan 8.150 nan 0.000 0.402 327 A N 1.854 124.715 122.820 0.068 0.000 2.353 327 A HA 0.752 5.068 4.320 -0.007 0.000 0.299 327 A C -0.989 176.642 177.584 0.078 0.000 1.089 327 A CA -0.232 51.882 52.037 0.128 0.000 0.736 327 A CB 0.464 19.606 19.000 0.236 0.000 1.195 327 A HN 0.781 nan 8.150 nan 0.000 0.447 328 I N 1.737 122.366 120.570 0.099 0.000 2.498 328 I HA 0.415 4.581 4.170 -0.007 0.000 0.290 328 I C -0.246 175.940 176.117 0.116 0.000 1.032 328 I CA -0.451 60.902 61.300 0.087 0.000 1.073 328 I CB 2.239 40.282 38.000 0.073 0.000 1.251 328 I HN 0.808 nan 8.210 nan 0.000 0.426 329 Q N 6.429 126.293 119.800 0.106 0.000 2.333 329 Q HA 0.481 4.816 4.340 -0.007 0.000 0.267 329 Q C -1.262 174.801 176.000 0.105 0.000 1.012 329 Q CA -0.862 55.015 55.803 0.123 0.000 0.824 329 Q CB 2.266 31.084 28.738 0.133 0.000 1.290 329 Q HN 0.569 nan 8.270 nan 0.000 0.449 330 K N 2.363 122.830 120.400 0.112 0.000 2.413 330 K HA 0.729 5.044 4.320 -0.007 0.000 0.257 330 K C -1.904 174.767 176.600 0.119 0.000 0.946 330 K CA -0.417 55.928 56.287 0.097 0.000 0.823 330 K CB 1.774 34.323 32.500 0.082 0.000 1.109 330 K HN 0.615 nan 8.250 nan 0.000 0.427 331 A N 4.051 126.944 122.820 0.121 0.000 2.343 331 A HA 0.692 5.008 4.320 -0.007 0.000 0.316 331 A C -1.868 175.843 177.584 0.212 0.000 1.104 331 A CA -0.609 51.506 52.037 0.130 0.000 0.768 331 A CB 0.697 19.743 19.000 0.076 0.000 1.213 331 A HN 0.629 nan 8.150 nan 0.000 0.456 332 F N 3.092 123.054 119.950 0.022 0.000 2.499 332 F HA 0.724 5.249 4.527 -0.005 0.000 0.333 332 F C -1.507 174.259 175.800 -0.056 0.000 1.138 332 F CA -1.771 56.257 58.000 0.047 0.000 0.945 332 F CB 1.260 40.357 39.000 0.161 0.000 1.181 332 F HN 0.367 nan 8.300 nan 0.000 0.435 333 I N 4.528 124.981 120.570 -0.195 0.000 2.433 333 I HA 0.376 4.542 4.170 -0.007 0.000 0.292 333 I C -0.862 174.951 176.117 -0.507 0.000 1.001 333 I CA -0.367 60.689 61.300 -0.408 0.000 1.119 333 I CB 1.974 39.814 38.000 -0.267 0.000 1.289 333 I HN 0.594 nan 8.210 nan 0.000 0.438 334 E N 4.914 124.776 120.200 -0.564 0.000 2.218 334 E HA 0.681 5.027 4.350 -0.007 0.000 0.263 334 E C -1.771 174.569 176.600 -0.432 0.000 0.879 334 E CA -0.495 55.598 56.400 -0.511 0.000 0.762 334 E CB 1.599 30.968 29.700 -0.553 0.000 1.166 334 E HN 0.329 nan 8.360 nan 0.000 0.415 335 V N 5.808 125.422 119.914 -0.501 0.000 2.443 335 V HA 0.451 4.567 4.120 -0.007 0.000 0.293 335 V C -0.421 175.517 176.094 -0.260 0.000 1.021 335 V CA -0.684 61.347 62.300 -0.450 0.000 0.848 335 V CB 1.110 32.393 31.823 -0.901 0.000 0.998 335 V HN 0.807 nan 8.190 nan 0.000 0.424 336 N N 3.223 121.878 118.700 -0.074 0.000 3.550 336 N HA 0.345 5.081 4.740 -0.007 0.000 0.345 336 N C 0.469 176.107 175.510 0.214 0.000 1.647 336 N CA -0.736 52.322 53.050 0.012 0.000 0.737 336 N CB 0.922 39.390 38.487 -0.030 0.000 2.178 336 N HN 0.189 nan 8.380 nan 0.000 0.638 337 E N -0.054 120.244 120.200 0.164 0.000 2.208 337 E HA 0.041 4.386 4.350 -0.007 0.000 0.193 337 E C -0.451 176.391 176.600 0.403 0.000 0.988 337 E CA 0.450 57.030 56.400 0.300 0.000 0.828 337 E CB -0.175 29.634 29.700 0.182 0.000 0.763 337 E HN 0.551 nan 8.360 nan 0.000 0.478 338 E N 0.302 120.638 120.200 0.227 0.000 2.975 338 E HA 0.094 4.440 4.350 -0.007 0.000 0.269 338 E C 0.125 176.884 176.600 0.265 0.000 0.905 338 E CA 0.707 57.201 56.400 0.156 0.000 0.967 338 E CB 0.228 29.938 29.700 0.017 0.000 0.925 338 E HN 0.262 nan 8.360 nan 0.000 0.507 339 G N 1.009 109.935 108.800 0.210 0.000 2.495 339 G HA2 0.528 4.483 3.960 -0.007 0.000 0.294 339 G HA3 0.528 4.483 3.960 -0.007 0.000 0.294 339 G C -1.412 173.569 174.900 0.135 0.000 1.397 339 G CA -0.293 44.951 45.100 0.240 0.000 0.790 339 G HN 0.640 nan 8.290 nan 0.000 0.486 340 A N -0.097 122.796 122.820 0.121 0.000 2.272 340 A HA 0.703 5.019 4.320 -0.007 0.000 0.275 340 A C 0.694 178.309 177.584 0.052 0.000 1.096 340 A CA 0.656 52.736 52.037 0.072 0.000 0.822 340 A CB -0.212 18.828 19.000 0.065 0.000 1.088 340 A HN 2.013 nan 8.150 nan 0.000 0.495 341 E N -1.102 119.119 120.200 0.034 0.000 2.966 341 E HA -0.111 4.234 4.350 -0.007 0.000 0.153 341 E C 0.203 176.812 176.600 0.016 0.000 1.949 341 E CA 0.084 56.496 56.400 0.020 0.000 0.672 341 E CB -2.269 27.437 29.700 0.010 0.000 1.072 341 E HN 1.699 nan 8.360 nan 0.000 0.344 342 A N 2.913 125.745 122.820 0.021 0.000 2.567 342 A HA 0.316 4.632 4.320 -0.007 0.000 0.236 342 A C 1.731 179.322 177.584 0.012 0.000 1.088 342 A CA 0.860 52.909 52.037 0.021 0.000 0.776 342 A CB 0.150 19.162 19.000 0.021 0.000 1.033 342 A HN 1.254 nan 8.150 nan 0.000 0.513 343 A N 1.221 124.049 122.820 0.012 0.000 1.841 343 A HA 0.209 4.525 4.320 -0.007 0.000 0.216 343 A C 1.922 179.512 177.584 0.011 0.000 1.199 343 A CA 1.933 53.974 52.037 0.006 0.000 0.621 343 A CB -1.279 17.726 19.000 0.009 0.000 0.835 343 A HN 2.177 nan 8.150 nan 0.000 0.445 344 A N -0.260 122.570 122.820 0.016 0.000 3.029 344 A HA 0.480 4.796 4.320 -0.007 0.000 0.256 344 A C 1.411 179.007 177.584 0.020 0.000 1.913 344 A CA 0.909 52.959 52.037 0.021 0.000 1.493 344 A CB -1.248 17.765 19.000 0.021 0.000 0.918 344 A HN 0.927 nan 8.150 nan 0.000 0.616 345 A N 1.256 124.086 122.820 0.017 0.000 1.858 345 A HA 0.029 4.345 4.320 -0.007 0.000 0.215 345 A C 0.976 178.572 177.584 0.020 0.000 1.320 345 A CA 0.862 52.908 52.037 0.015 0.000 0.601 345 A CB -0.220 18.785 19.000 0.009 0.000 0.976 345 A HN 0.658 nan 8.150 nan 0.000 0.470 346 N N 0.176 118.887 118.700 0.019 0.000 2.546 346 N HA 0.513 5.248 4.740 -0.007 0.000 0.238 346 N C -0.847 174.692 175.510 0.049 0.000 0.984 346 N CA -0.330 52.735 53.050 0.025 0.000 0.935 346 N CB 1.164 39.655 38.487 0.006 0.000 1.122 346 N HN 0.561 nan 8.380 nan 0.000 0.510 347 A N 2.455 125.319 122.820 0.073 0.000 2.450 347 A HA 0.239 4.554 4.320 -0.007 0.000 0.255 347 A C 0.518 178.242 177.584 0.233 0.000 1.096 347 A CA 0.235 52.344 52.037 0.120 0.000 0.778 347 A CB -0.229 18.832 19.000 0.103 0.000 1.031 347 A HN 0.850 nan 8.150 nan 0.000 0.494 348 F N 1.193 121.154 119.950 0.017 0.000 2.411 348 F HA -0.181 4.342 4.527 -0.007 0.000 0.393 348 F C 0.585 176.399 175.800 0.025 0.000 0.576 348 F CA 1.092 59.107 58.000 0.024 0.000 1.609 348 F CB -1.736 37.278 39.000 0.022 0.000 2.186 348 F HN 0.798 nan 8.300 nan 0.000 0.274 349 K N 2.696 123.103 120.400 0.012 0.000 2.355 349 K HA -0.171 4.145 4.320 -0.007 0.000 0.238 349 K C 0.469 176.932 176.600 -0.229 0.000 1.303 349 K CA 0.911 57.117 56.287 -0.134 0.000 1.264 349 K CB -0.993 31.484 32.500 -0.038 0.000 0.752 349 K HN 0.568 nan 8.250 nan 0.000 0.542 350 I N 5.091 125.311 120.570 -0.584 0.000 2.406 350 I HA 0.007 4.173 4.170 -0.007 0.000 0.293 350 I C -0.070 175.915 176.117 -0.220 0.000 1.101 350 I CA 0.251 61.223 61.300 -0.546 0.000 1.334 350 I CB 0.223 37.673 38.000 -0.918 0.000 1.421 350 I HN 0.639 nan 8.210 nan 0.000 0.513 351 T N 1.530 116.035 114.554 -0.083 0.000 2.778 351 T HA 0.311 4.657 4.350 -0.007 0.000 0.293 351 T C 0.141 174.840 174.700 -0.001 0.000 1.144 351 T CA -0.561 61.507 62.100 -0.053 0.000 1.010 351 T CB 1.123 69.958 68.868 -0.054 0.000 1.325 351 T HN 0.538 nan 8.240 nan 0.000 0.515 352 T N -0.137 114.403 114.554 -0.022 0.000 2.898 352 T HA -0.070 4.276 4.350 -0.007 0.000 0.331 352 T C 0.163 174.903 174.700 0.068 0.000 1.085 352 T CA 0.236 62.334 62.100 -0.004 0.000 1.129 352 T CB -0.354 68.492 68.868 -0.037 0.000 1.054 352 T HN 0.526 nan 8.240 nan 0.000 0.540 353 Y N 2.649 122.865 120.300 -0.140 0.000 2.502 353 Y HA 0.257 4.802 4.550 -0.008 0.000 0.295 353 Y C 1.627 177.263 175.900 -0.439 0.000 1.193 353 Y CA -0.428 57.544 58.100 -0.214 0.000 1.295 353 Y CB -0.532 37.839 38.460 -0.149 0.000 1.059 353 Y HN 0.517 nan 8.280 nan 0.000 0.514 354 S N -0.682 114.866 115.700 -0.254 0.000 2.738 354 S HA 0.537 5.002 4.470 -0.007 0.000 0.284 354 S C -1.150 173.168 174.600 -0.470 0.000 1.146 354 S CA -0.306 57.687 58.200 -0.346 0.000 0.997 354 S CB 0.916 64.056 63.200 -0.099 0.000 1.081 354 S HN -0.035 nan 8.310 nan 0.000 0.553 355 F N 0.972 120.992 119.950 0.118 0.000 2.612 355 F HA 0.312 4.834 4.527 -0.008 0.000 0.332 355 F C 0.353 176.289 175.800 0.226 0.000 1.167 355 F CA -1.052 57.052 58.000 0.173 0.000 0.970 355 F CB 0.476 39.536 39.000 0.100 0.000 1.234 355 F HN 0.631 nan 8.300 nan 0.000 0.453 356 H N -0.057 119.144 119.070 0.219 0.000 2.629 356 H HA 0.409 4.960 4.556 -0.009 0.000 0.357 356 H C -0.635 174.810 175.328 0.195 0.000 1.121 356 H CA -0.915 55.232 56.048 0.166 0.000 1.406 356 H CB 1.013 30.835 29.762 0.100 0.000 1.456 356 H HN 0.505 nan 8.280 nan 0.000 0.579 357 F N 3.219 123.189 119.950 0.033 0.000 2.467 357 F HA 0.286 4.809 4.527 -0.007 0.000 0.362 357 F C -0.932 174.772 175.800 -0.161 0.000 1.090 357 F CA -0.635 57.321 58.000 -0.072 0.000 1.202 357 F CB 0.538 39.525 39.000 -0.021 0.000 1.113 357 F HN 0.390 nan 8.300 nan 0.000 0.541 358 V N 8.444 127.785 119.914 -0.955 0.000 2.326 358 V HA 0.320 4.435 4.120 -0.007 0.000 0.281 358 V C -2.036 173.426 176.094 -1.054 0.000 1.015 358 V CA -1.760 60.047 62.300 -0.821 0.000 0.823 358 V CB 0.770 32.246 31.823 -0.579 0.000 1.009 358 V HN 0.659 nan 8.190 nan 0.000 0.436 359 P HA 0.240 nan 4.420 nan 0.000 0.270 359 P C -0.600 176.524 177.300 -0.293 0.000 1.223 359 P CA -0.313 62.424 63.100 -0.605 0.000 0.785 359 P CB 0.838 32.361 31.700 -0.295 0.000 0.923 360 K N 0.822 121.157 120.400 -0.108 0.000 2.263 360 K HA 0.420 4.736 4.320 -0.007 0.000 0.272 360 K C -0.950 175.699 176.600 0.082 0.000 1.033 360 K CA -0.676 55.652 56.287 0.068 0.000 0.884 360 K CB 1.010 33.557 32.500 0.079 0.000 1.107 360 K HN 0.139 nan 8.250 nan 0.000 0.460 361 V N 4.069 124.074 119.914 0.152 0.000 2.313 361 V HA 0.163 4.279 4.120 -0.007 0.000 0.278 361 V C -0.453 175.780 176.094 0.231 0.000 1.017 361 V CA -0.715 61.669 62.300 0.139 0.000 0.823 361 V CB 1.107 32.993 31.823 0.105 0.000 1.010 361 V HN 0.722 nan 8.190 nan 0.000 0.443 362 E N 5.296 125.570 120.200 0.122 0.000 2.073 362 E HA 0.384 4.729 4.350 -0.007 0.000 0.269 362 E C -0.578 176.048 176.600 0.043 0.000 0.917 362 E CA -0.623 55.827 56.400 0.084 0.000 0.757 362 E CB 1.479 31.114 29.700 -0.108 0.000 1.111 362 E HN 0.459 nan 8.360 nan 0.000 0.410 363 I N 4.320 124.914 120.570 0.040 0.000 2.213 363 I HA 0.003 4.169 4.170 -0.007 0.000 0.295 363 I C 0.422 176.547 176.117 0.014 0.000 1.172 363 I CA -0.029 61.237 61.300 -0.057 0.000 1.443 363 I CB -1.316 36.528 38.000 -0.260 0.000 1.491 363 I HN 0.421 nan 8.210 nan 0.000 0.652 364 N N 4.361 123.006 118.700 -0.092 0.000 2.338 364 N HA 0.116 4.851 4.740 -0.007 0.000 0.251 364 N C -0.275 174.710 175.510 -0.874 0.000 1.199 364 N CA -0.446 52.382 53.050 -0.370 0.000 0.879 364 N CB 0.565 38.946 38.487 -0.177 0.000 1.159 364 N HN 0.459 nan 8.380 nan 0.000 0.514 365 K N -0.963 119.051 120.400 -0.643 0.000 2.512 365 K HA 0.519 4.835 4.320 -0.007 0.000 0.263 365 K C -3.275 173.361 176.600 0.058 0.000 0.966 365 K CA -2.194 53.837 56.287 -0.426 0.000 0.851 365 K CB 1.130 33.579 32.500 -0.085 0.000 1.395 365 K HN -0.267 nan 8.250 nan 0.000 0.440 366 P HA -0.114 nan 4.420 nan 0.000 0.257 366 P C -1.197 176.287 177.300 0.307 0.000 1.162 366 P CA 0.588 63.858 63.100 0.283 0.000 0.762 366 P CB -0.148 31.656 31.700 0.174 0.000 0.753 367 F N 2.487 122.579 119.950 0.237 0.000 2.620 367 F HA 0.739 5.261 4.527 -0.008 0.000 0.320 367 F C -1.009 174.969 175.800 0.298 0.000 1.069 367 F CA -1.920 56.222 58.000 0.236 0.000 0.953 367 F CB 0.970 40.100 39.000 0.218 0.000 1.322 367 F HN 0.118 nan 8.300 nan 0.000 0.479 368 F N 3.298 123.449 119.950 0.334 0.000 2.425 368 F HA 0.773 5.291 4.527 -0.014 0.000 0.331 368 F C -1.317 174.705 175.800 0.371 0.000 1.085 368 F CA -1.571 56.540 58.000 0.186 0.000 1.028 368 F CB 1.259 40.303 39.000 0.074 0.000 1.177 368 F HN 0.556 nan 8.300 nan 0.000 0.487 369 F N 2.127 121.651 119.950 -0.711 0.000 2.643 369 F HA 0.798 5.318 4.527 -0.012 0.000 0.314 369 F C -1.068 174.263 175.800 -0.782 0.000 1.096 369 F CA -1.147 56.621 58.000 -0.387 0.000 0.953 369 F CB 1.492 40.576 39.000 0.140 0.000 1.345 369 F HN 0.532 nan 8.300 nan 0.000 0.468 370 S N 1.807 117.402 115.700 -0.175 0.000 2.548 370 S HA 0.587 5.053 4.470 -0.007 0.000 0.278 370 S C -2.239 172.179 174.600 -0.303 0.000 1.150 370 S CA -0.578 57.437 58.200 -0.308 0.000 0.907 370 S CB 1.414 64.490 63.200 -0.207 0.000 1.108 370 S HN 0.996 nan 8.310 nan 0.000 0.459 371 L N 3.713 124.486 121.223 -0.750 0.000 2.276 371 L HA 0.728 5.063 4.340 -0.007 0.000 0.286 371 L C -0.548 176.078 176.870 -0.408 0.000 1.061 371 L CA -0.001 54.403 54.840 -0.727 0.000 0.807 371 L CB 0.868 42.053 42.059 -1.457 0.000 1.177 371 L HN 0.633 nan 8.230 nan 0.000 0.429 372 K N 4.083 124.375 120.400 -0.180 0.000 2.307 372 K HA 0.415 4.731 4.320 -0.007 0.000 0.263 372 K C -1.834 174.761 176.600 -0.008 0.000 0.973 372 K CA -0.299 55.932 56.287 -0.093 0.000 0.846 372 K CB 0.947 33.420 32.500 -0.045 0.000 1.100 372 K HN 0.499 nan 8.250 nan 0.000 0.438 373 Y N 3.602 123.802 120.300 -0.167 0.000 2.406 373 Y HA 0.256 4.815 4.550 0.015 0.000 0.340 373 Y C -0.016 175.816 175.900 -0.114 0.000 0.975 373 Y CA -0.885 57.140 58.100 -0.126 0.000 1.056 373 Y CB 1.355 39.720 38.460 -0.158 0.000 1.210 373 Y HN 0.840 nan 8.280 nan 0.000 0.448 374 N N 4.151 122.443 118.700 -0.679 0.000 2.716 374 N HA -0.299 4.436 4.740 -0.007 0.000 0.250 374 N C -0.026 175.379 175.510 -0.174 0.000 1.033 374 N CA 1.739 54.526 53.050 -0.439 0.000 0.727 374 N CB -0.648 37.593 38.487 -0.409 0.000 0.950 374 N HN 0.939 nan 8.380 nan 0.000 0.541 375 R N -3.378 117.042 120.500 -0.134 0.000 3.989 375 R HA -0.225 4.110 4.340 -0.007 0.000 0.377 375 R C -0.877 175.397 176.300 -0.043 0.000 1.158 375 R CA 1.255 57.315 56.100 -0.067 0.000 1.035 375 R CB -1.690 28.581 30.300 -0.048 0.000 1.557 375 R HN 0.481 nan 8.270 nan 0.000 0.551 376 N N 0.221 118.882 118.700 -0.065 0.000 2.321 376 N HA 0.217 4.952 4.740 -0.007 0.000 0.299 376 N C -0.807 174.617 175.510 -0.144 0.000 1.048 376 N CA -0.472 52.534 53.050 -0.073 0.000 0.836 376 N CB 1.961 40.384 38.487 -0.107 0.000 1.269 376 N HN -0.030 nan 8.380 nan 0.000 0.486 377 S N 2.852 118.499 115.700 -0.088 0.000 2.414 377 S HA 0.117 4.583 4.470 -0.007 0.000 0.290 377 S C 1.827 176.326 174.600 -0.168 0.000 1.160 377 S CA -0.470 57.658 58.200 -0.121 0.000 1.069 377 S CB 0.436 63.616 63.200 -0.033 0.000 1.012 377 S HN 0.411 nan 8.310 nan 0.000 0.510 378 M N 2.279 121.701 119.600 -0.296 0.000 2.175 378 M HA 0.110 4.585 4.480 -0.007 0.000 0.264 378 M C 0.291 176.646 176.300 0.091 0.000 1.063 378 M CA 1.329 56.494 55.300 -0.225 0.000 1.119 378 M CB -1.000 31.454 32.600 -0.243 0.000 1.377 378 M HN 0.775 nan 8.290 nan 0.000 0.415 379 F N -2.588 117.345 119.950 -0.029 0.000 2.741 379 F HA 0.597 5.126 4.527 0.004 0.000 0.311 379 F C -0.811 174.968 175.800 -0.034 0.000 1.149 379 F CA -1.810 56.203 58.000 0.021 0.000 0.930 379 F CB 0.641 39.658 39.000 0.028 0.000 1.312 379 F HN -0.056 nan 8.300 nan 0.000 0.450 380 S N 0.150 115.999 115.700 0.247 0.000 2.638 380 S HA 1.041 5.506 4.470 -0.007 0.000 0.274 380 S C -0.755 173.706 174.600 -0.231 0.000 1.157 380 S CA -0.304 57.809 58.200 -0.144 0.000 0.826 380 S CB 1.527 64.659 63.200 -0.113 0.000 1.139 380 S HN 2.355 nan 8.310 nan 0.000 0.474 381 G N -0.605 107.674 108.800 -0.868 0.000 2.340 381 G HA2 0.590 4.545 3.960 -0.007 0.000 0.299 381 G HA3 0.590 4.545 3.960 -0.007 0.000 0.299 381 G C -1.343 173.104 174.900 -0.755 0.000 1.291 381 G CA 0.008 44.730 45.100 -0.628 0.000 0.841 381 G HN 1.976 nan 8.290 nan 0.000 0.500 382 V N -3.327 116.450 119.914 -0.229 0.000 2.876 382 V HA 0.802 4.918 4.120 -0.007 0.000 0.312 382 V C -0.500 175.578 176.094 -0.027 0.000 1.085 382 V CA -1.039 61.226 62.300 -0.059 0.000 0.945 382 V CB 1.213 33.078 31.823 0.071 0.000 1.017 382 V HN 1.527 nan 8.190 nan 0.000 0.428 383 C N 4.926 124.053 119.300 -0.288 0.000 2.316 383 C HA 0.744 5.200 4.460 -0.007 0.000 0.324 383 C C 1.168 175.932 174.990 -0.377 0.000 1.226 383 C CA 0.417 59.139 59.018 -0.492 0.000 1.450 383 C CB 0.297 27.310 27.740 -1.211 0.000 2.123 383 C HN 1.366 nan 8.230 nan 0.000 0.454 384 V N 2.551 122.374 119.914 -0.152 0.000 3.661 384 V HA 0.402 4.518 4.120 -0.007 0.000 0.271 384 V C 0.397 176.504 176.094 0.021 0.000 1.315 384 V CA 0.811 63.118 62.300 0.013 0.000 1.072 384 V CB -0.229 31.614 31.823 0.034 0.000 0.830 384 V HN 0.814 nan 8.190 nan 0.000 0.443 385 Q N 1.443 121.158 119.800 -0.143 0.000 2.878 385 Q HA 0.428 4.764 4.340 -0.007 0.000 0.232 385 Q C -2.784 173.050 176.000 -0.277 0.000 0.893 385 Q CA -1.170 54.516 55.803 -0.195 0.000 0.742 385 Q CB 2.631 31.326 28.738 -0.071 0.000 1.354 385 Q HN 0.405 nan 8.270 nan 0.000 0.466 386 P HA 0.000 nan 4.420 nan 0.000 0.216 386 P CA 0.000 62.925 63.100 -0.292 0.000 0.800 386 P CB 0.000 31.460 31.700 -0.400 0.000 0.726