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 1yp2_1_B DATA FIRST_RESID 11 DATA SEQUENCE TCLDPDASRS VLGIILXXXX XTRLYPLTKK RAKPAVPLGA NYRLIDIPVS DATA SEQUENCE NCLNSNISKI YVLTQFNSAS LNRHLSRAYA SNXXXXXXEG FVEVLAAQQS DATA SEQUENCE PEXXXXFQGT ADAVRQYLWL FEEHTVLEYL ILAGDHLYRM DYEKFIQAHR DATA SEQUENCE ETDADITVAA LPMDEKRATA FGLMKIDEEG RIIEFAEKPQ GEQLQAMKVD DATA SEQUENCE TTILGLDDKR AKEMPFIASM GIYVISKDVM LNLLRDKFPG ANDFGSEVIP DATA SEQUENCE GATSLGMRVQ AYLYDGYWED IGTIEAFYNA NLGITKKPVP DFSFYDRSAP DATA SEQUENCE IYTQPRYLPP SKMLDADVTD SVIGEGCVIK NCKIHHSVVG LRSCISEGAI DATA SEQUENCE IEDSLLMGAD YYETDADRKL LAAKGSVPIG IGKNCHIKRA IIDKNARIGD DATA SEQUENCE NVKIINKDNV QEAARETDGY FIKSGIVTVI KDALIPSGII I 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 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.711 174.700 0.019 0.000 1.109 11 T CA 0.000 62.116 62.100 0.027 0.000 1.349 11 T CB 0.000 68.888 68.868 0.033 0.000 0.612 12 C N 5.535 124.844 119.300 0.015 0.000 3.175 12 C HA 0.385 4.846 4.460 0.002 0.000 0.352 12 C C -0.087 174.907 174.990 0.006 0.000 0.938 12 C CA -0.681 58.343 59.018 0.010 0.000 1.236 12 C CB -0.925 26.820 27.740 0.009 0.000 1.623 12 C HN 1.070 nan 8.230 nan 0.000 0.597 13 L N 3.557 124.782 121.223 0.003 0.000 2.506 13 L HA 0.294 4.635 4.340 0.002 0.000 0.281 13 L C 0.073 176.940 176.870 -0.005 0.000 1.228 13 L CA 1.035 55.873 54.840 -0.004 0.000 0.850 13 L CB 0.377 42.430 42.059 -0.010 0.000 1.110 13 L HN 0.631 nan 8.230 nan 0.000 0.496 14 D N 3.229 123.625 120.400 -0.007 0.000 2.419 14 D HA 0.267 4.908 4.640 0.002 0.000 0.219 14 D C -2.383 173.912 176.300 -0.009 0.000 1.349 14 D CA -0.954 53.042 54.000 -0.006 0.000 0.964 14 D CB 1.356 42.154 40.800 -0.003 0.000 1.463 14 D HN 0.187 nan 8.370 nan 0.000 0.573 15 P HA 0.206 nan 4.420 nan 0.000 0.268 15 P C -0.253 177.037 177.300 -0.015 0.000 1.205 15 P CA -0.217 62.876 63.100 -0.011 0.000 0.771 15 P CB 0.603 32.296 31.700 -0.012 0.000 0.858 16 D N 0.856 121.249 120.400 -0.012 0.000 2.390 16 D HA 0.073 4.714 4.640 0.002 0.000 0.236 16 D C 1.278 177.564 176.300 -0.023 0.000 1.189 16 D CA -0.040 53.952 54.000 -0.014 0.000 0.887 16 D CB 0.213 41.007 40.800 -0.009 0.000 1.198 16 D HN 0.350 nan 8.370 nan 0.000 0.444 17 A N 1.431 124.235 122.820 -0.026 0.000 1.940 17 A HA -0.220 4.101 4.320 0.002 0.000 0.219 17 A C 2.226 179.782 177.584 -0.047 0.000 1.176 17 A CA 2.077 54.090 52.037 -0.040 0.000 0.631 17 A CB -1.210 17.773 19.000 -0.028 0.000 0.814 17 A HN 0.623 nan 8.150 nan 0.000 0.446 18 S N 0.442 116.121 115.700 -0.036 0.000 2.381 18 S HA -0.295 4.176 4.470 0.002 0.000 0.230 18 S C 2.073 176.649 174.600 -0.039 0.000 1.052 18 S CA 2.163 60.339 58.200 -0.040 0.000 1.068 18 S CB -0.331 62.855 63.200 -0.024 0.000 0.918 18 S HN 0.810 nan 8.310 nan 0.000 0.448 19 R N 0.016 120.502 120.500 -0.022 0.000 2.334 19 R HA 0.277 4.618 4.340 0.002 0.000 0.212 19 R C 1.537 177.832 176.300 -0.009 0.000 0.897 19 R CA 0.882 56.979 56.100 -0.005 0.000 1.056 19 R CB -0.158 30.146 30.300 0.007 0.000 1.046 19 R HN 0.454 nan 8.270 nan 0.000 0.513 20 S N -0.603 115.077 115.700 -0.032 0.000 2.603 20 S HA 0.289 4.760 4.470 0.002 0.000 0.232 20 S C 0.113 174.662 174.600 -0.085 0.000 1.016 20 S CA -0.568 57.605 58.200 -0.046 0.000 0.976 20 S CB 0.902 64.074 63.200 -0.046 0.000 0.921 20 S HN 0.014 nan 8.310 nan 0.000 0.516 21 V N 2.382 122.239 119.914 -0.095 0.000 2.588 21 V HA 0.570 4.691 4.120 0.002 0.000 0.304 21 V C -1.049 174.965 176.094 -0.134 0.000 1.042 21 V CA -0.812 61.408 62.300 -0.132 0.000 0.877 21 V CB 1.762 33.500 31.823 -0.141 0.000 0.996 21 V HN 0.434 nan 8.190 nan 0.000 0.425 22 L N 4.614 125.771 121.223 -0.111 0.000 2.280 22 L HA 0.835 5.176 4.340 0.002 0.000 0.287 22 L C 0.588 177.344 176.870 -0.190 0.000 1.023 22 L CA 0.291 55.040 54.840 -0.153 0.000 0.819 22 L CB 1.091 43.133 42.059 -0.028 0.000 1.212 22 L HN 0.731 nan 8.230 nan 0.000 0.420 23 G N 6.035 114.673 108.800 -0.270 0.000 2.390 23 G HA2 0.543 4.504 3.960 0.002 0.000 0.270 23 G HA3 0.543 4.504 3.960 0.002 0.000 0.270 23 G C -0.640 174.109 174.900 -0.251 0.000 1.211 23 G CA -0.371 44.578 45.100 -0.250 0.000 0.842 23 G HN 0.629 nan 8.290 nan 0.000 0.519 24 I N 2.613 123.042 120.570 -0.236 0.000 2.476 24 I HA 0.257 4.428 4.170 0.002 0.000 0.281 24 I C -0.516 175.532 176.117 -0.116 0.000 1.040 24 I CA -0.441 60.727 61.300 -0.221 0.000 1.094 24 I CB 1.821 39.557 38.000 -0.440 0.000 1.219 24 I HN 0.239 nan 8.210 nan 0.000 0.450 25 I N 6.613 127.155 120.570 -0.046 0.000 2.331 25 I HA 0.326 4.497 4.170 0.002 0.000 0.292 25 I C -0.270 175.868 176.117 0.035 0.000 0.998 25 I CA -0.468 60.831 61.300 -0.000 0.000 1.267 25 I CB 1.064 39.070 38.000 0.009 0.000 1.386 25 I HN 0.333 nan 8.210 nan 0.000 0.476 33 R N 0.494 120.994 120.500 -0.001 0.000 2.276 33 R HA 0.392 4.733 4.340 0.002 0.000 0.203 33 R C 1.423 177.722 176.300 -0.001 0.000 1.017 33 R CA 0.619 56.724 56.100 0.008 0.000 1.010 33 R CB -0.132 30.166 30.300 -0.004 0.000 0.900 33 R HN 0.389 nan 8.270 nan 0.000 0.469 34 L N 0.251 121.450 121.223 -0.040 0.000 2.653 34 L HA 0.149 4.490 4.340 0.002 0.000 0.231 34 L C -0.013 176.786 176.870 -0.120 0.000 1.153 34 L CA -0.537 54.232 54.840 -0.118 0.000 0.933 34 L CB 0.003 41.933 42.059 -0.215 0.000 1.175 34 L HN 0.135 nan 8.230 nan 0.000 0.473 35 Y N 3.332 123.508 120.300 -0.206 0.000 2.597 35 Y HA 0.035 4.586 4.550 0.001 0.000 0.336 35 Y C -1.450 174.202 175.900 -0.413 0.000 1.216 35 Y CA -1.384 56.522 58.100 -0.324 0.000 1.463 35 Y CB 0.773 38.987 38.460 -0.409 0.000 1.303 35 Y HN -0.034 nan 8.280 nan 0.000 0.576 36 P HA 0.082 nan 4.420 nan 0.000 0.259 36 P C 0.522 177.477 177.300 -0.576 0.000 1.530 36 P CA 0.434 62.766 63.100 -1.280 0.000 1.022 36 P CB 0.051 31.015 31.700 -1.227 0.000 1.514 37 L N 0.139 121.140 121.223 -0.368 0.000 2.291 37 L HA -0.028 4.313 4.340 0.002 0.000 0.214 37 L C 1.918 178.671 176.870 -0.194 0.000 1.120 37 L CA 1.843 56.530 54.840 -0.254 0.000 0.799 37 L CB -0.957 40.915 42.059 -0.310 0.000 0.925 37 L HN 0.112 nan 8.230 nan 0.000 0.446 38 T N -4.687 109.758 114.554 -0.182 0.000 3.145 38 T HA 0.040 4.391 4.350 0.002 0.000 0.255 38 T C 1.491 176.190 174.700 -0.001 0.000 1.039 38 T CA -0.291 61.776 62.100 -0.055 0.000 0.928 38 T CB 0.264 69.130 68.868 -0.003 0.000 1.029 38 T HN 0.133 nan 8.240 nan 0.000 0.554 39 K N 2.479 122.795 120.400 -0.140 0.000 2.032 39 K HA -0.082 4.239 4.320 0.002 0.000 0.209 39 K C 1.240 177.842 176.600 0.003 0.000 1.048 39 K CA 1.069 57.307 56.287 -0.081 0.000 0.927 39 K CB 0.117 32.447 32.500 -0.285 0.000 0.712 39 K HN 0.366 nan 8.250 nan 0.000 0.441 40 K N 0.299 120.695 120.400 -0.007 0.000 3.278 40 K HA 0.167 4.488 4.320 0.002 0.000 0.200 40 K C -1.228 175.413 176.600 0.069 0.000 1.107 40 K CA -0.584 55.713 56.287 0.017 0.000 0.923 40 K CB 0.673 33.167 32.500 -0.010 0.000 0.787 40 K HN 0.233 nan 8.250 nan 0.000 0.481 41 R N -1.773 118.819 120.500 0.153 0.000 2.690 41 R HA 0.632 4.974 4.340 0.002 0.000 0.269 41 R C -1.418 175.035 176.300 0.255 0.000 1.037 41 R CA -0.793 55.420 56.100 0.189 0.000 0.877 41 R CB 0.506 30.848 30.300 0.071 0.000 1.255 41 R HN 0.034 nan 8.270 nan 0.000 0.467 42 A N 1.687 124.597 122.820 0.150 0.000 2.425 42 A HA 0.178 4.499 4.320 0.002 0.000 0.249 42 A C 0.801 178.318 177.584 -0.111 0.000 1.084 42 A CA -0.161 51.767 52.037 -0.181 0.000 0.781 42 A CB 0.669 19.528 19.000 -0.235 0.000 1.019 42 A HN 0.938 nan 8.150 nan 0.000 0.490 43 K N 1.743 122.051 120.400 -0.154 0.000 2.103 43 K HA -0.100 4.221 4.320 0.002 0.000 0.207 43 K C -1.034 175.523 176.600 -0.072 0.000 1.048 43 K CA 1.882 58.111 56.287 -0.097 0.000 0.930 43 K CB -0.722 31.722 32.500 -0.093 0.000 0.716 43 K HN 0.548 nan 8.250 nan 0.000 0.444 44 P HA -0.078 nan 4.420 nan 0.000 0.225 44 P C 0.285 177.575 177.300 -0.017 0.000 1.148 44 P CA 1.136 64.223 63.100 -0.023 0.000 0.779 44 P CB 0.113 31.807 31.700 -0.010 0.000 0.780 45 A N -0.955 121.842 122.820 -0.038 0.000 2.218 45 A HA 0.079 4.400 4.320 0.002 0.000 0.209 45 A C 0.833 178.389 177.584 -0.047 0.000 1.168 45 A CA 0.045 52.048 52.037 -0.056 0.000 0.804 45 A CB -0.809 18.171 19.000 -0.034 0.000 0.834 45 A HN -0.021 nan 8.150 nan 0.000 0.482 46 V N 2.371 122.266 119.914 -0.031 0.000 2.584 46 V HA 0.031 4.152 4.120 0.002 0.000 0.303 46 V C -2.138 173.991 176.094 0.058 0.000 1.035 46 V CA -0.695 61.592 62.300 -0.022 0.000 1.172 46 V CB 0.284 32.048 31.823 -0.099 0.000 0.896 46 V HN 0.283 nan 8.190 nan 0.000 0.486 47 P HA 0.309 nan 4.420 nan 0.000 0.269 47 P C -0.786 176.656 177.300 0.235 0.000 1.209 47 P CA -0.089 63.073 63.100 0.103 0.000 0.776 47 P CB 0.642 32.379 31.700 0.061 0.000 0.876 48 L N 0.937 122.269 121.223 0.182 0.000 2.506 48 L HA 0.659 5.000 4.340 0.002 0.000 0.257 48 L C 0.443 177.356 176.870 0.072 0.000 0.964 48 L CA 0.096 55.038 54.840 0.170 0.000 0.836 48 L CB 1.529 43.745 42.059 0.263 0.000 1.384 48 L HN 0.573 nan 8.230 nan 0.000 0.410 49 G N 3.353 112.131 108.800 -0.036 0.000 2.341 49 G HA2 0.082 4.043 3.960 0.002 0.000 0.292 49 G HA3 0.082 4.043 3.960 0.002 0.000 0.292 49 G C 1.021 175.831 174.900 -0.150 0.000 1.021 49 G CA 1.381 46.364 45.100 -0.194 0.000 0.905 49 G HN 2.415 nan 8.290 nan 0.000 0.508 50 A N -1.740 121.022 122.820 -0.096 0.000 2.617 50 A HA -0.317 4.004 4.320 0.002 0.000 0.236 50 A C 1.649 179.132 177.584 -0.168 0.000 0.551 50 A CA 2.262 54.231 52.037 -0.112 0.000 1.144 50 A CB -1.452 17.479 19.000 -0.115 0.000 1.384 50 A HN 1.370 nan 8.150 nan 0.000 0.694 51 N N -1.620 116.898 118.700 -0.302 0.000 2.170 51 N HA 0.401 5.142 4.740 0.002 0.000 0.222 51 N C -0.286 174.838 175.510 -0.645 0.000 1.218 51 N CA 0.563 53.311 53.050 -0.503 0.000 0.889 51 N CB 0.414 38.503 38.487 -0.663 0.000 1.083 51 N HN 0.689 nan 8.380 nan 0.000 0.520 52 Y N 0.303 120.536 120.300 -0.113 0.000 2.753 52 Y HA 0.595 5.146 4.550 0.002 0.000 0.324 52 Y C 0.465 176.364 175.900 -0.000 0.000 1.147 52 Y CA -0.962 57.130 58.100 -0.014 0.000 1.173 52 Y CB 1.286 39.742 38.460 -0.007 0.000 1.361 52 Y HN -0.432 nan 8.280 nan 0.000 0.545 53 R N -0.103 120.533 120.500 0.226 0.000 2.771 53 R HA 0.431 4.772 4.340 0.002 0.000 0.274 53 R C 0.376 176.778 176.300 0.169 0.000 0.987 53 R CA -0.790 55.360 56.100 0.084 0.000 0.908 53 R CB 1.792 31.982 30.300 -0.184 0.000 1.213 53 R HN 0.606 nan 8.270 nan 0.000 0.468 54 L N 1.193 122.500 121.223 0.139 0.000 2.081 54 L HA -0.228 4.113 4.340 0.002 0.000 0.212 54 L C 2.176 179.121 176.870 0.124 0.000 1.080 54 L CA 1.309 56.234 54.840 0.141 0.000 0.754 54 L CB -0.314 41.805 42.059 0.101 0.000 0.893 54 L HN 0.620 nan 8.230 nan 0.000 0.433 55 I N 0.215 120.853 120.570 0.113 0.000 2.567 55 I HA -0.275 3.896 4.170 0.002 0.000 0.257 55 I C 1.845 178.072 176.117 0.183 0.000 1.184 55 I CA 1.494 62.871 61.300 0.128 0.000 1.451 55 I CB -0.470 37.611 38.000 0.135 0.000 1.089 55 I HN 0.222 nan 8.210 nan 0.000 0.441 56 D N 0.322 120.890 120.400 0.280 0.000 2.264 56 D HA -0.130 4.511 4.640 0.002 0.000 0.208 56 D C 2.228 178.652 176.300 0.207 0.000 0.966 56 D CA 0.918 55.139 54.000 0.369 0.000 0.864 56 D CB 0.045 41.157 40.800 0.519 0.000 0.933 56 D HN 0.315 nan 8.370 nan 0.000 0.499 57 I N 1.901 122.541 120.570 0.117 0.000 2.110 57 I HA -0.149 4.022 4.170 0.002 0.000 0.236 57 I C -0.501 175.587 176.117 -0.049 0.000 1.068 57 I CA 1.200 62.489 61.300 -0.020 0.000 1.333 57 I CB -2.490 35.455 38.000 -0.092 0.000 1.054 57 I HN -0.001 nan 8.210 nan 0.000 0.402 58 P HA -0.058 nan 4.420 nan 0.000 0.217 58 P C 2.125 179.450 177.300 0.041 0.000 1.151 58 P CA 1.206 64.345 63.100 0.065 0.000 0.828 58 P CB 0.059 31.820 31.700 0.103 0.000 0.788 59 V N 0.558 120.456 119.914 -0.027 0.000 2.358 59 V HA -0.175 3.946 4.120 0.002 0.000 0.246 59 V C 2.774 178.807 176.094 -0.101 0.000 1.047 59 V CA 2.266 64.464 62.300 -0.171 0.000 1.035 59 V CB -1.423 30.120 31.823 -0.466 0.000 0.658 59 V HN 0.169 nan 8.190 nan 0.000 0.452 60 S N 0.339 116.059 115.700 0.033 0.000 2.368 60 S HA -0.159 4.312 4.470 0.002 0.000 0.224 60 S C 1.900 176.514 174.600 0.023 0.000 1.029 60 S CA 1.295 59.581 58.200 0.143 0.000 0.988 60 S CB -0.410 62.833 63.200 0.072 0.000 0.838 60 S HN 0.605 nan 8.310 nan 0.000 0.462 61 N N 1.188 119.845 118.700 -0.071 0.000 2.084 61 N HA -0.068 4.673 4.740 0.002 0.000 0.190 61 N C 1.869 177.328 175.510 -0.084 0.000 1.030 61 N CA 1.056 53.973 53.050 -0.221 0.000 0.849 61 N CB -0.892 37.344 38.487 -0.418 0.000 1.012 61 N HN 0.357 nan 8.380 nan 0.000 0.423 62 C N 1.166 120.563 119.300 0.163 0.000 2.418 62 C HA -0.063 4.398 4.460 0.002 0.000 0.280 62 C C 2.870 177.901 174.990 0.068 0.000 1.223 62 C CA 0.382 59.517 59.018 0.196 0.000 1.736 62 C CB -1.299 26.482 27.740 0.068 0.000 2.056 62 C HN 0.432 nan 8.230 nan 0.000 0.459 63 L N 0.791 122.037 121.223 0.038 0.000 2.043 63 L HA -0.227 4.114 4.340 0.002 0.000 0.212 63 L C 1.989 178.910 176.870 0.085 0.000 1.075 63 L CA 1.910 56.784 54.840 0.057 0.000 0.752 63 L CB -0.899 41.226 42.059 0.110 0.000 0.891 63 L HN 0.547 nan 8.230 nan 0.000 0.432 64 N N -1.111 117.644 118.700 0.091 0.000 2.512 64 N HA -0.067 4.674 4.740 0.002 0.000 0.183 64 N C 1.051 176.559 175.510 -0.004 0.000 1.073 64 N CA 0.361 53.440 53.050 0.048 0.000 0.911 64 N CB 0.193 38.672 38.487 -0.013 0.000 0.964 64 N HN 0.144 nan 8.380 nan 0.000 0.447 65 S N 0.440 116.139 115.700 -0.002 0.000 2.575 65 S HA 0.102 4.573 4.470 0.002 0.000 0.237 65 S C 0.293 174.913 174.600 0.034 0.000 0.975 65 S CA -0.373 57.835 58.200 0.012 0.000 0.960 65 S CB 0.117 63.343 63.200 0.044 0.000 0.822 65 S HN 0.362 nan 8.310 nan 0.000 0.472 66 N N 1.257 119.969 118.700 0.020 0.000 2.782 66 N HA -0.176 4.565 4.740 0.002 0.000 0.251 66 N C -0.758 174.743 175.510 -0.014 0.000 1.101 66 N CA 0.502 53.555 53.050 0.004 0.000 0.764 66 N CB -1.724 36.765 38.487 0.003 0.000 1.122 66 N HN 0.510 nan 8.380 nan 0.000 0.561 67 I N 0.709 121.272 120.570 -0.012 0.000 2.312 67 I HA 0.184 4.355 4.170 0.002 0.000 0.290 67 I C 1.171 177.220 176.117 -0.113 0.000 1.008 67 I CA 0.027 61.291 61.300 -0.060 0.000 1.226 67 I CB 1.361 39.342 38.000 -0.032 0.000 1.371 67 I HN 0.325 nan 8.210 nan 0.000 0.468 68 S N 4.115 119.716 115.700 -0.166 0.000 2.540 68 S HA 0.227 4.699 4.470 0.002 0.000 0.222 68 S C 0.517 174.861 174.600 -0.427 0.000 1.008 68 S CA -0.419 57.652 58.200 -0.215 0.000 0.939 68 S CB 0.091 63.212 63.200 -0.133 0.000 0.865 68 S HN 0.507 nan 8.310 nan 0.000 0.499 69 K N 1.844 121.916 120.400 -0.546 0.000 2.268 69 K HA 0.543 4.865 4.320 0.002 0.000 0.276 69 K C -1.239 174.770 176.600 -0.984 0.000 1.080 69 K CA -0.086 55.534 56.287 -1.112 0.000 0.910 69 K CB 0.860 32.905 32.500 -0.759 0.000 1.163 69 K HN 0.367 nan 8.250 nan 0.000 0.465 70 I N 3.078 122.999 120.570 -1.081 0.000 2.466 70 I HA 0.304 4.475 4.170 0.002 0.000 0.289 70 I C -0.800 175.129 176.117 -0.314 0.000 1.026 70 I CA -0.962 60.013 61.300 -0.541 0.000 1.078 70 I CB 1.247 39.046 38.000 -0.334 0.000 1.249 70 I HN 0.454 nan 8.210 nan 0.000 0.429 71 Y N 4.601 124.839 120.300 -0.104 0.000 2.387 71 Y HA 0.598 5.149 4.550 0.002 0.000 0.336 71 Y C -0.178 175.699 175.900 -0.038 0.000 1.067 71 Y CA -1.089 57.019 58.100 0.013 0.000 1.114 71 Y CB 2.366 40.841 38.460 0.025 0.000 1.208 71 Y HN 0.167 nan 8.280 nan 0.000 0.458 72 V N 5.667 125.693 119.914 0.187 0.000 2.349 72 V HA 0.261 4.382 4.120 0.002 0.000 0.284 72 V C -0.360 175.768 176.094 0.057 0.000 1.014 72 V CA -0.777 61.575 62.300 0.087 0.000 0.826 72 V CB 1.021 32.887 31.823 0.072 0.000 1.009 72 V HN 0.589 nan 8.190 nan 0.000 0.431 73 L N 4.190 125.444 121.223 0.051 0.000 2.326 73 L HA 0.661 5.002 4.340 0.002 0.000 0.278 73 L C 0.339 177.225 176.870 0.025 0.000 1.092 73 L CA 0.357 55.224 54.840 0.044 0.000 0.810 73 L CB 1.493 43.620 42.059 0.115 0.000 1.153 73 L HN 0.660 nan 8.230 nan 0.000 0.439 74 T N 0.238 114.795 114.554 0.005 0.000 2.821 74 T HA 0.102 4.453 4.350 0.002 0.000 0.306 74 T C 0.312 174.974 174.700 -0.064 0.000 1.313 74 T CA -0.393 61.669 62.100 -0.063 0.000 1.012 74 T CB 2.048 70.839 68.868 -0.128 0.000 1.298 74 T HN 0.741 nan 8.240 nan 0.000 0.502 75 Q N 0.640 120.344 119.800 -0.159 0.000 1.993 75 Q HA 0.050 4.391 4.340 0.002 0.000 0.202 75 Q C -0.115 175.920 176.000 0.058 0.000 0.984 75 Q CA 1.582 57.355 55.803 -0.050 0.000 0.837 75 Q CB -0.009 28.715 28.738 -0.022 0.000 0.902 75 Q HN 0.606 nan 8.270 nan 0.000 0.423 76 F N -0.907 119.077 119.950 0.057 0.000 2.599 76 F HA 0.526 5.054 4.527 0.002 0.000 0.311 76 F C -0.903 174.929 175.800 0.053 0.000 1.076 76 F CA -1.706 56.327 58.000 0.054 0.000 0.937 76 F CB 0.653 39.678 39.000 0.042 0.000 1.282 76 F HN -0.164 nan 8.300 nan 0.000 0.460 77 N N 0.424 119.305 118.700 0.302 0.000 2.415 77 N HA 0.433 5.174 4.740 0.002 0.000 0.248 77 N C -0.951 174.736 175.510 0.295 0.000 1.271 77 N CA -0.087 53.088 53.050 0.208 0.000 0.913 77 N CB 0.885 39.464 38.487 0.154 0.000 1.129 77 N HN 0.766 nan 8.380 nan 0.000 0.444 78 S N -0.445 115.371 115.700 0.193 0.000 2.649 78 S HA 0.543 5.014 4.470 0.002 0.000 0.274 78 S C 0.316 174.994 174.600 0.130 0.000 1.176 78 S CA -0.539 57.776 58.200 0.193 0.000 0.988 78 S CB 0.926 64.247 63.200 0.202 0.000 1.071 78 S HN 0.613 nan 8.310 nan 0.000 0.478 79 A N 3.719 126.606 122.820 0.111 0.000 1.908 79 A HA -0.021 4.300 4.320 0.002 0.000 0.218 79 A C 2.419 180.059 177.584 0.094 0.000 1.181 79 A CA 2.380 54.471 52.037 0.090 0.000 0.627 79 A CB -1.276 17.767 19.000 0.073 0.000 0.818 79 A HN 1.210 nan 8.150 nan 0.000 0.445 80 S N -0.748 115.011 115.700 0.097 0.000 2.356 80 S HA -0.150 4.321 4.470 0.002 0.000 0.223 80 S C 1.961 176.631 174.600 0.116 0.000 1.032 80 S CA 1.546 59.804 58.200 0.096 0.000 1.005 80 S CB -0.473 62.777 63.200 0.083 0.000 0.867 80 S HN 0.498 nan 8.310 nan 0.000 0.449 81 L N 2.919 124.207 121.223 0.109 0.000 2.012 81 L HA -0.069 4.273 4.340 0.002 0.000 0.210 81 L C 1.997 178.964 176.870 0.162 0.000 1.073 81 L CA 2.026 56.938 54.840 0.120 0.000 0.748 81 L CB -1.338 40.771 42.059 0.083 0.000 0.891 81 L HN 0.306 nan 8.230 nan 0.000 0.431 82 N N -0.147 118.633 118.700 0.132 0.000 2.084 82 N HA -0.227 4.515 4.740 0.002 0.000 0.190 82 N C 1.999 177.585 175.510 0.126 0.000 1.030 82 N CA 1.517 54.643 53.050 0.127 0.000 0.849 82 N CB -0.445 38.104 38.487 0.104 0.000 1.012 82 N HN 0.415 nan 8.380 nan 0.000 0.423 83 R N 0.225 120.795 120.500 0.117 0.000 2.096 83 R HA -0.207 4.135 4.340 0.002 0.000 0.240 83 R C 2.167 178.529 176.300 0.104 0.000 1.139 83 R CA 1.763 57.921 56.100 0.098 0.000 0.952 83 R CB -0.387 29.969 30.300 0.093 0.000 0.854 83 R HN 0.361 nan 8.270 nan 0.000 0.436 84 H N 0.054 119.157 119.070 0.055 0.000 2.353 84 H HA -0.040 4.517 4.556 0.002 0.000 0.300 84 H C 1.997 177.366 175.328 0.070 0.000 1.090 84 H CA 2.062 58.139 56.048 0.048 0.000 1.327 84 H CB -0.090 29.714 29.762 0.070 0.000 1.383 84 H HN 0.175 nan 8.280 nan 0.000 0.508 85 L N -0.821 120.519 121.223 0.195 0.000 2.027 85 L HA -0.143 4.198 4.340 0.002 0.000 0.206 85 L C 2.637 179.585 176.870 0.130 0.000 1.074 85 L CA 1.225 56.211 54.840 0.243 0.000 0.745 85 L CB -0.487 41.728 42.059 0.261 0.000 0.898 85 L HN 0.266 nan 8.230 nan 0.000 0.433 86 S N -0.358 115.395 115.700 0.089 0.000 2.353 86 S HA -0.156 4.315 4.470 0.002 0.000 0.222 86 S C 2.056 176.652 174.600 -0.007 0.000 1.035 86 S CA 1.177 59.411 58.200 0.056 0.000 1.025 86 S CB -0.213 63.021 63.200 0.057 0.000 0.902 86 S HN 0.317 nan 8.310 nan 0.000 0.440 87 R N 0.916 121.383 120.500 -0.055 0.000 2.115 87 R HA 0.128 4.469 4.340 0.002 0.000 0.230 87 R C 2.213 178.380 176.300 -0.223 0.000 1.111 87 R CA 1.114 57.151 56.100 -0.105 0.000 0.976 87 R CB -0.608 29.640 30.300 -0.086 0.000 0.870 87 R HN 0.443 nan 8.270 nan 0.000 0.445 88 A N -1.010 121.571 122.820 -0.399 0.000 2.044 88 A HA 0.054 4.376 4.320 0.002 0.000 0.213 88 A C 1.003 178.094 177.584 -0.822 0.000 1.169 88 A CA 0.584 52.189 52.037 -0.721 0.000 0.724 88 A CB 0.126 18.417 19.000 -1.181 0.000 0.840 88 A HN 0.299 nan 8.150 nan 0.000 0.463 89 Y N -2.571 117.680 120.300 -0.082 0.000 3.012 89 Y HA 0.368 4.919 4.550 0.002 0.000 0.236 89 Y C 2.640 178.520 175.900 -0.035 0.000 1.017 89 Y CA -0.027 58.036 58.100 -0.062 0.000 1.364 89 Y CB -0.325 38.117 38.460 -0.030 0.000 1.491 89 Y HN 0.114 nan 8.280 nan 0.000 0.435 90 A N 0.752 123.673 122.820 0.168 0.000 1.958 90 A HA -0.262 4.059 4.320 0.002 0.000 0.221 90 A C 2.149 179.774 177.584 0.070 0.000 1.178 90 A CA 2.655 54.762 52.037 0.117 0.000 0.642 90 A CB -1.115 17.956 19.000 0.118 0.000 0.816 90 A HN 0.506 nan 8.150 nan 0.000 0.453 91 S N -0.738 114.984 115.700 0.037 0.000 2.562 91 S HA 0.066 4.537 4.470 0.002 0.000 0.221 91 S C 0.620 175.225 174.600 0.008 0.000 0.975 91 S CA 0.019 58.231 58.200 0.020 0.000 0.918 91 S CB -0.368 62.837 63.200 0.008 0.000 0.772 91 S HN 0.505 nan 8.310 nan 0.000 0.531 100 G N 0.578 109.406 108.800 0.047 0.000 2.531 100 G HA2 0.605 4.566 3.960 0.002 0.000 0.281 100 G HA3 0.605 4.566 3.960 0.002 0.000 0.281 100 G C -0.404 174.579 174.900 0.139 0.000 1.382 100 G CA 0.121 45.221 45.100 -0.000 0.000 1.045 100 G HN 0.163 nan 8.290 nan 0.000 0.533 101 F N -3.667 116.248 119.950 -0.058 0.000 2.769 101 F HA 0.571 5.099 4.527 0.002 0.000 0.313 101 F C -1.479 174.266 175.800 -0.090 0.000 1.146 101 F CA -1.459 56.508 58.000 -0.056 0.000 0.934 101 F CB 1.406 40.371 39.000 -0.060 0.000 1.283 101 F HN 0.421 nan 8.300 nan 0.000 0.443 102 V N 1.746 121.777 119.914 0.195 0.000 2.439 102 V HA 0.433 4.554 4.120 0.002 0.000 0.277 102 V C -0.809 175.425 176.094 0.233 0.000 1.008 102 V CA -0.398 61.959 62.300 0.094 0.000 0.846 102 V CB 1.096 32.942 31.823 0.039 0.000 1.031 102 V HN 0.874 nan 8.190 nan 0.000 0.441 103 E N 2.995 123.395 120.200 0.334 0.000 2.212 103 E HA 0.694 5.046 4.350 0.002 0.000 0.268 103 E C -1.344 175.418 176.600 0.271 0.000 0.902 103 E CA -0.610 55.970 56.400 0.299 0.000 0.779 103 E CB 2.488 32.379 29.700 0.319 0.000 1.172 103 E HN 0.408 nan 8.360 nan 0.000 0.409 104 V N 5.120 125.131 119.914 0.161 0.000 2.509 104 V HA 0.315 4.436 4.120 0.002 0.000 0.284 104 V C -0.112 175.988 176.094 0.011 0.000 1.047 104 V CA -0.468 61.886 62.300 0.091 0.000 0.952 104 V CB 1.108 32.975 31.823 0.073 0.000 0.988 104 V HN 0.584 nan 8.190 nan 0.000 0.469 105 L N 4.628 125.792 121.223 -0.098 0.000 2.343 105 L HA 0.726 5.068 4.340 0.002 0.000 0.278 105 L C 0.163 176.957 176.870 -0.126 0.000 0.996 105 L CA -0.458 54.187 54.840 -0.325 0.000 0.831 105 L CB 1.666 43.175 42.059 -0.916 0.000 1.232 105 L HN 0.721 nan 8.230 nan 0.000 0.413 106 A N 2.103 124.940 122.820 0.028 0.000 2.306 106 A HA 0.730 5.051 4.320 0.002 0.000 0.314 106 A C 0.919 178.653 177.584 0.251 0.000 1.164 106 A CA 0.198 52.309 52.037 0.124 0.000 0.822 106 A CB 1.459 20.536 19.000 0.128 0.000 1.130 106 A HN 0.887 nan 8.150 nan 0.000 0.496 107 A N 1.778 124.725 122.820 0.212 0.000 1.855 107 A HA 0.035 4.356 4.320 0.002 0.000 0.215 107 A C 1.168 178.838 177.584 0.145 0.000 1.191 107 A CA 1.677 53.831 52.037 0.195 0.000 0.613 107 A CB -0.490 18.588 19.000 0.131 0.000 0.829 107 A HN 0.914 nan 8.150 nan 0.000 0.442 108 Q N -2.185 117.702 119.800 0.145 0.000 2.306 108 Q HA 0.591 4.933 4.340 0.002 0.000 0.269 108 Q C -0.558 175.521 176.000 0.131 0.000 1.053 108 Q CA -0.810 55.065 55.803 0.120 0.000 0.879 108 Q CB 0.812 29.615 28.738 0.109 0.000 1.344 108 Q HN 0.219 nan 8.270 nan 0.000 0.464 109 Q N 0.033 119.891 119.800 0.096 0.000 2.403 109 Q HA 0.131 4.472 4.340 0.002 0.000 0.203 109 Q C -0.293 175.755 176.000 0.081 0.000 0.932 109 Q CA 0.358 56.215 55.803 0.090 0.000 0.945 109 Q CB 0.706 29.482 28.738 0.062 0.000 1.045 109 Q HN 0.676 nan 8.270 nan 0.000 0.511 110 S N -1.653 114.094 115.700 0.078 0.000 2.656 110 S HA 0.513 4.984 4.470 0.002 0.000 0.273 110 S C -2.602 171.999 174.600 0.002 0.000 1.168 110 S CA -1.272 56.944 58.200 0.028 0.000 0.817 110 S CB 1.502 64.698 63.200 -0.006 0.000 1.146 110 S HN -0.151 nan 8.310 nan 0.000 0.475 111 P HA 0.409 nan 4.420 nan 0.000 0.258 111 P C 0.091 177.274 177.300 -0.196 0.000 1.416 111 P CA 0.446 63.296 63.100 -0.416 0.000 0.927 111 P CB -0.097 30.985 31.700 -1.030 0.000 1.444 118 Q N 1.672 121.488 119.800 0.027 0.000 2.541 118 Q HA 0.531 4.872 4.340 0.002 0.000 0.259 118 Q C -0.452 175.567 176.000 0.031 0.000 0.974 118 Q CA -0.105 55.714 55.803 0.026 0.000 0.955 118 Q CB 1.856 30.616 28.738 0.037 0.000 1.517 118 Q HN 2.344 nan 8.270 nan 0.000 0.412 119 G N 0.570 109.381 108.800 0.019 0.000 2.537 119 G HA2 0.298 4.259 3.960 0.002 0.000 0.273 119 G HA3 0.298 4.259 3.960 0.002 0.000 0.273 119 G C 1.012 175.937 174.900 0.042 0.000 1.189 119 G CA 0.314 45.427 45.100 0.021 0.000 0.881 119 G HN 0.794 nan 8.290 nan 0.000 0.535 120 T N -1.627 112.977 114.554 0.084 0.000 2.720 120 T HA -0.115 4.236 4.350 0.002 0.000 0.268 120 T C 2.481 177.248 174.700 0.111 0.000 1.037 120 T CA 1.923 64.136 62.100 0.189 0.000 1.144 120 T CB -0.335 68.746 68.868 0.355 0.000 0.864 120 T HN 0.681 nan 8.240 nan 0.000 0.444 121 A N 2.019 124.694 122.820 -0.241 0.000 1.930 121 A HA -0.056 4.266 4.320 0.002 0.000 0.217 121 A C 2.229 179.682 177.584 -0.219 0.000 1.175 121 A CA 1.524 53.180 52.037 -0.634 0.000 0.627 121 A CB -0.637 17.921 19.000 -0.737 0.000 0.815 121 A HN 0.506 nan 8.150 nan 0.000 0.443 122 D N 0.244 120.583 120.400 -0.103 0.000 2.144 122 D HA -0.033 4.609 4.640 0.002 0.000 0.200 122 D C 2.251 178.559 176.300 0.014 0.000 0.978 122 D CA 1.342 55.317 54.000 -0.041 0.000 0.833 122 D CB -0.355 40.429 40.800 -0.026 0.000 0.961 122 D HN 0.416 nan 8.370 nan 0.000 0.470 123 A N 0.864 123.723 122.820 0.065 0.000 1.883 123 A HA -0.153 4.168 4.320 0.002 0.000 0.217 123 A C 2.554 180.258 177.584 0.200 0.000 1.186 123 A CA 1.356 53.473 52.037 0.134 0.000 0.624 123 A CB -0.784 18.313 19.000 0.161 0.000 0.822 123 A HN 0.147 nan 8.150 nan 0.000 0.444 124 V N -0.166 119.893 119.914 0.242 0.000 2.453 124 V HA -0.188 3.933 4.120 0.002 0.000 0.247 124 V C 2.625 178.845 176.094 0.209 0.000 1.048 124 V CA 2.073 64.589 62.300 0.361 0.000 1.049 124 V CB -0.782 31.309 31.823 0.445 0.000 0.672 124 V HN 0.650 nan 8.190 nan 0.000 0.457 125 R N 0.036 120.588 120.500 0.087 0.000 2.092 125 R HA -0.217 4.124 4.340 0.002 0.000 0.231 125 R C 2.396 178.686 176.300 -0.017 0.000 1.119 125 R CA 1.833 57.952 56.100 0.031 0.000 0.970 125 R CB -0.260 30.036 30.300 -0.007 0.000 0.864 125 R HN 0.631 nan 8.270 nan 0.000 0.440 126 Q N -0.612 119.152 119.800 -0.060 0.000 2.181 126 Q HA -0.210 4.131 4.340 0.002 0.000 0.205 126 Q C 0.485 176.274 176.000 -0.352 0.000 0.980 126 Q CA 1.716 57.405 55.803 -0.189 0.000 0.862 126 Q CB 0.041 28.628 28.738 -0.252 0.000 0.905 126 Q HN 0.542 nan 8.270 nan 0.000 0.429 127 Y N -0.677 119.473 120.300 -0.251 0.000 2.507 127 Y HA 0.163 4.714 4.550 0.002 0.000 0.254 127 Y C 1.484 176.556 175.900 -1.380 0.000 1.171 127 Y CA -0.453 57.123 58.100 -0.873 0.000 1.238 127 Y CB 0.524 38.305 38.460 -1.131 0.000 1.148 127 Y HN 0.106 nan 8.280 nan 0.000 0.525 128 L N 0.681 121.591 121.223 -0.521 0.000 2.051 128 L HA -0.292 4.049 4.340 0.002 0.000 0.214 128 L C 2.508 179.241 176.870 -0.229 0.000 1.076 128 L CA 1.983 56.677 54.840 -0.244 0.000 0.758 128 L CB -0.431 41.653 42.059 0.042 0.000 0.890 128 L HN 0.631 nan 8.230 nan 0.000 0.433 129 W N -0.597 120.617 121.300 -0.143 0.000 2.331 129 W HA -0.253 4.408 4.660 0.002 0.000 0.291 129 W C 1.884 178.385 176.519 -0.030 0.000 1.214 129 W CA 0.739 58.047 57.345 -0.061 0.000 1.228 129 W CB -1.086 28.328 29.460 -0.077 0.000 1.135 129 W HN 0.223 nan 8.180 nan 0.000 0.537 130 L N -0.324 120.216 121.223 -1.138 0.000 2.202 130 L HA -0.002 4.339 4.340 0.002 0.000 0.205 130 L C 2.692 179.456 176.870 -0.177 0.000 1.083 130 L CA 0.966 55.256 54.840 -0.915 0.000 0.790 130 L CB -0.689 40.489 42.059 -1.468 0.000 0.942 130 L HN -0.198 nan 8.230 nan 0.000 0.452 131 F N 0.256 120.122 119.950 -0.141 0.000 2.171 131 F HA -0.192 4.336 4.527 0.002 0.000 0.300 131 F C 2.460 178.445 175.800 0.308 0.000 1.090 131 F CA 0.295 58.342 58.000 0.079 0.000 1.293 131 F CB -0.084 38.742 39.000 -0.289 0.000 1.013 131 F HN 0.110 nan 8.300 nan 0.000 0.486 132 E N 0.722 121.146 120.200 0.374 0.000 2.338 132 E HA -0.152 4.199 4.350 0.002 0.000 0.197 132 E C 1.647 178.407 176.600 0.268 0.000 1.007 132 E CA 0.745 57.352 56.400 0.344 0.000 0.849 132 E CB -0.317 29.532 29.700 0.247 0.000 0.774 132 E HN 0.599 nan 8.360 nan 0.000 0.506 133 E N -0.210 120.133 120.200 0.239 0.000 2.427 133 E HA -0.043 4.308 4.350 0.002 0.000 0.196 133 E C 0.356 177.002 176.600 0.077 0.000 1.028 133 E CA 0.254 56.733 56.400 0.132 0.000 0.864 133 E CB 0.088 29.825 29.700 0.061 0.000 0.813 133 E HN 0.329 nan 8.360 nan 0.000 0.514 134 H N 0.563 119.755 119.070 0.204 0.000 2.525 134 H HA 0.129 4.686 4.556 0.002 0.000 0.339 134 H C -0.138 175.269 175.328 0.132 0.000 1.109 134 H CA 0.104 56.263 56.048 0.185 0.000 1.352 134 H CB 1.272 31.188 29.762 0.256 0.000 1.461 134 H HN -0.129 nan 8.280 nan 0.000 0.533 135 T N 4.235 118.892 114.554 0.171 0.000 3.414 135 T HA 0.261 4.612 4.350 0.002 0.000 0.304 135 T C 0.404 175.154 174.700 0.083 0.000 1.241 135 T CA -0.524 61.636 62.100 0.100 0.000 1.076 135 T CB -1.005 67.900 68.868 0.061 0.000 1.134 135 T HN 0.388 nan 8.240 nan 0.000 0.759 136 V N 0.810 120.756 119.914 0.053 0.000 3.102 136 V HA 0.572 4.693 4.120 0.002 0.000 0.312 136 V C 0.750 176.777 176.094 -0.111 0.000 1.135 136 V CA -1.115 61.171 62.300 -0.023 0.000 1.022 136 V CB 1.775 33.582 31.823 -0.027 0.000 1.056 136 V HN 0.487 nan 8.190 nan 0.000 0.436 137 L N -0.282 120.863 121.223 -0.129 0.000 2.168 137 L HA 0.358 4.699 4.340 0.002 0.000 0.203 137 L C 0.732 177.457 176.870 -0.242 0.000 1.078 137 L CA 1.123 55.877 54.840 -0.144 0.000 0.780 137 L CB 0.067 42.071 42.059 -0.092 0.000 0.939 137 L HN 0.805 nan 8.230 nan 0.000 0.451 138 E N -2.192 117.828 120.200 -0.300 0.000 2.416 138 E HA 0.421 4.772 4.350 0.002 0.000 0.273 138 E C -1.622 174.736 176.600 -0.403 0.000 0.935 138 E CA -0.533 55.627 56.400 -0.400 0.000 0.784 138 E CB 1.699 31.159 29.700 -0.399 0.000 1.301 138 E HN -0.078 nan 8.360 nan 0.000 0.454 139 Y N 0.684 120.848 120.300 -0.227 0.000 2.377 139 Y HA 0.414 4.966 4.550 0.002 0.000 0.339 139 Y C -0.403 175.313 175.900 -0.307 0.000 1.011 139 Y CA -1.098 56.852 58.100 -0.250 0.000 1.093 139 Y CB 1.475 39.804 38.460 -0.218 0.000 1.201 139 Y HN 0.152 nan 8.280 nan 0.000 0.455 140 L N 5.848 126.980 121.223 -0.152 0.000 2.277 140 L HA 0.431 4.772 4.340 0.002 0.000 0.284 140 L C -1.252 175.491 176.870 -0.213 0.000 1.028 140 L CA -0.700 53.991 54.840 -0.249 0.000 0.835 140 L CB 0.301 42.172 42.059 -0.314 0.000 1.215 140 L HN 0.630 nan 8.230 nan 0.000 0.425 141 I N 6.715 127.189 120.570 -0.160 0.000 2.304 141 I HA 0.246 4.417 4.170 0.002 0.000 0.291 141 I C -0.048 176.022 176.117 -0.079 0.000 1.018 141 I CA -0.319 60.903 61.300 -0.131 0.000 1.260 141 I CB 1.330 39.226 38.000 -0.175 0.000 1.390 141 I HN 0.515 nan 8.210 nan 0.000 0.475 142 L N 6.482 127.662 121.223 -0.072 0.000 2.337 142 L HA 0.594 4.935 4.340 0.002 0.000 0.269 142 L C 0.392 177.302 176.870 0.066 0.000 1.018 142 L CA -0.307 54.524 54.840 -0.014 0.000 0.876 142 L CB 1.275 43.326 42.059 -0.014 0.000 1.236 142 L HN 0.663 nan 8.230 nan 0.000 0.436 143 A N 2.241 125.125 122.820 0.105 0.000 2.261 143 A HA 0.940 5.261 4.320 0.002 0.000 0.323 143 A C 0.510 178.230 177.584 0.227 0.000 1.107 143 A CA 0.099 52.234 52.037 0.162 0.000 0.883 143 A CB 0.995 20.122 19.000 0.212 0.000 1.251 143 A HN 0.817 nan 8.150 nan 0.000 0.502 144 G N -0.276 108.627 108.800 0.173 0.000 2.915 144 G HA2 -0.057 3.904 3.960 0.002 0.000 0.337 144 G HA3 -0.057 3.904 3.960 0.002 0.000 0.337 144 G C -0.895 173.963 174.900 -0.069 0.000 1.477 144 G CA 0.041 45.192 45.100 0.085 0.000 0.916 144 G HN 0.845 nan 8.290 nan 0.000 0.550 145 D N 0.990 121.141 120.400 -0.416 0.000 2.440 145 D HA 0.564 5.205 4.640 0.002 0.000 0.239 145 D C -0.142 175.744 176.300 -0.691 0.000 1.084 145 D CA 0.005 53.799 54.000 -0.342 0.000 0.843 145 D CB 1.114 41.813 40.800 -0.168 0.000 1.097 145 D HN 0.489 nan 8.370 nan 0.000 0.531 146 H N 0.086 119.137 119.070 -0.031 0.000 2.928 146 H HA 0.426 4.983 4.556 0.002 0.000 0.371 146 H C -0.514 174.761 175.328 -0.088 0.000 1.186 146 H CA -0.758 55.164 56.048 -0.210 0.000 1.134 146 H CB 2.077 31.537 29.762 -0.504 0.000 1.824 146 H HN 0.124 nan 8.280 nan 0.000 0.554 147 L N 3.818 124.954 121.223 -0.146 0.000 2.262 147 L HA 0.402 4.744 4.340 0.002 0.000 0.288 147 L C -1.434 175.302 176.870 -0.223 0.000 1.035 147 L CA -0.415 54.215 54.840 -0.351 0.000 0.820 147 L CB -0.173 41.679 42.059 -0.344 0.000 1.204 147 L HN 0.806 nan 8.230 nan 0.000 0.424 148 Y N 2.528 122.491 120.300 -0.560 0.000 2.732 148 Y HA 0.510 5.061 4.550 0.002 0.000 0.342 148 Y C -1.443 174.464 175.900 0.011 0.000 1.203 148 Y CA -1.445 56.589 58.100 -0.111 0.000 1.092 148 Y CB 1.106 39.659 38.460 0.155 0.000 1.345 148 Y HN 0.488 nan 8.280 nan 0.000 0.458 149 R N 3.634 124.252 120.500 0.196 0.000 2.534 149 R HA 0.811 5.152 4.340 0.002 0.000 0.301 149 R C -1.884 174.463 176.300 0.079 0.000 0.961 149 R CA -0.854 55.249 56.100 0.005 0.000 0.871 149 R CB 1.986 32.378 30.300 0.153 0.000 1.170 149 R HN 1.036 nan 8.270 nan 0.000 0.446 150 M N 3.008 122.503 119.600 -0.175 0.000 2.421 150 M HA 0.238 4.719 4.480 0.002 0.000 0.287 150 M C -1.898 174.201 176.300 -0.335 0.000 1.183 150 M CA -0.733 54.525 55.300 -0.070 0.000 0.916 150 M CB 2.354 34.956 32.600 0.003 0.000 1.701 150 M HN 0.656 nan 8.290 nan 0.000 0.470 151 D N 2.601 122.934 120.400 -0.110 0.000 2.456 151 D HA 0.193 4.834 4.640 0.002 0.000 0.219 151 D C 0.016 176.306 176.300 -0.016 0.000 1.126 151 D CA 0.189 54.121 54.000 -0.113 0.000 0.890 151 D CB 0.169 40.969 40.800 -0.000 0.000 1.025 151 D HN 0.599 nan 8.370 nan 0.000 0.511 152 Y N 1.574 121.914 120.300 0.066 0.000 2.569 152 Y HA -0.118 4.433 4.550 0.002 0.000 0.293 152 Y C 1.967 177.894 175.900 0.045 0.000 1.144 152 Y CA 0.301 58.457 58.100 0.093 0.000 1.321 152 Y CB 0.231 38.739 38.460 0.080 0.000 0.982 152 Y HN 0.438 nan 8.280 nan 0.000 0.558 153 E N 0.351 120.633 120.200 0.137 0.000 2.106 153 E HA -0.157 4.194 4.350 0.002 0.000 0.192 153 E C 1.924 178.544 176.600 0.033 0.000 0.984 153 E CA 0.718 57.156 56.400 0.063 0.000 0.806 153 E CB 0.053 29.777 29.700 0.040 0.000 0.750 153 E HN 0.312 nan 8.360 nan 0.000 0.458 154 K N 0.314 120.741 120.400 0.045 0.000 2.217 154 K HA -0.096 4.225 4.320 0.002 0.000 0.202 154 K C 1.847 178.322 176.600 -0.209 0.000 1.051 154 K CA 0.578 56.880 56.287 0.025 0.000 0.952 154 K CB -0.312 32.285 32.500 0.161 0.000 0.736 154 K HN 0.117 nan 8.250 nan 0.000 0.453 155 F N 2.300 121.931 119.950 -0.532 0.000 2.098 155 F HA -0.094 4.434 4.527 0.002 0.000 0.294 155 F C 1.909 177.491 175.800 -0.363 0.000 1.107 155 F CA 0.693 58.204 58.000 -0.815 0.000 1.234 155 F CB -0.348 38.397 39.000 -0.426 0.000 1.002 155 F HN -0.214 nan 8.300 nan 0.000 0.472 156 I N 0.534 120.987 120.570 -0.194 0.000 2.226 156 I HA -0.313 3.859 4.170 0.002 0.000 0.245 156 I C 2.438 178.500 176.117 -0.091 0.000 1.100 156 I CA 1.490 62.649 61.300 -0.234 0.000 1.374 156 I CB -1.605 36.303 38.000 -0.152 0.000 1.057 156 I HN 0.339 nan 8.210 nan 0.000 0.413 157 Q N 0.924 120.694 119.800 -0.050 0.000 2.084 157 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 157 Q C 2.335 178.347 176.000 0.020 0.000 0.978 157 Q CA 2.209 58.010 55.803 -0.004 0.000 0.844 157 Q CB -0.011 28.736 28.738 0.015 0.000 0.898 157 Q HN 0.480 nan 8.270 nan 0.000 0.426 158 A N 0.580 123.416 122.820 0.027 0.000 1.933 158 A HA -0.249 4.072 4.320 0.002 0.000 0.218 158 A C 2.043 179.666 177.584 0.064 0.000 1.175 158 A CA 1.642 53.736 52.037 0.096 0.000 0.628 158 A CB -1.096 18.044 19.000 0.233 0.000 0.814 158 A HN 0.667 nan 8.150 nan 0.000 0.444 159 H N -0.058 118.961 119.070 -0.086 0.000 2.353 159 H HA -0.060 4.497 4.556 0.002 0.000 0.300 159 H C 2.218 177.498 175.328 -0.080 0.000 1.090 159 H CA 1.943 57.922 56.048 -0.116 0.000 1.327 159 H CB -0.035 29.575 29.762 -0.254 0.000 1.383 159 H HN 0.470 nan 8.280 nan 0.000 0.508 160 R N 0.176 120.691 120.500 0.024 0.000 2.093 160 R HA -0.046 4.295 4.340 0.002 0.000 0.224 160 R C 2.459 178.732 176.300 -0.045 0.000 1.101 160 R CA 1.122 57.215 56.100 -0.011 0.000 0.979 160 R CB 0.051 30.366 30.300 0.025 0.000 0.877 160 R HN 0.492 nan 8.270 nan 0.000 0.441 161 E N -0.249 119.938 120.200 -0.022 0.000 2.152 161 E HA -0.110 4.241 4.350 0.002 0.000 0.192 161 E C 1.409 177.992 176.600 -0.029 0.000 0.983 161 E CA 1.571 57.963 56.400 -0.013 0.000 0.818 161 E CB 0.165 29.873 29.700 0.012 0.000 0.758 161 E HN 0.365 nan 8.360 nan 0.000 0.467 162 T N -1.964 112.559 114.554 -0.051 0.000 3.122 162 T HA 0.042 4.394 4.350 0.002 0.000 0.250 162 T C 0.369 175.006 174.700 -0.105 0.000 1.067 162 T CA 0.272 62.338 62.100 -0.057 0.000 0.966 162 T CB 0.100 68.946 68.868 -0.036 0.000 1.002 162 T HN -0.028 nan 8.240 nan 0.000 0.542 163 D N 1.023 121.339 120.400 -0.140 0.000 2.751 163 D HA -0.161 4.480 4.640 0.002 0.000 0.233 163 D C 0.298 176.464 176.300 -0.223 0.000 1.149 163 D CA 0.658 54.564 54.000 -0.157 0.000 0.682 163 D CB -1.389 39.361 40.800 -0.084 0.000 1.068 163 D HN 0.921 nan 8.370 nan 0.000 0.429 164 A N -0.059 122.520 122.820 -0.402 0.000 2.386 164 A HA 0.289 4.610 4.320 0.002 0.000 0.248 164 A C 1.292 178.652 177.584 -0.374 0.000 1.082 164 A CA 0.257 52.056 52.037 -0.397 0.000 0.789 164 A CB 0.535 19.265 19.000 -0.451 0.000 1.025 164 A HN 0.255 nan 8.150 nan 0.000 0.490 165 D N 0.004 120.336 120.400 -0.113 0.000 2.262 165 D HA 0.205 4.846 4.640 0.002 0.000 0.212 165 D C 0.088 176.466 176.300 0.130 0.000 0.964 165 D CA 1.301 55.308 54.000 0.012 0.000 0.875 165 D CB 0.267 41.078 40.800 0.018 0.000 0.996 165 D HN 0.509 nan 8.370 nan 0.000 0.497 166 I N 0.090 120.723 120.570 0.105 0.000 2.692 166 I HA 0.161 4.332 4.170 0.002 0.000 0.293 166 I C -0.959 175.256 176.117 0.165 0.000 1.200 166 I CA -0.340 61.041 61.300 0.135 0.000 1.036 166 I CB 2.775 40.803 38.000 0.047 0.000 1.258 166 I HN -0.366 nan 8.210 nan 0.000 0.421 167 T N 4.715 119.400 114.554 0.218 0.000 2.848 167 T HA 0.539 4.890 4.350 0.002 0.000 0.285 167 T C -0.577 174.332 174.700 0.347 0.000 0.995 167 T CA -0.513 61.733 62.100 0.243 0.000 0.970 167 T CB 2.128 71.112 68.868 0.192 0.000 0.976 167 T HN 0.172 nan 8.240 nan 0.000 0.441 168 V N 2.543 122.687 119.914 0.384 0.000 2.417 168 V HA 0.703 4.824 4.120 0.002 0.000 0.291 168 V C 0.495 176.728 176.094 0.232 0.000 1.024 168 V CA -1.143 61.354 62.300 0.328 0.000 0.861 168 V CB 1.359 33.337 31.823 0.259 0.000 0.985 168 V HN 1.108 nan 8.190 nan 0.000 0.436 169 A N 4.013 126.807 122.820 -0.044 0.000 2.440 169 A HA 0.765 5.086 4.320 0.002 0.000 0.251 169 A C 0.363 177.772 177.584 -0.291 0.000 1.089 169 A CA 0.304 52.133 52.037 -0.346 0.000 0.779 169 A CB 0.323 18.848 19.000 -0.791 0.000 1.022 169 A HN 1.438 nan 8.150 nan 0.000 0.492 170 A N 2.584 125.258 122.820 -0.243 0.000 2.435 170 A HA 0.710 5.031 4.320 0.002 0.000 0.304 170 A C -0.932 176.474 177.584 -0.296 0.000 1.064 170 A CA -0.515 51.374 52.037 -0.246 0.000 0.727 170 A CB 1.303 20.234 19.000 -0.115 0.000 1.284 170 A HN 1.271 nan 8.150 nan 0.000 0.415 171 L N 2.177 123.188 121.223 -0.354 0.000 2.381 171 L HA 0.651 4.992 4.340 0.002 0.000 0.268 171 L C -2.910 173.806 176.870 -0.256 0.000 0.997 171 L CA -2.167 52.469 54.840 -0.339 0.000 0.818 171 L CB 2.069 43.799 42.059 -0.549 0.000 1.310 171 L HN 0.340 nan 8.230 nan 0.000 0.416 172 P HA 0.268 nan 4.420 nan 0.000 0.270 172 P C -0.764 176.468 177.300 -0.113 0.000 1.242 172 P CA 0.026 63.054 63.100 -0.120 0.000 0.768 172 P CB 0.648 32.285 31.700 -0.106 0.000 0.820 173 M N 3.780 123.344 119.600 -0.061 0.000 2.578 173 M HA 0.354 4.835 4.480 0.002 0.000 0.321 173 M C -0.775 175.596 176.300 0.118 0.000 1.182 173 M CA -0.904 54.365 55.300 -0.051 0.000 0.965 173 M CB 1.234 33.733 32.600 -0.168 0.000 1.694 173 M HN 0.171 nan 8.290 nan 0.000 0.461 174 D N 1.620 122.080 120.400 0.099 0.000 2.283 174 D HA 0.080 4.721 4.640 0.002 0.000 0.248 174 D C 0.441 176.911 176.300 0.283 0.000 1.072 174 D CA -0.255 53.838 54.000 0.154 0.000 0.929 174 D CB 0.525 41.379 40.800 0.090 0.000 1.182 174 D HN 0.819 nan 8.370 nan 0.000 0.433 175 E N 0.885 121.294 120.200 0.348 0.000 2.233 175 E HA -0.276 4.075 4.350 0.002 0.000 0.199 175 E C 0.872 177.601 176.600 0.214 0.000 1.004 175 E CA 1.213 57.906 56.400 0.488 0.000 0.819 175 E CB 0.186 30.077 29.700 0.319 0.000 0.738 175 E HN 0.446 nan 8.360 nan 0.000 0.478 176 K N 0.172 120.663 120.400 0.152 0.000 1.975 176 K HA -0.148 4.173 4.320 0.002 0.000 0.224 176 K C 2.138 178.805 176.600 0.111 0.000 1.038 176 K CA 1.653 58.005 56.287 0.109 0.000 1.009 176 K CB -0.374 32.186 32.500 0.099 0.000 0.750 176 K HN 0.040 nan 8.250 nan 0.000 0.445 177 R N 1.078 121.673 120.500 0.158 0.000 2.303 177 R HA -0.088 4.253 4.340 0.002 0.000 0.225 177 R C 2.266 178.772 176.300 0.343 0.000 1.114 177 R CA 0.621 56.897 56.100 0.294 0.000 1.007 177 R CB -0.602 29.970 30.300 0.453 0.000 0.861 177 R HN 0.353 nan 8.270 nan 0.000 0.471 178 A N 1.417 124.295 122.820 0.097 0.000 1.894 178 A HA -0.311 4.011 4.320 0.002 0.000 0.220 178 A C 2.249 179.785 177.584 -0.080 0.000 1.237 178 A CA 2.556 54.500 52.037 -0.155 0.000 0.660 178 A CB -1.390 17.229 19.000 -0.636 0.000 0.835 178 A HN 0.519 nan 8.150 nan 0.000 0.461 179 T N -2.980 111.519 114.554 -0.092 0.000 3.227 179 T HA 0.402 4.753 4.350 0.002 0.000 0.257 179 T C 1.145 175.803 174.700 -0.069 0.000 1.162 179 T CA 1.171 63.218 62.100 -0.087 0.000 1.051 179 T CB -0.164 68.658 68.868 -0.075 0.000 0.953 179 T HN 0.727 nan 8.240 nan 0.000 0.535 180 A N -0.026 122.751 122.820 -0.071 0.000 2.267 180 A HA 0.591 4.912 4.320 0.002 0.000 0.213 180 A C 0.053 177.298 177.584 -0.564 0.000 1.192 180 A CA -0.363 51.463 52.037 -0.352 0.000 0.851 180 A CB 0.009 18.689 19.000 -0.533 0.000 0.881 180 A HN 0.511 nan 8.150 nan 0.000 0.494 181 F N -1.398 118.523 119.950 -0.049 0.000 2.593 181 F HA 0.614 5.143 4.527 0.002 0.000 0.320 181 F C 0.823 176.555 175.800 -0.114 0.000 1.060 181 F CA -1.421 56.557 58.000 -0.036 0.000 0.940 181 F CB 0.930 39.912 39.000 -0.031 0.000 1.268 181 F HN -0.014 nan 8.300 nan 0.000 0.475 182 G N 2.014 110.873 108.800 0.099 0.000 2.378 182 G HA2 0.496 4.457 3.960 0.002 0.000 0.255 182 G HA3 0.496 4.457 3.960 0.002 0.000 0.255 182 G C -0.761 173.953 174.900 -0.309 0.000 1.270 182 G CA -0.389 44.611 45.100 -0.168 0.000 0.876 182 G HN 0.525 nan 8.290 nan 0.000 0.521 183 L N 2.132 123.090 121.223 -0.442 0.000 2.334 183 L HA 0.746 5.087 4.340 0.002 0.000 0.270 183 L C 0.571 177.210 176.870 -0.386 0.000 1.018 183 L CA -0.885 53.763 54.840 -0.319 0.000 0.811 183 L CB 1.959 43.880 42.059 -0.230 0.000 1.271 183 L HN 0.645 nan 8.230 nan 0.000 0.443 184 M N 0.189 119.707 119.600 -0.137 0.000 2.664 184 M HA 0.614 5.095 4.480 0.002 0.000 0.279 184 M C -1.876 174.448 176.300 0.039 0.000 1.275 184 M CA -1.013 54.274 55.300 -0.022 0.000 0.829 184 M CB 2.872 35.549 32.600 0.128 0.000 1.727 184 M HN 0.326 nan 8.290 nan 0.000 0.459 185 K N 2.219 122.658 120.400 0.065 0.000 2.443 185 K HA 0.709 5.030 4.320 0.002 0.000 0.252 185 K C -1.125 175.512 176.600 0.061 0.000 0.933 185 K CA -0.805 55.514 56.287 0.053 0.000 0.792 185 K CB 2.701 35.229 32.500 0.046 0.000 1.185 185 K HN 0.711 nan 8.250 nan 0.000 0.425 186 I N -0.696 119.900 120.570 0.044 0.000 3.002 186 I HA 0.508 4.679 4.170 0.002 0.000 0.310 186 I C -0.524 175.610 176.117 0.028 0.000 1.087 186 I CA -0.955 60.371 61.300 0.044 0.000 1.017 186 I CB 1.474 39.500 38.000 0.043 0.000 1.226 186 I HN 0.632 nan 8.210 nan 0.000 0.443 187 D N 2.426 122.843 120.400 0.028 0.000 2.478 187 D HA 0.083 4.724 4.640 0.002 0.000 0.269 187 D C 0.817 177.126 176.300 0.014 0.000 1.232 187 D CA -0.130 53.882 54.000 0.019 0.000 1.059 187 D CB 0.298 41.110 40.800 0.020 0.000 1.104 187 D HN 0.741 nan 8.370 nan 0.000 0.566 188 E N -0.862 119.343 120.200 0.009 0.000 2.401 188 E HA -0.220 4.131 4.350 0.002 0.000 0.199 188 E C 0.680 177.286 176.600 0.009 0.000 1.023 188 E CA 0.972 57.376 56.400 0.005 0.000 0.859 188 E CB -0.123 29.578 29.700 0.003 0.000 0.780 188 E HN 0.361 nan 8.360 nan 0.000 0.523 189 E N -0.182 120.027 120.200 0.015 0.000 2.447 189 E HA 0.151 4.503 4.350 0.002 0.000 0.195 189 E C 1.086 177.704 176.600 0.030 0.000 1.028 189 E CA 0.779 57.191 56.400 0.020 0.000 0.876 189 E CB 0.836 30.547 29.700 0.019 0.000 0.885 189 E HN 0.464 nan 8.360 nan 0.000 0.500 190 G N 1.367 110.185 108.800 0.030 0.000 2.157 190 G HA2 -0.360 3.602 3.960 0.002 0.000 0.239 190 G HA3 -0.360 3.602 3.960 0.002 0.000 0.239 190 G C 0.342 175.276 174.900 0.057 0.000 0.982 190 G CA 0.154 45.279 45.100 0.042 0.000 0.650 190 G HN 0.251 nan 8.290 nan 0.000 0.527 191 R N 0.525 121.054 120.500 0.047 0.000 2.442 191 R HA 0.503 4.844 4.340 0.002 0.000 0.291 191 R C 0.636 176.974 176.300 0.063 0.000 1.069 191 R CA -0.463 55.667 56.100 0.050 0.000 1.022 191 R CB 0.091 30.412 30.300 0.035 0.000 0.976 191 R HN 0.271 nan 8.270 nan 0.000 0.443 192 I N 6.493 127.112 120.570 0.081 0.000 2.436 192 I HA -0.023 4.148 4.170 0.002 0.000 0.289 192 I C 0.806 176.979 176.117 0.094 0.000 1.083 192 I CA -0.144 61.220 61.300 0.108 0.000 1.372 192 I CB 0.962 39.055 38.000 0.154 0.000 1.408 192 I HN 0.699 nan 8.210 nan 0.000 0.516 193 I N 4.623 125.246 120.570 0.089 0.000 3.708 193 I HA 0.213 4.384 4.170 0.002 0.000 0.302 193 I C 0.573 176.745 176.117 0.091 0.000 1.255 193 I CA 0.814 62.159 61.300 0.075 0.000 1.362 193 I CB -0.259 37.774 38.000 0.055 0.000 1.100 193 I HN 0.583 nan 8.210 nan 0.000 0.434 194 E N 0.191 120.460 120.200 0.115 0.000 2.287 194 E HA 0.295 4.646 4.350 0.002 0.000 0.274 194 E C -1.702 175.002 176.600 0.173 0.000 0.896 194 E CA -0.400 56.075 56.400 0.124 0.000 0.788 194 E CB 2.860 32.606 29.700 0.076 0.000 1.244 194 E HN -0.126 nan 8.360 nan 0.000 0.408 195 F N 2.241 122.212 119.950 0.036 0.000 2.467 195 F HA 0.664 5.192 4.527 0.002 0.000 0.336 195 F C -0.979 174.840 175.800 0.032 0.000 1.123 195 F CA -0.556 57.467 58.000 0.037 0.000 0.964 195 F CB 1.459 40.481 39.000 0.036 0.000 1.136 195 F HN 0.471 nan 8.300 nan 0.000 0.447 196 A N 5.237 127.807 122.820 -0.417 0.000 2.457 196 A HA 0.451 4.772 4.320 0.002 0.000 0.283 196 A C -0.894 176.497 177.584 -0.322 0.000 1.166 196 A CA -0.685 51.219 52.037 -0.223 0.000 0.740 196 A CB 0.591 19.520 19.000 -0.119 0.000 1.181 196 A HN 0.584 nan 8.150 nan 0.000 0.446 197 E N 1.985 122.089 120.200 -0.159 0.000 2.366 197 E HA 0.058 4.409 4.350 0.002 0.000 0.266 197 E C 0.006 176.558 176.600 -0.079 0.000 1.015 197 E CA 0.157 56.501 56.400 -0.093 0.000 0.906 197 E CB 0.387 30.123 29.700 0.061 0.000 0.979 197 E HN 0.615 nan 8.360 nan 0.000 0.443 198 K N 1.854 122.203 120.400 -0.085 0.000 3.273 198 K HA -0.199 4.122 4.320 0.002 0.000 0.262 198 K C -1.923 174.630 176.600 -0.079 0.000 0.850 198 K CA 0.206 56.446 56.287 -0.078 0.000 0.626 198 K CB -1.305 31.161 32.500 -0.057 0.000 1.488 198 K HN 0.440 nan 8.250 nan 0.000 0.469 199 P HA -0.085 nan 4.420 nan 0.000 0.272 199 P C -0.161 177.102 177.300 -0.061 0.000 1.243 199 P CA 0.526 63.585 63.100 -0.068 0.000 0.803 199 P CB 0.645 32.301 31.700 -0.072 0.000 0.974 200 Q N -1.764 118.018 119.800 -0.031 0.000 2.648 200 Q HA 0.474 4.816 4.340 0.002 0.000 0.300 200 Q C 0.519 176.522 176.000 0.004 0.000 0.954 200 Q CA -0.425 55.368 55.803 -0.016 0.000 0.757 200 Q CB 1.401 30.131 28.738 -0.014 0.000 1.482 200 Q HN 0.711 nan 8.270 nan 0.000 0.437 201 G N 1.312 110.120 108.800 0.013 0.000 2.665 201 G HA2 -0.454 3.507 3.960 0.002 0.000 0.326 201 G HA3 -0.454 3.507 3.960 0.002 0.000 0.326 201 G C 0.804 175.722 174.900 0.030 0.000 1.231 201 G CA 1.278 46.390 45.100 0.020 0.000 0.992 201 G HN 0.701 nan 8.290 nan 0.000 0.549 202 E N 0.315 120.530 120.200 0.025 0.000 2.152 202 E HA -0.019 4.332 4.350 0.002 0.000 0.192 202 E C 2.486 179.107 176.600 0.035 0.000 0.983 202 E CA 2.125 58.542 56.400 0.029 0.000 0.818 202 E CB -0.369 29.344 29.700 0.022 0.000 0.758 202 E HN 0.663 nan 8.360 nan 0.000 0.467 203 Q N -0.298 119.519 119.800 0.028 0.000 2.245 203 Q HA 0.010 4.351 4.340 0.002 0.000 0.201 203 Q C 2.124 178.151 176.000 0.044 0.000 0.955 203 Q CA 0.655 56.475 55.803 0.029 0.000 0.870 203 Q CB -0.061 28.685 28.738 0.013 0.000 0.945 203 Q HN 0.418 nan 8.270 nan 0.000 0.461 204 L N 0.382 121.630 121.223 0.042 0.000 2.201 204 L HA -0.185 4.156 4.340 0.002 0.000 0.212 204 L C 1.607 178.600 176.870 0.205 0.000 1.105 204 L CA 1.114 55.989 54.840 0.059 0.000 0.775 204 L CB 0.116 42.190 42.059 0.024 0.000 0.913 204 L HN 0.301 nan 8.230 nan 0.000 0.440 205 Q N -0.702 119.182 119.800 0.140 0.000 2.250 205 Q HA 0.086 4.427 4.340 0.002 0.000 0.200 205 Q C 2.042 178.099 176.000 0.094 0.000 0.941 205 Q CA 1.350 57.228 55.803 0.125 0.000 0.872 205 Q CB -0.066 28.713 28.738 0.070 0.000 0.965 205 Q HN 0.497 nan 8.270 nan 0.000 0.480 206 A N -0.503 122.364 122.820 0.079 0.000 2.167 206 A HA -0.032 4.289 4.320 0.002 0.000 0.214 206 A C 1.572 179.198 177.584 0.070 0.000 1.151 206 A CA 0.804 52.874 52.037 0.055 0.000 0.735 206 A CB -0.142 18.882 19.000 0.040 0.000 0.802 206 A HN 0.207 nan 8.150 nan 0.000 0.467 207 M N -0.036 119.642 119.600 0.129 0.000 2.486 207 M HA 0.122 4.604 4.480 0.002 0.000 0.264 207 M C 0.336 176.745 176.300 0.181 0.000 1.125 207 M CA 0.485 55.876 55.300 0.152 0.000 1.144 207 M CB -0.752 31.941 32.600 0.155 0.000 1.353 207 M HN 0.199 nan 8.290 nan 0.000 0.466 208 K N 1.227 121.726 120.400 0.165 0.000 2.511 208 K HA 0.047 4.369 4.320 0.002 0.000 0.277 208 K C -0.229 176.269 176.600 -0.171 0.000 1.025 208 K CA 0.230 56.349 56.287 -0.279 0.000 1.112 208 K CB 0.624 32.887 32.500 -0.394 0.000 0.859 208 K HN -0.013 nan 8.250 nan 0.000 0.485 209 V N 2.102 121.895 119.914 -0.202 0.000 3.102 209 V HA 0.113 4.234 4.120 0.002 0.000 0.312 209 V C -1.212 174.801 176.094 -0.135 0.000 1.135 209 V CA -0.933 61.299 62.300 -0.113 0.000 1.022 209 V CB 2.315 34.111 31.823 -0.045 0.000 1.056 209 V HN 0.824 nan 8.190 nan 0.000 0.436 210 D N 2.086 122.431 120.400 -0.092 0.000 2.346 210 D HA 0.166 4.807 4.640 0.002 0.000 0.260 210 D C 0.532 176.785 176.300 -0.078 0.000 1.252 210 D CA 0.407 54.355 54.000 -0.085 0.000 0.895 210 D CB 0.844 41.607 40.800 -0.061 0.000 1.097 210 D HN 0.719 nan 8.370 nan 0.000 0.489 211 T N 0.702 115.202 114.554 -0.090 0.000 3.540 211 T HA 0.230 4.581 4.350 0.002 0.000 0.269 211 T C 0.977 175.636 174.700 -0.069 0.000 1.481 211 T CA -0.162 61.891 62.100 -0.079 0.000 1.224 211 T CB 0.027 68.843 68.868 -0.088 0.000 1.192 211 T HN 0.374 nan 8.240 nan 0.000 0.756 212 T N -1.922 112.597 114.554 -0.060 0.000 3.048 212 T HA 0.235 4.586 4.350 0.002 0.000 0.254 212 T C 1.742 176.413 174.700 -0.047 0.000 0.942 212 T CA -0.301 61.768 62.100 -0.052 0.000 0.931 212 T CB -0.110 68.731 68.868 -0.046 0.000 1.220 212 T HN 0.267 nan 8.240 nan 0.000 0.503 213 I N 3.374 123.918 120.570 -0.045 0.000 2.423 213 I HA -0.022 4.149 4.170 0.002 0.000 0.254 213 I C 1.653 177.744 176.117 -0.043 0.000 1.151 213 I CA 1.142 62.419 61.300 -0.038 0.000 1.421 213 I CB -0.946 37.034 38.000 -0.032 0.000 1.079 213 I HN 0.414 nan 8.210 nan 0.000 0.431 214 L N -1.233 119.957 121.223 -0.055 0.000 2.783 214 L HA 0.505 4.846 4.340 0.002 0.000 0.236 214 L C 1.152 177.977 176.870 -0.075 0.000 1.225 214 L CA 0.627 55.426 54.840 -0.069 0.000 1.026 214 L CB -1.001 41.007 42.059 -0.085 0.000 1.314 214 L HN 0.363 nan 8.230 nan 0.000 0.489 215 G N 0.335 109.098 108.800 -0.060 0.000 2.527 215 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 215 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 215 G C 0.347 175.213 174.900 -0.057 0.000 1.177 215 G CA 0.174 45.239 45.100 -0.058 0.000 0.695 215 G HN 0.384 nan 8.290 nan 0.000 0.517 216 L N 2.399 123.583 121.223 -0.065 0.000 2.510 216 L HA 0.275 4.616 4.340 0.002 0.000 0.300 216 L C 0.786 177.625 176.870 -0.051 0.000 1.283 216 L CA 0.970 55.774 54.840 -0.061 0.000 0.834 216 L CB 0.227 42.246 42.059 -0.067 0.000 1.085 216 L HN 0.715 nan 8.230 nan 0.000 0.545 217 D N 0.691 121.064 120.400 -0.046 0.000 2.299 217 D HA 0.078 4.719 4.640 0.002 0.000 0.243 217 D C 0.222 176.498 176.300 -0.040 0.000 0.982 217 D CA -0.578 53.398 54.000 -0.039 0.000 0.924 217 D CB 1.174 41.954 40.800 -0.033 0.000 1.238 217 D HN 0.504 nan 8.370 nan 0.000 0.484 218 D N 1.112 121.489 120.400 -0.038 0.000 2.192 218 D HA -0.242 4.399 4.640 0.002 0.000 0.189 218 D C 1.657 177.935 176.300 -0.037 0.000 1.007 218 D CA 1.753 55.730 54.000 -0.038 0.000 0.859 218 D CB 0.144 40.925 40.800 -0.032 0.000 0.936 218 D HN 0.516 nan 8.370 nan 0.000 0.447 219 K N 0.466 120.847 120.400 -0.031 0.000 1.988 219 K HA -0.164 4.157 4.320 0.002 0.000 0.221 219 K C 2.263 178.845 176.600 -0.030 0.000 1.053 219 K CA 1.178 57.449 56.287 -0.027 0.000 0.959 219 K CB -0.223 32.264 32.500 -0.022 0.000 0.728 219 K HN 0.037 nan 8.250 nan 0.000 0.447 220 R N -0.044 120.437 120.500 -0.032 0.000 2.299 220 R HA 0.092 4.433 4.340 0.002 0.000 0.197 220 R C 2.030 178.302 176.300 -0.047 0.000 0.971 220 R CA 0.447 56.526 56.100 -0.034 0.000 1.030 220 R CB 0.120 30.401 30.300 -0.031 0.000 0.932 220 R HN 0.251 nan 8.270 nan 0.000 0.477 221 A N 0.811 123.599 122.820 -0.053 0.000 2.066 221 A HA -0.118 4.203 4.320 0.002 0.000 0.218 221 A C 1.954 179.490 177.584 -0.080 0.000 1.157 221 A CA 0.950 52.946 52.037 -0.067 0.000 0.670 221 A CB -0.092 18.870 19.000 -0.063 0.000 0.804 221 A HN 0.121 nan 8.150 nan 0.000 0.453 222 K N -0.637 119.724 120.400 -0.066 0.000 2.186 222 K HA -0.046 4.275 4.320 0.002 0.000 0.202 222 K C 1.900 178.461 176.600 -0.065 0.000 1.052 222 K CA 0.886 57.131 56.287 -0.070 0.000 0.965 222 K CB -0.021 32.449 32.500 -0.050 0.000 0.746 222 K HN 0.370 nan 8.250 nan 0.000 0.457 223 E N 0.451 120.624 120.200 -0.045 0.000 2.112 223 E HA -0.041 4.310 4.350 0.002 0.000 0.190 223 E C 0.121 176.709 176.600 -0.020 0.000 0.979 223 E CA 0.770 57.156 56.400 -0.024 0.000 0.814 223 E CB 0.296 29.990 29.700 -0.010 0.000 0.762 223 E HN 0.279 nan 8.360 nan 0.000 0.460 224 M N 2.141 121.718 119.600 -0.039 0.000 2.325 224 M HA 0.217 4.698 4.480 0.002 0.000 0.305 224 M C -2.197 174.043 176.300 -0.100 0.000 1.047 224 M CA -1.511 53.773 55.300 -0.026 0.000 0.981 224 M CB 1.868 34.455 32.600 -0.023 0.000 1.307 224 M HN -0.215 nan 8.290 nan 0.000 0.418 225 P HA 0.249 nan 4.420 nan 0.000 0.236 225 P C -1.031 175.856 177.300 -0.689 0.000 1.749 225 P CA 0.185 63.014 63.100 -0.453 0.000 0.994 225 P CB -0.277 31.088 31.700 -0.557 0.000 1.599 226 F N -0.402 119.508 119.950 -0.067 0.000 2.613 226 F HA 0.454 4.982 4.527 0.002 0.000 0.310 226 F C 0.274 176.010 175.800 -0.108 0.000 1.085 226 F CA -1.150 56.803 58.000 -0.079 0.000 0.945 226 F CB 1.573 40.526 39.000 -0.078 0.000 1.298 226 F HN -0.299 nan 8.300 nan 0.000 0.455 227 I N 2.345 122.989 120.570 0.124 0.000 2.355 227 I HA 0.659 4.830 4.170 0.002 0.000 0.288 227 I C -0.478 175.610 176.117 -0.049 0.000 0.999 227 I CA -0.653 60.644 61.300 -0.005 0.000 1.163 227 I CB 1.301 39.299 38.000 -0.005 0.000 1.316 227 I HN 0.655 nan 8.210 nan 0.000 0.454 228 A N 4.455 127.188 122.820 -0.146 0.000 2.337 228 A HA 0.627 4.948 4.320 0.002 0.000 0.329 228 A C -0.100 177.357 177.584 -0.212 0.000 1.146 228 A CA -0.515 51.402 52.037 -0.201 0.000 0.800 228 A CB 1.566 20.336 19.000 -0.383 0.000 1.220 228 A HN 0.616 nan 8.150 nan 0.000 0.472 229 S N 1.657 117.308 115.700 -0.082 0.000 2.549 229 S HA 0.266 4.737 4.470 0.002 0.000 0.279 229 S C 0.821 175.277 174.600 -0.241 0.000 1.321 229 S CA -0.215 57.953 58.200 -0.054 0.000 1.054 229 S CB -0.071 63.264 63.200 0.226 0.000 0.899 229 S HN 0.570 nan 8.310 nan 0.000 0.497 230 M N 4.095 123.399 119.600 -0.493 0.000 2.494 230 M HA 0.218 4.699 4.480 0.002 0.000 0.232 230 M C 1.550 177.587 176.300 -0.439 0.000 1.137 230 M CA 0.517 55.321 55.300 -0.826 0.000 1.012 230 M CB -0.148 31.691 32.600 -1.268 0.000 1.567 230 M HN 1.019 nan 8.290 nan 0.000 0.486 231 G N 2.599 111.205 108.800 -0.323 0.000 2.168 231 G HA2 -0.252 3.709 3.960 0.002 0.000 0.257 231 G HA3 -0.252 3.709 3.960 0.002 0.000 0.257 231 G C 0.094 174.610 174.900 -0.641 0.000 0.997 231 G CA 0.589 45.521 45.100 -0.280 0.000 0.708 231 G HN 0.644 nan 8.290 nan 0.000 0.520 232 I N -2.989 117.043 120.570 -0.897 0.000 2.569 232 I HA 0.898 5.069 4.170 0.002 0.000 0.296 232 I C -0.439 175.253 176.117 -0.708 0.000 1.028 232 I CA -1.794 59.101 61.300 -0.674 0.000 1.082 232 I CB 1.758 39.562 38.000 -0.327 0.000 1.264 232 I HN -0.038 nan 8.210 nan 0.000 0.429 233 Y N 3.100 123.427 120.300 0.044 0.000 2.588 233 Y HA 0.694 5.245 4.550 0.002 0.000 0.343 233 Y C -0.600 175.174 175.900 -0.209 0.000 1.065 233 Y CA -1.318 56.809 58.100 0.045 0.000 1.038 233 Y CB 1.733 40.108 38.460 -0.142 0.000 1.297 233 Y HN 0.314 nan 8.280 nan 0.000 0.467 234 V N 3.712 123.434 119.914 -0.320 0.000 2.417 234 V HA 0.529 4.651 4.120 0.002 0.000 0.291 234 V C -0.458 175.393 176.094 -0.405 0.000 1.024 234 V CA -0.657 61.261 62.300 -0.638 0.000 0.861 234 V CB 1.320 32.444 31.823 -1.164 0.000 0.985 234 V HN 0.581 nan 8.190 nan 0.000 0.436 235 I N 3.000 123.380 120.570 -0.317 0.000 2.534 235 I HA 0.326 4.497 4.170 0.002 0.000 0.288 235 I C 0.168 176.205 176.117 -0.133 0.000 1.077 235 I CA -0.393 60.835 61.300 -0.120 0.000 1.051 235 I CB 2.380 40.365 38.000 -0.025 0.000 1.234 235 I HN 0.487 nan 8.210 nan 0.000 0.425 236 S N 4.998 120.689 115.700 -0.015 0.000 2.537 236 S HA 0.005 4.476 4.470 0.002 0.000 0.286 236 S C 1.236 175.771 174.600 -0.107 0.000 1.299 236 S CA -0.233 57.942 58.200 -0.042 0.000 1.067 236 S CB 0.990 64.231 63.200 0.069 0.000 0.864 236 S HN 0.678 nan 8.310 nan 0.000 0.494 237 K N 2.574 122.806 120.400 -0.281 0.000 2.032 237 K HA -0.268 4.053 4.320 0.002 0.000 0.218 237 K C 1.049 177.637 176.600 -0.020 0.000 1.054 237 K CA 2.169 58.248 56.287 -0.346 0.000 0.941 237 K CB -0.136 32.158 32.500 -0.343 0.000 0.720 237 K HN 0.607 nan 8.250 nan 0.000 0.449 238 D N -0.048 120.351 120.400 -0.002 0.000 2.144 238 D HA -0.122 4.519 4.640 0.002 0.000 0.200 238 D C 2.027 178.374 176.300 0.078 0.000 0.978 238 D CA 1.157 55.187 54.000 0.050 0.000 0.833 238 D CB -0.135 40.683 40.800 0.031 0.000 0.961 238 D HN 0.100 nan 8.370 nan 0.000 0.470 239 V N 1.381 121.336 119.914 0.068 0.000 2.332 239 V HA -0.286 3.835 4.120 0.002 0.000 0.248 239 V C 2.456 178.633 176.094 0.139 0.000 1.055 239 V CA 1.482 63.837 62.300 0.091 0.000 1.038 239 V CB -0.445 31.427 31.823 0.081 0.000 0.651 239 V HN 0.137 nan 8.190 nan 0.000 0.450 240 M N -0.115 119.596 119.600 0.184 0.000 2.086 240 M HA -0.149 4.332 4.480 0.002 0.000 0.261 240 M C 1.905 178.346 176.300 0.235 0.000 1.067 240 M CA 1.957 57.418 55.300 0.268 0.000 1.116 240 M CB -0.624 32.251 32.600 0.458 0.000 1.348 240 M HN 0.290 nan 8.290 nan 0.000 0.407 241 L N 0.446 121.801 121.223 0.222 0.000 2.012 241 L HA -0.221 4.120 4.340 0.002 0.000 0.210 241 L C 2.092 179.036 176.870 0.123 0.000 1.073 241 L CA 2.349 57.293 54.840 0.173 0.000 0.748 241 L CB -1.365 40.788 42.059 0.157 0.000 0.891 241 L HN 0.648 nan 8.230 nan 0.000 0.431 242 N N -0.659 118.106 118.700 0.107 0.000 2.025 242 N HA -0.235 4.506 4.740 0.002 0.000 0.194 242 N C 2.005 177.568 175.510 0.088 0.000 1.044 242 N CA 1.974 55.069 53.050 0.075 0.000 0.851 242 N CB -0.164 38.362 38.487 0.066 0.000 1.036 242 N HN 0.432 nan 8.380 nan 0.000 0.422 243 L N 0.976 122.288 121.223 0.149 0.000 1.989 243 L HA -0.188 4.153 4.340 0.002 0.000 0.211 243 L C 2.500 179.504 176.870 0.222 0.000 1.071 243 L CA 1.088 56.075 54.840 0.245 0.000 0.749 243 L CB -0.490 41.724 42.059 0.258 0.000 0.890 243 L HN 0.309 nan 8.230 nan 0.000 0.431 244 L N -0.923 120.389 121.223 0.148 0.000 2.156 244 L HA -0.148 4.193 4.340 0.002 0.000 0.208 244 L C 2.764 179.671 176.870 0.062 0.000 1.095 244 L CA 0.995 55.887 54.840 0.086 0.000 0.770 244 L CB -0.444 41.658 42.059 0.072 0.000 0.914 244 L HN 0.335 nan 8.230 nan 0.000 0.439 245 R N -0.341 120.196 120.500 0.060 0.000 2.142 245 R HA -0.034 4.307 4.340 0.002 0.000 0.204 245 R C 1.402 177.701 176.300 -0.001 0.000 1.059 245 R CA 0.746 56.865 56.100 0.031 0.000 1.055 245 R CB 0.243 30.569 30.300 0.044 0.000 0.976 245 R HN 0.227 nan 8.270 nan 0.000 0.483 246 D N 0.713 121.107 120.400 -0.010 0.000 2.202 246 D HA -0.038 4.604 4.640 0.002 0.000 0.214 246 D C 1.625 177.839 176.300 -0.144 0.000 0.967 246 D CA 0.879 54.846 54.000 -0.055 0.000 0.871 246 D CB 0.246 41.022 40.800 -0.039 0.000 1.020 246 D HN 0.049 nan 8.370 nan 0.000 0.474 247 K N -0.067 120.205 120.400 -0.214 0.000 2.166 247 K HA 0.095 4.416 4.320 0.002 0.000 0.201 247 K C 0.607 176.634 176.600 -0.954 0.000 1.052 247 K CA 0.414 56.344 56.287 -0.594 0.000 0.969 247 K CB 0.128 32.229 32.500 -0.665 0.000 0.761 247 K HN 0.181 nan 8.250 nan 0.000 0.459 248 F N 1.392 121.328 119.950 -0.023 0.000 2.619 248 F HA 0.225 4.753 4.527 0.002 0.000 0.382 248 F C -1.726 174.044 175.800 -0.050 0.000 1.466 248 F CA -1.648 56.329 58.000 -0.039 0.000 1.137 248 F CB 1.114 40.082 39.000 -0.054 0.000 1.205 248 F HN -0.107 nan 8.300 nan 0.000 0.525 249 P HA -0.170 nan 4.420 nan 0.000 0.219 249 P C 1.449 178.758 177.300 0.016 0.000 1.144 249 P CA 1.598 64.708 63.100 0.017 0.000 0.806 249 P CB 0.281 31.974 31.700 -0.012 0.000 0.771 250 G N -0.995 107.826 108.800 0.035 0.000 3.088 250 G HA2 0.346 4.307 3.960 0.002 0.000 0.217 250 G HA3 0.346 4.307 3.960 0.002 0.000 0.217 250 G C 0.607 175.517 174.900 0.016 0.000 1.159 250 G CA 0.243 45.355 45.100 0.021 0.000 0.760 250 G HN 0.476 nan 8.290 nan 0.000 0.550 251 A N 0.488 123.323 122.820 0.025 0.000 2.425 251 A HA 0.453 4.774 4.320 0.002 0.000 0.249 251 A C 1.057 178.587 177.584 -0.090 0.000 1.084 251 A CA -0.325 51.691 52.037 -0.035 0.000 0.781 251 A CB 0.478 19.433 19.000 -0.076 0.000 1.019 251 A HN 0.225 nan 8.150 nan 0.000 0.490 252 N N 0.231 118.879 118.700 -0.087 0.000 2.454 252 N HA 0.025 4.766 4.740 0.002 0.000 0.177 252 N C -0.592 174.848 175.510 -0.116 0.000 1.049 252 N CA 0.411 53.410 53.050 -0.086 0.000 0.887 252 N CB 0.263 38.726 38.487 -0.040 0.000 1.095 252 N HN 0.779 nan 8.380 nan 0.000 0.446 253 D N -0.771 119.563 120.400 -0.110 0.000 2.256 253 D HA 0.292 4.933 4.640 0.002 0.000 0.246 253 D C 0.362 176.580 176.300 -0.138 0.000 1.042 253 D CA -0.607 53.351 54.000 -0.070 0.000 0.841 253 D CB 1.369 42.179 40.800 0.017 0.000 1.223 253 D HN -0.208 nan 8.370 nan 0.000 0.470 254 F N 1.561 121.483 119.950 -0.048 0.000 2.098 254 F HA 0.075 4.603 4.527 0.002 0.000 0.294 254 F C 2.413 178.130 175.800 -0.139 0.000 1.107 254 F CA 1.382 59.279 58.000 -0.172 0.000 1.234 254 F CB -0.225 38.601 39.000 -0.289 0.000 1.002 254 F HN 0.576 nan 8.300 nan 0.000 0.472 255 G N -0.532 108.422 108.800 0.256 0.000 2.491 255 G HA2 -0.336 3.625 3.960 0.002 0.000 0.218 255 G HA3 -0.336 3.625 3.960 0.002 0.000 0.218 255 G C 1.662 176.702 174.900 0.234 0.000 1.180 255 G CA 1.399 46.671 45.100 0.288 0.000 0.774 255 G HN 0.439 nan 8.290 nan 0.000 0.562 256 S N -0.926 114.865 115.700 0.152 0.000 2.548 256 S HA 0.267 4.738 4.470 0.002 0.000 0.215 256 S C 1.587 176.201 174.600 0.024 0.000 0.976 256 S CA 1.048 59.322 58.200 0.124 0.000 0.908 256 S CB 0.367 63.621 63.200 0.089 0.000 0.781 256 S HN 0.571 nan 8.310 nan 0.000 0.519 257 E N 0.217 120.375 120.200 -0.070 0.000 2.713 257 E HA 0.171 4.522 4.350 0.002 0.000 0.201 257 E C 1.667 178.037 176.600 -0.383 0.000 0.935 257 E CA 0.450 56.743 56.400 -0.178 0.000 1.273 257 E CB 0.177 29.789 29.700 -0.146 0.000 1.221 257 E HN 0.245 nan 8.360 nan 0.000 0.547 258 V N 2.502 122.194 119.914 -0.369 0.000 2.307 258 V HA -0.213 3.908 4.120 0.002 0.000 0.245 258 V C 2.279 178.116 176.094 -0.427 0.000 1.045 258 V CA 1.221 63.238 62.300 -0.471 0.000 1.024 258 V CB -0.399 31.258 31.823 -0.277 0.000 0.651 258 V HN 0.256 nan 8.190 nan 0.000 0.449 259 I N 0.294 120.657 120.570 -0.345 0.000 2.163 259 I HA -0.129 4.042 4.170 0.002 0.000 0.243 259 I C 0.176 176.026 176.117 -0.446 0.000 1.085 259 I CA 1.881 62.913 61.300 -0.447 0.000 1.347 259 I CB -2.830 34.737 38.000 -0.722 0.000 1.044 259 I HN 0.338 nan 8.210 nan 0.000 0.408 260 P HA -0.080 nan 4.420 nan 0.000 0.215 260 P C 1.823 179.010 177.300 -0.188 0.000 1.157 260 P CA 1.760 64.766 63.100 -0.156 0.000 0.863 260 P CB -0.257 31.436 31.700 -0.012 0.000 0.787 261 G N 0.365 108.920 108.800 -0.408 0.000 2.491 261 G HA2 -0.332 3.629 3.960 0.002 0.000 0.218 261 G HA3 -0.332 3.629 3.960 0.002 0.000 0.218 261 G C 1.699 176.496 174.900 -0.172 0.000 1.180 261 G CA 1.339 46.089 45.100 -0.583 0.000 0.774 261 G HN 0.323 nan 8.290 nan 0.000 0.562 262 A N 0.692 123.372 122.820 -0.233 0.000 1.892 262 A HA -0.148 4.174 4.320 0.002 0.000 0.218 262 A C 2.692 180.290 177.584 0.024 0.000 1.188 262 A CA 3.360 55.395 52.037 -0.003 0.000 0.631 262 A CB -1.354 17.612 19.000 -0.056 0.000 0.822 262 A HN 0.641 nan 8.150 nan 0.000 0.447 263 T N -1.387 113.151 114.554 -0.026 0.000 2.746 263 T HA -0.186 4.165 4.350 0.002 0.000 0.267 263 T C 2.078 176.808 174.700 0.049 0.000 1.039 263 T CA 2.116 64.224 62.100 0.014 0.000 1.142 263 T CB -1.064 67.814 68.868 0.017 0.000 0.866 263 T HN 0.828 nan 8.240 nan 0.000 0.444 264 S N 2.028 117.764 115.700 0.060 0.000 2.419 264 S HA 0.033 4.504 4.470 0.002 0.000 0.235 264 S C 1.879 176.535 174.600 0.093 0.000 1.019 264 S CA 0.738 58.986 58.200 0.081 0.000 0.982 264 S CB -1.001 62.256 63.200 0.096 0.000 0.789 264 S HN 0.557 nan 8.310 nan 0.000 0.490 265 L N 1.260 122.555 121.223 0.119 0.000 2.627 265 L HA 0.275 4.616 4.340 0.002 0.000 0.233 265 L C 1.735 178.646 176.870 0.068 0.000 1.144 265 L CA 0.268 55.171 54.840 0.105 0.000 0.892 265 L CB -0.851 41.296 42.059 0.147 0.000 1.039 265 L HN 0.602 nan 8.230 nan 0.000 0.442 266 G N 0.282 109.117 108.800 0.059 0.000 2.198 266 G HA2 -0.326 3.635 3.960 0.002 0.000 0.260 266 G HA3 -0.326 3.635 3.960 0.002 0.000 0.260 266 G C 0.318 175.240 174.900 0.037 0.000 1.025 266 G CA 0.146 45.272 45.100 0.043 0.000 0.769 266 G HN 0.280 nan 8.290 nan 0.000 0.507 267 M N -0.480 119.145 119.600 0.043 0.000 2.202 267 M HA 0.305 4.786 4.480 0.002 0.000 0.316 267 M C 1.248 177.561 176.300 0.021 0.000 1.138 267 M CA -0.216 55.104 55.300 0.034 0.000 1.151 267 M CB 0.486 33.113 32.600 0.046 0.000 1.422 267 M HN 0.123 nan 8.290 nan 0.000 0.471 268 R N 1.393 121.898 120.500 0.008 0.000 2.441 268 R HA 0.243 4.584 4.340 0.002 0.000 0.300 268 R C -1.305 174.995 176.300 0.000 0.000 1.284 268 R CA -0.208 55.889 56.100 -0.004 0.000 1.069 268 R CB -0.703 29.579 30.300 -0.031 0.000 1.087 268 R HN 0.352 nan 8.270 nan 0.000 0.519 269 V N 3.656 123.581 119.914 0.017 0.000 2.318 269 V HA 0.096 4.217 4.120 0.002 0.000 0.271 269 V C 0.157 176.284 176.094 0.056 0.000 1.030 269 V CA -0.632 61.687 62.300 0.032 0.000 0.844 269 V CB 1.156 32.988 31.823 0.015 0.000 1.015 269 V HN 0.539 nan 8.190 nan 0.000 0.460 270 Q N 3.436 123.279 119.800 0.072 0.000 2.222 270 Q HA 0.758 5.099 4.340 0.002 0.000 0.252 270 Q C -0.309 175.788 176.000 0.161 0.000 0.926 270 Q CA -0.192 55.670 55.803 0.098 0.000 0.899 270 Q CB 1.854 30.637 28.738 0.075 0.000 1.250 270 Q HN 0.887 nan 8.270 nan 0.000 0.441 271 A N 3.128 126.042 122.820 0.156 0.000 2.330 271 A HA 0.547 4.868 4.320 0.002 0.000 0.327 271 A C -1.867 175.844 177.584 0.212 0.000 1.155 271 A CA -0.461 51.677 52.037 0.168 0.000 0.803 271 A CB 0.584 19.645 19.000 0.102 0.000 1.208 271 A HN 0.717 nan 8.150 nan 0.000 0.477 272 Y N 3.387 123.753 120.300 0.109 0.000 2.376 272 Y HA 0.490 5.041 4.550 0.002 0.000 0.326 272 Y C -0.599 175.293 175.900 -0.014 0.000 0.970 272 Y CA -1.367 56.792 58.100 0.098 0.000 1.248 272 Y CB 1.262 39.873 38.460 0.251 0.000 1.117 272 Y HN 0.685 nan 8.280 nan 0.000 0.476 273 L N 8.157 129.058 121.223 -0.538 0.000 2.500 273 L HA 0.219 4.560 4.340 0.002 0.000 0.272 273 L C -1.410 175.098 176.870 -0.604 0.000 1.149 273 L CA 0.179 54.742 54.840 -0.460 0.000 0.897 273 L CB -0.312 41.562 42.059 -0.308 0.000 1.178 273 L HN 0.679 nan 8.230 nan 0.000 0.473 274 Y N 4.252 124.247 120.300 -0.510 0.000 2.342 274 Y HA 0.364 4.915 4.550 0.002 0.000 0.334 274 Y C -0.072 175.669 175.900 -0.265 0.000 1.067 274 Y CA -0.397 57.473 58.100 -0.382 0.000 1.128 274 Y CB 1.424 39.671 38.460 -0.354 0.000 1.200 274 Y HN 0.817 nan 8.280 nan 0.000 0.464 275 D N 3.690 123.617 120.400 -0.787 0.000 2.804 275 D HA 0.311 4.952 4.640 0.002 0.000 0.308 275 D C -0.085 175.859 176.300 -0.593 0.000 1.371 275 D CA 0.083 53.748 54.000 -0.558 0.000 0.823 275 D CB -0.064 40.544 40.800 -0.321 0.000 1.126 275 D HN 0.762 nan 8.370 nan 0.000 0.467 276 G N -0.712 107.481 108.800 -1.012 0.000 3.175 276 G HA2 0.301 4.262 3.960 0.002 0.000 0.255 276 G HA3 0.301 4.262 3.960 0.002 0.000 0.255 276 G C -1.281 173.632 174.900 0.022 0.000 1.352 276 G CA -0.857 43.996 45.100 -0.410 0.000 1.037 276 G HN 0.173 nan 8.290 nan 0.000 0.556 277 Y N -0.698 119.694 120.300 0.154 0.000 2.425 277 Y HA 0.432 4.983 4.550 0.002 0.000 0.331 277 Y C -0.872 175.303 175.900 0.459 0.000 1.157 277 Y CA -0.418 57.836 58.100 0.256 0.000 1.372 277 Y CB 0.838 39.443 38.460 0.242 0.000 1.253 277 Y HN 0.479 nan 8.280 nan 0.000 0.536 278 W N 7.887 128.929 121.300 -0.430 0.000 3.268 278 W HA 0.393 5.055 4.660 0.002 0.000 0.330 278 W C -1.966 174.237 176.519 -0.526 0.000 1.074 278 W CA -0.548 56.584 57.345 -0.356 0.000 1.263 278 W CB 0.925 30.264 29.460 -0.201 0.000 1.250 278 W HN 0.442 nan 8.180 nan 0.000 0.425 279 E N 3.599 123.260 120.200 -0.898 0.000 2.234 279 E HA 0.153 4.504 4.350 0.002 0.000 0.266 279 E C -1.183 175.017 176.600 -0.667 0.000 0.877 279 E CA -0.752 55.228 56.400 -0.700 0.000 0.758 279 E CB 2.132 31.562 29.700 -0.450 0.000 1.170 279 E HN 0.539 nan 8.360 nan 0.000 0.415 280 D N 2.226 122.303 120.400 -0.538 0.000 2.351 280 D HA 0.159 4.800 4.640 0.002 0.000 0.251 280 D C 0.622 176.793 176.300 -0.214 0.000 1.137 280 D CA -0.177 53.608 54.000 -0.358 0.000 0.879 280 D CB 0.459 41.149 40.800 -0.184 0.000 1.181 280 D HN 0.487 nan 8.370 nan 0.000 0.448 281 I N 0.892 121.345 120.570 -0.195 0.000 3.426 281 I HA 0.447 4.618 4.170 0.002 0.000 0.329 281 I C 0.928 177.062 176.117 0.029 0.000 1.553 281 I CA -0.800 60.505 61.300 0.008 0.000 1.019 281 I CB 0.716 38.771 38.000 0.092 0.000 1.376 281 I HN 0.430 nan 8.210 nan 0.000 0.525 282 G N 1.632 110.380 108.800 -0.087 0.000 2.920 282 G HA2 0.093 4.054 3.960 0.002 0.000 0.208 282 G HA3 0.093 4.054 3.960 0.002 0.000 0.208 282 G C 0.630 175.505 174.900 -0.042 0.000 1.159 282 G CA 0.926 45.971 45.100 -0.091 0.000 0.784 282 G HN 0.547 nan 8.290 nan 0.000 0.535 283 T N -2.604 111.955 114.554 0.009 0.000 2.908 283 T HA 0.510 4.861 4.350 0.002 0.000 0.290 283 T C 1.260 176.019 174.700 0.098 0.000 1.034 283 T CA -0.843 61.277 62.100 0.034 0.000 1.010 283 T CB 1.867 70.756 68.868 0.036 0.000 1.068 283 T HN -0.218 nan 8.240 nan 0.000 0.481 284 I N 1.014 121.639 120.570 0.091 0.000 2.145 284 I HA -0.180 3.991 4.170 0.002 0.000 0.244 284 I C 2.493 178.752 176.117 0.236 0.000 1.075 284 I CA 2.061 63.450 61.300 0.149 0.000 1.332 284 I CB -0.977 37.099 38.000 0.126 0.000 1.033 284 I HN 0.983 nan 8.210 nan 0.000 0.410 285 E N 0.649 120.948 120.200 0.165 0.000 2.107 285 E HA -0.145 4.206 4.350 0.002 0.000 0.191 285 E C 2.274 179.012 176.600 0.230 0.000 0.982 285 E CA 1.149 57.657 56.400 0.180 0.000 0.809 285 E CB 0.075 29.836 29.700 0.103 0.000 0.756 285 E HN 0.427 nan 8.360 nan 0.000 0.459 286 A N 0.668 123.592 122.820 0.174 0.000 1.873 286 A HA -0.140 4.181 4.320 0.002 0.000 0.215 286 A C 1.996 179.680 177.584 0.167 0.000 1.186 286 A CA 1.171 53.288 52.037 0.133 0.000 0.616 286 A CB -0.918 18.123 19.000 0.068 0.000 0.823 286 A HN 0.502 nan 8.150 nan 0.000 0.442 287 F N -0.601 119.383 119.950 0.057 0.000 2.069 287 F HA -0.253 4.275 4.527 0.002 0.000 0.298 287 F C 2.180 178.038 175.800 0.097 0.000 1.113 287 F CA 2.180 60.213 58.000 0.055 0.000 1.214 287 F CB -0.720 38.312 39.000 0.053 0.000 0.978 287 F HN 0.396 nan 8.300 nan 0.000 0.474 288 Y N 1.531 121.926 120.300 0.158 0.000 2.081 288 Y HA -0.328 4.223 4.550 0.002 0.000 0.280 288 Y C 2.408 178.290 175.900 -0.030 0.000 1.163 288 Y CA 2.370 60.498 58.100 0.047 0.000 1.135 288 Y CB -0.943 37.584 38.460 0.112 0.000 0.970 288 Y HN 0.086 nan 8.280 nan 0.000 0.498 289 N N 0.484 119.233 118.700 0.082 0.000 2.084 289 N HA -0.188 4.553 4.740 0.002 0.000 0.190 289 N C 2.017 177.473 175.510 -0.090 0.000 1.030 289 N CA 1.622 54.658 53.050 -0.022 0.000 0.849 289 N CB -0.900 37.662 38.487 0.125 0.000 1.012 289 N HN 0.546 nan 8.380 nan 0.000 0.423 290 A N 1.512 124.298 122.820 -0.056 0.000 1.933 290 A HA -0.122 4.200 4.320 0.002 0.000 0.218 290 A C 2.094 179.614 177.584 -0.106 0.000 1.175 290 A CA 1.212 53.230 52.037 -0.033 0.000 0.628 290 A CB -0.515 18.470 19.000 -0.027 0.000 0.814 290 A HN 0.291 nan 8.150 nan 0.000 0.444 291 N N 0.020 118.562 118.700 -0.264 0.000 2.120 291 N HA -0.075 4.666 4.740 0.002 0.000 0.188 291 N C 1.600 176.974 175.510 -0.227 0.000 1.024 291 N CA 1.373 54.261 53.050 -0.271 0.000 0.852 291 N CB -0.245 37.969 38.487 -0.455 0.000 1.003 291 N HN 0.479 nan 8.380 nan 0.000 0.424 292 L N 0.175 121.196 121.223 -0.337 0.000 2.395 292 L HA 0.021 4.362 4.340 0.002 0.000 0.218 292 L C 2.260 179.038 176.870 -0.153 0.000 1.130 292 L CA 0.378 55.003 54.840 -0.358 0.000 0.826 292 L CB -0.587 41.103 42.059 -0.614 0.000 0.941 292 L HN 0.162 nan 8.230 nan 0.000 0.451 293 G N 1.268 110.024 108.800 -0.073 0.000 2.509 293 G HA2 -0.191 3.770 3.960 0.002 0.000 0.218 293 G HA3 -0.191 3.770 3.960 0.002 0.000 0.218 293 G C 1.487 176.390 174.900 0.005 0.000 1.124 293 G CA 0.375 45.481 45.100 0.010 0.000 0.776 293 G HN 0.582 nan 8.290 nan 0.000 0.547 294 I N -0.340 120.233 120.570 0.005 0.000 3.291 294 I HA 0.071 4.243 4.170 0.002 0.000 0.279 294 I C 2.098 178.220 176.117 0.008 0.000 1.294 294 I CA 1.428 62.748 61.300 0.034 0.000 1.428 294 I CB -0.357 37.722 38.000 0.132 0.000 1.070 294 I HN 0.087 nan 8.210 nan 0.000 0.478 295 T N -2.278 112.272 114.554 -0.006 0.000 3.081 295 T HA 0.185 4.536 4.350 0.002 0.000 0.250 295 T C 0.849 175.564 174.700 0.025 0.000 1.100 295 T CA -0.359 61.743 62.100 0.003 0.000 1.038 295 T CB -0.131 68.737 68.868 -0.000 0.000 0.962 295 T HN 0.108 nan 8.240 nan 0.000 0.516 296 K N 2.933 123.349 120.400 0.026 0.000 2.380 296 K HA 0.257 4.578 4.320 0.002 0.000 0.267 296 K C 0.320 176.919 176.600 -0.002 0.000 0.990 296 K CA 0.038 56.335 56.287 0.017 0.000 0.946 296 K CB 0.697 33.208 32.500 0.017 0.000 0.937 296 K HN 0.690 nan 8.250 nan 0.000 0.491 297 K N 0.907 121.305 120.400 -0.004 0.000 2.281 297 K HA 0.471 4.792 4.320 0.002 0.000 0.242 297 K C -1.891 174.703 176.600 -0.009 0.000 0.971 297 K CA -1.455 54.826 56.287 -0.009 0.000 0.834 297 K CB 1.276 33.772 32.500 -0.008 0.000 1.181 297 K HN 0.195 nan 8.250 nan 0.000 0.435 298 P HA 0.040 nan 4.420 nan 0.000 0.257 298 P C -0.588 176.699 177.300 -0.020 0.000 1.281 298 P CA -0.038 63.054 63.100 -0.014 0.000 0.826 298 P CB 0.103 31.795 31.700 -0.012 0.000 1.237 299 V N -2.988 116.911 119.914 -0.025 0.000 2.777 299 V HA 0.565 4.686 4.120 0.002 0.000 0.306 299 V C -3.109 172.955 176.094 -0.051 0.000 1.112 299 V CA -2.646 59.630 62.300 -0.040 0.000 0.917 299 V CB 2.272 34.068 31.823 -0.046 0.000 1.018 299 V HN -0.222 nan 8.190 nan 0.000 0.426 300 P HA 0.246 nan 4.420 nan 0.000 0.270 300 P C -0.139 177.078 177.300 -0.138 0.000 1.223 300 P CA 0.167 63.219 63.100 -0.079 0.000 0.785 300 P CB 1.060 32.716 31.700 -0.073 0.000 0.923 301 D N -0.024 120.287 120.400 -0.149 0.000 2.092 301 D HA -0.091 4.550 4.640 0.002 0.000 0.193 301 D C 0.401 176.340 176.300 -0.602 0.000 0.994 301 D CA 1.651 55.492 54.000 -0.265 0.000 0.828 301 D CB -0.387 40.322 40.800 -0.152 0.000 0.963 301 D HN 0.383 nan 8.370 nan 0.000 0.450 302 F N 0.020 119.505 119.950 -0.775 0.000 2.520 302 F HA 0.471 4.999 4.527 0.002 0.000 0.322 302 F C -0.858 174.694 175.800 -0.413 0.000 1.103 302 F CA -1.015 56.522 58.000 -0.771 0.000 0.926 302 F CB 1.889 40.359 39.000 -0.883 0.000 1.154 302 F HN -0.401 nan 8.300 nan 0.000 0.453 303 S N 6.345 121.293 115.700 -1.253 0.000 2.474 303 S HA 0.324 4.795 4.470 0.002 0.000 0.321 303 S C 0.546 174.451 174.600 -1.158 0.000 1.080 303 S CA -0.442 57.266 58.200 -0.820 0.000 1.106 303 S CB 0.534 63.469 63.200 -0.442 0.000 0.984 303 S HN 0.655 nan 8.310 nan 0.000 0.464 304 F N 1.416 120.981 119.950 -0.642 0.000 2.146 304 F HA 0.037 4.565 4.527 0.002 0.000 0.298 304 F C 1.022 176.651 175.800 -0.285 0.000 1.096 304 F CA 0.690 58.420 58.000 -0.450 0.000 1.275 304 F CB -0.114 38.638 39.000 -0.414 0.000 1.008 304 F HN 0.564 nan 8.300 nan 0.000 0.480 305 Y N 1.209 121.475 120.300 -0.057 0.000 2.309 305 Y HA 0.343 4.894 4.550 0.002 0.000 0.327 305 Y C -0.608 175.203 175.900 -0.149 0.000 1.172 305 Y CA -1.055 57.007 58.100 -0.064 0.000 1.280 305 Y CB 0.705 39.158 38.460 -0.012 0.000 1.234 305 Y HN 0.041 nan 8.280 nan 0.000 0.512 306 D N 3.900 123.664 120.400 -1.060 0.000 2.937 306 D HA 0.218 4.859 4.640 0.002 0.000 0.215 306 D C 0.399 176.182 176.300 -0.862 0.000 1.274 306 D CA -0.605 52.961 54.000 -0.722 0.000 0.869 306 D CB 1.185 41.734 40.800 -0.419 0.000 1.675 306 D HN 0.602 nan 8.370 nan 0.000 0.538 307 R N 1.772 121.965 120.500 -0.512 0.000 2.117 307 R HA -0.118 4.224 4.340 0.002 0.000 0.243 307 R C 0.832 177.025 176.300 -0.179 0.000 1.143 307 R CA 2.008 57.959 56.100 -0.247 0.000 0.968 307 R CB 0.057 30.330 30.300 -0.046 0.000 0.863 307 R HN 0.388 nan 8.270 nan 0.000 0.444 308 S N -1.084 114.512 115.700 -0.172 0.000 2.452 308 S HA 0.218 4.689 4.470 0.002 0.000 0.225 308 S C 0.387 174.918 174.600 -0.114 0.000 1.057 308 S CA 0.463 58.599 58.200 -0.106 0.000 0.949 308 S CB 0.962 64.117 63.200 -0.075 0.000 0.836 308 S HN 0.420 nan 8.310 nan 0.000 0.518 309 A N 3.024 125.738 122.820 -0.177 0.000 3.064 309 A HA 0.522 4.843 4.320 0.002 0.000 0.339 309 A C -2.845 174.555 177.584 -0.307 0.000 1.078 309 A CA -1.469 50.457 52.037 -0.186 0.000 0.869 309 A CB 0.320 19.231 19.000 -0.148 0.000 1.067 309 A HN 0.205 nan 8.150 nan 0.000 0.480 310 P HA 0.337 nan 4.420 nan 0.000 0.279 310 P C -0.376 176.551 177.300 -0.621 0.000 1.252 310 P CA -0.290 62.518 63.100 -0.485 0.000 0.811 310 P CB 1.262 32.700 31.700 -0.437 0.000 1.035 311 I N 2.226 122.600 120.570 -0.326 0.000 2.371 311 I HA 0.189 4.360 4.170 0.002 0.000 0.290 311 I C 0.715 176.808 176.117 -0.040 0.000 1.028 311 I CA -0.392 60.797 61.300 -0.185 0.000 1.345 311 I CB -0.613 37.391 38.000 0.007 0.000 1.407 311 I HN 0.372 nan 8.210 nan 0.000 0.501 312 Y N 4.370 124.863 120.300 0.323 0.000 2.408 312 Y HA 0.563 5.114 4.550 0.002 0.000 0.324 312 Y C 1.038 177.137 175.900 0.331 0.000 1.302 312 Y CA -0.222 58.051 58.100 0.289 0.000 1.384 312 Y CB 1.268 39.869 38.460 0.235 0.000 1.367 312 Y HN 0.576 nan 8.280 nan 0.000 0.525 313 T N -0.895 113.820 114.554 0.268 0.000 2.677 313 T HA 0.099 4.450 4.350 0.002 0.000 0.305 313 T C -1.849 172.746 174.700 -0.175 0.000 1.569 313 T CA -0.918 61.240 62.100 0.097 0.000 0.984 313 T CB 1.171 70.102 68.868 0.105 0.000 1.629 313 T HN 0.641 nan 8.240 nan 0.000 0.494 314 Q N 1.597 121.251 119.800 -0.244 0.000 2.289 314 Q HA 0.351 4.693 4.340 0.002 0.000 0.273 314 Q C -2.335 173.525 176.000 -0.232 0.000 1.029 314 Q CA -1.225 54.404 55.803 -0.291 0.000 0.896 314 Q CB 0.678 29.276 28.738 -0.234 0.000 1.182 314 Q HN 0.242 nan 8.270 nan 0.000 0.385 315 P HA 0.075 nan 4.420 nan 0.000 0.271 315 P C -0.862 176.100 177.300 -0.563 0.000 1.226 315 P CA 0.145 63.001 63.100 -0.407 0.000 0.765 315 P CB 0.838 32.318 31.700 -0.366 0.000 0.835 316 R N 1.932 122.069 120.500 -0.605 0.000 2.469 316 R HA 0.181 4.522 4.340 0.002 0.000 0.250 316 R C -0.058 176.059 176.300 -0.306 0.000 0.909 316 R CA -0.206 55.653 56.100 -0.402 0.000 1.050 316 R CB -0.054 30.141 30.300 -0.174 0.000 1.256 316 R HN 0.455 nan 8.270 nan 0.000 0.550 317 Y N 0.580 120.881 120.300 0.002 0.000 3.825 317 Y HA -0.262 4.290 4.550 0.002 0.000 0.221 317 Y C -0.157 175.761 175.900 0.031 0.000 1.195 317 Y CA -0.269 57.838 58.100 0.012 0.000 1.699 317 Y CB -2.294 36.174 38.460 0.012 0.000 1.531 317 Y HN 0.079 nan 8.280 nan 0.000 0.640 318 L N 3.062 124.334 121.223 0.083 0.000 2.417 318 L HA 0.298 4.639 4.340 0.002 0.000 0.268 318 L C -1.081 175.844 176.870 0.092 0.000 1.158 318 L CA -1.824 53.085 54.840 0.115 0.000 0.819 318 L CB 0.390 42.499 42.059 0.083 0.000 1.112 318 L HN -0.034 nan 8.230 nan 0.000 0.458 319 P HA 0.240 nan 4.420 nan 0.000 0.274 319 P C -2.675 174.643 177.300 0.031 0.000 1.256 319 P CA -1.414 61.713 63.100 0.045 0.000 0.795 319 P CB -0.259 31.447 31.700 0.009 0.000 1.038 320 P HA 0.027 nan 4.420 nan 0.000 0.266 320 P C -0.013 177.290 177.300 0.005 0.000 1.195 320 P CA 0.290 63.393 63.100 0.004 0.000 0.768 320 P CB 0.133 31.831 31.700 -0.003 0.000 0.838 321 S N 1.709 117.411 115.700 0.004 0.000 2.562 321 S HA 0.130 4.601 4.470 0.002 0.000 0.281 321 S C 0.389 174.990 174.600 0.001 0.000 1.333 321 S CA 0.058 58.264 58.200 0.009 0.000 1.052 321 S CB 0.065 63.268 63.200 0.005 0.000 0.884 321 S HN 0.343 nan 8.310 nan 0.000 0.506 322 K N 2.637 123.038 120.400 0.001 0.000 2.182 322 K HA 0.537 4.858 4.320 0.002 0.000 0.262 322 K C -1.001 175.599 176.600 -0.001 0.000 0.957 322 K CA -0.046 56.237 56.287 -0.006 0.000 0.842 322 K CB 0.681 33.171 32.500 -0.017 0.000 1.099 322 K HN 0.548 nan 8.250 nan 0.000 0.438 323 M N 6.309 125.907 119.600 -0.002 0.000 2.142 323 M HA 0.235 4.716 4.480 0.002 0.000 0.299 323 M C -0.052 176.247 176.300 -0.001 0.000 0.960 323 M CA -0.820 54.481 55.300 0.000 0.000 0.920 323 M CB 1.784 34.384 32.600 0.001 0.000 1.541 323 M HN 0.675 nan 8.290 nan 0.000 0.429 324 L N 2.173 123.396 121.223 0.000 0.000 2.044 324 L HA 0.167 4.508 4.340 0.002 0.000 0.205 324 L C 0.311 177.181 176.870 -0.000 0.000 1.075 324 L CA 2.194 57.033 54.840 -0.001 0.000 0.747 324 L CB 0.251 42.310 42.059 -0.000 0.000 0.903 324 L HN 0.753 nan 8.230 nan 0.000 0.435 325 D N -0.213 120.189 120.400 0.002 0.000 2.826 325 D HA 0.356 4.997 4.640 0.002 0.000 0.239 325 D C -1.289 175.014 176.300 0.005 0.000 1.329 325 D CA 0.262 54.264 54.000 0.002 0.000 0.854 325 D CB 0.399 41.199 40.800 0.001 0.000 1.494 325 D HN 0.281 nan 8.370 nan 0.000 0.540 326 A N 1.928 124.752 122.820 0.007 0.000 2.303 326 A HA 0.599 4.920 4.320 0.002 0.000 0.320 326 A C -0.627 176.965 177.584 0.014 0.000 1.192 326 A CA -0.693 51.351 52.037 0.011 0.000 0.821 326 A CB 0.947 19.954 19.000 0.012 0.000 1.188 326 A HN 0.203 nan 8.150 nan 0.000 0.492 327 D N 2.194 122.606 120.400 0.019 0.000 2.396 327 D HA 0.416 5.057 4.640 0.002 0.000 0.225 327 D C -0.552 175.772 176.300 0.039 0.000 1.121 327 D CA 0.241 54.255 54.000 0.025 0.000 0.853 327 D CB 1.385 42.199 40.800 0.022 0.000 1.043 327 D HN 0.138 nan 8.370 nan 0.000 0.500 328 V N 2.754 122.690 119.914 0.036 0.000 2.384 328 V HA 0.498 4.619 4.120 0.002 0.000 0.287 328 V C 0.416 176.540 176.094 0.049 0.000 1.020 328 V CA -0.618 61.706 62.300 0.041 0.000 0.850 328 V CB 1.511 33.346 31.823 0.020 0.000 0.987 328 V HN 0.609 nan 8.190 nan 0.000 0.436 329 T N 0.090 114.689 114.554 0.075 0.000 2.863 329 T HA 0.482 4.833 4.350 0.002 0.000 0.285 329 T C -0.270 174.421 174.700 -0.014 0.000 1.009 329 T CA -0.633 61.511 62.100 0.075 0.000 0.989 329 T CB 1.556 70.547 68.868 0.206 0.000 1.004 329 T HN 0.629 nan 8.240 nan 0.000 0.455 330 D N 0.954 121.341 120.400 -0.022 0.000 2.702 330 D HA -0.134 4.507 4.640 0.002 0.000 0.233 330 D C -0.292 175.985 176.300 -0.038 0.000 1.164 330 D CA 1.092 55.068 54.000 -0.041 0.000 0.638 330 D CB -1.242 39.499 40.800 -0.099 0.000 1.041 330 D HN 0.613 nan 8.370 nan 0.000 0.422 331 S N -1.376 114.304 115.700 -0.033 0.000 2.632 331 S HA 0.761 5.232 4.470 0.002 0.000 0.289 331 S C -0.083 174.496 174.600 -0.036 0.000 1.115 331 S CA -0.739 57.434 58.200 -0.045 0.000 0.889 331 S CB 3.089 66.266 63.200 -0.039 0.000 1.116 331 S HN 0.213 nan 8.310 nan 0.000 0.486 332 V N -0.392 119.494 119.914 -0.047 0.000 2.680 332 V HA 0.717 4.838 4.120 0.002 0.000 0.309 332 V C -1.135 174.934 176.094 -0.042 0.000 1.052 332 V CA -0.772 61.504 62.300 -0.039 0.000 0.908 332 V CB 1.357 33.158 31.823 -0.037 0.000 1.001 332 V HN 0.714 nan 8.190 nan 0.000 0.431 333 I N 3.910 124.457 120.570 -0.038 0.000 2.389 333 I HA 0.586 4.757 4.170 0.002 0.000 0.288 333 I C 1.082 177.171 176.117 -0.048 0.000 0.999 333 I CA 0.078 61.356 61.300 -0.037 0.000 1.129 333 I CB 0.981 38.966 38.000 -0.025 0.000 1.288 333 I HN 0.958 nan 8.210 nan 0.000 0.444 334 G N 5.498 114.264 108.800 -0.058 0.000 2.529 334 G HA2 0.190 4.151 3.960 0.002 0.000 0.277 334 G HA3 0.190 4.151 3.960 0.002 0.000 0.277 334 G C -0.113 174.749 174.900 -0.064 0.000 1.383 334 G CA -0.436 44.616 45.100 -0.080 0.000 1.050 334 G HN 0.646 nan 8.290 nan 0.000 0.526 335 E N -0.616 119.536 120.200 -0.080 0.000 2.338 335 E HA 0.404 4.755 4.350 0.002 0.000 0.272 335 E C 0.910 177.510 176.600 0.001 0.000 1.029 335 E CA 0.525 56.895 56.400 -0.050 0.000 0.872 335 E CB 0.879 30.532 29.700 -0.078 0.000 1.015 335 E HN 0.874 nan 8.360 nan 0.000 0.417 336 G N 2.492 111.319 108.800 0.045 0.000 2.305 336 G HA2 -0.324 3.637 3.960 0.002 0.000 0.287 336 G HA3 -0.324 3.637 3.960 0.002 0.000 0.287 336 G C 0.182 175.189 174.900 0.178 0.000 1.036 336 G CA -0.062 45.120 45.100 0.137 0.000 0.887 336 G HN 0.552 nan 8.290 nan 0.000 0.505 337 C N -0.774 118.578 119.300 0.086 0.000 2.595 337 C HA 0.608 5.069 4.460 0.002 0.000 0.384 337 C C 1.114 176.150 174.990 0.077 0.000 1.289 337 C CA 0.012 59.077 59.018 0.080 0.000 2.372 337 C CB 1.023 28.780 27.740 0.028 0.000 2.593 337 C HN 1.181 nan 8.230 nan 0.000 0.639 338 V N 1.215 121.176 119.914 0.078 0.000 2.385 338 V HA 0.617 4.738 4.120 0.002 0.000 0.277 338 V C -0.724 175.390 176.094 0.032 0.000 1.012 338 V CA -0.189 62.138 62.300 0.044 0.000 0.832 338 V CB 0.196 32.047 31.823 0.047 0.000 1.028 338 V HN 0.713 nan 8.190 nan 0.000 0.436 339 I N 4.892 125.473 120.570 0.019 0.000 2.441 339 I HA 0.579 4.750 4.170 0.002 0.000 0.295 339 I C 0.514 176.637 176.117 0.011 0.000 0.994 339 I CA -0.588 60.722 61.300 0.016 0.000 1.144 339 I CB 2.027 40.035 38.000 0.014 0.000 1.314 339 I HN 0.506 nan 8.210 nan 0.000 0.445 340 K N 3.976 124.383 120.400 0.011 0.000 2.711 340 K HA 0.312 4.633 4.320 0.002 0.000 0.305 340 K C -0.152 176.452 176.600 0.007 0.000 0.974 340 K CA -0.489 55.803 56.287 0.008 0.000 1.394 340 K CB 0.098 32.603 32.500 0.009 0.000 1.670 340 K HN 0.625 nan 8.250 nan 0.000 0.748 341 N N 1.189 119.892 118.700 0.006 0.000 2.422 341 N HA 0.215 4.957 4.740 0.002 0.000 0.264 341 N C 0.200 175.713 175.510 0.006 0.000 1.063 341 N CA -0.383 52.669 53.050 0.004 0.000 0.959 341 N CB 0.434 38.922 38.487 0.001 0.000 1.087 341 N HN 0.618 nan 8.380 nan 0.000 0.483 342 C N -0.087 119.218 119.300 0.008 0.000 3.253 342 C HA 0.639 5.101 4.460 0.002 0.000 0.362 342 C C -1.356 173.643 174.990 0.015 0.000 1.487 342 C CA -1.133 57.892 59.018 0.011 0.000 1.179 342 C CB 0.918 28.668 27.740 0.017 0.000 1.660 342 C HN 0.853 nan 8.230 nan 0.000 0.438 343 K N 0.719 121.132 120.400 0.022 0.000 2.426 343 K HA 0.825 5.146 4.320 0.002 0.000 0.254 343 K C -1.759 174.879 176.600 0.064 0.000 0.936 343 K CA -0.544 55.764 56.287 0.036 0.000 0.801 343 K CB 1.195 33.708 32.500 0.021 0.000 1.139 343 K HN 0.744 nan 8.250 nan 0.000 0.424 344 I N 3.731 124.348 120.570 0.078 0.000 2.439 344 I HA 0.257 4.428 4.170 0.002 0.000 0.285 344 I C -1.033 175.165 176.117 0.136 0.000 1.021 344 I CA -0.895 60.458 61.300 0.089 0.000 1.091 344 I CB 1.686 39.715 38.000 0.048 0.000 1.242 344 I HN 0.673 nan 8.210 nan 0.000 0.439 345 H N 5.167 124.274 119.070 0.061 0.000 2.667 345 H HA 0.300 4.857 4.556 0.002 0.000 0.353 345 H C 0.175 175.585 175.328 0.137 0.000 1.072 345 H CA -0.326 55.776 56.048 0.089 0.000 1.214 345 H CB 0.970 30.785 29.762 0.090 0.000 1.600 345 H HN 0.642 nan 8.280 nan 0.000 0.527 346 H N 2.999 121.684 119.070 -0.642 0.000 2.527 346 H HA -0.166 4.391 4.556 0.002 0.000 0.321 346 H C -0.991 174.236 175.328 -0.169 0.000 1.092 346 H CA 0.982 56.773 56.048 -0.428 0.000 1.118 346 H CB -0.762 28.720 29.762 -0.466 0.000 1.536 346 H HN 0.544 nan 8.280 nan 0.000 0.407 347 S N -0.288 115.300 115.700 -0.187 0.000 2.704 347 S HA 0.640 5.111 4.470 0.002 0.000 0.296 347 S C -0.383 174.130 174.600 -0.146 0.000 1.138 347 S CA -0.509 57.589 58.200 -0.170 0.000 0.875 347 S CB 3.055 66.221 63.200 -0.058 0.000 1.151 347 S HN 0.175 nan 8.310 nan 0.000 0.500 348 V N 2.084 121.921 119.914 -0.127 0.000 2.407 348 V HA 0.445 4.566 4.120 0.002 0.000 0.291 348 V C -0.970 175.084 176.094 -0.066 0.000 1.018 348 V CA -0.575 61.664 62.300 -0.101 0.000 0.842 348 V CB 1.556 33.305 31.823 -0.122 0.000 0.996 348 V HN 0.660 nan 8.190 nan 0.000 0.426 349 V N 4.685 124.567 119.914 -0.054 0.000 2.311 349 V HA 0.564 4.685 4.120 0.002 0.000 0.275 349 V C 1.038 177.102 176.094 -0.050 0.000 1.022 349 V CA -0.363 61.913 62.300 -0.040 0.000 0.830 349 V CB 1.091 32.899 31.823 -0.026 0.000 1.012 349 V HN 0.904 nan 8.190 nan 0.000 0.452 350 G N 4.124 112.892 108.800 -0.052 0.000 2.699 350 G HA2 0.372 4.333 3.960 0.002 0.000 0.246 350 G HA3 0.372 4.333 3.960 0.002 0.000 0.246 350 G C 0.187 175.040 174.900 -0.078 0.000 1.219 350 G CA -0.713 44.345 45.100 -0.069 0.000 0.866 350 G HN 1.011 nan 8.290 nan 0.000 0.572 351 L N -1.639 119.524 121.223 -0.101 0.000 2.514 351 L HA 0.330 4.671 4.340 0.002 0.000 0.280 351 L C 0.857 177.649 176.870 -0.130 0.000 1.223 351 L CA -0.348 54.428 54.840 -0.107 0.000 0.864 351 L CB 0.200 42.181 42.059 -0.129 0.000 1.118 351 L HN 0.843 nan 8.230 nan 0.000 0.494 352 R N 0.680 121.116 120.500 -0.108 0.000 3.875 352 R HA -0.142 4.199 4.340 0.002 0.000 0.321 352 R C -0.074 176.173 176.300 -0.089 0.000 1.196 352 R CA 0.685 56.678 56.100 -0.178 0.000 0.868 352 R CB -2.332 27.624 30.300 -0.573 0.000 1.333 352 R HN 0.820 nan 8.270 nan 0.000 0.522 353 S N 0.530 116.210 115.700 -0.034 0.000 2.533 353 S HA 0.188 4.659 4.470 0.002 0.000 0.282 353 S C 0.412 175.027 174.600 0.025 0.000 1.304 353 S CA -0.336 57.851 58.200 -0.022 0.000 1.063 353 S CB 1.173 64.362 63.200 -0.018 0.000 0.881 353 S HN 0.410 nan 8.310 nan 0.000 0.493 354 C N 6.711 126.023 119.300 0.019 0.000 2.303 354 C HA 0.688 5.149 4.460 0.002 0.000 0.326 354 C C -0.443 174.561 174.990 0.023 0.000 1.285 354 C CA -0.834 58.208 59.018 0.040 0.000 1.675 354 C CB -1.502 26.269 27.740 0.051 0.000 2.289 354 C HN 0.816 nan 8.230 nan 0.000 0.512 355 I N 6.392 126.976 120.570 0.024 0.000 2.411 355 I HA 0.266 4.438 4.170 0.002 0.000 0.284 355 I C 0.428 176.557 176.117 0.021 0.000 1.012 355 I CA 0.143 61.456 61.300 0.021 0.000 1.119 355 I CB 1.810 39.822 38.000 0.021 0.000 1.261 355 I HN 0.664 nan 8.210 nan 0.000 0.448 356 S N 3.832 119.544 115.700 0.020 0.000 2.655 356 S HA 0.232 4.703 4.470 0.002 0.000 0.265 356 S C -0.159 174.450 174.600 0.015 0.000 1.240 356 S CA -0.759 57.452 58.200 0.018 0.000 0.986 356 S CB 0.511 63.722 63.200 0.018 0.000 0.985 356 S HN 0.483 nan 8.310 nan 0.000 0.562 357 E N 0.898 121.105 120.200 0.012 0.000 2.652 357 E HA 0.309 4.660 4.350 0.002 0.000 0.255 357 E C 1.231 177.834 176.600 0.006 0.000 0.952 357 E CA 1.199 57.603 56.400 0.008 0.000 0.947 357 E CB -0.502 29.202 29.700 0.006 0.000 0.912 357 E HN 0.905 nan 8.360 nan 0.000 0.489 358 G N 1.739 110.540 108.800 0.002 0.000 2.184 358 G HA2 -0.317 3.644 3.960 0.002 0.000 0.264 358 G HA3 -0.317 3.644 3.960 0.002 0.000 0.264 358 G C 0.530 175.428 174.900 -0.004 0.000 0.975 358 G CA 0.055 45.152 45.100 -0.004 0.000 0.642 358 G HN 0.893 nan 8.290 nan 0.000 0.536 359 A N -0.278 122.547 122.820 0.010 0.000 2.425 359 A HA 0.644 4.965 4.320 0.002 0.000 0.242 359 A C 0.382 177.979 177.584 0.022 0.000 1.077 359 A CA 0.470 52.520 52.037 0.023 0.000 0.781 359 A CB 0.302 19.322 19.000 0.033 0.000 1.020 359 A HN 0.874 nan 8.150 nan 0.000 0.494 360 I N 2.678 123.274 120.570 0.043 0.000 2.447 360 I HA 0.283 4.454 4.170 0.002 0.000 0.287 360 I C -0.915 175.296 176.117 0.156 0.000 1.023 360 I CA -0.388 60.944 61.300 0.053 0.000 1.083 360 I CB 1.563 39.508 38.000 -0.090 0.000 1.245 360 I HN 0.376 nan 8.210 nan 0.000 0.434 361 I N 6.001 126.649 120.570 0.131 0.000 2.382 361 I HA 0.410 4.581 4.170 0.002 0.000 0.286 361 I C -0.275 175.942 176.117 0.166 0.000 1.002 361 I CA -0.471 60.909 61.300 0.132 0.000 1.135 361 I CB 1.421 39.470 38.000 0.082 0.000 1.288 361 I HN 0.619 nan 8.210 nan 0.000 0.448 362 E N 5.337 125.645 120.200 0.179 0.000 2.256 362 E HA 0.274 4.625 4.350 0.002 0.000 0.268 362 E C -1.015 175.698 176.600 0.189 0.000 0.877 362 E CA -0.738 55.800 56.400 0.229 0.000 0.757 362 E CB 1.804 31.657 29.700 0.255 0.000 1.183 362 E HN 0.443 nan 8.360 nan 0.000 0.418 363 D N 1.496 122.017 120.400 0.202 0.000 2.692 363 D HA -0.157 4.485 4.640 0.002 0.000 0.233 363 D C -0.788 175.585 176.300 0.123 0.000 1.172 363 D CA 1.129 55.217 54.000 0.148 0.000 0.636 363 D CB -0.927 40.061 40.800 0.313 0.000 1.028 363 D HN 0.220 nan 8.370 nan 0.000 0.419 364 S N -0.331 115.390 115.700 0.035 0.000 2.599 364 S HA 0.649 5.120 4.470 0.002 0.000 0.287 364 S C -0.512 174.084 174.600 -0.007 0.000 1.105 364 S CA -0.894 57.354 58.200 0.080 0.000 0.899 364 S CB 2.689 65.940 63.200 0.086 0.000 1.100 364 S HN 0.242 nan 8.310 nan 0.000 0.482 365 L N 2.908 124.159 121.223 0.047 0.000 2.295 365 L HA 0.550 4.891 4.340 0.002 0.000 0.281 365 L C -1.472 175.421 176.870 0.038 0.000 1.018 365 L CA -0.256 54.588 54.840 0.006 0.000 0.841 365 L CB 0.158 42.230 42.059 0.020 0.000 1.218 365 L HN 0.554 nan 8.230 nan 0.000 0.424 366 L N 6.281 127.508 121.223 0.008 0.000 2.257 366 L HA 0.311 4.652 4.340 0.002 0.000 0.290 366 L C 1.073 177.942 176.870 -0.002 0.000 1.044 366 L CA -0.136 54.709 54.840 0.008 0.000 0.810 366 L CB 1.458 43.516 42.059 -0.003 0.000 1.193 366 L HN 0.811 nan 8.230 nan 0.000 0.425 367 M N 2.034 121.640 119.600 0.009 0.000 2.619 367 M HA 0.077 4.558 4.480 0.002 0.000 0.251 367 M C 1.251 177.527 176.300 -0.041 0.000 1.106 367 M CA 0.663 55.963 55.300 -0.000 0.000 1.086 367 M CB 0.010 32.628 32.600 0.029 0.000 1.465 367 M HN 0.988 nan 8.290 nan 0.000 0.506 368 G N 0.859 109.626 108.800 -0.055 0.000 2.498 368 G HA2 -0.070 3.891 3.960 0.002 0.000 0.245 368 G HA3 -0.070 3.891 3.960 0.002 0.000 0.245 368 G C -0.732 174.083 174.900 -0.142 0.000 1.204 368 G CA -0.411 44.632 45.100 -0.094 0.000 0.933 368 G HN 0.770 nan 8.290 nan 0.000 0.574 369 A N -1.570 121.126 122.820 -0.207 0.000 2.606 369 A HA 0.723 5.044 4.320 0.002 0.000 0.293 369 A C 0.063 177.452 177.584 -0.326 0.000 1.082 369 A CA 0.693 52.542 52.037 -0.314 0.000 0.685 369 A CB 1.284 20.027 19.000 -0.428 0.000 1.284 369 A HN 0.631 nan 8.150 nan 0.000 0.408 370 D N -0.372 119.826 120.400 -0.338 0.000 2.340 370 D HA 0.223 4.864 4.640 0.002 0.000 0.220 370 D C -0.240 176.027 176.300 -0.056 0.000 1.039 370 D CA 1.692 55.612 54.000 -0.134 0.000 0.866 370 D CB -0.025 40.807 40.800 0.053 0.000 0.913 370 D HN 0.552 nan 8.370 nan 0.000 0.523 371 Y N -2.774 117.409 120.300 -0.194 0.000 2.788 371 Y HA 0.481 5.031 4.550 0.002 0.000 0.335 371 Y C -1.603 174.139 175.900 -0.264 0.000 1.287 371 Y CA -1.693 56.289 58.100 -0.197 0.000 1.068 371 Y CB 0.395 38.823 38.460 -0.054 0.000 1.340 371 Y HN -0.293 nan 8.280 nan 0.000 0.449 372 Y N 0.534 120.977 120.300 0.238 0.000 2.487 372 Y HA 0.506 5.057 4.550 0.002 0.000 0.337 372 Y C -0.229 175.807 175.900 0.227 0.000 1.076 372 Y CA -0.968 57.213 58.100 0.136 0.000 1.115 372 Y CB 2.017 40.527 38.460 0.084 0.000 1.235 372 Y HN 0.495 nan 8.280 nan 0.000 0.468 373 E N 0.596 120.993 120.200 0.329 0.000 2.156 373 E HA 0.144 4.495 4.350 0.002 0.000 0.279 373 E C -0.082 176.615 176.600 0.161 0.000 0.965 373 E CA -0.324 56.218 56.400 0.238 0.000 0.789 373 E CB 1.201 31.014 29.700 0.189 0.000 1.098 373 E HN 0.673 nan 8.360 nan 0.000 0.397 374 T N 2.643 117.270 114.554 0.122 0.000 3.288 374 T HA -0.182 4.169 4.350 0.002 0.000 0.267 374 T C 0.706 175.433 174.700 0.045 0.000 1.201 374 T CA 1.142 63.284 62.100 0.071 0.000 1.036 374 T CB -0.471 68.428 68.868 0.053 0.000 0.891 374 T HN 0.812 nan 8.240 nan 0.000 0.571 375 D N 0.728 121.159 120.400 0.051 0.000 4.137 375 D HA -0.365 4.276 4.640 0.002 0.000 0.214 375 D C 1.617 177.935 176.300 0.030 0.000 1.236 375 D CA 1.963 55.983 54.000 0.033 0.000 2.360 375 D CB -1.503 39.306 40.800 0.014 0.000 1.205 375 D HN 0.417 nan 8.370 nan 0.000 0.406 376 A N 0.040 122.875 122.820 0.025 0.000 1.948 376 A HA -0.225 4.097 4.320 0.002 0.000 0.220 376 A C 1.841 179.442 177.584 0.028 0.000 1.177 376 A CA 2.707 54.757 52.037 0.022 0.000 0.636 376 A CB -0.777 18.233 19.000 0.018 0.000 0.815 376 A HN 0.584 nan 8.150 nan 0.000 0.449 377 D N -0.602 119.822 120.400 0.039 0.000 2.133 377 D HA -0.153 4.488 4.640 0.002 0.000 0.195 377 D C 2.142 178.470 176.300 0.047 0.000 0.997 377 D CA 1.440 55.468 54.000 0.047 0.000 0.840 377 D CB -0.296 40.546 40.800 0.069 0.000 0.947 377 D HN 0.497 nan 8.370 nan 0.000 0.452 378 R N 0.482 121.010 120.500 0.047 0.000 2.075 378 R HA 0.011 4.352 4.340 0.002 0.000 0.230 378 R C 0.853 177.172 176.300 0.032 0.000 1.140 378 R CA 0.864 56.989 56.100 0.042 0.000 0.928 378 R CB -0.107 30.216 30.300 0.039 0.000 0.834 378 R HN 0.056 nan 8.270 nan 0.000 0.429 379 K N 1.618 122.034 120.400 0.026 0.000 2.081 379 K HA 0.005 4.326 4.320 0.002 0.000 0.230 379 K C 0.286 176.898 176.600 0.020 0.000 1.199 379 K CA 0.322 56.621 56.287 0.021 0.000 1.130 379 K CB 0.138 32.648 32.500 0.016 0.000 1.386 379 K HN 0.258 nan 8.250 nan 0.000 0.280 380 L N 0.434 121.670 121.223 0.022 0.000 1.264 380 L HA -0.062 4.279 4.340 0.002 0.000 0.095 380 L C 0.816 177.700 176.870 0.023 0.000 1.410 380 L CA 0.105 54.958 54.840 0.021 0.000 1.187 380 L CB -0.394 41.678 42.059 0.022 0.000 2.452 380 L HN 0.340 nan 8.230 nan 0.000 0.464 381 L N 1.165 122.405 121.223 0.028 0.000 2.083 381 L HA -0.093 4.248 4.340 0.002 0.000 0.209 381 L C 2.612 179.497 176.870 0.026 0.000 1.083 381 L CA 1.615 56.473 54.840 0.031 0.000 0.752 381 L CB -0.345 41.737 42.059 0.039 0.000 0.899 381 L HN 0.522 nan 8.230 nan 0.000 0.433 382 A N -0.206 122.629 122.820 0.025 0.000 1.902 382 A HA -0.208 4.113 4.320 0.002 0.000 0.217 382 A C 2.500 180.095 177.584 0.018 0.000 1.181 382 A CA 1.718 53.768 52.037 0.021 0.000 0.623 382 A CB -0.744 18.268 19.000 0.020 0.000 0.818 382 A HN 0.422 nan 8.150 nan 0.000 0.443 383 A N -0.144 122.686 122.820 0.017 0.000 1.902 383 A HA -0.188 4.133 4.320 0.002 0.000 0.217 383 A C 2.096 179.689 177.584 0.015 0.000 1.181 383 A CA 2.016 54.061 52.037 0.015 0.000 0.623 383 A CB -0.425 18.583 19.000 0.014 0.000 0.818 383 A HN 0.559 nan 8.150 nan 0.000 0.443 384 K N -0.910 119.500 120.400 0.016 0.000 2.486 384 K HA 0.126 4.447 4.320 0.002 0.000 0.194 384 K C 0.967 177.577 176.600 0.017 0.000 1.033 384 K CA 0.848 57.145 56.287 0.016 0.000 1.004 384 K CB -0.430 32.081 32.500 0.018 0.000 0.798 384 K HN 0.751 nan 8.250 nan 0.000 0.495 385 G N 0.675 109.486 108.800 0.018 0.000 2.160 385 G HA2 -0.270 3.691 3.960 0.002 0.000 0.251 385 G HA3 -0.270 3.691 3.960 0.002 0.000 0.251 385 G C -0.043 174.870 174.900 0.021 0.000 1.008 385 G CA 0.556 45.667 45.100 0.019 0.000 0.724 385 G HN 0.413 nan 8.290 nan 0.000 0.514 386 S N -1.567 114.147 115.700 0.024 0.000 2.713 386 S HA 0.785 5.256 4.470 0.002 0.000 0.283 386 S C 0.341 174.959 174.600 0.030 0.000 1.161 386 S CA 0.159 58.376 58.200 0.028 0.000 0.999 386 S CB 1.794 65.012 63.200 0.030 0.000 1.039 386 S HN 1.676 nan 8.310 nan 0.000 0.548 387 V N 2.834 122.768 119.914 0.033 0.000 2.581 387 V HA 0.804 4.925 4.120 0.002 0.000 0.303 387 V C -2.591 173.526 176.094 0.039 0.000 1.041 387 V CA -2.214 60.105 62.300 0.033 0.000 0.907 387 V CB 1.625 33.465 31.823 0.029 0.000 0.994 387 V HN 0.821 nan 8.190 nan 0.000 0.442 388 P HA 0.324 nan 4.420 nan 0.000 0.276 388 P C -0.208 177.114 177.300 0.037 0.000 1.261 388 P CA -0.530 62.600 63.100 0.049 0.000 0.800 388 P CB 0.743 32.474 31.700 0.050 0.000 1.066 389 I N -0.201 120.389 120.570 0.034 0.000 2.815 389 I HA 0.265 4.436 4.170 0.002 0.000 0.291 389 I C 1.510 177.622 176.117 -0.009 0.000 1.209 389 I CA 1.409 62.702 61.300 -0.010 0.000 1.431 389 I CB -1.316 36.636 38.000 -0.080 0.000 1.351 389 I HN 0.824 nan 8.210 nan 0.000 0.585 390 G N 6.167 114.956 108.800 -0.019 0.000 2.384 390 G HA2 -0.036 3.925 3.960 0.002 0.000 0.668 390 G HA3 -0.036 3.925 3.960 0.002 0.000 0.668 390 G C -0.998 173.905 174.900 0.005 0.000 1.280 390 G CA -1.047 44.048 45.100 -0.007 0.000 0.992 390 G HN 0.344 nan 8.290 nan 0.000 0.512 391 I N 2.309 122.885 120.570 0.011 0.000 2.312 391 I HA 0.466 4.638 4.170 0.002 0.000 0.291 391 I C 1.615 177.744 176.117 0.021 0.000 1.031 391 I CA 0.222 61.533 61.300 0.018 0.000 1.293 391 I CB -0.008 38.006 38.000 0.023 0.000 1.403 391 I HN 0.932 nan 8.210 nan 0.000 0.484 392 G N 6.288 115.101 108.800 0.021 0.000 2.684 392 G HA2 0.147 4.109 3.960 0.002 0.000 0.255 392 G HA3 0.147 4.109 3.960 0.002 0.000 0.255 392 G C 0.094 175.007 174.900 0.022 0.000 1.219 392 G CA -0.652 44.461 45.100 0.021 0.000 0.901 392 G HN 0.575 nan 8.290 nan 0.000 0.548 393 K N 0.956 121.368 120.400 0.019 0.000 2.485 393 K HA -0.030 4.291 4.320 0.002 0.000 0.277 393 K C 0.188 176.798 176.600 0.017 0.000 0.990 393 K CA 0.197 56.494 56.287 0.016 0.000 0.994 393 K CB 0.230 32.738 32.500 0.013 0.000 0.906 393 K HN 0.571 nan 8.250 nan 0.000 0.488 394 N N -0.390 118.318 118.700 0.013 0.000 2.708 394 N HA -0.202 4.539 4.740 0.002 0.000 0.249 394 N C -0.461 175.065 175.510 0.027 0.000 1.097 394 N CA 0.686 53.743 53.050 0.011 0.000 0.710 394 N CB -2.129 36.362 38.487 0.007 0.000 1.032 394 N HN 0.428 nan 8.380 nan 0.000 0.551 395 C N 0.031 119.355 119.300 0.039 0.000 2.422 395 C HA 0.363 4.824 4.460 0.002 0.000 0.364 395 C C 1.025 176.088 174.990 0.122 0.000 1.251 395 C CA -0.313 58.744 59.018 0.065 0.000 2.441 395 C CB 0.900 28.671 27.740 0.051 0.000 2.393 395 C HN 0.454 nan 8.230 nan 0.000 0.606 396 H N 1.859 120.930 119.070 0.001 0.000 3.078 396 H HA 0.537 5.094 4.556 0.002 0.000 0.319 396 H C -1.118 174.212 175.328 0.004 0.000 0.995 396 H CA -0.987 55.064 56.048 0.005 0.000 1.417 396 H CB 0.108 29.871 29.762 0.002 0.000 1.598 396 H HN 0.390 nan 8.280 nan 0.000 0.515 397 I N 4.669 125.311 120.570 0.120 0.000 2.339 397 I HA 0.350 4.521 4.170 0.002 0.000 0.290 397 I C 0.017 176.115 176.117 -0.032 0.000 0.994 397 I CA -0.569 60.730 61.300 -0.001 0.000 1.191 397 I CB 1.144 39.167 38.000 0.039 0.000 1.343 397 I HN 0.499 nan 8.210 nan 0.000 0.458 398 K N 5.725 126.056 120.400 -0.114 0.000 2.468 398 K HA 0.426 4.747 4.320 0.002 0.000 0.252 398 K C 0.001 176.590 176.600 -0.019 0.000 0.932 398 K CA -0.809 55.436 56.287 -0.069 0.000 0.794 398 K CB 1.865 34.249 32.500 -0.194 0.000 1.241 398 K HN 0.503 nan 8.250 nan 0.000 0.428 399 R N 1.368 121.909 120.500 0.068 0.000 3.251 399 R HA -0.238 4.103 4.340 0.002 0.000 0.249 399 R C -1.724 174.574 176.300 -0.004 0.000 0.949 399 R CA 0.991 57.132 56.100 0.068 0.000 0.645 399 R CB -1.560 28.729 30.300 -0.017 0.000 1.065 399 R HN 0.610 nan 8.270 nan 0.000 0.452 400 A N 1.142 124.020 122.820 0.098 0.000 2.527 400 A HA 0.793 5.114 4.320 0.002 0.000 0.293 400 A C -0.573 177.105 177.584 0.156 0.000 1.117 400 A CA -0.799 51.279 52.037 0.069 0.000 0.723 400 A CB 1.382 20.392 19.000 0.017 0.000 1.313 400 A HN 0.256 nan 8.150 nan 0.000 0.411 401 I N 1.989 122.637 120.570 0.131 0.000 2.382 401 I HA 0.288 4.459 4.170 0.002 0.000 0.285 401 I C -1.004 175.170 176.117 0.096 0.000 1.007 401 I CA -0.433 60.962 61.300 0.159 0.000 1.142 401 I CB 1.395 39.520 38.000 0.208 0.000 1.289 401 I HN 0.356 nan 8.210 nan 0.000 0.453 402 I N 5.211 125.826 120.570 0.074 0.000 2.307 402 I HA 0.242 4.414 4.170 0.002 0.000 0.287 402 I C 0.302 176.440 176.117 0.034 0.000 1.054 402 I CA -0.209 61.117 61.300 0.044 0.000 1.218 402 I CB 0.589 38.605 38.000 0.027 0.000 1.398 402 I HN 0.500 nan 8.210 nan 0.000 0.475 403 D N 5.768 126.184 120.400 0.025 0.000 2.371 403 D HA 0.057 4.698 4.640 0.002 0.000 0.242 403 D C 0.343 176.634 176.300 -0.015 0.000 1.218 403 D CA -0.173 53.832 54.000 0.008 0.000 0.945 403 D CB 1.001 41.794 40.800 -0.012 0.000 1.137 403 D HN 0.128 nan 8.370 nan 0.000 0.464 404 K N 1.869 122.252 120.400 -0.028 0.000 2.550 404 K HA -0.094 4.228 4.320 0.002 0.000 0.280 404 K C 0.293 176.851 176.600 -0.071 0.000 0.987 404 K CA 0.345 56.597 56.287 -0.059 0.000 1.048 404 K CB -0.174 32.293 32.500 -0.054 0.000 0.879 404 K HN 0.434 nan 8.250 nan 0.000 0.491 405 N N -1.599 117.024 118.700 -0.127 0.000 2.708 405 N HA -0.227 4.514 4.740 0.002 0.000 0.251 405 N C -0.174 175.299 175.510 -0.061 0.000 1.123 405 N CA 1.285 54.246 53.050 -0.147 0.000 0.739 405 N CB -1.731 36.675 38.487 -0.135 0.000 1.113 405 N HN 0.729 nan 8.380 nan 0.000 0.561 406 A N 0.535 123.332 122.820 -0.038 0.000 2.483 406 A HA 0.387 4.708 4.320 0.002 0.000 0.238 406 A C 0.696 178.277 177.584 -0.005 0.000 1.070 406 A CA 0.160 52.193 52.037 -0.007 0.000 0.770 406 A CB 0.340 19.342 19.000 0.003 0.000 1.008 406 A HN 0.292 nan 8.150 nan 0.000 0.497 407 R N 1.807 122.315 120.500 0.013 0.000 2.312 407 R HA 0.327 4.668 4.340 0.002 0.000 0.310 407 R C -1.072 175.242 176.300 0.022 0.000 1.064 407 R CA -0.373 55.739 56.100 0.019 0.000 0.983 407 R CB 0.806 31.125 30.300 0.031 0.000 1.139 407 R HN 0.540 nan 8.270 nan 0.000 0.536 408 I N 2.576 123.157 120.570 0.018 0.000 2.304 408 I HA 0.215 4.386 4.170 0.002 0.000 0.291 408 I C 1.252 177.381 176.117 0.020 0.000 1.018 408 I CA -0.276 61.035 61.300 0.019 0.000 1.260 408 I CB 0.823 38.832 38.000 0.015 0.000 1.390 408 I HN 0.585 nan 8.210 nan 0.000 0.475 409 G N 5.363 114.176 108.800 0.022 0.000 2.667 409 G HA2 0.136 4.097 3.960 0.002 0.000 0.250 409 G HA3 0.136 4.097 3.960 0.002 0.000 0.250 409 G C -0.115 174.797 174.900 0.020 0.000 1.212 409 G CA -0.421 44.692 45.100 0.022 0.000 0.874 409 G HN 0.553 nan 8.290 nan 0.000 0.561 410 D N 0.198 120.610 120.400 0.020 0.000 2.400 410 D HA 0.040 4.681 4.640 0.002 0.000 0.238 410 D C 0.881 177.193 176.300 0.019 0.000 1.157 410 D CA 0.276 54.288 54.000 0.019 0.000 0.889 410 D CB 0.390 41.200 40.800 0.017 0.000 1.199 410 D HN 0.423 nan 8.370 nan 0.000 0.436 411 N N -1.219 117.494 118.700 0.021 0.000 2.753 411 N HA -0.173 4.568 4.740 0.002 0.000 0.251 411 N C -0.524 175.001 175.510 0.025 0.000 1.097 411 N CA 0.347 53.411 53.050 0.023 0.000 0.786 411 N CB -1.436 37.062 38.487 0.018 0.000 1.137 411 N HN 0.154 nan 8.380 nan 0.000 0.566 412 V N 1.082 121.010 119.914 0.023 0.000 2.686 412 V HA 0.165 4.286 4.120 0.002 0.000 0.295 412 V C 0.683 176.789 176.094 0.021 0.000 1.055 412 V CA 0.155 62.462 62.300 0.012 0.000 1.050 412 V CB 1.537 33.362 31.823 0.003 0.000 0.984 412 V HN -0.010 nan 8.190 nan 0.000 0.482 413 K N 5.620 126.019 120.400 -0.001 0.000 2.502 413 K HA 0.542 4.863 4.320 0.002 0.000 0.254 413 K C -0.995 175.558 176.600 -0.079 0.000 0.947 413 K CA -0.235 56.049 56.287 -0.006 0.000 0.834 413 K CB 2.101 34.612 32.500 0.019 0.000 1.112 413 K HN 0.495 nan 8.250 nan 0.000 0.427 414 I N 5.595 126.095 120.570 -0.116 0.000 2.412 414 I HA 0.262 4.433 4.170 0.002 0.000 0.279 414 I C 1.245 177.247 176.117 -0.191 0.000 1.063 414 I CA -0.187 61.019 61.300 -0.156 0.000 1.193 414 I CB 0.289 38.208 38.000 -0.135 0.000 1.370 414 I HN 0.591 nan 8.210 nan 0.000 0.479 415 I N 1.360 121.825 120.570 -0.176 0.000 4.592 415 I HA 0.314 4.485 4.170 0.002 0.000 0.329 415 I C 0.740 176.788 176.117 -0.115 0.000 1.309 415 I CA -0.122 61.073 61.300 -0.175 0.000 1.243 415 I CB 0.322 38.215 38.000 -0.178 0.000 1.241 415 I HN 0.488 nan 8.210 nan 0.000 0.434 416 N N 3.504 122.139 118.700 -0.107 0.000 2.699 416 N HA -0.219 4.522 4.740 0.002 0.000 0.256 416 N C 0.645 176.122 175.510 -0.054 0.000 0.993 416 N CA 1.020 54.022 53.050 -0.080 0.000 0.759 416 N CB -0.705 37.734 38.487 -0.080 0.000 0.906 416 N HN 0.575 nan 8.380 nan 0.000 0.541 417 K N -0.149 120.223 120.400 -0.046 0.000 2.032 417 K HA -0.202 4.119 4.320 0.002 0.000 0.218 417 K C 0.580 177.168 176.600 -0.020 0.000 1.054 417 K CA 1.963 58.233 56.287 -0.028 0.000 0.941 417 K CB -0.160 32.328 32.500 -0.018 0.000 0.720 417 K HN 0.452 nan 8.250 nan 0.000 0.449 418 D N 0.713 121.102 120.400 -0.019 0.000 2.358 418 D HA -0.089 4.552 4.640 0.002 0.000 0.241 418 D C -0.175 176.115 176.300 -0.016 0.000 1.094 418 D CA 0.285 54.277 54.000 -0.013 0.000 0.907 418 D CB -0.761 40.033 40.800 -0.010 0.000 0.893 418 D HN 0.320 nan 8.370 nan 0.000 0.528 419 N N 0.580 119.267 118.700 -0.021 0.000 2.699 419 N HA -0.207 4.534 4.740 0.002 0.000 0.256 419 N C -0.624 174.871 175.510 -0.024 0.000 0.993 419 N CA -0.472 52.564 53.050 -0.024 0.000 0.759 419 N CB -0.487 37.990 38.487 -0.016 0.000 0.906 419 N HN -0.088 nan 8.380 nan 0.000 0.541 420 V N 1.773 121.671 119.914 -0.026 0.000 2.585 420 V HA -0.038 4.084 4.120 0.002 0.000 0.296 420 V C 1.439 177.512 176.094 -0.036 0.000 1.035 420 V CA 0.209 62.493 62.300 -0.026 0.000 1.084 420 V CB 1.675 33.487 31.823 -0.019 0.000 0.953 420 V HN 0.425 nan 8.190 nan 0.000 0.483 421 Q N 2.527 122.304 119.800 -0.038 0.000 2.089 421 Q HA 0.092 4.433 4.340 0.002 0.000 0.195 421 Q C 0.435 176.395 176.000 -0.066 0.000 0.963 421 Q CA 1.007 56.785 55.803 -0.043 0.000 0.834 421 Q CB 0.310 29.029 28.738 -0.031 0.000 0.906 421 Q HN 0.796 nan 8.270 nan 0.000 0.452 422 E N -1.123 119.025 120.200 -0.086 0.000 2.272 422 E HA 0.661 5.012 4.350 0.002 0.000 0.269 422 E C -1.762 174.723 176.600 -0.190 0.000 0.877 422 E CA -0.387 55.920 56.400 -0.156 0.000 0.755 422 E CB 2.216 31.842 29.700 -0.123 0.000 1.192 422 E HN 0.165 nan 8.360 nan 0.000 0.422 423 A N 1.963 124.582 122.820 -0.335 0.000 2.500 423 A HA 0.684 5.005 4.320 0.002 0.000 0.291 423 A C -1.266 176.008 177.584 -0.517 0.000 1.048 423 A CA -0.327 51.534 52.037 -0.292 0.000 0.791 423 A CB 1.162 20.091 19.000 -0.118 0.000 1.309 423 A HN 0.579 nan 8.150 nan 0.000 0.397 424 A N 3.006 125.607 122.820 -0.366 0.000 2.391 424 A HA 0.636 4.957 4.320 0.002 0.000 0.316 424 A C 0.188 177.700 177.584 -0.119 0.000 1.381 424 A CA -0.463 51.464 52.037 -0.183 0.000 0.998 424 A CB -0.070 18.975 19.000 0.076 0.000 1.147 424 A HN 0.558 nan 8.150 nan 0.000 0.545 425 R N 2.464 122.827 120.500 -0.228 0.000 2.816 425 R HA 0.161 4.502 4.340 0.002 0.000 0.382 425 R C 0.075 176.197 176.300 -0.296 0.000 1.140 425 R CA -0.143 55.708 56.100 -0.414 0.000 1.050 425 R CB -0.053 29.620 30.300 -1.044 0.000 1.396 425 R HN 0.807 nan 8.270 nan 0.000 0.583 426 E N 0.254 120.429 120.200 -0.042 0.000 2.114 426 E HA -0.206 4.145 4.350 0.002 0.000 0.199 426 E C 1.712 178.299 176.600 -0.021 0.000 1.008 426 E CA 2.665 59.071 56.400 0.009 0.000 0.810 426 E CB -0.078 29.674 29.700 0.086 0.000 0.739 426 E HN 0.440 nan 8.360 nan 0.000 0.456 427 T N -0.779 113.757 114.554 -0.030 0.000 2.803 427 T HA -0.175 4.176 4.350 0.002 0.000 0.269 427 T C 1.118 175.811 174.700 -0.012 0.000 1.052 427 T CA 1.533 63.624 62.100 -0.015 0.000 1.136 427 T CB -0.183 68.676 68.868 -0.015 0.000 0.864 427 T HN -0.020 nan 8.240 nan 0.000 0.467 428 D N 1.087 121.455 120.400 -0.053 0.000 2.339 428 D HA 0.280 4.921 4.640 0.002 0.000 0.217 428 D C 1.572 177.943 176.300 0.118 0.000 1.050 428 D CA 0.748 54.764 54.000 0.025 0.000 0.856 428 D CB 0.064 40.889 40.800 0.043 0.000 0.922 428 D HN 0.670 nan 8.370 nan 0.000 0.518 429 G N 0.843 109.679 108.800 0.059 0.000 2.141 429 G HA2 -0.253 3.708 3.960 0.002 0.000 0.231 429 G HA3 -0.253 3.708 3.960 0.002 0.000 0.231 429 G C 0.011 175.043 174.900 0.220 0.000 0.984 429 G CA 0.447 45.621 45.100 0.125 0.000 0.660 429 G HN 0.462 nan 8.290 nan 0.000 0.525 430 Y N -2.865 117.476 120.300 0.069 0.000 2.705 430 Y HA 0.824 5.374 4.550 0.002 0.000 0.332 430 Y C -1.243 174.773 175.900 0.193 0.000 1.221 430 Y CA -2.814 55.342 58.100 0.093 0.000 1.059 430 Y CB 1.115 39.608 38.460 0.055 0.000 1.298 430 Y HN 0.541 nan 8.280 nan 0.000 0.459 431 F N 2.229 122.286 119.950 0.179 0.000 2.605 431 F HA 0.670 5.197 4.527 0.001 0.000 0.320 431 F C -1.839 174.058 175.800 0.161 0.000 1.159 431 F CA -1.053 57.003 58.000 0.094 0.000 0.999 431 F CB 1.343 40.370 39.000 0.045 0.000 1.258 431 F HN 0.536 nan 8.300 nan 0.000 0.464 432 I N 5.410 125.883 120.570 -0.162 0.000 2.359 432 I HA 0.430 4.601 4.170 0.002 0.000 0.294 432 I C -0.834 175.175 176.117 -0.181 0.000 0.987 432 I CA -0.817 60.441 61.300 -0.071 0.000 1.225 432 I CB 1.806 39.784 38.000 -0.036 0.000 1.366 432 I HN 0.437 nan 8.210 nan 0.000 0.466 433 K N 3.658 124.066 120.400 0.013 0.000 2.482 433 K HA 0.410 4.732 4.320 0.002 0.000 0.251 433 K C 0.013 176.624 176.600 0.019 0.000 0.936 433 K CA -0.413 55.910 56.287 0.060 0.000 0.791 433 K CB 1.583 34.230 32.500 0.246 0.000 1.213 433 K HN 0.509 nan 8.250 nan 0.000 0.428 434 S N 2.452 118.154 115.700 0.004 0.000 3.473 434 S HA -0.202 4.269 4.470 0.002 0.000 0.339 434 S C 0.967 175.539 174.600 -0.046 0.000 1.148 434 S CA 1.452 59.645 58.200 -0.011 0.000 0.969 434 S CB -1.921 61.282 63.200 0.004 0.000 0.936 434 S HN 1.459 nan 8.310 nan 0.000 0.530 435 G N -0.427 108.342 108.800 -0.052 0.000 2.176 435 G HA2 -0.304 3.657 3.960 0.002 0.000 0.253 435 G HA3 -0.304 3.657 3.960 0.002 0.000 0.253 435 G C 0.022 174.863 174.900 -0.099 0.000 0.979 435 G CA 0.223 45.284 45.100 -0.066 0.000 0.641 435 G HN 0.731 nan 8.290 nan 0.000 0.530 436 I N 1.625 122.125 120.570 -0.117 0.000 2.325 436 I HA 0.380 4.551 4.170 0.002 0.000 0.291 436 I C 0.658 176.744 176.117 -0.052 0.000 1.019 436 I CA -0.941 60.259 61.300 -0.167 0.000 1.302 436 I CB 1.704 39.530 38.000 -0.290 0.000 1.401 436 I HN -0.116 nan 8.210 nan 0.000 0.485 437 V N 5.861 125.747 119.914 -0.047 0.000 2.455 437 V HA 0.145 4.266 4.120 0.002 0.000 0.273 437 V C 0.391 176.521 176.094 0.060 0.000 1.045 437 V CA 0.032 62.338 62.300 0.011 0.000 0.976 437 V CB 0.944 32.723 31.823 -0.073 0.000 0.993 437 V HN 0.710 nan 8.190 nan 0.000 0.475 438 T N 5.095 119.736 114.554 0.145 0.000 2.788 438 T HA 0.379 4.730 4.350 0.002 0.000 0.296 438 T C -0.143 174.646 174.700 0.149 0.000 1.009 438 T CA -0.293 61.887 62.100 0.132 0.000 0.949 438 T CB 1.269 70.212 68.868 0.126 0.000 0.946 438 T HN 0.335 nan 8.240 nan 0.000 0.453 439 V N 5.521 125.495 119.914 0.101 0.000 2.555 439 V HA 0.260 4.381 4.120 0.002 0.000 0.286 439 V C 0.769 176.899 176.094 0.060 0.000 1.044 439 V CA -0.552 61.811 62.300 0.104 0.000 1.026 439 V CB 0.473 32.333 31.823 0.062 0.000 0.981 439 V HN 0.769 nan 8.190 nan 0.000 0.480 440 I N 4.409 125.010 120.570 0.051 0.000 2.754 440 I HA 0.120 4.291 4.170 0.002 0.000 0.285 440 I C 0.898 177.007 176.117 -0.012 0.000 1.166 440 I CA 0.007 61.299 61.300 -0.013 0.000 1.417 440 I CB 0.322 38.304 38.000 -0.031 0.000 1.382 440 I HN 0.613 nan 8.210 nan 0.000 0.588 441 K N 5.167 125.546 120.400 -0.035 0.000 2.524 441 K HA -0.131 4.190 4.320 0.002 0.000 0.279 441 K C 0.142 176.740 176.600 -0.004 0.000 0.993 441 K CA 0.315 56.589 56.287 -0.022 0.000 1.030 441 K CB 0.256 32.740 32.500 -0.027 0.000 0.891 441 K HN 0.682 nan 8.250 nan 0.000 0.488 442 D N -0.172 120.231 120.400 0.004 0.000 3.059 442 D HA -0.222 4.419 4.640 0.002 0.000 0.213 442 D C -0.387 175.929 176.300 0.027 0.000 1.144 442 D CA 1.500 55.514 54.000 0.023 0.000 0.975 442 D CB -1.185 39.637 40.800 0.036 0.000 1.125 442 D HN 0.679 nan 8.370 nan 0.000 0.412 443 A N -0.062 122.773 122.820 0.024 0.000 2.351 443 A HA 0.540 4.861 4.320 0.002 0.000 0.257 443 A C 0.098 177.706 177.584 0.040 0.000 1.087 443 A CA -0.317 51.742 52.037 0.036 0.000 0.798 443 A CB 0.762 19.791 19.000 0.048 0.000 1.033 443 A HN 0.215 nan 8.150 nan 0.000 0.488 444 L N 2.630 123.881 121.223 0.046 0.000 2.305 444 L HA 0.538 4.880 4.340 0.002 0.000 0.284 444 L C -1.098 175.804 176.870 0.053 0.000 1.013 444 L CA -0.269 54.597 54.840 0.044 0.000 0.819 444 L CB 1.173 43.257 42.059 0.041 0.000 1.227 444 L HN 0.504 nan 8.230 nan 0.000 0.417 445 I N 7.170 127.769 120.570 0.048 0.000 2.337 445 I HA 0.368 4.539 4.170 0.002 0.000 0.285 445 I C -2.089 174.051 176.117 0.038 0.000 1.041 445 I CA -2.269 59.061 61.300 0.051 0.000 1.199 445 I CB 0.868 38.891 38.000 0.037 0.000 1.370 445 I HN 0.445 nan 8.210 nan 0.000 0.470 446 P HA -0.048 nan 4.420 nan 0.000 0.267 446 P C 0.342 177.658 177.300 0.026 0.000 1.195 446 P CA 0.320 63.439 63.100 0.033 0.000 0.773 446 P CB 0.557 32.278 31.700 0.035 0.000 0.837 447 S N 1.601 117.315 115.700 0.024 0.000 2.558 447 S HA 0.284 4.755 4.470 0.002 0.000 0.288 447 S C 1.609 176.220 174.600 0.019 0.000 1.318 447 S CA 1.132 59.344 58.200 0.020 0.000 1.056 447 S CB -1.094 62.118 63.200 0.019 0.000 0.853 447 S HN 0.872 nan 8.310 nan 0.000 0.505 448 G N 3.929 112.738 108.800 0.016 0.000 2.267 448 G HA2 -0.226 3.735 3.960 0.002 0.000 0.257 448 G HA3 -0.226 3.735 3.960 0.002 0.000 0.257 448 G C 0.339 175.246 174.900 0.012 0.000 0.998 448 G CA 0.145 45.254 45.100 0.015 0.000 0.620 448 G HN 0.677 nan 8.290 nan 0.000 0.529 449 I N 1.452 122.029 120.570 0.012 0.000 2.872 449 I HA 0.223 4.394 4.170 0.002 0.000 0.291 449 I C 1.031 177.140 176.117 -0.014 0.000 1.216 449 I CA 0.500 61.804 61.300 0.006 0.000 1.424 449 I CB 0.415 38.422 38.000 0.013 0.000 1.351 449 I HN 0.132 nan 8.210 nan 0.000 0.592 450 I N 6.760 127.316 120.570 -0.023 0.000 2.498 450 I HA 0.455 4.627 4.170 0.002 0.000 0.290 450 I C -0.074 175.994 176.117 -0.083 0.000 1.032 450 I CA -0.371 60.902 61.300 -0.044 0.000 1.073 450 I CB 1.994 39.981 38.000 -0.022 0.000 1.251 450 I HN 0.375 nan 8.210 nan 0.000 0.426 451 I N 0.000 120.480 120.570 -0.150 0.000 2.984 451 I HA 0.000 4.171 4.170 0.002 0.000 0.288 451 I CA 0.000 61.151 61.300 -0.249 0.000 1.566 451 I CB 0.000 37.672 38.000 -0.547 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494