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 3epk_1_A DATA FIRST_RESID 13 DATA SEQUENCE SKKVIVIAGT TGVGKSQLSI QLAQKFNGEV INSDSMQVYK DIPIITNKHP DATA SEQUENCE LQEREGIPHH VMNHVDWSEE YYSHRFETEC MNAIEDIHRR GKIPIVVGGT DATA SEQUENCE HYYLQTLFNK RVDTKSSERK LTRKQLDILE STDPDVIYNT LVKCDPDIAT DATA SEQUENCE KYHPNDYRRV QRMLEIYYKT GKKPSETFNE QKITLKFDTL FLWLYSKPEP DATA SEQUENCE LFQRLDDRVD DMLERGALQE IKQLYEYYSQ NKFTPEQCEN GVWQVIGFKE DATA SEQUENCE FLPWLTXXXX XXXVKLEDCI ERMKTRTRQY AKRQVKWIKK MLIPDIKGDI DATA SEQUENCE YLLDATDLSQ WDTNASQRAI AISNDFISNR PIKQERAPKA LEELLSKGET DATA SEQUENCE TMKKLDDWTH YTCNVCRNAD GKNVVAIGEK YWKIHLGSRR HKSNLKRNTR DATA SEQUENCE QADFEKWKI 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.552 174.600 -0.080 0.000 1.055 13 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 13 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 14 K N 2.311 122.663 120.400 -0.081 0.000 2.402 14 K HA 0.313 4.634 4.320 0.000 0.000 0.279 14 K C -0.166 176.409 176.600 -0.042 0.000 1.082 14 K CA 0.302 56.446 56.287 -0.239 0.000 1.080 14 K CB -0.057 32.158 32.500 -0.476 0.000 0.899 14 K HN 0.312 nan 8.250 nan 0.000 0.469 15 K N 1.514 121.868 120.400 -0.076 0.000 2.154 15 K HA 0.388 4.708 4.320 0.000 0.000 0.264 15 K C -0.319 176.424 176.600 0.238 0.000 1.008 15 K CA -0.624 55.674 56.287 0.018 0.000 0.937 15 K CB 1.228 33.524 32.500 -0.340 0.000 1.002 15 K HN 0.160 nan 8.250 nan 0.000 0.469 16 V N 3.789 123.906 119.914 0.338 0.000 2.610 16 V HA 0.336 4.456 4.120 0.000 0.000 0.298 16 V C -0.251 175.890 176.094 0.079 0.000 1.067 16 V CA -0.730 61.653 62.300 0.139 0.000 0.894 16 V CB 1.611 33.441 31.823 0.013 0.000 1.015 16 V HN 0.589 nan 8.190 nan 0.000 0.432 17 I N 4.434 125.003 120.570 -0.001 0.000 2.428 17 I HA 0.621 4.791 4.170 0.000 0.000 0.296 17 I C -0.437 175.565 176.117 -0.192 0.000 0.985 17 I CA -0.838 60.375 61.300 -0.146 0.000 1.260 17 I CB 1.983 39.925 38.000 -0.096 0.000 1.389 17 I HN 0.415 nan 8.210 nan 0.000 0.484 18 V N 7.793 127.536 119.914 -0.285 0.000 2.525 18 V HA 0.504 4.624 4.120 0.000 0.000 0.299 18 V C -0.681 175.357 176.094 -0.093 0.000 1.034 18 V CA -0.347 61.812 62.300 -0.236 0.000 0.863 18 V CB 1.724 33.262 31.823 -0.476 0.000 0.999 18 V HN 0.523 nan 8.190 nan 0.000 0.423 19 I N 7.191 127.764 120.570 0.004 0.000 2.312 19 I HA 0.730 4.900 4.170 0.000 0.000 0.290 19 I C 0.498 176.711 176.117 0.159 0.000 1.008 19 I CA -0.120 61.235 61.300 0.092 0.000 1.226 19 I CB 1.492 39.541 38.000 0.082 0.000 1.371 19 I HN 0.794 nan 8.210 nan 0.000 0.468 20 A N 4.791 127.774 122.820 0.272 0.000 2.346 20 A HA 1.032 5.352 4.320 0.000 0.000 0.313 20 A C -0.060 177.823 177.584 0.499 0.000 1.140 20 A CA -0.415 51.857 52.037 0.392 0.000 0.826 20 A CB 1.742 21.012 19.000 0.451 0.000 1.332 20 A HN 0.862 nan 8.150 nan 0.000 0.457 21 G N -0.975 108.217 108.800 0.653 0.000 2.339 21 G HA2 0.550 4.511 3.960 0.000 0.000 0.302 21 G HA3 0.550 4.511 3.960 0.000 0.000 0.302 21 G C -0.298 174.858 174.900 0.428 0.000 1.425 21 G CA 0.102 45.546 45.100 0.574 0.000 0.899 21 G HN 1.727 nan 8.290 nan 0.000 0.619 22 T N -1.868 112.887 114.554 0.334 0.000 2.748 22 T HA 0.520 4.871 4.350 0.000 0.000 0.304 22 T C 0.985 175.732 174.700 0.079 0.000 1.041 22 T CA 0.776 62.967 62.100 0.150 0.000 1.033 22 T CB 1.290 70.230 68.868 0.120 0.000 0.995 22 T HN 1.645 nan 8.240 nan 0.000 0.536 23 T N 0.086 114.619 114.554 -0.035 0.000 2.888 23 T HA 0.420 4.770 4.350 0.000 0.000 0.301 23 T C 1.362 176.096 174.700 0.057 0.000 1.001 23 T CA 0.868 62.982 62.100 0.023 0.000 1.147 23 T CB -0.960 67.935 68.868 0.044 0.000 0.931 23 T HN 1.976 nan 8.240 nan 0.000 0.541 24 G N 2.701 111.539 108.800 0.062 0.000 2.165 24 G HA2 -0.214 3.747 3.960 0.000 0.000 0.226 24 G HA3 -0.214 3.747 3.960 0.000 0.000 0.226 24 G C 0.551 175.479 174.900 0.046 0.000 1.035 24 G CA 0.387 45.517 45.100 0.050 0.000 0.744 24 G HN 1.725 nan 8.290 nan 0.000 0.501 25 V N -3.559 116.401 119.914 0.076 0.000 3.661 25 V HA 0.675 4.795 4.120 0.000 0.000 0.271 25 V C 1.721 177.914 176.094 0.166 0.000 1.315 25 V CA 1.144 63.512 62.300 0.113 0.000 1.072 25 V CB 0.360 32.274 31.823 0.151 0.000 0.830 25 V HN 2.219 nan 8.190 nan 0.000 0.443 26 G N 0.976 109.831 108.800 0.091 0.000 2.141 26 G HA2 -0.219 3.742 3.960 0.000 0.000 0.195 26 G HA3 -0.219 3.742 3.960 0.000 0.000 0.195 26 G C 0.559 175.577 174.900 0.196 0.000 1.012 26 G CA 0.413 45.538 45.100 0.042 0.000 0.696 26 G HN 0.457 nan 8.290 nan 0.000 0.508 27 K N 0.318 120.806 120.400 0.148 0.000 2.009 27 K HA -0.081 4.239 4.320 0.000 0.000 0.210 27 K C 2.672 179.310 176.600 0.064 0.000 1.049 27 K CA 1.798 58.170 56.287 0.141 0.000 0.929 27 K CB -0.283 32.283 32.500 0.110 0.000 0.714 27 K HN 0.337 nan 8.250 nan 0.000 0.440 28 S N 1.174 116.837 115.700 -0.060 0.000 2.359 28 S HA -0.226 4.245 4.470 0.000 0.000 0.224 28 S C 2.015 176.464 174.600 -0.252 0.000 1.035 28 S CA 1.239 59.306 58.200 -0.221 0.000 1.018 28 S CB -0.231 62.676 63.200 -0.489 0.000 0.876 28 S HN 0.337 nan 8.310 nan 0.000 0.448 29 Q N 0.145 119.809 119.800 -0.227 0.000 2.135 29 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 29 Q C 2.195 178.312 176.000 0.196 0.000 0.981 29 Q CA 1.246 57.038 55.803 -0.018 0.000 0.856 29 Q CB -0.179 28.515 28.738 -0.072 0.000 0.902 29 Q HN 0.450 nan 8.270 nan 0.000 0.425 30 L N 0.379 121.785 121.223 0.305 0.000 2.072 30 L HA -0.122 4.218 4.340 0.000 0.000 0.205 30 L C 2.428 179.409 176.870 0.186 0.000 1.079 30 L CA 2.100 57.145 54.840 0.341 0.000 0.752 30 L CB -0.647 41.603 42.059 0.318 0.000 0.906 30 L HN 0.281 nan 8.230 nan 0.000 0.436 31 S N -0.307 115.467 115.700 0.123 0.000 2.387 31 S HA -0.216 4.255 4.470 0.000 0.000 0.230 31 S C 1.987 176.646 174.600 0.098 0.000 1.035 31 S CA 1.543 59.792 58.200 0.081 0.000 1.014 31 S CB -0.855 62.364 63.200 0.031 0.000 0.836 31 S HN 0.388 nan 8.310 nan 0.000 0.466 32 I N 2.371 123.018 120.570 0.129 0.000 2.163 32 I HA -0.137 4.034 4.170 0.000 0.000 0.240 32 I C 2.935 179.136 176.117 0.141 0.000 1.081 32 I CA 1.363 62.757 61.300 0.157 0.000 1.353 32 I CB -1.855 36.272 38.000 0.212 0.000 1.054 32 I HN 0.447 nan 8.210 nan 0.000 0.407 33 Q N 0.549 120.443 119.800 0.156 0.000 2.062 33 Q HA -0.225 4.116 4.340 0.000 0.000 0.209 33 Q C 2.423 178.497 176.000 0.124 0.000 0.996 33 Q CA 1.641 57.526 55.803 0.136 0.000 0.859 33 Q CB -0.349 28.491 28.738 0.171 0.000 0.920 33 Q HN 0.476 nan 8.270 nan 0.000 0.415 34 L N 0.051 121.378 121.223 0.173 0.000 2.083 34 L HA -0.195 4.145 4.340 0.000 0.000 0.209 34 L C 2.564 179.592 176.870 0.264 0.000 1.083 34 L CA 0.852 55.862 54.840 0.283 0.000 0.752 34 L CB -0.697 41.513 42.059 0.252 0.000 0.899 34 L HN 0.243 nan 8.230 nan 0.000 0.433 35 A N -0.064 122.852 122.820 0.159 0.000 1.883 35 A HA -0.263 4.057 4.320 0.000 0.000 0.217 35 A C 2.230 179.873 177.584 0.098 0.000 1.186 35 A CA 1.767 53.876 52.037 0.121 0.000 0.624 35 A CB -0.478 18.572 19.000 0.083 0.000 0.822 35 A HN 0.511 nan 8.150 nan 0.000 0.444 36 Q N -0.756 119.086 119.800 0.068 0.000 1.942 36 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 36 Q C 2.199 178.174 176.000 -0.042 0.000 0.987 36 Q CA 1.630 57.447 55.803 0.023 0.000 0.844 36 Q CB -0.357 28.393 28.738 0.019 0.000 0.911 36 Q HN 0.557 nan 8.270 nan 0.000 0.423 37 K N 0.685 121.010 120.400 -0.126 0.000 2.107 37 K HA -0.186 4.134 4.320 0.000 0.000 0.211 37 K C 0.988 177.255 176.600 -0.556 0.000 1.049 37 K CA 1.641 57.693 56.287 -0.390 0.000 0.927 37 K CB -0.155 31.998 32.500 -0.577 0.000 0.714 37 K HN 0.158 nan 8.250 nan 0.000 0.452 38 F N -0.057 119.909 119.950 0.026 0.000 2.654 38 F HA 0.279 4.806 4.527 0.000 0.000 0.303 38 F C -0.198 175.613 175.800 0.019 0.000 1.099 38 F CA -0.450 57.564 58.000 0.022 0.000 1.270 38 F CB -0.532 38.486 39.000 0.031 0.000 1.024 38 F HN 0.070 nan 8.300 nan 0.000 0.548 39 N N 1.135 119.907 118.700 0.120 0.000 2.537 39 N HA -0.071 4.670 4.740 0.000 0.000 0.286 39 N C -0.440 175.126 175.510 0.095 0.000 1.245 39 N CA 0.993 54.094 53.050 0.085 0.000 0.704 39 N CB -0.771 37.755 38.487 0.065 0.000 0.910 39 N HN 0.594 nan 8.380 nan 0.000 0.542 40 G N 1.159 110.011 108.800 0.086 0.000 2.708 40 G HA2 0.684 4.644 3.960 0.000 0.000 0.289 40 G HA3 0.684 4.644 3.960 0.000 0.000 0.289 40 G C -1.615 173.307 174.900 0.036 0.000 1.416 40 G CA -0.808 44.327 45.100 0.057 0.000 0.829 40 G HN 0.334 nan 8.290 nan 0.000 0.480 41 E N -0.449 119.752 120.200 0.002 0.000 2.266 41 E HA 0.493 4.843 4.350 0.000 0.000 0.268 41 E C -0.948 175.615 176.600 -0.062 0.000 0.879 41 E CA -0.845 55.561 56.400 0.011 0.000 0.762 41 E CB 3.022 32.788 29.700 0.111 0.000 1.199 41 E HN 0.218 nan 8.360 nan 0.000 0.422 42 V N 2.950 122.756 119.914 -0.180 0.000 2.649 42 V HA 0.233 4.353 4.120 0.000 0.000 0.292 42 V C 0.175 176.194 176.094 -0.125 0.000 1.055 42 V CA -0.077 62.052 62.300 -0.286 0.000 1.023 42 V CB 0.535 31.905 31.823 -0.755 0.000 0.992 42 V HN 0.568 nan 8.190 nan 0.000 0.480 43 I N 4.761 125.283 120.570 -0.081 0.000 2.495 43 I HA 0.253 4.423 4.170 0.000 0.000 0.277 43 I C 0.356 176.496 176.117 0.040 0.000 1.045 43 I CA -0.254 61.035 61.300 -0.019 0.000 1.135 43 I CB 0.900 38.842 38.000 -0.097 0.000 1.241 43 I HN 0.689 nan 8.210 nan 0.000 0.469 44 N N 3.838 122.580 118.700 0.070 0.000 2.407 44 N HA -0.031 4.709 4.740 0.000 0.000 0.250 44 N C 0.280 175.929 175.510 0.231 0.000 1.236 44 N CA 0.617 53.734 53.050 0.111 0.000 0.879 44 N CB 0.929 39.476 38.487 0.100 0.000 1.088 44 N HN 0.628 nan 8.380 nan 0.000 0.450 45 S N 0.992 116.792 115.700 0.166 0.000 2.835 45 S HA 0.092 4.562 4.470 0.000 0.000 0.248 45 S C -0.666 173.888 174.600 -0.077 0.000 1.070 45 S CA -0.862 57.417 58.200 0.131 0.000 1.090 45 S CB 0.118 63.366 63.200 0.080 0.000 0.978 45 S HN 0.573 nan 8.310 nan 0.000 0.510 46 D N 1.922 122.300 120.400 -0.036 0.000 2.427 46 D HA 0.238 4.879 4.640 0.000 0.000 0.226 46 D C 1.063 177.289 176.300 -0.123 0.000 1.076 46 D CA -0.040 53.901 54.000 -0.098 0.000 0.849 46 D CB 1.902 42.675 40.800 -0.044 0.000 1.052 46 D HN 0.254 nan 8.370 nan 0.000 0.515 47 S N 3.787 119.385 115.700 -0.171 0.000 2.444 47 S HA -0.203 4.267 4.470 0.000 0.000 0.244 47 S C 1.584 176.108 174.600 -0.126 0.000 1.025 47 S CA 1.269 59.415 58.200 -0.091 0.000 0.995 47 S CB -0.013 63.089 63.200 -0.162 0.000 0.781 47 S HN 0.554 nan 8.310 nan 0.000 0.496 48 M N -0.077 119.464 119.600 -0.097 0.000 2.615 48 M HA 0.226 4.706 4.480 0.000 0.000 0.262 48 M C 1.891 178.171 176.300 -0.033 0.000 1.198 48 M CA 0.543 55.842 55.300 -0.001 0.000 1.165 48 M CB -1.006 31.595 32.600 0.002 0.000 1.310 48 M HN 0.368 nan 8.290 nan 0.000 0.494 49 Q N 1.025 120.786 119.800 -0.065 0.000 2.541 49 Q HA -0.041 4.299 4.340 0.000 0.000 0.215 49 Q C 1.710 177.668 176.000 -0.070 0.000 0.977 49 Q CA 0.852 56.638 55.803 -0.029 0.000 0.934 49 Q CB -0.159 28.581 28.738 0.004 0.000 0.988 49 Q HN 0.519 nan 8.270 nan 0.000 0.521 50 V N -3.658 116.096 119.914 -0.267 0.000 3.623 50 V HA 0.043 4.163 4.120 0.000 0.000 0.271 50 V C 0.417 176.283 176.094 -0.381 0.000 1.248 50 V CA 0.131 62.221 62.300 -0.350 0.000 1.156 50 V CB -0.831 30.496 31.823 -0.827 0.000 0.870 50 V HN 0.057 nan 8.190 nan 0.000 0.453 51 Y N 0.836 121.108 120.300 -0.046 0.000 2.352 51 Y HA 0.510 5.061 4.550 0.001 0.000 0.326 51 Y C 1.049 177.034 175.900 0.142 0.000 1.166 51 Y CA -1.178 56.937 58.100 0.024 0.000 1.182 51 Y CB 0.783 39.196 38.460 -0.079 0.000 1.216 51 Y HN -0.074 nan 8.280 nan 0.000 0.474 52 K N 3.074 123.719 120.400 0.408 0.000 2.527 52 K HA -0.115 4.205 4.320 0.000 0.000 0.278 52 K C 0.143 176.952 176.600 0.350 0.000 0.981 52 K CA 0.608 57.050 56.287 0.259 0.000 1.009 52 K CB 0.085 32.604 32.500 0.032 0.000 0.895 52 K HN 0.829 nan 8.250 nan 0.000 0.493 53 D N 0.958 121.469 120.400 0.186 0.000 3.424 53 D HA -0.360 4.280 4.640 0.000 0.000 0.162 53 D C 0.883 177.317 176.300 0.223 0.000 1.055 53 D CA 1.652 55.759 54.000 0.179 0.000 1.016 53 D CB -0.477 40.417 40.800 0.157 0.000 0.500 53 D HN 0.858 nan 8.370 nan 0.000 0.501 54 I N 1.101 121.823 120.570 0.253 0.000 5.071 54 I HA -0.226 3.944 4.170 0.000 0.000 0.126 54 I C -1.344 174.822 176.117 0.082 0.000 1.290 54 I CA 0.447 61.839 61.300 0.154 0.000 2.644 54 I CB -0.137 37.893 38.000 0.051 0.000 2.208 54 I HN 0.255 nan 8.210 nan 0.000 0.322 55 P HA -0.092 nan 4.420 nan 0.000 0.215 55 P C 1.659 178.983 177.300 0.040 0.000 1.160 55 P CA 0.981 64.113 63.100 0.053 0.000 0.869 55 P CB 0.342 32.069 31.700 0.045 0.000 0.782 56 I N 1.537 122.128 120.570 0.035 0.000 2.074 56 I HA -0.277 3.894 4.170 0.000 0.000 0.238 56 I C 2.708 178.842 176.117 0.028 0.000 1.037 56 I CA 1.850 63.167 61.300 0.027 0.000 1.301 56 I CB -1.340 36.672 38.000 0.020 0.000 1.016 56 I HN -0.037 nan 8.210 nan 0.000 0.400 57 I N -3.349 117.235 120.570 0.023 0.000 2.439 57 I HA -0.169 4.001 4.170 0.000 0.000 0.251 57 I C 2.238 178.372 176.117 0.027 0.000 1.139 57 I CA 1.807 63.124 61.300 0.028 0.000 1.438 57 I CB -0.931 37.084 38.000 0.025 0.000 1.085 57 I HN 0.139 nan 8.210 nan 0.000 0.427 58 T N 1.534 116.099 114.554 0.018 0.000 3.160 58 T HA -0.009 4.341 4.350 0.000 0.000 0.257 58 T C 0.594 175.317 174.700 0.038 0.000 1.147 58 T CA 0.419 62.529 62.100 0.018 0.000 1.064 58 T CB -1.052 67.824 68.868 0.013 0.000 0.949 58 T HN 0.636 nan 8.240 nan 0.000 0.526 59 N N 2.017 120.744 118.700 0.045 0.000 2.629 59 N HA -0.168 4.573 4.740 0.000 0.000 0.278 59 N C -0.738 174.814 175.510 0.070 0.000 1.102 59 N CA 0.678 53.762 53.050 0.057 0.000 0.759 59 N CB -0.624 37.901 38.487 0.062 0.000 0.911 59 N HN 0.485 nan 8.380 nan 0.000 0.553 60 K N 1.117 121.558 120.400 0.068 0.000 2.087 60 K HA 0.167 4.487 4.320 0.000 0.000 0.255 60 K C -0.174 176.500 176.600 0.123 0.000 0.988 60 K CA -0.803 55.535 56.287 0.085 0.000 0.915 60 K CB 0.627 33.162 32.500 0.059 0.000 1.043 60 K HN 0.357 nan 8.250 nan 0.000 0.457 61 H N 3.398 122.472 119.070 0.007 0.000 2.742 61 H HA 0.129 4.685 4.556 0.000 0.000 0.302 61 H C -2.130 173.170 175.328 -0.047 0.000 1.069 61 H CA -1.897 54.148 56.048 -0.005 0.000 1.446 61 H CB 0.408 30.188 29.762 0.029 0.000 1.462 61 H HN 0.270 nan 8.280 nan 0.000 0.499 62 P HA -0.112 nan 4.420 nan 0.000 0.266 62 P C 0.689 177.842 177.300 -0.245 0.000 1.195 62 P CA -0.151 62.827 63.100 -0.205 0.000 0.768 62 P CB 1.180 32.769 31.700 -0.185 0.000 0.838 63 L N 3.169 124.294 121.223 -0.163 0.000 2.013 63 L HA -0.232 4.108 4.340 0.000 0.000 0.212 63 L C 2.553 179.344 176.870 -0.132 0.000 1.073 63 L CA 2.165 56.915 54.840 -0.149 0.000 0.753 63 L CB -1.592 40.404 42.059 -0.105 0.000 0.890 63 L HN 0.500 nan 8.230 nan 0.000 0.432 64 Q N -0.378 119.352 119.800 -0.117 0.000 2.591 64 Q HA -0.136 4.204 4.340 0.000 0.000 0.219 64 Q C 0.580 176.513 176.000 -0.111 0.000 0.981 64 Q CA 1.247 56.994 55.803 -0.093 0.000 0.945 64 Q CB -0.340 28.353 28.738 -0.076 0.000 0.985 64 Q HN 0.549 nan 8.270 nan 0.000 0.542 65 E N 0.039 120.134 120.200 -0.175 0.000 2.846 65 E HA 0.187 4.537 4.350 0.000 0.000 0.211 65 E C 0.330 176.862 176.600 -0.112 0.000 0.975 65 E CA -0.191 56.093 56.400 -0.194 0.000 1.211 65 E CB 0.666 30.126 29.700 -0.400 0.000 1.052 65 E HN 0.273 nan 8.360 nan 0.000 0.487 66 R N 0.991 121.456 120.500 -0.058 0.000 2.397 66 R HA 0.069 4.410 4.340 0.000 0.000 0.241 66 R C -0.212 176.143 176.300 0.091 0.000 0.914 66 R CA -0.003 56.139 56.100 0.070 0.000 1.071 66 R CB 0.447 30.718 30.300 -0.050 0.000 1.116 66 R HN -0.018 nan 8.270 nan 0.000 0.524 67 E N -0.186 120.040 120.200 0.043 0.000 2.604 67 E HA -0.251 4.100 4.350 0.000 0.000 0.255 67 E C 0.831 177.457 176.600 0.043 0.000 1.164 67 E CA 1.277 57.703 56.400 0.042 0.000 0.737 67 E CB -1.865 27.872 29.700 0.062 0.000 1.317 67 E HN 0.703 nan 8.360 nan 0.000 0.417 68 G N -0.430 108.390 108.800 0.033 0.000 2.184 68 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 68 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 68 G C 0.377 175.319 174.900 0.070 0.000 0.975 68 G CA 0.187 45.307 45.100 0.032 0.000 0.642 68 G HN 0.340 nan 8.290 nan 0.000 0.536 69 I N 2.043 122.686 120.570 0.122 0.000 2.662 69 I HA 0.137 4.307 4.170 0.000 0.000 0.285 69 I C -1.565 174.706 176.117 0.257 0.000 1.161 69 I CA -1.947 59.453 61.300 0.166 0.000 1.415 69 I CB 0.003 38.121 38.000 0.198 0.000 1.385 69 I HN -0.074 nan 8.210 nan 0.000 0.552 70 P HA 0.072 nan 4.420 nan 0.000 0.266 70 P C -0.911 176.481 177.300 0.154 0.000 1.195 70 P CA 0.499 63.667 63.100 0.114 0.000 0.768 70 P CB 0.376 32.114 31.700 0.063 0.000 0.838 71 H N 1.055 119.998 119.070 -0.213 0.000 2.600 71 H HA 0.482 5.039 4.556 0.000 0.000 0.357 71 H C 0.055 175.154 175.328 -0.382 0.000 1.106 71 H CA -0.258 55.702 56.048 -0.146 0.000 1.193 71 H CB 1.033 30.757 29.762 -0.062 0.000 1.594 71 H HN 0.489 nan 8.280 nan 0.000 0.526 72 H N 0.634 119.684 119.070 -0.033 0.000 2.797 72 H HA 0.274 4.831 4.556 0.000 0.000 0.362 72 H C -0.025 175.202 175.328 -0.169 0.000 1.183 72 H CA -1.077 54.902 56.048 -0.115 0.000 1.197 72 H CB 2.109 31.784 29.762 -0.144 0.000 1.835 72 H HN 0.421 nan 8.280 nan 0.000 0.567 73 V N 0.575 120.361 119.914 -0.213 0.000 5.726 73 V HA -0.277 3.844 4.120 0.000 0.000 0.260 73 V C -0.010 175.963 176.094 -0.202 0.000 0.657 73 V CA 1.136 63.217 62.300 -0.366 0.000 0.584 73 V CB -2.141 29.621 31.823 -0.102 0.000 0.241 73 V HN 0.785 nan 8.190 nan 0.000 0.652 74 M N 1.973 121.422 119.600 -0.252 0.000 2.294 74 M HA 0.444 4.924 4.480 0.000 0.000 0.280 74 M C 0.118 176.491 176.300 0.121 0.000 1.085 74 M CA -0.392 54.919 55.300 0.019 0.000 0.969 74 M CB 1.702 34.330 32.600 0.046 0.000 1.770 74 M HN 0.505 nan 8.290 nan 0.000 0.485 75 N N 4.297 123.111 118.700 0.191 0.000 2.681 75 N HA -0.199 4.542 4.740 0.000 0.000 0.259 75 N C -0.994 174.659 175.510 0.238 0.000 1.066 75 N CA 1.691 54.841 53.050 0.166 0.000 0.717 75 N CB -0.656 37.889 38.487 0.096 0.000 0.885 75 N HN 1.014 nan 8.380 nan 0.000 0.547 76 H N -2.060 117.018 119.070 0.013 0.000 3.726 76 H HA 0.265 4.822 4.556 0.001 0.000 0.262 76 H C -0.348 175.025 175.328 0.075 0.000 1.181 76 H CA 0.117 56.187 56.048 0.037 0.000 1.143 76 H CB -0.209 29.570 29.762 0.029 0.000 1.627 76 H HN 0.019 nan 8.280 nan 0.000 0.750 77 V N 2.206 121.966 119.914 -0.258 0.000 2.472 77 V HA 0.201 4.321 4.120 0.000 0.000 0.290 77 V C -0.166 176.037 176.094 0.183 0.000 1.037 77 V CA -0.524 61.712 62.300 -0.107 0.000 0.908 77 V CB 1.954 33.662 31.823 -0.191 0.000 0.985 77 V HN 0.220 nan 8.190 nan 0.000 0.454 78 D N 2.849 123.356 120.400 0.179 0.000 2.302 78 D HA 0.178 4.818 4.640 0.000 0.000 0.248 78 D C 0.456 176.935 176.300 0.299 0.000 1.094 78 D CA -0.232 53.875 54.000 0.178 0.000 0.897 78 D CB 0.825 41.688 40.800 0.106 0.000 1.200 78 D HN 0.475 nan 8.370 nan 0.000 0.429 79 W N 1.920 123.157 121.300 -0.105 0.000 2.436 79 W HA -0.125 4.535 4.660 0.001 0.000 0.261 79 W C 2.205 178.632 176.519 -0.154 0.000 1.222 79 W CA 0.956 58.067 57.345 -0.391 0.000 1.191 79 W CB -1.645 27.345 29.460 -0.784 0.000 1.132 79 W HN 0.500 nan 8.180 nan 0.000 0.596 80 S N -0.444 115.429 115.700 0.289 0.000 2.461 80 S HA -0.047 4.423 4.470 0.000 0.000 0.228 80 S C 0.644 175.402 174.600 0.263 0.000 1.005 80 S CA 0.262 58.664 58.200 0.337 0.000 0.942 80 S CB -0.362 63.018 63.200 0.301 0.000 0.776 80 S HN 0.435 nan 8.310 nan 0.000 0.514 81 E N 0.674 121.016 120.200 0.237 0.000 2.249 81 E HA 0.549 4.899 4.350 0.000 0.000 0.263 81 E C -1.213 175.556 176.600 0.281 0.000 0.950 81 E CA -1.047 55.492 56.400 0.232 0.000 0.827 81 E CB 0.965 30.790 29.700 0.209 0.000 1.220 81 E HN 0.256 nan 8.360 nan 0.000 0.411 82 E N 1.056 121.419 120.200 0.272 0.000 2.129 82 E HA 0.154 4.505 4.350 0.000 0.000 0.268 82 E C -1.378 175.464 176.600 0.404 0.000 0.900 82 E CA -0.617 55.979 56.400 0.326 0.000 0.755 82 E CB 1.220 31.051 29.700 0.218 0.000 1.117 82 E HN 0.401 nan 8.360 nan 0.000 0.410 83 Y N 3.476 123.973 120.300 0.327 0.000 2.330 83 Y HA 0.199 4.749 4.550 0.000 0.000 0.341 83 Y C -0.280 175.851 175.900 0.383 0.000 1.278 83 Y CA 0.326 58.558 58.100 0.221 0.000 1.453 83 Y CB 0.507 38.947 38.460 -0.034 0.000 1.342 83 Y HN 0.541 nan 8.280 nan 0.000 0.590 84 Y N -1.666 118.517 120.300 -0.194 0.000 2.852 84 Y HA 0.287 4.837 4.550 0.001 0.000 0.350 84 Y C 0.517 176.261 175.900 -0.261 0.000 1.272 84 Y CA -0.655 57.439 58.100 -0.010 0.000 1.086 84 Y CB 0.069 38.553 38.460 0.040 0.000 1.408 84 Y HN 0.440 nan 8.280 nan 0.000 0.447 85 S N 0.086 115.754 115.700 -0.053 0.000 2.434 85 S HA -0.303 4.167 4.470 0.000 0.000 0.240 85 S C 1.376 175.744 174.600 -0.386 0.000 1.052 85 S CA 2.608 60.653 58.200 -0.257 0.000 1.198 85 S CB -0.736 62.527 63.200 0.105 0.000 1.124 85 S HN 0.895 nan 8.310 nan 0.000 0.426 86 H N 0.222 119.025 119.070 -0.446 0.000 2.489 86 H HA -0.017 4.539 4.556 0.000 0.000 0.295 86 H C 2.139 177.056 175.328 -0.684 0.000 1.082 86 H CA 1.563 57.358 56.048 -0.422 0.000 1.295 86 H CB -0.163 29.541 29.762 -0.098 0.000 1.380 86 H HN 0.161 nan 8.280 nan 0.000 0.548 87 R N -0.117 119.679 120.500 -1.173 0.000 2.148 87 R HA -0.051 4.290 4.340 0.000 0.000 0.223 87 R C 1.758 177.639 176.300 -0.698 0.000 1.088 87 R CA 0.863 56.356 56.100 -1.011 0.000 0.985 87 R CB -0.702 28.729 30.300 -1.449 0.000 0.880 87 R HN 0.345 nan 8.270 nan 0.000 0.451 88 F N 0.756 120.232 119.950 -0.789 0.000 2.270 88 F HA 0.147 4.674 4.527 0.001 0.000 0.295 88 F C 2.046 177.663 175.800 -0.306 0.000 1.087 88 F CA 1.318 59.069 58.000 -0.415 0.000 1.365 88 F CB -0.161 38.456 39.000 -0.638 0.000 1.056 88 F HN 0.170 nan 8.300 nan 0.000 0.506 89 E N -0.194 119.828 120.200 -0.297 0.000 2.085 89 E HA -0.235 4.115 4.350 0.000 0.000 0.194 89 E C 2.027 178.456 176.600 -0.284 0.000 0.994 89 E CA 2.163 58.393 56.400 -0.282 0.000 0.801 89 E CB -0.198 29.334 29.700 -0.279 0.000 0.743 89 E HN 0.538 nan 8.360 nan 0.000 0.453 90 T N -1.599 112.802 114.554 -0.254 0.000 2.770 90 T HA -0.093 4.257 4.350 0.000 0.000 0.263 90 T C 1.794 176.374 174.700 -0.199 0.000 1.039 90 T CA 1.218 63.208 62.100 -0.183 0.000 1.142 90 T CB -0.334 68.451 68.868 -0.138 0.000 0.868 90 T HN 0.167 nan 8.240 nan 0.000 0.435 91 E N 0.022 120.081 120.200 -0.236 0.000 2.047 91 E HA -0.075 4.275 4.350 0.000 0.000 0.191 91 E C 2.534 178.939 176.600 -0.325 0.000 0.987 91 E CA 1.114 57.390 56.400 -0.207 0.000 0.799 91 E CB -0.383 29.258 29.700 -0.098 0.000 0.752 91 E HN 0.577 nan 8.360 nan 0.000 0.449 92 C N 0.189 119.148 119.300 -0.569 0.000 2.432 92 C HA -0.154 4.306 4.460 0.000 0.000 0.277 92 C C 2.603 177.363 174.990 -0.383 0.000 1.249 92 C CA 0.899 59.531 59.018 -0.644 0.000 1.725 92 C CB -0.615 26.464 27.740 -1.101 0.000 2.028 92 C HN 0.417 nan 8.230 nan 0.000 0.477 93 M N 1.776 121.203 119.600 -0.289 0.000 2.108 93 M HA -0.087 4.393 4.480 0.000 0.000 0.261 93 M C 1.829 178.035 176.300 -0.156 0.000 1.066 93 M CA 1.743 56.949 55.300 -0.158 0.000 1.107 93 M CB -0.972 31.582 32.600 -0.077 0.000 1.356 93 M HN 0.449 nan 8.290 nan 0.000 0.406 94 N N 0.163 118.769 118.700 -0.158 0.000 2.104 94 N HA -0.117 4.623 4.740 0.000 0.000 0.190 94 N C 1.663 177.062 175.510 -0.185 0.000 1.024 94 N CA 1.798 54.770 53.050 -0.129 0.000 0.853 94 N CB -0.635 37.791 38.487 -0.102 0.000 1.008 94 N HN 0.450 nan 8.380 nan 0.000 0.424 95 A N 1.681 124.346 122.820 -0.259 0.000 1.877 95 A HA -0.093 4.227 4.320 0.000 0.000 0.216 95 A C 2.172 179.488 177.584 -0.447 0.000 1.186 95 A CA 0.908 52.708 52.037 -0.395 0.000 0.620 95 A CB -0.448 18.280 19.000 -0.454 0.000 0.822 95 A HN 0.108 nan 8.150 nan 0.000 0.443 96 I N 0.439 120.747 120.570 -0.436 0.000 2.099 96 I HA -0.237 3.934 4.170 0.000 0.000 0.239 96 I C 2.469 178.266 176.117 -0.533 0.000 1.066 96 I CA 1.577 62.510 61.300 -0.610 0.000 1.324 96 I CB -1.757 35.861 38.000 -0.636 0.000 1.037 96 I HN 0.402 nan 8.210 nan 0.000 0.401 97 E N 0.809 120.857 120.200 -0.255 0.000 2.035 97 E HA -0.307 4.043 4.350 0.000 0.000 0.204 97 E C 1.829 178.383 176.600 -0.078 0.000 1.025 97 E CA 2.113 58.471 56.400 -0.070 0.000 0.835 97 E CB -0.698 28.990 29.700 -0.020 0.000 0.764 97 E HN 0.546 nan 8.360 nan 0.000 0.457 98 D N 0.852 121.176 120.400 -0.126 0.000 2.108 98 D HA -0.164 4.476 4.640 0.000 0.000 0.190 98 D C 2.116 178.348 176.300 -0.115 0.000 0.995 98 D CA 1.456 55.395 54.000 -0.102 0.000 0.834 98 D CB -0.395 40.335 40.800 -0.116 0.000 0.967 98 D HN 0.148 nan 8.370 nan 0.000 0.446 99 I N -0.505 119.928 120.570 -0.229 0.000 2.236 99 I HA -0.320 3.850 4.170 0.000 0.000 0.249 99 I C 2.300 178.369 176.117 -0.080 0.000 1.102 99 I CA 1.474 62.654 61.300 -0.201 0.000 1.365 99 I CB -0.522 37.277 38.000 -0.336 0.000 1.051 99 I HN 0.274 nan 8.210 nan 0.000 0.420 100 H N 0.795 119.786 119.070 -0.132 0.000 2.276 100 H HA -0.097 4.459 4.556 0.001 0.000 0.301 100 H C 1.809 177.104 175.328 -0.055 0.000 1.073 100 H CA 0.890 56.879 56.048 -0.099 0.000 1.311 100 H CB -0.001 29.695 29.762 -0.110 0.000 1.379 100 H HN 0.305 nan 8.280 nan 0.000 0.494 101 R N 1.269 121.827 120.500 0.096 0.000 2.845 101 R HA 0.031 4.371 4.340 0.000 0.000 0.220 101 R C 0.341 176.656 176.300 0.025 0.000 1.528 101 R CA 0.505 56.631 56.100 0.044 0.000 1.374 101 R CB -0.016 30.303 30.300 0.032 0.000 1.104 101 R HN 0.308 nan 8.270 nan 0.000 0.510 102 R N -0.705 119.811 120.500 0.027 0.000 2.519 102 R HA 0.137 4.477 4.340 0.000 0.000 0.375 102 R C 0.490 176.803 176.300 0.022 0.000 0.926 102 R CA 0.307 56.418 56.100 0.018 0.000 1.166 102 R CB 1.514 31.821 30.300 0.012 0.000 1.626 102 R HN 0.498 nan 8.270 nan 0.000 0.529 103 G N 2.006 110.823 108.800 0.028 0.000 2.179 103 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 103 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 103 G C 0.154 175.075 174.900 0.036 0.000 0.977 103 G CA 0.671 45.786 45.100 0.024 0.000 0.641 103 G HN 0.154 nan 8.290 nan 0.000 0.533 104 K N -0.155 120.270 120.400 0.041 0.000 2.109 104 K HA 0.782 5.102 4.320 0.000 0.000 0.243 104 K C 0.229 176.864 176.600 0.058 0.000 1.006 104 K CA -0.644 55.666 56.287 0.039 0.000 0.917 104 K CB 1.379 33.888 32.500 0.015 0.000 1.081 104 K HN 0.375 nan 8.250 nan 0.000 0.468 105 I N 2.422 123.018 120.570 0.043 0.000 2.382 105 I HA 0.402 4.572 4.170 0.000 0.000 0.286 105 I C -2.546 173.547 176.117 -0.039 0.000 1.002 105 I CA -2.633 58.691 61.300 0.040 0.000 1.135 105 I CB 1.755 39.794 38.000 0.064 0.000 1.288 105 I HN 0.362 nan 8.210 nan 0.000 0.448 106 P HA 0.224 nan 4.420 nan 0.000 0.269 106 P C -0.937 176.286 177.300 -0.128 0.000 1.209 106 P CA 0.216 63.187 63.100 -0.215 0.000 0.776 106 P CB 0.505 31.966 31.700 -0.399 0.000 0.876 107 I N 2.137 122.638 120.570 -0.114 0.000 2.583 107 I HA 0.129 4.299 4.170 0.000 0.000 0.276 107 I C -0.272 175.798 176.117 -0.077 0.000 1.089 107 I CA -0.895 60.358 61.300 -0.078 0.000 1.103 107 I CB 1.592 39.568 38.000 -0.041 0.000 1.209 107 I HN 0.070 nan 8.210 nan 0.000 0.484 108 V N 8.001 127.872 119.914 -0.072 0.000 2.470 108 V HA 0.385 4.506 4.120 0.000 0.000 0.276 108 V C -0.308 175.789 176.094 0.005 0.000 1.040 108 V CA 0.383 62.674 62.300 -0.016 0.000 1.008 108 V CB 1.208 33.048 31.823 0.028 0.000 0.990 108 V HN 0.368 nan 8.190 nan 0.000 0.477 109 V N 6.500 126.425 119.914 0.018 0.000 2.531 109 V HA 1.015 5.135 4.120 0.000 0.000 0.301 109 V C 0.431 176.534 176.094 0.013 0.000 1.034 109 V CA 0.237 62.547 62.300 0.017 0.000 0.865 109 V CB 1.052 32.882 31.823 0.011 0.000 0.995 109 V HN 1.299 nan 8.190 nan 0.000 0.424 110 G N 2.116 110.899 108.800 -0.029 0.000 2.368 110 G HA2 0.509 4.469 3.960 0.000 0.000 0.293 110 G HA3 0.509 4.469 3.960 0.000 0.000 0.293 110 G C 0.198 174.963 174.900 -0.225 0.000 1.467 110 G CA 0.106 45.155 45.100 -0.085 0.000 0.804 110 G HN 0.926 nan 8.290 nan 0.000 0.535 111 G N -1.082 107.588 108.800 -0.217 0.000 2.986 111 G HA2 0.310 4.270 3.960 0.000 0.000 0.213 111 G HA3 0.310 4.270 3.960 0.000 0.000 0.213 111 G C 0.647 175.290 174.900 -0.429 0.000 1.156 111 G CA 0.897 45.804 45.100 -0.321 0.000 0.763 111 G HN 0.774 nan 8.290 nan 0.000 0.547 112 T N 1.660 115.975 114.554 -0.397 0.000 4.098 112 T HA 0.182 4.532 4.350 0.000 0.000 0.291 112 T C 1.022 175.423 174.700 -0.498 0.000 1.440 112 T CA -0.224 61.597 62.100 -0.465 0.000 1.164 112 T CB -0.193 68.254 68.868 -0.701 0.000 1.313 112 T HN 0.405 nan 8.240 nan 0.000 0.951 113 H N -0.054 118.851 119.070 -0.274 0.000 2.492 113 H HA -0.153 4.403 4.556 0.000 0.000 0.296 113 H C 1.788 177.013 175.328 -0.172 0.000 1.095 113 H CA 1.367 57.316 56.048 -0.164 0.000 1.281 113 H CB -0.275 29.448 29.762 -0.066 0.000 1.374 113 H HN 0.517 nan 8.280 nan 0.000 0.545 114 Y N 0.787 120.712 120.300 -0.624 0.000 2.097 114 Y HA -0.359 4.191 4.550 0.001 0.000 0.282 114 Y C 1.631 177.508 175.900 -0.039 0.000 1.152 114 Y CA 1.306 59.111 58.100 -0.492 0.000 1.136 114 Y CB -0.966 37.075 38.460 -0.699 0.000 0.975 114 Y HN 0.171 nan 8.280 nan 0.000 0.498 115 Y N -0.450 119.602 120.300 -0.413 0.000 2.241 115 Y HA -0.233 4.317 4.550 0.001 0.000 0.286 115 Y C 2.484 178.232 175.900 -0.254 0.000 1.166 115 Y CA 0.828 58.582 58.100 -0.576 0.000 1.203 115 Y CB -1.368 36.418 38.460 -1.124 0.000 0.977 115 Y HN 0.174 nan 8.280 nan 0.000 0.529 116 L N 0.432 121.706 121.223 0.084 0.000 2.197 116 L HA -0.287 4.053 4.340 0.000 0.000 0.215 116 L C 2.204 179.104 176.870 0.050 0.000 1.095 116 L CA 1.559 56.538 54.840 0.232 0.000 0.764 116 L CB -1.171 41.143 42.059 0.425 0.000 0.897 116 L HN 0.344 nan 8.230 nan 0.000 0.436 117 Q N -1.878 117.833 119.800 -0.148 0.000 2.308 117 Q HA -0.268 4.073 4.340 0.000 0.000 0.209 117 Q C 2.108 177.676 176.000 -0.720 0.000 0.985 117 Q CA 1.808 57.160 55.803 -0.751 0.000 0.881 117 Q CB -0.352 28.217 28.738 -0.282 0.000 0.917 117 Q HN 0.527 nan 8.270 nan 0.000 0.443 118 T N 0.445 114.836 114.554 -0.272 0.000 2.881 118 T HA -0.061 4.289 4.350 0.000 0.000 0.270 118 T C 1.559 176.214 174.700 -0.076 0.000 1.068 118 T CA 0.555 62.568 62.100 -0.146 0.000 1.131 118 T CB -0.043 68.824 68.868 -0.002 0.000 0.871 118 T HN 0.234 nan 8.240 nan 0.000 0.479 119 L N 0.570 121.791 121.223 -0.004 0.000 2.456 119 L HA 0.119 4.459 4.340 0.000 0.000 0.224 119 L C 0.317 177.405 176.870 0.364 0.000 1.148 119 L CA 0.706 55.697 54.840 0.251 0.000 0.825 119 L CB -0.219 42.113 42.059 0.456 0.000 0.937 119 L HN 0.500 nan 8.230 nan 0.000 0.450 120 F N -2.854 117.195 119.950 0.165 0.000 2.577 120 F HA 0.364 4.891 4.527 0.000 0.000 0.359 120 F C 0.026 175.870 175.800 0.074 0.000 1.535 120 F CA -1.581 56.488 58.000 0.116 0.000 1.093 120 F CB -1.395 37.678 39.000 0.122 0.000 1.613 120 F HN -0.165 nan 8.300 nan 0.000 0.558 121 N N 1.261 119.966 118.700 0.009 0.000 2.725 121 N HA -0.281 4.460 4.740 0.000 0.000 0.280 121 N C -0.354 175.146 175.510 -0.017 0.000 1.017 121 N CA 0.715 53.758 53.050 -0.013 0.000 0.813 121 N CB -0.316 38.193 38.487 0.037 0.000 0.931 121 N HN 0.521 nan 8.380 nan 0.000 0.570 122 K N 1.281 121.605 120.400 -0.127 0.000 2.800 122 K HA 0.330 4.650 4.320 0.000 0.000 0.185 122 K C -0.675 175.905 176.600 -0.035 0.000 1.082 122 K CA -0.657 55.588 56.287 -0.071 0.000 0.978 122 K CB 0.308 32.725 32.500 -0.139 0.000 1.364 122 K HN 0.485 nan 8.250 nan 0.000 0.592 123 R N -1.373 119.139 120.500 0.021 0.000 2.764 123 R HA 0.561 4.902 4.340 0.000 0.000 0.276 123 R C -1.606 174.804 176.300 0.184 0.000 1.021 123 R CA -0.988 55.173 56.100 0.101 0.000 0.870 123 R CB 0.414 30.711 30.300 -0.005 0.000 1.293 123 R HN -0.106 nan 8.270 nan 0.000 0.469 124 V N 0.907 120.987 119.914 0.278 0.000 2.483 124 V HA 0.368 4.488 4.120 0.000 0.000 0.297 124 V C -0.967 175.316 176.094 0.315 0.000 1.027 124 V CA -0.703 61.757 62.300 0.266 0.000 0.855 124 V CB 1.780 33.760 31.823 0.262 0.000 0.995 124 V HN 0.814 nan 8.190 nan 0.000 0.424 125 D N 3.697 124.237 120.400 0.233 0.000 2.402 125 D HA 0.081 4.722 4.640 0.000 0.000 0.235 125 D C 1.147 177.528 176.300 0.136 0.000 1.226 125 D CA 0.137 54.280 54.000 0.237 0.000 0.918 125 D CB 1.544 42.431 40.800 0.145 0.000 1.043 125 D HN 0.760 nan 8.370 nan 0.000 0.506 126 T N 0.412 115.024 114.554 0.097 0.000 3.086 126 T HA 0.110 4.460 4.350 0.000 0.000 0.250 126 T C 1.392 176.106 174.700 0.023 0.000 1.074 126 T CA 0.076 62.198 62.100 0.036 0.000 0.988 126 T CB 0.431 69.299 68.868 0.001 0.000 0.988 126 T HN 0.202 nan 8.240 nan 0.000 0.530 127 K N 1.976 122.403 120.400 0.043 0.000 2.020 127 K HA 0.006 4.326 4.320 0.000 0.000 0.206 127 K C 2.770 179.394 176.600 0.040 0.000 1.038 127 K CA 1.349 57.661 56.287 0.041 0.000 0.947 127 K CB -0.348 32.196 32.500 0.073 0.000 0.744 127 K HN 0.439 nan 8.250 nan 0.000 0.442 128 S N 0.983 116.713 115.700 0.051 0.000 2.420 128 S HA -0.090 4.380 4.470 0.000 0.000 0.237 128 S C 1.135 175.750 174.600 0.025 0.000 1.023 128 S CA 1.003 59.225 58.200 0.036 0.000 0.991 128 S CB -0.242 62.981 63.200 0.039 0.000 0.792 128 S HN 0.009 nan 8.310 nan 0.000 0.488 129 S N 3.421 119.136 115.700 0.026 0.000 3.681 129 S HA 0.208 4.678 4.470 0.000 0.000 0.203 129 S C 0.128 174.733 174.600 0.008 0.000 1.408 129 S CA -0.694 57.515 58.200 0.014 0.000 0.942 129 S CB -0.096 63.113 63.200 0.015 0.000 1.437 129 S HN 0.667 nan 8.310 nan 0.000 0.482 130 E N 2.033 122.237 120.200 0.005 0.000 2.404 130 E HA 0.273 4.623 4.350 0.000 0.000 0.261 130 E C -0.030 176.566 176.600 -0.007 0.000 1.074 130 E CA -0.427 55.973 56.400 0.001 0.000 0.917 130 E CB 0.534 30.235 29.700 0.001 0.000 0.965 130 E HN 0.284 nan 8.360 nan 0.000 0.433 131 R N 1.412 121.906 120.500 -0.011 0.000 2.792 131 R HA 0.141 4.481 4.340 0.000 0.000 0.285 131 R C -1.290 174.995 176.300 -0.026 0.000 1.207 131 R CA -0.379 55.708 56.100 -0.021 0.000 1.091 131 R CB 0.698 30.983 30.300 -0.025 0.000 1.263 131 R HN 0.316 nan 8.270 nan 0.000 0.403 132 K N 4.549 124.930 120.400 -0.031 0.000 2.366 132 K HA 0.063 4.383 4.320 0.000 0.000 0.279 132 K C -0.049 176.519 176.600 -0.053 0.000 1.098 132 K CA 0.057 56.323 56.287 -0.034 0.000 1.087 132 K CB 0.169 32.649 32.500 -0.033 0.000 0.901 132 K HN 0.468 nan 8.250 nan 0.000 0.463 133 L N 2.942 124.136 121.223 -0.049 0.000 2.485 133 L HA 0.053 4.393 4.340 0.000 0.000 0.275 133 L C 0.950 177.765 176.870 -0.093 0.000 1.207 133 L CA 0.682 55.474 54.840 -0.079 0.000 0.855 133 L CB 0.171 42.206 42.059 -0.040 0.000 1.114 133 L HN 0.494 nan 8.230 nan 0.000 0.485 134 T N 3.347 117.813 114.554 -0.148 0.000 2.909 134 T HA 0.148 4.498 4.350 0.000 0.000 0.289 134 T C 1.230 175.873 174.700 -0.096 0.000 1.005 134 T CA -0.485 61.541 62.100 -0.123 0.000 1.084 134 T CB 1.484 70.260 68.868 -0.154 0.000 0.975 134 T HN 0.515 nan 8.240 nan 0.000 0.509 135 R N 2.492 122.955 120.500 -0.061 0.000 2.133 135 R HA -0.123 4.217 4.340 0.000 0.000 0.247 135 R C 1.875 178.153 176.300 -0.037 0.000 1.151 135 R CA 1.872 57.949 56.100 -0.037 0.000 0.971 135 R CB -0.275 30.009 30.300 -0.026 0.000 0.866 135 R HN 0.581 nan 8.270 nan 0.000 0.447 136 K N -0.082 120.285 120.400 -0.055 0.000 2.025 136 K HA -0.145 4.175 4.320 0.000 0.000 0.207 136 K C 2.271 178.840 176.600 -0.051 0.000 1.049 136 K CA 1.835 58.095 56.287 -0.044 0.000 0.933 136 K CB -0.159 32.310 32.500 -0.052 0.000 0.714 136 K HN 0.408 nan 8.250 nan 0.000 0.438 137 Q N 0.948 120.662 119.800 -0.143 0.000 2.020 137 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 137 Q C 2.346 178.354 176.000 0.013 0.000 0.982 137 Q CA 1.266 56.941 55.803 -0.213 0.000 0.838 137 Q CB -0.293 28.027 28.738 -0.697 0.000 0.899 137 Q HN 0.268 nan 8.270 nan 0.000 0.423 138 L N 0.975 122.191 121.223 -0.013 0.000 2.012 138 L HA -0.232 4.108 4.340 0.000 0.000 0.210 138 L C 1.894 178.798 176.870 0.057 0.000 1.073 138 L CA 1.121 55.985 54.840 0.039 0.000 0.748 138 L CB -0.585 41.482 42.059 0.013 0.000 0.891 138 L HN 0.192 nan 8.230 nan 0.000 0.431 139 D N 0.121 120.543 120.400 0.037 0.000 2.228 139 D HA -0.175 4.465 4.640 0.000 0.000 0.203 139 D C 2.137 178.478 176.300 0.068 0.000 0.988 139 D CA 1.230 55.257 54.000 0.045 0.000 0.864 139 D CB -0.067 40.750 40.800 0.029 0.000 0.928 139 D HN 0.387 nan 8.370 nan 0.000 0.469 140 I N -0.278 120.346 120.570 0.089 0.000 2.339 140 I HA -0.149 4.021 4.170 0.000 0.000 0.245 140 I C 2.302 178.492 176.117 0.122 0.000 1.096 140 I CA 0.349 61.716 61.300 0.112 0.000 1.408 140 I CB -0.134 37.955 38.000 0.149 0.000 1.092 140 I HN -0.036 nan 8.210 nan 0.000 0.423 141 L N 1.089 122.392 121.223 0.134 0.000 1.943 141 L HA -0.205 4.135 4.340 0.000 0.000 0.215 141 L C 1.915 178.854 176.870 0.116 0.000 1.074 141 L CA 1.590 56.492 54.840 0.102 0.000 0.759 141 L CB -0.746 41.376 42.059 0.105 0.000 0.888 141 L HN 0.356 nan 8.230 nan 0.000 0.433 142 E N 0.427 120.691 120.200 0.107 0.000 2.528 142 E HA 0.028 4.378 4.350 0.000 0.000 0.237 142 E C 0.183 176.850 176.600 0.113 0.000 1.408 142 E CA -0.171 56.299 56.400 0.116 0.000 1.571 142 E CB 0.016 29.764 29.700 0.080 0.000 1.395 142 E HN 0.159 nan 8.360 nan 0.000 0.438 143 S N 0.707 116.489 115.700 0.136 0.000 2.586 143 S HA 0.089 4.559 4.470 0.000 0.000 0.274 143 S C 1.398 176.056 174.600 0.097 0.000 1.281 143 S CA -0.021 58.243 58.200 0.107 0.000 1.035 143 S CB 1.367 64.632 63.200 0.109 0.000 0.962 143 S HN 0.426 nan 8.310 nan 0.000 0.512 144 T N 1.531 116.117 114.554 0.053 0.000 2.777 144 T HA -0.074 4.276 4.350 0.000 0.000 0.266 144 T C 0.597 175.297 174.700 -0.001 0.000 1.040 144 T CA 1.054 63.164 62.100 0.016 0.000 1.141 144 T CB -0.680 68.194 68.868 0.011 0.000 0.868 144 T HN 0.677 nan 8.240 nan 0.000 0.444 145 D N 3.001 123.417 120.400 0.028 0.000 2.414 145 D HA 0.163 4.804 4.640 0.000 0.000 0.242 145 D C -0.982 175.347 176.300 0.049 0.000 1.129 145 D CA -1.911 52.106 54.000 0.029 0.000 0.885 145 D CB 1.302 42.129 40.800 0.046 0.000 1.198 145 D HN 0.073 nan 8.370 nan 0.000 0.437 146 P HA -0.042 nan 4.420 nan 0.000 0.215 146 P C 0.575 177.971 177.300 0.161 0.000 1.157 146 P CA 0.765 63.904 63.100 0.064 0.000 0.869 146 P CB 0.048 31.739 31.700 -0.015 0.000 0.781 147 D N 0.414 120.885 120.400 0.117 0.000 2.371 147 D HA -0.077 4.564 4.640 0.000 0.000 0.221 147 D C 1.887 178.287 176.300 0.166 0.000 0.986 147 D CA 0.282 54.370 54.000 0.147 0.000 0.899 147 D CB -0.801 40.060 40.800 0.101 0.000 0.902 147 D HN 0.055 nan 8.370 nan 0.000 0.530 148 V N 0.831 120.827 119.914 0.136 0.000 2.323 148 V HA -0.123 3.997 4.120 0.000 0.000 0.244 148 V C 2.299 178.461 176.094 0.114 0.000 1.041 148 V CA 0.779 63.145 62.300 0.109 0.000 1.025 148 V CB -0.379 31.498 31.823 0.090 0.000 0.656 148 V HN 0.207 nan 8.190 nan 0.000 0.451 149 I N -1.028 119.632 120.570 0.149 0.000 2.361 149 I HA -0.218 3.952 4.170 0.000 0.000 0.251 149 I C 2.233 178.400 176.117 0.084 0.000 1.133 149 I CA 2.023 63.388 61.300 0.108 0.000 1.413 149 I CB -0.192 37.881 38.000 0.121 0.000 1.073 149 I HN 0.572 nan 8.210 nan 0.000 0.424 150 Y N 2.084 122.395 120.300 0.019 0.000 2.109 150 Y HA -0.251 4.299 4.550 0.001 0.000 0.285 150 Y C 2.377 178.253 175.900 -0.040 0.000 1.131 150 Y CA 1.880 59.974 58.100 -0.010 0.000 1.121 150 Y CB -0.584 37.894 38.460 0.030 0.000 0.987 150 Y HN 0.223 nan 8.280 nan 0.000 0.495 151 N N -0.472 118.236 118.700 0.013 0.000 2.192 151 N HA -0.171 4.569 4.740 0.000 0.000 0.188 151 N C 1.647 177.066 175.510 -0.151 0.000 1.013 151 N CA 1.909 54.903 53.050 -0.094 0.000 0.863 151 N CB -0.588 37.907 38.487 0.014 0.000 0.990 151 N HN 0.440 nan 8.380 nan 0.000 0.430 152 T N 1.572 116.064 114.554 -0.104 0.000 2.737 152 T HA -0.083 4.268 4.350 0.000 0.000 0.265 152 T C 2.045 176.617 174.700 -0.214 0.000 1.038 152 T CA 0.471 62.509 62.100 -0.102 0.000 1.144 152 T CB -0.314 68.535 68.868 -0.033 0.000 0.866 152 T HN 0.062 nan 8.240 nan 0.000 0.434 153 L N 1.518 122.566 121.223 -0.291 0.000 2.017 153 L HA -0.029 4.311 4.340 0.000 0.000 0.208 153 L C 2.474 179.087 176.870 -0.429 0.000 1.073 153 L CA 1.408 56.013 54.840 -0.391 0.000 0.745 153 L CB -0.732 41.098 42.059 -0.381 0.000 0.894 153 L HN 0.081 nan 8.230 nan 0.000 0.432 154 V N -0.518 119.092 119.914 -0.507 0.000 2.546 154 V HA -0.310 3.810 4.120 0.000 0.000 0.254 154 V C 2.597 178.511 176.094 -0.300 0.000 1.076 154 V CA 1.917 63.946 62.300 -0.452 0.000 1.087 154 V CB -0.824 30.709 31.823 -0.483 0.000 0.674 154 V HN 0.399 nan 8.190 nan 0.000 0.470 155 K N 0.923 121.167 120.400 -0.261 0.000 1.995 155 K HA -0.022 4.298 4.320 0.000 0.000 0.207 155 K C 1.126 177.592 176.600 -0.223 0.000 1.041 155 K CA 1.229 57.401 56.287 -0.191 0.000 0.942 155 K CB -0.453 31.967 32.500 -0.133 0.000 0.731 155 K HN 0.698 nan 8.250 nan 0.000 0.439 156 C N 2.010 121.121 119.300 -0.315 0.000 2.192 156 C HA 0.495 4.955 4.460 0.000 0.000 0.337 156 C C -0.662 173.956 174.990 -0.621 0.000 1.103 156 C CA -1.127 57.608 59.018 -0.472 0.000 1.581 156 C CB -0.914 26.420 27.740 -0.676 0.000 2.070 156 C HN 0.680 nan 8.230 nan 0.000 0.485 157 D N 3.729 123.900 120.400 -0.382 0.000 3.092 157 D HA -0.100 4.541 4.640 0.000 0.000 0.253 157 D C -1.145 174.991 176.300 -0.273 0.000 1.063 157 D CA 0.516 54.333 54.000 -0.305 0.000 0.886 157 D CB -0.565 40.019 40.800 -0.360 0.000 1.021 157 D HN 0.469 nan 8.370 nan 0.000 0.425 158 P HA -0.060 nan 4.420 nan 0.000 0.229 158 P C 0.975 178.175 177.300 -0.168 0.000 1.160 158 P CA 0.462 63.432 63.100 -0.215 0.000 0.777 158 P CB 0.341 31.930 31.700 -0.184 0.000 0.814 159 D N -0.230 120.089 120.400 -0.135 0.000 2.264 159 D HA -0.088 4.553 4.640 0.000 0.000 0.208 159 D C 1.723 177.962 176.300 -0.101 0.000 0.966 159 D CA 0.716 54.656 54.000 -0.101 0.000 0.864 159 D CB -0.210 40.544 40.800 -0.076 0.000 0.933 159 D HN 0.233 nan 8.370 nan 0.000 0.499 160 I N 0.083 120.588 120.570 -0.108 0.000 3.265 160 I HA 0.095 4.265 4.170 0.000 0.000 0.282 160 I C 1.879 178.017 176.117 0.035 0.000 1.207 160 I CA 0.363 61.638 61.300 -0.040 0.000 1.449 160 I CB 0.082 38.030 38.000 -0.087 0.000 1.121 160 I HN -0.150 nan 8.210 nan 0.000 0.442 161 A N -1.029 121.740 122.820 -0.084 0.000 2.168 161 A HA -0.104 4.216 4.320 0.000 0.000 0.215 161 A C 2.227 179.817 177.584 0.009 0.000 1.152 161 A CA 1.615 53.597 52.037 -0.091 0.000 0.716 161 A CB -1.031 17.732 19.000 -0.394 0.000 0.794 161 A HN 0.414 nan 8.150 nan 0.000 0.465 162 T N -1.501 113.029 114.554 -0.040 0.000 3.107 162 T HA 0.116 4.466 4.350 0.000 0.000 0.249 162 T C 1.279 176.107 174.700 0.214 0.000 1.096 162 T CA 0.718 62.811 62.100 -0.011 0.000 1.012 162 T CB -0.314 68.537 68.868 -0.028 0.000 0.977 162 T HN 0.504 nan 8.240 nan 0.000 0.527 163 K N -0.034 120.353 120.400 -0.021 0.000 2.358 163 K HA 0.193 4.513 4.320 0.000 0.000 0.197 163 K C -0.849 175.543 176.600 -0.347 0.000 1.025 163 K CA 0.004 55.980 56.287 -0.518 0.000 1.104 163 K CB 0.689 32.594 32.500 -0.992 0.000 0.855 163 K HN 0.350 nan 8.250 nan 0.000 0.531 164 Y N 0.028 120.452 120.300 0.207 0.000 2.391 164 Y HA 0.189 4.740 4.550 0.000 0.000 0.341 164 Y C 0.229 176.361 175.900 0.388 0.000 0.965 164 Y CA -1.370 56.891 58.100 0.269 0.000 1.067 164 Y CB 0.975 39.561 38.460 0.211 0.000 1.199 164 Y HN 0.031 nan 8.280 nan 0.000 0.450 165 H N 5.641 124.901 119.070 0.316 0.000 2.815 165 H HA 0.075 4.631 4.556 0.000 0.000 0.350 165 H C -1.767 173.533 175.328 -0.046 0.000 1.080 165 H CA -1.687 54.455 56.048 0.155 0.000 1.433 165 H CB 1.773 31.574 29.762 0.065 0.000 1.432 165 H HN 0.441 nan 8.280 nan 0.000 0.592 166 P HA -0.074 nan 4.420 nan 0.000 0.236 166 P C 0.058 177.313 177.300 -0.075 0.000 1.172 166 P CA 0.807 63.437 63.100 -0.783 0.000 0.759 166 P CB 0.418 31.529 31.700 -0.980 0.000 0.843 167 N N -0.757 118.150 118.700 0.345 0.000 2.197 167 N HA -0.004 4.736 4.740 0.000 0.000 0.201 167 N C 0.359 175.954 175.510 0.142 0.000 1.148 167 N CA 0.140 53.295 53.050 0.174 0.000 0.883 167 N CB -0.264 38.248 38.487 0.042 0.000 1.012 167 N HN -0.078 nan 8.380 nan 0.000 0.507 168 D N 0.138 120.648 120.400 0.184 0.000 2.688 168 D HA -0.040 4.601 4.640 0.000 0.000 0.228 168 D C 0.904 177.316 176.300 0.187 0.000 1.116 168 D CA -0.223 53.888 54.000 0.184 0.000 1.023 168 D CB -0.399 40.557 40.800 0.260 0.000 1.100 168 D HN 0.171 nan 8.370 nan 0.000 0.487 169 Y N 2.441 122.779 120.300 0.062 0.000 2.069 169 Y HA -0.315 4.235 4.550 0.001 0.000 0.278 169 Y C 2.065 177.986 175.900 0.036 0.000 1.175 169 Y CA 1.965 60.094 58.100 0.049 0.000 1.134 169 Y CB 0.065 38.548 38.460 0.039 0.000 0.965 169 Y HN 0.190 nan 8.280 nan 0.000 0.498 170 R N -0.358 120.181 120.500 0.065 0.000 2.112 170 R HA -0.248 4.093 4.340 0.000 0.000 0.242 170 R C 2.370 178.610 176.300 -0.101 0.000 1.137 170 R CA 2.349 58.431 56.100 -0.030 0.000 0.944 170 R CB -0.363 29.977 30.300 0.066 0.000 0.857 170 R HN 0.404 nan 8.270 nan 0.000 0.435 171 R N -0.168 120.302 120.500 -0.050 0.000 2.055 171 R HA -0.018 4.322 4.340 0.000 0.000 0.226 171 R C 2.379 178.473 176.300 -0.343 0.000 1.135 171 R CA 1.134 57.147 56.100 -0.145 0.000 0.959 171 R CB -0.487 29.805 30.300 -0.013 0.000 0.854 171 R HN 0.030 nan 8.270 nan 0.000 0.431 172 V N 1.890 121.648 119.914 -0.260 0.000 2.380 172 V HA -0.329 3.791 4.120 0.000 0.000 0.251 172 V C 2.573 178.517 176.094 -0.250 0.000 1.063 172 V CA 2.117 64.287 62.300 -0.218 0.000 1.055 172 V CB -0.658 31.202 31.823 0.062 0.000 0.657 172 V HN 0.433 nan 8.190 nan 0.000 0.455 173 Q N 0.322 119.937 119.800 -0.308 0.000 2.046 173 Q HA -0.284 4.056 4.340 0.000 0.000 0.200 173 Q C 2.423 178.273 176.000 -0.250 0.000 0.975 173 Q CA 2.120 57.718 55.803 -0.342 0.000 0.836 173 Q CB -0.119 28.282 28.738 -0.561 0.000 0.896 173 Q HN 0.600 nan 8.270 nan 0.000 0.428 174 R N -0.053 120.316 120.500 -0.219 0.000 2.083 174 R HA -0.154 4.187 4.340 0.000 0.000 0.237 174 R C 2.222 178.426 176.300 -0.160 0.000 1.137 174 R CA 2.061 58.073 56.100 -0.147 0.000 0.951 174 R CB -0.308 29.940 30.300 -0.086 0.000 0.851 174 R HN 0.286 nan 8.270 nan 0.000 0.434 175 M N 0.307 119.767 119.600 -0.234 0.000 2.108 175 M HA -0.177 4.303 4.480 0.000 0.000 0.261 175 M C 2.326 178.487 176.300 -0.231 0.000 1.066 175 M CA 1.516 56.675 55.300 -0.236 0.000 1.107 175 M CB -1.013 31.385 32.600 -0.336 0.000 1.356 175 M HN 0.333 nan 8.290 nan 0.000 0.406 176 L N -0.336 120.718 121.223 -0.280 0.000 2.056 176 L HA -0.213 4.128 4.340 0.000 0.000 0.207 176 L C 2.472 179.082 176.870 -0.433 0.000 1.078 176 L CA 1.306 55.909 54.840 -0.395 0.000 0.749 176 L CB -0.372 41.454 42.059 -0.388 0.000 0.901 176 L HN 0.399 nan 8.230 nan 0.000 0.433 177 E N 0.276 120.335 120.200 -0.236 0.000 2.160 177 E HA -0.252 4.099 4.350 0.000 0.000 0.195 177 E C 2.174 178.740 176.600 -0.057 0.000 0.991 177 E CA 1.209 57.549 56.400 -0.100 0.000 0.810 177 E CB 0.013 29.675 29.700 -0.064 0.000 0.742 177 E HN 0.560 nan 8.360 nan 0.000 0.466 178 I N -0.068 120.453 120.570 -0.082 0.000 2.333 178 I HA -0.219 3.951 4.170 0.000 0.000 0.246 178 I C 2.231 178.332 176.117 -0.027 0.000 1.106 178 I CA 0.636 61.911 61.300 -0.040 0.000 1.411 178 I CB -0.320 37.652 38.000 -0.047 0.000 1.082 178 I HN 0.192 nan 8.210 nan 0.000 0.420 179 Y N 0.948 121.123 120.300 -0.207 0.000 2.315 179 Y HA -0.296 4.254 4.550 0.001 0.000 0.288 179 Y C 2.029 177.934 175.900 0.009 0.000 1.154 179 Y CA 1.490 59.486 58.100 -0.174 0.000 1.229 179 Y CB -0.390 37.889 38.460 -0.303 0.000 0.980 179 Y HN 0.164 nan 8.280 nan 0.000 0.540 180 Y N -0.476 119.769 120.300 -0.091 0.000 2.186 180 Y HA -0.102 4.448 4.550 0.000 0.000 0.286 180 Y C 2.401 178.221 175.900 -0.134 0.000 1.109 180 Y CA 0.421 58.436 58.100 -0.142 0.000 1.099 180 Y CB -0.279 38.154 38.460 -0.044 0.000 1.030 180 Y HN -0.226 nan 8.280 nan 0.000 0.495 181 K N -0.139 120.328 120.400 0.111 0.000 2.228 181 K HA -0.191 4.129 4.320 0.000 0.000 0.205 181 K C 1.807 178.402 176.600 -0.007 0.000 1.045 181 K CA 2.022 58.328 56.287 0.033 0.000 0.931 181 K CB -0.410 32.107 32.500 0.028 0.000 0.727 181 K HN 0.436 nan 8.250 nan 0.000 0.458 182 T N -3.965 110.572 114.554 -0.030 0.000 2.990 182 T HA 0.174 4.524 4.350 0.000 0.000 0.250 182 T C 1.394 176.034 174.700 -0.101 0.000 1.041 182 T CA 0.463 62.534 62.100 -0.049 0.000 1.010 182 T CB 0.537 69.384 68.868 -0.035 0.000 1.003 182 T HN 0.285 nan 8.240 nan 0.000 0.499 183 G N 1.622 110.314 108.800 -0.180 0.000 2.233 183 G HA2 -0.301 3.660 3.960 0.000 0.000 0.270 183 G HA3 -0.301 3.660 3.960 0.000 0.000 0.270 183 G C -0.114 174.614 174.900 -0.286 0.000 1.011 183 G CA 0.784 45.707 45.100 -0.296 0.000 0.762 183 G HN 0.854 nan 8.290 nan 0.000 0.511 184 K N 0.196 120.471 120.400 -0.207 0.000 2.397 184 K HA 0.410 4.730 4.320 0.000 0.000 0.253 184 K C 0.356 176.980 176.600 0.040 0.000 0.932 184 K CA -0.992 55.249 56.287 -0.077 0.000 0.795 184 K CB 0.899 33.372 32.500 -0.044 0.000 1.159 184 K HN 0.107 nan 8.250 nan 0.000 0.424 185 K N 5.232 125.725 120.400 0.155 0.000 2.466 185 K HA -0.037 4.283 4.320 0.000 0.000 0.278 185 K C -1.672 174.903 176.600 -0.042 0.000 1.048 185 K CA -0.893 55.495 56.287 0.168 0.000 1.088 185 K CB 0.517 33.054 32.500 0.061 0.000 0.884 185 K HN 0.422 nan 8.250 nan 0.000 0.478 186 P HA -0.233 nan 4.420 nan 0.000 0.218 186 P C 1.261 178.187 177.300 -0.623 0.000 1.148 186 P CA 1.435 64.280 63.100 -0.424 0.000 0.822 186 P CB 0.165 31.619 31.700 -0.410 0.000 0.784 187 S N 0.116 115.612 115.700 -0.341 0.000 2.383 187 S HA -0.191 4.280 4.470 0.000 0.000 0.229 187 S C 2.000 176.532 174.600 -0.113 0.000 1.030 187 S CA 1.179 59.256 58.200 -0.205 0.000 1.002 187 S CB -1.146 61.987 63.200 -0.113 0.000 0.829 187 S HN 0.216 nan 8.310 nan 0.000 0.467 188 E N 0.662 120.802 120.200 -0.100 0.000 2.072 188 E HA -0.050 4.300 4.350 0.000 0.000 0.190 188 E C 2.167 178.762 176.600 -0.009 0.000 0.982 188 E CA 1.406 57.788 56.400 -0.029 0.000 0.803 188 E CB -0.430 29.260 29.700 -0.017 0.000 0.755 188 E HN 0.578 nan 8.360 nan 0.000 0.453 189 T N 0.917 115.424 114.554 -0.078 0.000 2.778 189 T HA -0.156 4.194 4.350 0.000 0.000 0.269 189 T C 1.470 176.283 174.700 0.188 0.000 1.050 189 T CA 1.086 63.183 62.100 -0.005 0.000 1.137 189 T CB -0.290 68.525 68.868 -0.089 0.000 0.860 189 T HN 0.201 nan 8.240 nan 0.000 0.468 190 F N 1.115 121.089 119.950 0.040 0.000 2.234 190 F HA 0.025 4.552 4.527 0.000 0.000 0.296 190 F C 2.405 178.227 175.800 0.036 0.000 1.089 190 F CA 0.013 58.039 58.000 0.043 0.000 1.343 190 F CB -0.131 38.892 39.000 0.039 0.000 1.040 190 F HN 0.065 nan 8.300 nan 0.000 0.498 191 N N 0.604 119.431 118.700 0.212 0.000 2.550 191 N HA -0.094 4.646 4.740 0.000 0.000 0.186 191 N C 0.608 176.177 175.510 0.099 0.000 1.110 191 N CA 0.854 53.979 53.050 0.124 0.000 0.912 191 N CB -0.159 38.377 38.487 0.081 0.000 0.968 191 N HN 0.468 nan 8.380 nan 0.000 0.448 192 E N -0.326 119.941 120.200 0.112 0.000 2.538 192 E HA 0.128 4.478 4.350 0.000 0.000 0.207 192 E C -0.017 176.641 176.600 0.096 0.000 1.002 192 E CA -0.172 56.279 56.400 0.086 0.000 0.952 192 E CB 0.633 30.374 29.700 0.068 0.000 1.031 192 E HN 0.334 nan 8.360 nan 0.000 0.476 193 Q N 0.355 120.229 119.800 0.124 0.000 2.318 193 Q HA 0.192 4.532 4.340 0.000 0.000 0.222 193 Q C 0.875 176.925 176.000 0.083 0.000 1.003 193 Q CA -0.219 55.652 55.803 0.114 0.000 0.936 193 Q CB 0.974 29.791 28.738 0.133 0.000 1.204 193 Q HN -0.121 nan 8.270 nan 0.000 0.524 194 K N 0.331 120.779 120.400 0.079 0.000 2.225 194 K HA 0.104 4.424 4.320 0.000 0.000 0.204 194 K C 0.832 177.483 176.600 0.085 0.000 1.047 194 K CA 0.307 56.635 56.287 0.069 0.000 0.970 194 K CB 0.130 32.665 32.500 0.059 0.000 0.939 194 K HN 0.595 nan 8.250 nan 0.000 0.472 195 I N 0.081 120.724 120.570 0.123 0.000 5.196 195 I HA -0.273 3.897 4.170 0.000 0.000 0.164 195 I C -0.153 176.084 176.117 0.200 0.000 1.758 195 I CA 1.021 62.443 61.300 0.203 0.000 1.335 195 I CB -2.267 35.823 38.000 0.150 0.000 3.036 195 I HN 0.007 nan 8.210 nan 0.000 0.230 196 T N 4.045 118.672 114.554 0.122 0.000 2.867 196 T HA 0.393 4.743 4.350 0.000 0.000 0.297 196 T C 0.546 175.341 174.700 0.157 0.000 0.989 196 T CA -0.308 61.851 62.100 0.098 0.000 1.159 196 T CB 0.044 68.947 68.868 0.058 0.000 0.928 196 T HN 0.379 nan 8.240 nan 0.000 0.538 197 L N 2.784 124.120 121.223 0.188 0.000 2.380 197 L HA 0.506 4.847 4.340 0.000 0.000 0.273 197 L C 0.571 177.535 176.870 0.156 0.000 1.138 197 L CA -1.058 53.949 54.840 0.278 0.000 0.832 197 L CB 0.341 42.621 42.059 0.370 0.000 1.124 197 L HN 0.460 nan 8.230 nan 0.000 0.454 198 K N 2.495 122.950 120.400 0.091 0.000 2.118 198 K HA 0.513 4.833 4.320 0.000 0.000 0.264 198 K C -0.697 175.870 176.600 -0.055 0.000 1.000 198 K CA -0.545 55.643 56.287 -0.164 0.000 0.929 198 K CB 0.868 33.091 32.500 -0.461 0.000 1.021 198 K HN 0.732 nan 8.250 nan 0.000 0.463 199 F N -1.079 118.940 119.950 0.116 0.000 2.146 199 F HA -0.207 4.320 4.527 0.000 0.000 0.469 199 F C 0.129 176.023 175.800 0.158 0.000 1.272 199 F CA -0.028 58.048 58.000 0.128 0.000 1.486 199 F CB -0.404 38.698 39.000 0.170 0.000 3.030 199 F HN 0.697 nan 8.300 nan 0.000 0.636 200 D N 2.891 123.496 120.400 0.341 0.000 2.342 200 D HA 0.204 4.844 4.640 0.000 0.000 0.260 200 D C -0.093 176.500 176.300 0.489 0.000 1.278 200 D CA 0.484 54.685 54.000 0.335 0.000 0.910 200 D CB 0.755 41.690 40.800 0.226 0.000 1.079 200 D HN 0.471 nan 8.370 nan 0.000 0.496 201 T N 3.529 118.316 114.554 0.387 0.000 2.895 201 T HA 0.432 4.782 4.350 0.000 0.000 0.283 201 T C -0.185 174.484 174.700 -0.052 0.000 1.014 201 T CA -0.742 61.484 62.100 0.209 0.000 1.037 201 T CB 1.578 70.553 68.868 0.179 0.000 1.006 201 T HN 0.246 nan 8.240 nan 0.000 0.468 202 L N 3.275 124.182 121.223 -0.526 0.000 2.316 202 L HA 0.625 4.965 4.340 0.000 0.000 0.280 202 L C -1.677 174.985 176.870 -0.348 0.000 1.006 202 L CA -0.606 53.820 54.840 -0.690 0.000 0.836 202 L CB 0.125 41.203 42.059 -1.634 0.000 1.221 202 L HN 0.469 nan 8.230 nan 0.000 0.418 203 F N 5.701 125.602 119.950 -0.083 0.000 2.411 203 F HA 0.532 5.059 4.527 0.000 0.000 0.350 203 F C -0.095 175.761 175.800 0.094 0.000 1.114 203 F CA -0.331 57.687 58.000 0.030 0.000 1.135 203 F CB 1.122 40.162 39.000 0.066 0.000 1.120 203 F HN 0.272 nan 8.300 nan 0.000 0.495 204 L N 3.263 124.618 121.223 0.220 0.000 2.341 204 L HA 0.345 4.685 4.340 0.000 0.000 0.278 204 L C -1.258 175.823 176.870 0.352 0.000 1.005 204 L CA -0.740 54.239 54.840 0.231 0.000 0.818 204 L CB 1.718 43.836 42.059 0.098 0.000 1.259 204 L HN 0.621 nan 8.230 nan 0.000 0.418 205 W N 5.602 126.988 121.300 0.143 0.000 2.318 205 W HA 0.427 5.087 4.660 0.000 0.000 0.315 205 W C -1.648 174.953 176.519 0.137 0.000 1.033 205 W CA -1.428 56.005 57.345 0.146 0.000 1.275 205 W CB 1.297 30.823 29.460 0.110 0.000 1.250 205 W HN 0.184 nan 8.180 nan 0.000 0.421 206 L N 8.621 130.078 121.223 0.390 0.000 2.282 206 L HA 0.261 4.601 4.340 0.000 0.000 0.287 206 L C -0.824 176.122 176.870 0.128 0.000 1.075 206 L CA -0.533 54.410 54.840 0.173 0.000 0.839 206 L CB -0.275 41.916 42.059 0.219 0.000 1.219 206 L HN 0.417 nan 8.230 nan 0.000 0.434 207 Y N 3.601 123.726 120.300 -0.292 0.000 2.519 207 Y HA 0.726 5.276 4.550 0.000 0.000 0.324 207 Y C -0.154 175.653 175.900 -0.155 0.000 1.214 207 Y CA -0.590 57.303 58.100 -0.346 0.000 1.260 207 Y CB 1.761 39.753 38.460 -0.781 0.000 1.311 207 Y HN 0.547 nan 8.280 nan 0.000 0.505 208 S N 3.783 118.817 115.700 -1.109 0.000 2.563 208 S HA 0.346 4.816 4.470 0.000 0.000 0.279 208 S C -1.926 172.061 174.600 -1.021 0.000 1.155 208 S CA -1.060 56.691 58.200 -0.749 0.000 0.928 208 S CB 0.552 63.553 63.200 -0.332 0.000 1.107 208 S HN 0.587 nan 8.310 nan 0.000 0.462 209 K N 4.874 124.920 120.400 -0.592 0.000 2.550 209 K HA 0.059 4.379 4.320 0.000 0.000 0.280 209 K C -1.501 174.818 176.600 -0.468 0.000 0.987 209 K CA -0.863 55.190 56.287 -0.390 0.000 1.048 209 K CB 0.328 32.715 32.500 -0.190 0.000 0.879 209 K HN 0.514 nan 8.250 nan 0.000 0.491 210 P HA -0.209 nan 4.420 nan 0.000 0.215 210 P C 0.727 177.353 177.300 -1.123 0.000 1.157 210 P CA 1.429 63.966 63.100 -0.939 0.000 0.868 210 P CB 0.271 31.500 31.700 -0.785 0.000 0.788 211 E N 0.146 119.989 120.200 -0.596 0.000 2.033 211 E HA -0.152 4.199 4.350 0.000 0.000 0.199 211 E C -0.048 176.424 176.600 -0.214 0.000 1.011 211 E CA 1.813 58.020 56.400 -0.323 0.000 0.815 211 E CB -2.432 27.179 29.700 -0.148 0.000 0.755 211 E HN 0.377 nan 8.360 nan 0.000 0.451 212 P HA -0.127 nan 4.420 nan 0.000 0.215 212 P C 1.860 179.105 177.300 -0.091 0.000 1.153 212 P CA 0.801 63.834 63.100 -0.110 0.000 0.853 212 P CB -0.097 31.537 31.700 -0.110 0.000 0.788 213 L N -1.034 120.087 121.223 -0.169 0.000 1.989 213 L HA -0.169 4.171 4.340 0.000 0.000 0.211 213 L C 2.267 179.207 176.870 0.116 0.000 1.071 213 L CA 1.884 56.680 54.840 -0.073 0.000 0.749 213 L CB -1.443 40.526 42.059 -0.149 0.000 0.890 213 L HN -0.088 nan 8.230 nan 0.000 0.431 214 F N -0.995 118.937 119.950 -0.030 0.000 2.120 214 F HA -0.343 4.184 4.527 0.001 0.000 0.300 214 F C 2.704 178.496 175.800 -0.013 0.000 1.095 214 F CA 0.895 58.886 58.000 -0.015 0.000 1.249 214 F CB -0.438 38.555 39.000 -0.011 0.000 0.995 214 F HN 0.281 nan 8.300 nan 0.000 0.480 215 Q N 1.067 120.975 119.800 0.179 0.000 2.061 215 Q HA -0.185 4.156 4.340 0.000 0.000 0.204 215 Q C 2.052 178.090 176.000 0.064 0.000 0.984 215 Q CA 1.645 57.503 55.803 0.092 0.000 0.846 215 Q CB -0.381 28.386 28.738 0.048 0.000 0.902 215 Q HN 0.243 nan 8.270 nan 0.000 0.421 216 R N -0.799 119.734 120.500 0.055 0.000 2.081 216 R HA -0.030 4.311 4.340 0.000 0.000 0.235 216 R C 2.395 178.723 176.300 0.048 0.000 1.131 216 R CA 1.257 57.379 56.100 0.036 0.000 0.960 216 R CB -0.311 30.000 30.300 0.019 0.000 0.856 216 R HN 0.287 nan 8.270 nan 0.000 0.436 217 L N 0.490 121.761 121.223 0.079 0.000 2.131 217 L HA -0.223 4.117 4.340 0.000 0.000 0.210 217 L C 1.739 178.638 176.870 0.049 0.000 1.092 217 L CA 1.090 55.975 54.840 0.074 0.000 0.759 217 L CB -0.361 41.763 42.059 0.107 0.000 0.903 217 L HN 0.212 nan 8.230 nan 0.000 0.435 218 D N -0.011 120.417 120.400 0.047 0.000 2.084 218 D HA -0.168 4.472 4.640 0.000 0.000 0.196 218 D C 1.762 178.073 176.300 0.019 0.000 0.985 218 D CA 1.282 55.296 54.000 0.022 0.000 0.826 218 D CB -0.167 40.646 40.800 0.022 0.000 0.978 218 D HN 0.297 nan 8.370 nan 0.000 0.456 219 D N 0.550 120.963 120.400 0.021 0.000 2.144 219 D HA -0.159 4.481 4.640 0.000 0.000 0.199 219 D C 2.049 178.357 176.300 0.014 0.000 0.984 219 D CA 0.470 54.478 54.000 0.014 0.000 0.834 219 D CB -0.149 40.657 40.800 0.011 0.000 0.955 219 D HN 0.090 nan 8.370 nan 0.000 0.465 220 R N 1.503 122.016 120.500 0.020 0.000 2.091 220 R HA -0.114 4.226 4.340 0.000 0.000 0.238 220 R C 2.036 178.352 176.300 0.026 0.000 1.136 220 R CA 0.834 56.948 56.100 0.023 0.000 0.959 220 R CB -0.802 29.517 30.300 0.031 0.000 0.856 220 R HN 0.113 nan 8.270 nan 0.000 0.437 221 V N 1.589 121.520 119.914 0.028 0.000 2.453 221 V HA -0.188 3.932 4.120 0.000 0.000 0.247 221 V C 1.998 178.108 176.094 0.027 0.000 1.048 221 V CA 1.972 64.292 62.300 0.033 0.000 1.049 221 V CB -0.402 31.438 31.823 0.029 0.000 0.672 221 V HN 0.293 nan 8.190 nan 0.000 0.457 222 D N 0.750 121.159 120.400 0.015 0.000 2.081 222 D HA -0.193 4.448 4.640 0.000 0.000 0.194 222 D C 1.713 178.016 176.300 0.005 0.000 0.986 222 D CA 1.999 56.003 54.000 0.007 0.000 0.837 222 D CB -0.508 40.293 40.800 0.002 0.000 0.985 222 D HN 0.732 nan 8.370 nan 0.000 0.448 223 D N -0.404 119.998 120.400 0.005 0.000 2.392 223 D HA -0.128 4.513 4.640 0.000 0.000 0.228 223 D C 1.880 178.182 176.300 0.004 0.000 1.003 223 D CA 0.410 54.411 54.000 0.002 0.000 0.917 223 D CB -0.287 40.513 40.800 0.001 0.000 0.890 223 D HN 0.166 nan 8.370 nan 0.000 0.532 224 M N -0.460 119.145 119.600 0.009 0.000 2.435 224 M HA 0.141 4.622 4.480 0.000 0.000 0.265 224 M C 1.314 177.613 176.300 -0.002 0.000 1.104 224 M CA 0.815 56.121 55.300 0.011 0.000 1.140 224 M CB 0.223 32.837 32.600 0.024 0.000 1.372 224 M HN 0.124 nan 8.290 nan 0.000 0.456 225 L N -0.572 120.646 121.223 -0.008 0.000 2.270 225 L HA -0.019 4.322 4.340 0.000 0.000 0.210 225 L C 1.874 178.728 176.870 -0.027 0.000 1.104 225 L CA 0.731 55.551 54.840 -0.034 0.000 0.804 225 L CB -0.434 41.602 42.059 -0.038 0.000 0.937 225 L HN 0.265 nan 8.230 nan 0.000 0.450 226 E N 0.402 120.594 120.200 -0.014 0.000 2.204 226 E HA -0.146 4.204 4.350 0.000 0.000 0.194 226 E C 1.782 178.379 176.600 -0.006 0.000 0.989 226 E CA 0.686 57.080 56.400 -0.009 0.000 0.824 226 E CB 0.087 29.783 29.700 -0.006 0.000 0.756 226 E HN 0.367 nan 8.360 nan 0.000 0.477 227 R N -0.324 120.173 120.500 -0.005 0.000 2.320 227 R HA 0.098 4.438 4.340 0.000 0.000 0.211 227 R C 0.377 176.677 176.300 -0.000 0.000 0.931 227 R CA 0.459 56.558 56.100 -0.002 0.000 1.071 227 R CB 0.604 30.904 30.300 0.000 0.000 1.025 227 R HN 0.153 nan 8.270 nan 0.000 0.495 228 G N 0.201 108.998 108.800 -0.005 0.000 2.356 228 G HA2 -0.218 3.743 3.960 0.000 0.000 0.233 228 G HA3 -0.218 3.743 3.960 0.000 0.000 0.233 228 G C 0.544 175.439 174.900 -0.008 0.000 1.105 228 G CA -0.042 45.057 45.100 -0.002 0.000 0.861 228 G HN 0.355 nan 8.290 nan 0.000 0.493 229 A N -0.432 122.367 122.820 -0.035 0.000 1.898 229 A HA 0.366 4.686 4.320 0.000 0.000 0.214 229 A C 2.454 179.980 177.584 -0.097 0.000 1.183 229 A CA 1.701 53.701 52.037 -0.061 0.000 0.622 229 A CB -0.245 18.704 19.000 -0.086 0.000 0.824 229 A HN 0.894 nan 8.150 nan 0.000 0.444 230 L N -0.747 120.401 121.223 -0.125 0.000 2.079 230 L HA -0.274 4.067 4.340 0.000 0.000 0.210 230 L C 2.769 179.647 176.870 0.013 0.000 1.081 230 L CA 1.411 56.185 54.840 -0.110 0.000 0.752 230 L CB -0.486 41.532 42.059 -0.068 0.000 0.896 230 L HN 0.329 nan 8.230 nan 0.000 0.433 231 Q N -0.105 119.713 119.800 0.030 0.000 2.135 231 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 231 Q C 2.118 178.177 176.000 0.098 0.000 0.981 231 Q CA 1.561 57.406 55.803 0.070 0.000 0.856 231 Q CB -0.108 28.664 28.738 0.057 0.000 0.902 231 Q HN 0.480 nan 8.270 nan 0.000 0.425 232 E N -0.571 119.674 120.200 0.076 0.000 2.112 232 E HA -0.056 4.295 4.350 0.000 0.000 0.190 232 E C 1.858 178.538 176.600 0.133 0.000 0.979 232 E CA 0.507 56.971 56.400 0.107 0.000 0.814 232 E CB 0.013 29.753 29.700 0.067 0.000 0.762 232 E HN 0.348 nan 8.360 nan 0.000 0.460 233 I N 1.215 121.836 120.570 0.084 0.000 2.226 233 I HA -0.295 3.875 4.170 0.000 0.000 0.245 233 I C 2.223 178.524 176.117 0.306 0.000 1.100 233 I CA 1.273 62.664 61.300 0.151 0.000 1.374 233 I CB -0.171 37.768 38.000 -0.101 0.000 1.057 233 I HN 0.007 nan 8.210 nan 0.000 0.413 234 K N 0.265 120.815 120.400 0.249 0.000 2.057 234 K HA -0.217 4.103 4.320 0.000 0.000 0.206 234 K C 2.184 179.006 176.600 0.371 0.000 1.050 234 K CA 1.133 57.610 56.287 0.317 0.000 0.935 234 K CB -0.188 32.445 32.500 0.222 0.000 0.715 234 K HN 0.321 nan 8.250 nan 0.000 0.439 235 Q N 1.131 121.114 119.800 0.306 0.000 2.061 235 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 235 Q C 2.133 178.411 176.000 0.462 0.000 0.984 235 Q CA 1.279 57.284 55.803 0.336 0.000 0.846 235 Q CB -0.043 28.878 28.738 0.305 0.000 0.902 235 Q HN 0.320 nan 8.270 nan 0.000 0.421 236 L N -0.266 121.201 121.223 0.407 0.000 2.083 236 L HA -0.213 4.127 4.340 0.000 0.000 0.209 236 L C 2.360 179.563 176.870 0.554 0.000 1.083 236 L CA 1.249 56.258 54.840 0.282 0.000 0.752 236 L CB -0.350 41.660 42.059 -0.083 0.000 0.899 236 L HN 0.386 nan 8.230 nan 0.000 0.433 237 Y N 0.586 121.225 120.300 0.566 0.000 2.314 237 Y HA -0.254 4.297 4.550 0.000 0.000 0.293 237 Y C 2.409 178.620 175.900 0.520 0.000 1.129 237 Y CA 1.656 60.137 58.100 0.635 0.000 1.201 237 Y CB -0.010 38.712 38.460 0.437 0.000 0.999 237 Y HN 0.221 nan 8.280 nan 0.000 0.541 238 E N -0.514 119.928 120.200 0.403 0.000 2.017 238 E HA -0.299 4.051 4.350 0.000 0.000 0.193 238 E C 2.215 178.973 176.600 0.264 0.000 0.997 238 E CA 2.060 58.605 56.400 0.241 0.000 0.804 238 E CB -1.035 28.819 29.700 0.257 0.000 0.757 238 E HN 0.602 nan 8.360 nan 0.000 0.448 239 Y N -0.740 119.746 120.300 0.311 0.000 2.165 239 Y HA -0.314 4.236 4.550 0.000 0.000 0.286 239 Y C 2.244 178.341 175.900 0.328 0.000 1.155 239 Y CA 1.872 60.185 58.100 0.354 0.000 1.164 239 Y CB -0.328 38.508 38.460 0.626 0.000 0.978 239 Y HN 0.279 nan 8.280 nan 0.000 0.513 240 Y N 0.916 121.548 120.300 0.554 0.000 2.128 240 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 240 Y C 1.619 177.523 175.900 0.006 0.000 1.154 240 Y CA 1.294 59.546 58.100 0.255 0.000 1.149 240 Y CB -0.726 37.898 38.460 0.274 0.000 0.976 240 Y HN -0.004 nan 8.280 nan 0.000 0.505 241 S N 0.409 116.032 115.700 -0.128 0.000 2.640 241 S HA 0.007 4.477 4.470 0.000 0.000 0.262 241 S C 0.157 174.598 174.600 -0.265 0.000 1.232 241 S CA 0.028 58.029 58.200 -0.332 0.000 0.988 241 S CB 0.481 63.438 63.200 -0.405 0.000 1.034 241 S HN 0.492 nan 8.310 nan 0.000 0.569 242 Q N 0.012 119.666 119.800 -0.244 0.000 2.408 242 Q HA -0.320 4.021 4.340 0.000 0.000 0.290 242 Q C -0.306 175.507 176.000 -0.311 0.000 1.221 242 Q CA 1.340 57.009 55.803 -0.223 0.000 0.895 242 Q CB -1.632 27.008 28.738 -0.163 0.000 1.241 242 Q HN 0.540 nan 8.270 nan 0.000 0.494 243 N N 0.201 118.638 118.700 -0.437 0.000 1.938 243 N HA 0.060 4.800 4.740 0.000 0.000 0.225 243 N C -1.055 173.995 175.510 -0.767 0.000 1.400 243 N CA 0.362 53.015 53.050 -0.662 0.000 0.772 243 N CB 0.558 38.504 38.487 -0.902 0.000 1.124 243 N HN 0.381 nan 8.380 nan 0.000 0.513 244 K N 0.796 120.893 120.400 -0.505 0.000 3.490 244 K HA -0.194 4.126 4.320 0.000 0.000 0.273 244 K C -0.863 175.544 176.600 -0.322 0.000 0.916 244 K CA 0.715 56.791 56.287 -0.351 0.000 0.718 244 K CB -1.855 30.507 32.500 -0.229 0.000 1.477 244 K HN 0.267 nan 8.250 nan 0.000 0.452 245 F N 0.646 120.273 119.950 -0.537 0.000 2.404 245 F HA 0.157 4.684 4.527 0.000 0.000 0.339 245 F C 1.542 177.052 175.800 -0.484 0.000 1.105 245 F CA -0.902 56.720 58.000 -0.630 0.000 1.087 245 F CB 1.403 39.728 39.000 -1.124 0.000 1.143 245 F HN 0.091 nan 8.300 nan 0.000 0.491 246 T N 0.283 114.860 114.554 0.039 0.000 2.929 246 T HA 0.246 4.596 4.350 0.000 0.000 0.284 246 T C -1.732 173.087 174.700 0.199 0.000 1.014 246 T CA -2.127 60.036 62.100 0.105 0.000 1.051 246 T CB 1.671 70.577 68.868 0.064 0.000 1.028 246 T HN 0.342 nan 8.240 nan 0.000 0.485 247 P HA -0.183 nan 4.420 nan 0.000 0.222 247 P C 0.861 178.215 177.300 0.090 0.000 1.142 247 P CA 1.137 64.336 63.100 0.165 0.000 0.788 247 P CB 0.034 31.795 31.700 0.101 0.000 0.767 248 E N -0.015 120.224 120.200 0.064 0.000 2.494 248 E HA -0.114 4.237 4.350 0.000 0.000 0.193 248 E C 1.803 178.412 176.600 0.014 0.000 1.074 248 E CA 0.089 56.510 56.400 0.035 0.000 0.867 248 E CB -0.290 29.427 29.700 0.028 0.000 0.924 248 E HN 0.214 nan 8.360 nan 0.000 0.502 249 Q N 0.481 120.271 119.800 -0.016 0.000 2.408 249 Q HA 0.060 4.400 4.340 0.000 0.000 0.205 249 Q C 0.841 176.804 176.000 -0.061 0.000 0.919 249 Q CA 0.472 56.189 55.803 -0.143 0.000 0.932 249 Q CB 0.009 28.470 28.738 -0.463 0.000 1.058 249 Q HN 0.293 nan 8.270 nan 0.000 0.517 250 C N 1.920 121.252 119.300 0.052 0.000 2.376 250 C HA 0.112 4.572 4.460 0.000 0.000 0.407 250 C C 0.643 175.703 174.990 0.117 0.000 1.303 250 C CA 0.196 59.309 59.018 0.158 0.000 1.572 250 C CB -1.738 26.098 27.740 0.159 0.000 1.706 250 C HN 0.473 nan 8.230 nan 0.000 0.593 251 E N 0.122 120.379 120.200 0.093 0.000 2.676 251 E HA 0.105 4.455 4.350 0.000 0.000 0.222 251 E C -0.611 176.045 176.600 0.093 0.000 0.968 251 E CA 0.001 56.447 56.400 0.077 0.000 1.090 251 E CB 0.444 30.180 29.700 0.060 0.000 1.066 251 E HN 0.659 nan 8.360 nan 0.000 0.496 252 N N -0.382 118.393 118.700 0.125 0.000 2.225 252 N HA 0.446 5.186 4.740 0.000 0.000 0.298 252 N C 0.153 175.734 175.510 0.117 0.000 1.076 252 N CA 0.017 53.148 53.050 0.137 0.000 0.792 252 N CB 1.879 40.448 38.487 0.137 0.000 1.498 252 N HN 0.093 nan 8.380 nan 0.000 0.474 253 G N -0.273 108.573 108.800 0.077 0.000 2.602 253 G HA2 -0.348 3.612 3.960 0.000 0.000 0.317 253 G HA3 -0.348 3.612 3.960 0.000 0.000 0.317 253 G C 0.991 175.616 174.900 -0.459 0.000 1.327 253 G CA 0.627 45.667 45.100 -0.099 0.000 0.971 253 G HN 0.548 nan 8.290 nan 0.000 0.540 254 V N -1.102 118.041 119.914 -1.285 0.000 2.453 254 V HA -0.228 3.893 4.120 0.000 0.000 0.252 254 V C 2.428 177.978 176.094 -0.906 0.000 1.068 254 V CA 2.935 64.402 62.300 -1.388 0.000 1.070 254 V CB -1.063 29.539 31.823 -2.034 0.000 0.664 254 V HN 0.598 nan 8.190 nan 0.000 0.461 255 W N 0.458 121.491 121.300 -0.446 0.000 2.662 255 W HA -0.068 4.593 4.660 0.001 0.000 0.249 255 W C 2.273 178.731 176.519 -0.102 0.000 1.251 255 W CA 0.412 57.595 57.345 -0.270 0.000 1.277 255 W CB -0.609 28.714 29.460 -0.227 0.000 1.140 255 W HN 0.341 nan 8.180 nan 0.000 0.645 256 Q N -0.153 119.646 119.800 -0.002 0.000 2.373 256 Q HA 0.039 4.380 4.340 0.000 0.000 0.210 256 Q C 1.274 177.261 176.000 -0.021 0.000 0.913 256 Q CA -0.011 55.803 55.803 0.017 0.000 0.911 256 Q CB -0.124 28.616 28.738 0.002 0.000 1.040 256 Q HN 0.049 nan 8.270 nan 0.000 0.521 257 V N 2.063 121.933 119.914 -0.073 0.000 2.992 257 V HA -0.160 3.961 4.120 0.000 0.000 0.294 257 V C 0.113 176.200 176.094 -0.011 0.000 1.254 257 V CA 0.774 63.030 62.300 -0.073 0.000 1.359 257 V CB 0.306 32.054 31.823 -0.125 0.000 0.914 257 V HN 0.213 nan 8.190 nan 0.000 0.519 258 I N 6.613 127.166 120.570 -0.030 0.000 2.269 258 I HA 0.492 4.662 4.170 0.000 0.000 0.293 258 I C 1.084 177.245 176.117 0.072 0.000 1.106 258 I CA 0.868 62.170 61.300 0.004 0.000 1.248 258 I CB 0.363 38.345 38.000 -0.030 0.000 1.444 258 I HN 0.916 nan 8.210 nan 0.000 0.497 259 G N 4.224 113.115 108.800 0.151 0.000 3.859 259 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 259 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 259 G C 0.079 175.212 174.900 0.388 0.000 0.892 259 G CA -0.254 45.008 45.100 0.270 0.000 0.858 259 G HN 0.469 nan 8.290 nan 0.000 0.625 260 F N 2.232 122.271 119.950 0.149 0.000 2.515 260 F HA 0.265 4.793 4.527 0.001 0.000 0.267 260 F C 2.594 178.489 175.800 0.159 0.000 0.923 260 F CA 1.559 59.644 58.000 0.143 0.000 1.107 260 F CB -0.313 38.712 39.000 0.041 0.000 1.175 260 F HN -0.007 nan 8.300 nan 0.000 0.742 261 K N 0.035 120.391 120.400 -0.074 0.000 2.228 261 K HA -0.236 4.084 4.320 0.000 0.000 0.205 261 K C 1.421 177.906 176.600 -0.191 0.000 1.045 261 K CA 2.175 58.336 56.287 -0.210 0.000 0.931 261 K CB -0.561 31.947 32.500 0.012 0.000 0.727 261 K HN 0.263 nan 8.250 nan 0.000 0.458 262 E N 0.444 120.562 120.200 -0.136 0.000 2.150 262 E HA -0.076 4.274 4.350 0.000 0.000 0.193 262 E C 1.153 177.506 176.600 -0.412 0.000 0.985 262 E CA 1.111 57.340 56.400 -0.286 0.000 0.814 262 E CB -0.140 29.322 29.700 -0.396 0.000 0.752 262 E HN 0.467 nan 8.360 nan 0.000 0.466 263 F N -0.845 118.991 119.950 -0.190 0.000 2.727 263 F HA 0.157 4.685 4.527 0.000 0.000 0.302 263 F C 1.565 177.279 175.800 -0.143 0.000 1.097 263 F CA -0.286 57.641 58.000 -0.123 0.000 1.330 263 F CB -0.019 38.935 39.000 -0.077 0.000 1.084 263 F HN -0.023 nan 8.300 nan 0.000 0.578 264 L N 2.113 123.228 121.223 -0.179 0.000 2.021 264 L HA -0.178 4.162 4.340 0.000 0.000 0.215 264 L C -0.169 176.643 176.870 -0.096 0.000 1.074 264 L CA 2.264 56.949 54.840 -0.259 0.000 0.760 264 L CB -1.505 40.369 42.059 -0.309 0.000 0.889 264 L HN -0.053 nan 8.230 nan 0.000 0.433 265 P HA -0.225 nan 4.420 nan 0.000 0.220 265 P C 1.365 178.705 177.300 0.067 0.000 1.148 265 P CA 1.426 64.530 63.100 0.006 0.000 0.803 265 P CB -0.341 31.356 31.700 -0.006 0.000 0.782 266 W N 1.603 122.844 121.300 -0.099 0.000 2.409 266 W HA -0.011 4.649 4.660 0.000 0.000 0.299 266 W C 1.737 178.185 176.519 -0.118 0.000 1.203 266 W CA 0.986 58.289 57.345 -0.069 0.000 1.298 266 W CB -0.920 28.539 29.460 -0.001 0.000 1.127 266 W HN -0.271 nan 8.180 nan 0.000 0.528 267 L N 1.438 122.529 121.223 -0.220 0.000 2.627 267 L HA 0.125 4.465 4.340 0.000 0.000 0.233 267 L C 0.819 177.466 176.870 -0.371 0.000 1.144 267 L CA 0.492 54.959 54.840 -0.622 0.000 0.892 267 L CB -1.597 39.824 42.059 -1.064 0.000 1.039 267 L HN -0.178 nan 8.230 nan 0.000 0.442 277 K N -0.001 120.448 120.400 0.081 0.000 2.287 277 K HA 0.194 4.514 4.320 0.000 0.000 0.199 277 K C 1.991 178.582 176.600 -0.015 0.000 1.061 277 K CA 0.815 57.151 56.287 0.082 0.000 0.976 277 K CB 0.507 33.123 32.500 0.194 0.000 0.898 277 K HN 0.266 nan 8.250 nan 0.000 0.492 278 L N 2.582 123.722 121.223 -0.137 0.000 2.129 278 L HA -0.158 4.182 4.340 0.000 0.000 0.212 278 L C 1.602 178.284 176.870 -0.312 0.000 1.087 278 L CA 1.842 56.333 54.840 -0.583 0.000 0.757 278 L CB -0.264 41.275 42.059 -0.866 0.000 0.896 278 L HN 0.234 nan 8.230 nan 0.000 0.434 279 E N -0.534 119.561 120.200 -0.175 0.000 2.051 279 E HA -0.246 4.104 4.350 0.000 0.000 0.192 279 E C 1.773 178.285 176.600 -0.146 0.000 0.991 279 E CA 1.571 57.894 56.400 -0.130 0.000 0.799 279 E CB -0.185 29.468 29.700 -0.078 0.000 0.748 279 E HN 0.592 nan 8.360 nan 0.000 0.449 280 D N -0.036 120.284 120.400 -0.133 0.000 2.144 280 D HA -0.131 4.509 4.640 0.000 0.000 0.199 280 D C 1.745 177.910 176.300 -0.225 0.000 0.984 280 D CA 0.791 54.708 54.000 -0.139 0.000 0.834 280 D CB -0.180 40.563 40.800 -0.094 0.000 0.955 280 D HN 0.174 nan 8.370 nan 0.000 0.465 281 C N 0.040 119.157 119.300 -0.306 0.000 2.432 281 C HA 0.015 4.476 4.460 0.000 0.000 0.282 281 C C 2.541 177.055 174.990 -0.792 0.000 1.388 281 C CA 0.055 58.736 59.018 -0.561 0.000 1.777 281 C CB -0.941 26.426 27.740 -0.622 0.000 1.882 281 C HN 0.357 nan 8.230 nan 0.000 0.520 282 I N 0.136 120.426 120.570 -0.467 0.000 2.339 282 I HA -0.087 4.083 4.170 0.000 0.000 0.245 282 I C 2.539 178.525 176.117 -0.219 0.000 1.096 282 I CA 1.073 62.198 61.300 -0.291 0.000 1.408 282 I CB -0.538 37.404 38.000 -0.096 0.000 1.092 282 I HN 0.211 nan 8.210 nan 0.000 0.423 283 E N 0.819 120.909 120.200 -0.184 0.000 2.204 283 E HA -0.238 4.112 4.350 0.000 0.000 0.195 283 E C 2.134 178.640 176.600 -0.155 0.000 0.990 283 E CA 0.884 57.202 56.400 -0.137 0.000 0.821 283 E CB -0.170 29.465 29.700 -0.109 0.000 0.750 283 E HN 0.247 nan 8.360 nan 0.000 0.477 284 R N 1.023 121.396 120.500 -0.212 0.000 2.092 284 R HA -0.016 4.324 4.340 0.000 0.000 0.231 284 R C 2.170 178.351 176.300 -0.199 0.000 1.119 284 R CA 1.351 57.329 56.100 -0.203 0.000 0.970 284 R CB -0.555 29.598 30.300 -0.245 0.000 0.864 284 R HN 0.196 nan 8.270 nan 0.000 0.440 285 M N 0.087 119.536 119.600 -0.251 0.000 2.156 285 M HA -0.072 4.408 4.480 0.000 0.000 0.264 285 M C 1.501 177.746 176.300 -0.090 0.000 1.067 285 M CA 1.709 56.909 55.300 -0.167 0.000 1.131 285 M CB 0.005 32.512 32.600 -0.155 0.000 1.368 285 M HN 0.026 nan 8.290 nan 0.000 0.416 286 K N -0.518 119.826 120.400 -0.093 0.000 2.211 286 K HA -0.111 4.210 4.320 0.000 0.000 0.204 286 K C 1.677 178.222 176.600 -0.092 0.000 1.047 286 K CA 1.791 58.036 56.287 -0.070 0.000 0.935 286 K CB -0.227 32.233 32.500 -0.068 0.000 0.728 286 K HN 0.457 nan 8.250 nan 0.000 0.452 287 T N 0.653 115.145 114.554 -0.103 0.000 2.809 287 T HA -0.012 4.338 4.350 0.000 0.000 0.260 287 T C 1.733 176.381 174.700 -0.087 0.000 1.039 287 T CA 0.573 62.607 62.100 -0.110 0.000 1.141 287 T CB 0.027 68.834 68.868 -0.101 0.000 0.869 287 T HN 0.112 nan 8.240 nan 0.000 0.437 288 R N 1.268 121.728 120.500 -0.066 0.000 2.105 288 R HA -0.042 4.299 4.340 0.000 0.000 0.239 288 R C 2.567 178.881 176.300 0.024 0.000 1.135 288 R CA 1.363 57.445 56.100 -0.030 0.000 0.967 288 R CB -1.479 28.795 30.300 -0.042 0.000 0.861 288 R HN 0.386 nan 8.270 nan 0.000 0.442 289 T N 0.849 115.415 114.554 0.020 0.000 2.701 289 T HA -0.107 4.243 4.350 0.000 0.000 0.263 289 T C 1.933 176.657 174.700 0.040 0.000 1.040 289 T CA 1.103 63.254 62.100 0.084 0.000 1.147 289 T CB -0.134 68.768 68.868 0.056 0.000 0.865 289 T HN 0.271 nan 8.240 nan 0.000 0.426 290 R N 0.813 121.254 120.500 -0.098 0.000 2.094 290 R HA -0.159 4.181 4.340 0.000 0.000 0.239 290 R C 2.646 178.823 176.300 -0.205 0.000 1.137 290 R CA 1.765 57.680 56.100 -0.307 0.000 0.943 290 R CB -0.215 29.788 30.300 -0.496 0.000 0.850 290 R HN 0.546 nan 8.270 nan 0.000 0.433 291 Q N -0.960 118.780 119.800 -0.099 0.000 2.061 291 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 291 Q C 1.989 178.050 176.000 0.101 0.000 0.984 291 Q CA 1.846 57.643 55.803 -0.009 0.000 0.846 291 Q CB -0.447 28.294 28.738 0.004 0.000 0.902 291 Q HN 0.405 nan 8.270 nan 0.000 0.421 292 Y N 1.346 121.639 120.300 -0.011 0.000 2.151 292 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 292 Y C 2.219 178.162 175.900 0.072 0.000 1.166 292 Y CA 1.225 59.339 58.100 0.022 0.000 1.163 292 Y CB -0.783 37.683 38.460 0.010 0.000 0.974 292 Y HN 0.091 nan 8.280 nan 0.000 0.511 293 A N 0.596 123.375 122.820 -0.069 0.000 1.908 293 A HA -0.215 4.105 4.320 0.000 0.000 0.218 293 A C 2.305 179.927 177.584 0.063 0.000 1.181 293 A CA 2.091 54.083 52.037 -0.075 0.000 0.627 293 A CB -0.579 18.491 19.000 0.117 0.000 0.818 293 A HN 0.539 nan 8.150 nan 0.000 0.445 294 K N -0.832 119.649 120.400 0.134 0.000 2.057 294 K HA -0.119 4.201 4.320 0.000 0.000 0.207 294 K C 2.328 179.010 176.600 0.136 0.000 1.049 294 K CA 1.350 57.744 56.287 0.178 0.000 0.931 294 K CB -0.200 32.401 32.500 0.168 0.000 0.714 294 K HN 0.364 nan 8.250 nan 0.000 0.440 295 R N 1.272 121.845 120.500 0.121 0.000 2.096 295 R HA -0.133 4.207 4.340 0.000 0.000 0.235 295 R C 2.401 178.788 176.300 0.146 0.000 1.127 295 R CA 1.412 57.599 56.100 0.145 0.000 0.968 295 R CB -0.028 30.383 30.300 0.186 0.000 0.861 295 R HN 0.303 nan 8.270 nan 0.000 0.440 296 Q N -0.338 119.499 119.800 0.061 0.000 2.030 296 Q HA -0.168 4.173 4.340 0.000 0.000 0.204 296 Q C 2.133 178.156 176.000 0.039 0.000 0.986 296 Q CA 1.903 57.728 55.803 0.037 0.000 0.843 296 Q CB -0.087 28.597 28.738 -0.091 0.000 0.904 296 Q HN 0.180 nan 8.270 nan 0.000 0.420 297 V N 1.388 121.362 119.914 0.101 0.000 2.392 297 V HA -0.300 3.820 4.120 0.000 0.000 0.249 297 V C 2.052 178.183 176.094 0.062 0.000 1.059 297 V CA 1.902 64.293 62.300 0.152 0.000 1.051 297 V CB -0.546 31.469 31.823 0.321 0.000 0.658 297 V HN 0.316 nan 8.190 nan 0.000 0.455 298 K N -0.952 119.505 120.400 0.096 0.000 2.057 298 K HA -0.226 4.094 4.320 0.000 0.000 0.207 298 K C 2.076 178.694 176.600 0.030 0.000 1.049 298 K CA 1.909 58.235 56.287 0.064 0.000 0.931 298 K CB -0.297 32.258 32.500 0.091 0.000 0.714 298 K HN 0.655 nan 8.250 nan 0.000 0.440 299 W N 1.879 123.124 121.300 -0.091 0.000 2.358 299 W HA -0.138 4.522 4.660 0.000 0.000 0.303 299 W C 1.532 177.926 176.519 -0.209 0.000 1.208 299 W CA 1.296 58.578 57.345 -0.104 0.000 1.274 299 W CB -0.247 29.184 29.460 -0.049 0.000 1.138 299 W HN -0.026 nan 8.180 nan 0.000 0.515 300 I N 0.898 121.386 120.570 -0.136 0.000 2.361 300 I HA -0.302 3.868 4.170 0.000 0.000 0.251 300 I C 2.132 177.950 176.117 -0.499 0.000 1.133 300 I CA 1.397 62.419 61.300 -0.462 0.000 1.413 300 I CB -0.380 37.037 38.000 -0.971 0.000 1.073 300 I HN -0.104 nan 8.210 nan 0.000 0.424 301 K N 0.331 120.525 120.400 -0.345 0.000 2.284 301 K HA 0.046 4.366 4.320 0.000 0.000 0.198 301 K C 1.767 178.246 176.600 -0.202 0.000 1.048 301 K CA 0.538 56.685 56.287 -0.233 0.000 0.987 301 K CB 0.260 32.707 32.500 -0.088 0.000 0.800 301 K HN 0.197 nan 8.250 nan 0.000 0.486 302 K N -0.734 119.527 120.400 -0.231 0.000 2.370 302 K HA 0.220 4.540 4.320 0.000 0.000 0.194 302 K C 1.515 177.908 176.600 -0.344 0.000 1.070 302 K CA 0.234 56.381 56.287 -0.232 0.000 0.998 302 K CB 0.564 32.958 32.500 -0.178 0.000 0.911 302 K HN -0.005 nan 8.250 nan 0.000 0.533 303 M N -0.012 119.266 119.600 -0.536 0.000 2.969 303 M HA 0.069 4.549 4.480 0.000 0.000 0.234 303 M C 2.046 178.075 176.300 -0.453 0.000 1.409 303 M CA 0.553 55.420 55.300 -0.721 0.000 1.314 303 M CB -1.018 30.532 32.600 -1.749 0.000 1.130 303 M HN 0.036 nan 8.290 nan 0.000 0.558 304 L N 1.723 122.715 121.223 -0.385 0.000 1.944 304 L HA -0.146 4.194 4.340 0.000 0.000 0.218 304 L C 2.300 178.988 176.870 -0.303 0.000 1.075 304 L CA 1.960 56.705 54.840 -0.158 0.000 0.767 304 L CB -1.054 40.988 42.059 -0.028 0.000 0.890 304 L HN 0.260 nan 8.230 nan 0.000 0.434 305 I N -0.341 120.034 120.570 -0.324 0.000 2.087 305 I HA -0.313 3.858 4.170 0.000 0.000 0.240 305 I C -0.211 175.738 176.117 -0.280 0.000 1.054 305 I CA 2.089 63.205 61.300 -0.306 0.000 1.311 305 I CB -1.588 36.262 38.000 -0.250 0.000 1.024 305 I HN 0.299 nan 8.210 nan 0.000 0.402 306 P HA -0.167 nan 4.420 nan 0.000 0.216 306 P C 1.001 178.168 177.300 -0.221 0.000 1.153 306 P CA 1.592 64.572 63.100 -0.201 0.000 0.858 306 P CB -0.063 31.531 31.700 -0.177 0.000 0.789 307 D N -0.467 119.776 120.400 -0.261 0.000 2.144 307 D HA -0.106 4.535 4.640 0.000 0.000 0.199 307 D C 1.536 177.550 176.300 -0.477 0.000 0.984 307 D CA 0.997 54.816 54.000 -0.300 0.000 0.834 307 D CB -0.537 40.117 40.800 -0.243 0.000 0.955 307 D HN 0.332 nan 8.370 nan 0.000 0.465 308 I N -2.264 117.967 120.570 -0.565 0.000 3.826 308 I HA 0.207 4.377 4.170 0.000 0.000 0.319 308 I C -0.161 175.745 176.117 -0.351 0.000 1.394 308 I CA -0.333 60.619 61.300 -0.580 0.000 1.197 308 I CB 0.049 37.557 38.000 -0.820 0.000 1.096 308 I HN -0.298 nan 8.210 nan 0.000 0.409 309 K N 1.858 122.099 120.400 -0.264 0.000 3.104 309 K HA -0.219 4.101 4.320 0.000 0.000 0.285 309 K C 1.001 177.500 176.600 -0.169 0.000 1.136 309 K CA 1.084 57.264 56.287 -0.178 0.000 0.842 309 K CB -2.053 30.366 32.500 -0.134 0.000 1.217 309 K HN 1.069 nan 8.250 nan 0.000 0.467 310 G N 0.167 108.841 108.800 -0.210 0.000 2.149 310 G HA2 -0.297 3.664 3.960 0.000 0.000 0.235 310 G HA3 -0.297 3.664 3.960 0.000 0.000 0.235 310 G C -0.445 174.350 174.900 -0.174 0.000 1.018 310 G CA 0.061 45.053 45.100 -0.180 0.000 0.728 310 G HN 0.409 nan 8.290 nan 0.000 0.508 311 D N 0.374 120.663 120.400 -0.185 0.000 2.563 311 D HA 0.569 5.209 4.640 0.000 0.000 0.222 311 D C 0.283 176.549 176.300 -0.058 0.000 1.145 311 D CA -0.196 53.737 54.000 -0.112 0.000 1.001 311 D CB -0.280 40.493 40.800 -0.044 0.000 1.049 311 D HN 0.531 nan 8.370 nan 0.000 0.515 312 I N 1.720 122.229 120.570 -0.100 0.000 2.913 312 I HA 0.386 4.557 4.170 0.000 0.000 0.302 312 I C -1.739 174.345 176.117 -0.055 0.000 1.246 312 I CA -0.959 60.387 61.300 0.078 0.000 1.010 312 I CB 1.595 39.636 38.000 0.068 0.000 1.259 312 I HN -0.066 nan 8.210 nan 0.000 0.434 313 Y N 5.954 126.318 120.300 0.107 0.000 2.364 313 Y HA 0.542 5.093 4.550 0.000 0.000 0.340 313 Y C -0.328 175.626 175.900 0.091 0.000 0.975 313 Y CA -0.626 57.514 58.100 0.067 0.000 1.089 313 Y CB 1.696 40.169 38.460 0.022 0.000 1.192 313 Y HN 0.330 nan 8.280 nan 0.000 0.454 314 L N 4.105 125.402 121.223 0.122 0.000 2.399 314 L HA 0.492 4.832 4.340 0.000 0.000 0.266 314 L C -0.758 176.105 176.870 -0.012 0.000 1.114 314 L CA -0.544 54.298 54.840 0.003 0.000 0.804 314 L CB 0.867 42.823 42.059 -0.171 0.000 1.146 314 L HN 0.529 nan 8.230 nan 0.000 0.451 315 L N 2.702 123.886 121.223 -0.066 0.000 2.457 315 L HA 0.269 4.610 4.340 0.000 0.000 0.266 315 L C -0.787 176.030 176.870 -0.088 0.000 0.979 315 L CA -0.600 54.195 54.840 -0.074 0.000 0.857 315 L CB 1.679 43.693 42.059 -0.075 0.000 1.213 315 L HN 0.485 nan 8.230 nan 0.000 0.418 316 D N 3.219 123.574 120.400 -0.076 0.000 2.363 316 D HA 0.214 4.855 4.640 0.000 0.000 0.263 316 D C 0.255 176.537 176.300 -0.029 0.000 1.258 316 D CA 0.261 54.237 54.000 -0.040 0.000 0.907 316 D CB 1.673 42.455 40.800 -0.030 0.000 1.107 316 D HN 0.615 nan 8.370 nan 0.000 0.495 317 A N 3.192 126.014 122.820 0.004 0.000 2.749 317 A HA 0.196 4.516 4.320 0.000 0.000 0.299 317 A C 1.338 178.960 177.584 0.062 0.000 1.105 317 A CA -0.420 51.679 52.037 0.104 0.000 0.987 317 A CB 0.290 19.421 19.000 0.218 0.000 1.180 317 A HN 0.495 nan 8.150 nan 0.000 0.528 318 T N -0.567 113.985 114.554 -0.003 0.000 2.937 318 T HA -0.016 4.334 4.350 0.000 0.000 0.260 318 T C 0.595 175.293 174.700 -0.003 0.000 1.051 318 T CA 1.226 63.300 62.100 -0.044 0.000 1.141 318 T CB -0.076 68.749 68.868 -0.073 0.000 0.879 318 T HN 0.492 nan 8.240 nan 0.000 0.459 319 D N 1.170 121.587 120.400 0.028 0.000 2.518 319 D HA 0.255 4.895 4.640 0.000 0.000 0.230 319 D C 1.170 177.521 176.300 0.086 0.000 1.138 319 D CA -0.293 53.730 54.000 0.038 0.000 0.964 319 D CB -0.209 40.607 40.800 0.027 0.000 1.011 319 D HN 0.124 nan 8.370 nan 0.000 0.517 320 L N 1.795 123.068 121.223 0.084 0.000 2.137 320 L HA -0.250 4.091 4.340 0.000 0.000 0.213 320 L C 2.409 179.345 176.870 0.110 0.000 1.085 320 L CA 1.511 56.417 54.840 0.110 0.000 0.760 320 L CB -0.531 41.541 42.059 0.021 0.000 0.893 320 L HN 0.409 nan 8.230 nan 0.000 0.434 321 S N -1.268 114.473 115.700 0.069 0.000 2.440 321 S HA -0.219 4.252 4.470 0.000 0.000 0.240 321 S C 1.729 176.382 174.600 0.089 0.000 1.014 321 S CA 1.027 59.263 58.200 0.059 0.000 0.980 321 S CB -0.036 63.187 63.200 0.038 0.000 0.775 321 S HN 0.431 nan 8.310 nan 0.000 0.499 322 Q N -0.202 119.667 119.800 0.116 0.000 2.141 322 Q HA 0.111 4.452 4.340 0.000 0.000 0.207 322 Q C 1.437 177.576 176.000 0.232 0.000 0.996 322 Q CA 0.850 56.727 55.803 0.123 0.000 0.850 322 Q CB -1.069 27.715 28.738 0.077 0.000 0.952 322 Q HN 0.682 nan 8.270 nan 0.000 0.512 323 W N 0.817 122.118 121.300 0.003 0.000 1.459 323 W HA -0.473 4.187 4.660 0.001 0.000 0.290 323 W C 1.245 177.773 176.519 0.016 0.000 1.760 323 W CA 2.669 60.019 57.345 0.009 0.000 2.178 323 W CB -1.472 27.995 29.460 0.011 0.000 1.026 323 W HN 0.477 nan 8.180 nan 0.000 0.451 324 D N -0.098 120.417 120.400 0.193 0.000 2.133 324 D HA -0.142 4.499 4.640 0.000 0.000 0.195 324 D C 2.178 178.449 176.300 -0.048 0.000 0.997 324 D CA 3.236 57.283 54.000 0.078 0.000 0.840 324 D CB -0.373 40.512 40.800 0.142 0.000 0.947 324 D HN 0.318 nan 8.370 nan 0.000 0.452 325 T N -0.527 114.010 114.554 -0.028 0.000 2.814 325 T HA -0.014 4.336 4.350 0.000 0.000 0.254 325 T C 1.588 176.237 174.700 -0.085 0.000 1.037 325 T CA 0.706 62.782 62.100 -0.041 0.000 1.143 325 T CB -0.192 68.670 68.868 -0.010 0.000 0.866 325 T HN 0.145 nan 8.240 nan 0.000 0.431 326 N N 1.277 119.918 118.700 -0.098 0.000 2.331 326 N HA 0.110 4.850 4.740 0.000 0.000 0.180 326 N C 1.617 176.994 175.510 -0.221 0.000 1.019 326 N CA 0.988 53.966 53.050 -0.119 0.000 0.881 326 N CB -0.073 38.369 38.487 -0.075 0.000 0.972 326 N HN 0.414 nan 8.380 nan 0.000 0.435 327 A N 0.466 123.039 122.820 -0.412 0.000 2.283 327 A HA 0.223 4.544 4.320 0.000 0.000 0.225 327 A C 2.306 179.583 177.584 -0.513 0.000 2.109 327 A CA 0.501 52.146 52.037 -0.654 0.000 0.889 327 A CB -0.732 17.356 19.000 -1.520 0.000 1.437 327 A HN 0.093 nan 8.150 nan 0.000 0.595 328 S N 0.455 115.787 115.700 -0.615 0.000 2.414 328 S HA -0.345 4.125 4.470 0.000 0.000 0.238 328 S C 2.147 176.678 174.600 -0.116 0.000 1.055 328 S CA 2.263 60.312 58.200 -0.252 0.000 1.174 328 S CB -0.722 62.416 63.200 -0.104 0.000 1.087 328 S HN 0.580 nan 8.310 nan 0.000 0.428 329 Q N 0.238 119.980 119.800 -0.097 0.000 2.002 329 Q HA -0.169 4.172 4.340 0.000 0.000 0.204 329 Q C 2.517 178.498 176.000 -0.033 0.000 0.988 329 Q CA 1.649 57.428 55.803 -0.040 0.000 0.843 329 Q CB -0.229 28.490 28.738 -0.032 0.000 0.908 329 Q HN 0.409 nan 8.270 nan 0.000 0.420 330 R N 0.222 120.683 120.500 -0.065 0.000 2.096 330 R HA -0.231 4.109 4.340 0.000 0.000 0.240 330 R C 2.181 178.455 176.300 -0.044 0.000 1.139 330 R CA 1.531 57.602 56.100 -0.049 0.000 0.952 330 R CB -0.365 29.896 30.300 -0.065 0.000 0.854 330 R HN 0.298 nan 8.270 nan 0.000 0.436 331 A N 0.934 123.715 122.820 -0.066 0.000 1.851 331 A HA -0.174 4.147 4.320 0.000 0.000 0.216 331 A C 2.202 179.799 177.584 0.021 0.000 1.195 331 A CA 1.761 53.772 52.037 -0.044 0.000 0.622 331 A CB -0.672 18.298 19.000 -0.051 0.000 0.831 331 A HN 0.387 nan 8.150 nan 0.000 0.444 332 I N -0.114 120.518 120.570 0.104 0.000 2.194 332 I HA -0.345 3.825 4.170 0.000 0.000 0.246 332 I C 2.984 179.228 176.117 0.212 0.000 1.093 332 I CA 1.147 62.616 61.300 0.281 0.000 1.355 332 I CB -0.468 37.647 38.000 0.192 0.000 1.046 332 I HN 0.394 nan 8.210 nan 0.000 0.413 333 A N 1.326 124.197 122.820 0.086 0.000 1.851 333 A HA -0.208 4.112 4.320 0.000 0.000 0.216 333 A C 2.309 179.896 177.584 0.005 0.000 1.195 333 A CA 1.811 53.879 52.037 0.051 0.000 0.622 333 A CB -0.909 18.102 19.000 0.019 0.000 0.831 333 A HN 0.390 nan 8.150 nan 0.000 0.444 334 I N -0.330 120.202 120.570 -0.063 0.000 2.179 334 I HA -0.228 3.942 4.170 0.000 0.000 0.242 334 I C 2.705 178.724 176.117 -0.163 0.000 1.088 334 I CA 1.545 62.741 61.300 -0.174 0.000 1.357 334 I CB -0.493 37.311 38.000 -0.327 0.000 1.051 334 I HN 0.239 nan 8.210 nan 0.000 0.409 335 S N 0.750 116.339 115.700 -0.186 0.000 2.383 335 S HA -0.237 4.234 4.470 0.000 0.000 0.229 335 S C 1.742 176.087 174.600 -0.425 0.000 1.030 335 S CA 1.996 59.977 58.200 -0.365 0.000 1.002 335 S CB -0.571 62.236 63.200 -0.655 0.000 0.829 335 S HN 0.465 nan 8.310 nan 0.000 0.467 336 N N 1.461 120.072 118.700 -0.149 0.000 2.043 336 N HA -0.147 4.593 4.740 0.000 0.000 0.193 336 N C 1.111 176.632 175.510 0.018 0.000 1.037 336 N CA 1.842 54.949 53.050 0.095 0.000 0.851 336 N CB -0.230 38.406 38.487 0.249 0.000 1.027 336 N HN 0.179 nan 8.380 nan 0.000 0.422 337 D N -0.605 119.802 120.400 0.012 0.000 2.144 337 D HA -0.133 4.507 4.640 0.000 0.000 0.199 337 D C 1.551 177.859 176.300 0.015 0.000 0.984 337 D CA 0.571 54.578 54.000 0.013 0.000 0.834 337 D CB -0.535 40.273 40.800 0.014 0.000 0.955 337 D HN 0.314 nan 8.370 nan 0.000 0.465 338 F N 1.668 121.525 119.950 -0.155 0.000 2.046 338 F HA -0.161 4.366 4.527 0.001 0.000 0.297 338 F C 2.100 177.826 175.800 -0.123 0.000 1.123 338 F CA 1.282 59.192 58.000 -0.150 0.000 1.199 338 F CB -0.558 38.315 39.000 -0.212 0.000 0.972 338 F HN -0.125 nan 8.300 nan 0.000 0.474 339 I N -0.278 120.083 120.570 -0.349 0.000 2.454 339 I HA -0.266 3.904 4.170 0.000 0.000 0.254 339 I C 1.718 177.689 176.117 -0.243 0.000 1.156 339 I CA 1.350 62.411 61.300 -0.398 0.000 1.433 339 I CB -0.694 37.167 38.000 -0.231 0.000 1.082 339 I HN 0.076 nan 8.210 nan 0.000 0.432 340 S N 1.180 116.797 115.700 -0.139 0.000 2.803 340 S HA 0.020 4.491 4.470 0.000 0.000 0.228 340 S C 0.713 175.257 174.600 -0.094 0.000 0.953 340 S CA -0.045 58.109 58.200 -0.077 0.000 0.983 340 S CB -0.702 62.485 63.200 -0.021 0.000 0.784 340 S HN 0.410 nan 8.310 nan 0.000 0.498 341 N N 1.946 120.545 118.700 -0.168 0.000 2.708 341 N HA -0.181 4.560 4.740 0.000 0.000 0.251 341 N C -0.439 175.034 175.510 -0.061 0.000 1.017 341 N CA 0.797 53.762 53.050 -0.141 0.000 0.742 341 N CB -0.495 37.924 38.487 -0.114 0.000 0.943 341 N HN 0.549 nan 8.380 nan 0.000 0.539 342 R N 0.255 120.734 120.500 -0.036 0.000 2.803 342 R HA 0.481 4.821 4.340 0.000 0.000 0.276 342 R C -2.212 174.109 176.300 0.036 0.000 0.978 342 R CA -1.465 54.636 56.100 0.003 0.000 0.939 342 R CB 1.406 31.709 30.300 0.004 0.000 1.179 342 R HN 0.034 nan 8.270 nan 0.000 0.472 343 P HA 0.051 nan 4.420 nan 0.000 0.271 343 P C -0.226 177.117 177.300 0.072 0.000 1.233 343 P CA -0.076 63.066 63.100 0.070 0.000 0.764 343 P CB 0.428 32.163 31.700 0.059 0.000 0.825 344 I N 3.537 124.162 120.570 0.092 0.000 2.668 344 I HA -0.013 4.158 4.170 0.000 0.000 0.285 344 I C 1.433 177.612 176.117 0.103 0.000 1.168 344 I CA 0.478 61.818 61.300 0.068 0.000 1.424 344 I CB -0.334 37.673 38.000 0.012 0.000 1.377 344 I HN 0.413 nan 8.210 nan 0.000 0.560 345 K N 3.323 123.766 120.400 0.072 0.000 2.374 345 K HA 0.072 4.392 4.320 0.000 0.000 0.196 345 K C 0.275 176.927 176.600 0.087 0.000 1.023 345 K CA -0.179 56.152 56.287 0.072 0.000 1.103 345 K CB 0.294 32.821 32.500 0.046 0.000 0.848 345 K HN 0.546 nan 8.250 nan 0.000 0.528 346 Q N 1.063 120.930 119.800 0.112 0.000 2.392 346 Q HA -0.060 4.280 4.340 0.000 0.000 0.262 346 Q C 0.770 176.874 176.000 0.174 0.000 1.003 346 Q CA 0.292 56.173 55.803 0.131 0.000 0.888 346 Q CB 0.851 29.663 28.738 0.123 0.000 1.260 346 Q HN -0.008 nan 8.270 nan 0.000 0.435 347 E N 1.975 122.238 120.200 0.105 0.000 2.396 347 E HA -0.212 4.138 4.350 0.000 0.000 0.200 347 E C 0.819 177.437 176.600 0.030 0.000 1.023 347 E CA 1.001 57.435 56.400 0.057 0.000 0.857 347 E CB -0.057 29.657 29.700 0.024 0.000 0.775 347 E HN 0.730 nan 8.360 nan 0.000 0.525 348 R N -2.482 118.082 120.500 0.107 0.000 3.870 348 R HA -0.275 4.066 4.340 0.000 0.000 0.463 348 R C -0.875 175.369 176.300 -0.094 0.000 0.790 348 R CA 1.287 57.312 56.100 -0.124 0.000 1.576 348 R CB -1.754 28.292 30.300 -0.423 0.000 2.233 348 R HN 0.208 nan 8.270 nan 0.000 0.463 349 A N 0.176 122.968 122.820 -0.045 0.000 2.511 349 A HA 0.475 4.796 4.320 0.000 0.000 0.292 349 A C -2.800 174.752 177.584 -0.053 0.000 1.045 349 A CA -0.858 51.140 52.037 -0.065 0.000 0.870 349 A CB 1.293 20.234 19.000 -0.097 0.000 1.361 349 A HN 0.115 nan 8.150 nan 0.000 0.396 350 P HA 0.095 nan 4.420 nan 0.000 0.271 350 P C 0.749 178.017 177.300 -0.053 0.000 1.220 350 P CA -0.014 63.059 63.100 -0.044 0.000 0.768 350 P CB 1.038 32.712 31.700 -0.044 0.000 0.848 351 K N 3.255 123.631 120.400 -0.040 0.000 2.108 351 K HA -0.276 4.044 4.320 0.000 0.000 0.219 351 K C 1.931 178.503 176.600 -0.046 0.000 1.054 351 K CA 2.434 58.697 56.287 -0.040 0.000 0.945 351 K CB -1.319 31.164 32.500 -0.029 0.000 0.728 351 K HN 0.616 nan 8.250 nan 0.000 0.462 352 A N 0.839 123.634 122.820 -0.042 0.000 1.917 352 A HA -0.158 4.163 4.320 0.000 0.000 0.219 352 A C 2.138 179.687 177.584 -0.060 0.000 1.182 352 A CA 1.693 53.707 52.037 -0.039 0.000 0.633 352 A CB -0.439 18.546 19.000 -0.026 0.000 0.819 352 A HN 0.313 nan 8.150 nan 0.000 0.448 353 L N -1.281 119.886 121.223 -0.093 0.000 2.640 353 L HA 0.132 4.472 4.340 0.000 0.000 0.230 353 L C 1.916 178.682 176.870 -0.174 0.000 1.123 353 L CA 0.377 55.114 54.840 -0.173 0.000 0.900 353 L CB -0.238 41.667 42.059 -0.256 0.000 1.146 353 L HN 0.512 nan 8.230 nan 0.000 0.484 354 E N 1.204 121.336 120.200 -0.114 0.000 2.169 354 E HA -0.280 4.070 4.350 0.000 0.000 0.202 354 E C 1.636 178.180 176.600 -0.094 0.000 1.016 354 E CA 1.476 57.819 56.400 -0.095 0.000 0.817 354 E CB 0.256 29.916 29.700 -0.067 0.000 0.736 354 E HN 0.406 nan 8.360 nan 0.000 0.462 355 E N 0.130 120.273 120.200 -0.094 0.000 2.268 355 E HA -0.127 4.224 4.350 0.000 0.000 0.195 355 E C 2.170 178.719 176.600 -0.086 0.000 0.995 355 E CA 0.413 56.766 56.400 -0.079 0.000 0.836 355 E CB -0.068 29.592 29.700 -0.065 0.000 0.763 355 E HN 0.446 nan 8.360 nan 0.000 0.491 356 L N 0.078 121.219 121.223 -0.136 0.000 2.191 356 L HA -0.133 4.207 4.340 0.000 0.000 0.212 356 L C 2.165 179.035 176.870 -0.000 0.000 1.103 356 L CA 0.799 55.572 54.840 -0.112 0.000 0.769 356 L CB -0.273 41.596 42.059 -0.318 0.000 0.908 356 L HN 0.106 nan 8.230 nan 0.000 0.438 357 L N -0.776 120.430 121.223 -0.028 0.000 2.567 357 L HA 0.076 4.416 4.340 0.000 0.000 0.225 357 L C 1.454 178.299 176.870 -0.042 0.000 1.119 357 L CA -0.361 54.471 54.840 -0.013 0.000 0.871 357 L CB -0.258 41.778 42.059 -0.039 0.000 1.036 357 L HN 0.245 nan 8.230 nan 0.000 0.459 358 S N -0.451 115.222 115.700 -0.046 0.000 2.576 358 S HA 0.031 4.501 4.470 0.000 0.000 0.272 358 S C 1.231 175.803 174.600 -0.046 0.000 1.352 358 S CA -0.510 57.662 58.200 -0.047 0.000 1.021 358 S CB 1.032 64.205 63.200 -0.044 0.000 0.887 358 S HN 0.083 nan 8.310 nan 0.000 0.542 359 K N 2.043 122.415 120.400 -0.047 0.000 2.057 359 K HA -0.072 4.248 4.320 0.000 0.000 0.207 359 K C 2.357 178.931 176.600 -0.044 0.000 1.049 359 K CA 1.535 57.792 56.287 -0.049 0.000 0.931 359 K CB -1.315 31.158 32.500 -0.045 0.000 0.714 359 K HN 0.876 nan 8.250 nan 0.000 0.440 360 G N 1.856 110.633 108.800 -0.038 0.000 2.469 360 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 360 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 360 G C 1.321 176.203 174.900 -0.031 0.000 1.136 360 G CA 0.590 45.670 45.100 -0.033 0.000 0.759 360 G HN 0.304 nan 8.290 nan 0.000 0.562 361 E N 0.019 120.201 120.200 -0.030 0.000 2.481 361 E HA 0.016 4.366 4.350 0.000 0.000 0.195 361 E C 2.135 178.716 176.600 -0.031 0.000 1.047 361 E CA 1.140 57.526 56.400 -0.022 0.000 0.867 361 E CB 0.297 29.987 29.700 -0.017 0.000 0.858 361 E HN 0.652 nan 8.360 nan 0.000 0.513 362 T N -2.262 112.264 114.554 -0.047 0.000 1.944 362 T HA -0.036 4.314 4.350 0.000 0.000 0.177 362 T C 1.991 176.644 174.700 -0.078 0.000 0.694 362 T CA 0.766 62.823 62.100 -0.072 0.000 1.337 362 T CB -0.513 68.305 68.868 -0.083 0.000 3.196 362 T HN -0.014 nan 8.240 nan 0.000 0.405 363 T N 0.301 114.805 114.554 -0.083 0.000 2.822 363 T HA -0.198 4.152 4.350 0.000 0.000 0.270 363 T C 1.969 176.634 174.700 -0.059 0.000 1.064 363 T CA 1.889 63.943 62.100 -0.077 0.000 1.131 363 T CB -0.851 67.974 68.868 -0.073 0.000 0.858 363 T HN 0.302 nan 8.240 nan 0.000 0.483 364 M N 1.210 120.779 119.600 -0.052 0.000 2.213 364 M HA 0.075 4.555 4.480 0.000 0.000 0.263 364 M C 1.911 178.188 176.300 -0.040 0.000 1.062 364 M CA 1.576 56.850 55.300 -0.043 0.000 1.105 364 M CB -0.428 32.148 32.600 -0.039 0.000 1.385 364 M HN 0.205 nan 8.290 nan 0.000 0.417 365 K N -0.152 120.224 120.400 -0.040 0.000 2.418 365 K HA 0.042 4.362 4.320 0.000 0.000 0.195 365 K C 0.013 176.593 176.600 -0.034 0.000 1.035 365 K CA 0.196 56.466 56.287 -0.027 0.000 1.003 365 K CB 0.021 32.507 32.500 -0.024 0.000 0.793 365 K HN 0.310 nan 8.250 nan 0.000 0.494 366 K N 1.740 122.109 120.400 -0.052 0.000 2.412 366 K HA 0.025 4.345 4.320 0.000 0.000 0.281 366 K C -0.257 176.298 176.600 -0.075 0.000 1.027 366 K CA -0.402 55.849 56.287 -0.060 0.000 0.989 366 K CB 0.556 33.024 32.500 -0.053 0.000 0.935 366 K HN -0.084 nan 8.250 nan 0.000 0.475 367 L N 4.124 125.269 121.223 -0.130 0.000 2.462 367 L HA -0.022 4.318 4.340 0.000 0.000 0.272 367 L C 0.299 176.936 176.870 -0.388 0.000 1.166 367 L CA 0.729 55.396 54.840 -0.288 0.000 0.880 367 L CB 0.352 42.099 42.059 -0.520 0.000 1.142 367 L HN 0.696 nan 8.230 nan 0.000 0.473 368 D N 0.846 121.044 120.400 -0.336 0.000 2.455 368 D HA 0.080 4.720 4.640 0.000 0.000 0.228 368 D C -0.025 176.074 176.300 -0.335 0.000 1.070 368 D CA -0.095 53.770 54.000 -0.224 0.000 0.881 368 D CB -0.223 40.541 40.800 -0.061 0.000 1.087 368 D HN 0.456 nan 8.370 nan 0.000 0.498 369 D N -0.206 119.976 120.400 -0.364 0.000 2.325 369 D HA 0.104 4.745 4.640 0.000 0.000 0.251 369 D C -0.509 175.598 176.300 -0.321 0.000 1.196 369 D CA -0.351 53.532 54.000 -0.195 0.000 0.866 369 D CB 0.466 41.227 40.800 -0.066 0.000 1.101 369 D HN 0.190 nan 8.370 nan 0.000 0.476 370 W N 1.548 122.906 121.300 0.097 0.000 3.008 370 W HA 0.064 4.724 4.660 0.000 0.000 0.355 370 W C 0.877 177.490 176.519 0.155 0.000 1.095 370 W CA -0.398 57.013 57.345 0.110 0.000 1.738 370 W CB 0.033 29.554 29.460 0.102 0.000 1.091 370 W HN 0.307 nan 8.180 nan 0.000 0.574 371 T N -0.563 114.150 114.554 0.266 0.000 2.871 371 T HA -0.042 4.308 4.350 0.000 0.000 0.296 371 T C -0.102 174.627 174.700 0.048 0.000 0.998 371 T CA -0.024 62.142 62.100 0.109 0.000 1.162 371 T CB 0.393 69.217 68.868 -0.073 0.000 0.947 371 T HN -0.013 nan 8.240 nan 0.000 0.536 372 H N 2.149 121.123 119.070 -0.160 0.000 2.629 372 H HA 0.476 5.032 4.556 0.000 0.000 0.357 372 H C -0.679 174.368 175.328 -0.467 0.000 1.121 372 H CA -0.282 55.676 56.048 -0.151 0.000 1.406 372 H CB 0.373 30.089 29.762 -0.077 0.000 1.456 372 H HN 0.710 nan 8.280 nan 0.000 0.579 373 Y N -0.153 120.033 120.300 -0.190 0.000 2.477 373 Y HA 0.374 4.924 4.550 0.000 0.000 0.347 373 Y C -0.234 175.477 175.900 -0.315 0.000 0.981 373 Y CA -0.762 57.013 58.100 -0.542 0.000 1.033 373 Y CB 2.095 39.801 38.460 -1.257 0.000 1.245 373 Y HN 0.499 nan 8.280 nan 0.000 0.455 374 T N 1.726 116.204 114.554 -0.125 0.000 2.847 374 T HA 0.196 4.546 4.350 0.000 0.000 0.291 374 T C -0.929 173.910 174.700 0.232 0.000 0.998 374 T CA -0.507 61.635 62.100 0.071 0.000 0.967 374 T CB 0.646 69.539 68.868 0.041 0.000 0.954 374 T HN 0.772 nan 8.240 nan 0.000 0.441 375 C N 4.758 124.311 119.300 0.423 0.000 2.566 375 C HA 0.224 4.684 4.460 0.000 0.000 0.393 375 C C 1.674 176.858 174.990 0.323 0.000 1.309 375 C CA -0.454 58.895 59.018 0.553 0.000 1.801 375 C CB -1.318 26.837 27.740 0.692 0.000 2.493 375 C HN 1.007 nan 8.230 nan 0.000 0.575 376 N N 3.697 122.565 118.700 0.279 0.000 2.467 376 N HA -0.036 4.704 4.740 0.000 0.000 0.184 376 N C 0.538 176.126 175.510 0.129 0.000 1.106 376 N CA 0.675 53.827 53.050 0.170 0.000 0.892 376 N CB 0.029 38.600 38.487 0.140 0.000 0.969 376 N HN 0.469 nan 8.380 nan 0.000 0.454 377 V N -0.913 119.087 119.914 0.144 0.000 3.523 377 V HA 0.215 4.335 4.120 0.000 0.000 0.255 377 V C 0.361 176.488 176.094 0.055 0.000 1.226 377 V CA -0.072 62.258 62.300 0.051 0.000 1.092 377 V CB -0.031 31.759 31.823 -0.055 0.000 0.817 377 V HN 0.319 nan 8.190 nan 0.000 0.458 378 C N 2.218 121.609 119.300 0.151 0.000 2.358 378 C HA 0.795 5.255 4.460 0.000 0.000 0.342 378 C C 0.268 175.333 174.990 0.125 0.000 1.234 378 C CA -0.814 58.301 59.018 0.161 0.000 1.969 378 C CB 0.378 28.317 27.740 0.332 0.000 2.346 378 C HN 0.629 nan 8.230 nan 0.000 0.525 379 R N 2.529 123.081 120.500 0.086 0.000 2.604 379 R HA 0.468 4.808 4.340 0.000 0.000 0.270 379 R C -1.341 174.990 176.300 0.051 0.000 1.052 379 R CA -0.644 55.495 56.100 0.066 0.000 0.902 379 R CB 0.948 31.280 30.300 0.053 0.000 1.233 379 R HN 0.595 nan 8.270 nan 0.000 0.455 380 N N 0.368 119.095 118.700 0.044 0.000 2.434 380 N HA 0.151 4.892 4.740 0.000 0.000 0.266 380 N C 1.001 176.525 175.510 0.023 0.000 1.223 380 N CA 0.299 53.368 53.050 0.032 0.000 0.972 380 N CB 1.395 39.899 38.487 0.028 0.000 1.207 380 N HN 0.749 nan 8.380 nan 0.000 0.525 381 A N 0.678 123.507 122.820 0.015 0.000 1.997 381 A HA -0.238 4.082 4.320 0.000 0.000 0.221 381 A C 1.148 178.737 177.584 0.009 0.000 1.172 381 A CA 2.215 54.258 52.037 0.010 0.000 0.645 381 A CB -0.715 18.288 19.000 0.005 0.000 0.813 381 A HN 0.820 nan 8.150 nan 0.000 0.454 382 D N -2.522 117.884 120.400 0.010 0.000 2.352 382 D HA 0.311 4.951 4.640 0.000 0.000 0.232 382 D C 1.229 177.538 176.300 0.015 0.000 1.055 382 D CA 0.998 55.003 54.000 0.009 0.000 0.891 382 D CB -0.436 40.369 40.800 0.008 0.000 0.897 382 D HN 0.696 nan 8.370 nan 0.000 0.529 383 G N -0.138 108.673 108.800 0.019 0.000 2.304 383 G HA2 -0.367 3.593 3.960 0.000 0.000 0.252 383 G HA3 -0.367 3.593 3.960 0.000 0.000 0.252 383 G C 0.421 175.339 174.900 0.030 0.000 1.014 383 G CA 0.296 45.409 45.100 0.022 0.000 0.619 383 G HN 0.477 nan 8.290 nan 0.000 0.525 384 K N 0.949 121.369 120.400 0.034 0.000 2.276 384 K HA 0.328 4.648 4.320 0.000 0.000 0.259 384 K C 0.133 176.766 176.600 0.054 0.000 1.001 384 K CA -0.110 56.203 56.287 0.044 0.000 0.927 384 K CB 0.170 32.699 32.500 0.048 0.000 0.969 384 K HN 0.344 nan 8.250 nan 0.000 0.490 385 N N 0.049 118.785 118.700 0.060 0.000 2.530 385 N HA 0.098 4.838 4.740 0.000 0.000 0.277 385 N C -0.763 174.796 175.510 0.082 0.000 1.168 385 N CA -0.444 52.652 53.050 0.077 0.000 0.979 385 N CB 0.849 39.387 38.487 0.086 0.000 1.141 385 N HN 0.153 nan 8.380 nan 0.000 0.459 386 V N 1.528 121.495 119.914 0.087 0.000 2.694 386 V HA 0.044 4.164 4.120 0.000 0.000 0.306 386 V C 0.092 176.231 176.094 0.075 0.000 1.054 386 V CA 0.124 62.454 62.300 0.050 0.000 1.161 386 V CB 0.469 32.246 31.823 -0.076 0.000 0.916 386 V HN 0.329 nan 8.190 nan 0.000 0.490 387 V N 4.694 124.656 119.914 0.079 0.000 2.447 387 V HA 0.665 4.785 4.120 0.000 0.000 0.292 387 V C 0.259 176.391 176.094 0.064 0.000 1.021 387 V CA -0.404 61.919 62.300 0.038 0.000 0.850 387 V CB 1.529 33.271 31.823 -0.135 0.000 1.005 387 V HN 1.039 nan 8.190 nan 0.000 0.426 388 A N 6.279 129.198 122.820 0.165 0.000 2.293 388 A HA 0.904 5.224 4.320 0.000 0.000 0.302 388 A C -0.543 177.125 177.584 0.140 0.000 1.119 388 A CA -0.494 51.670 52.037 0.211 0.000 0.823 388 A CB 0.702 19.956 19.000 0.424 0.000 1.097 388 A HN 0.752 nan 8.150 nan 0.000 0.491 389 I N 1.196 121.822 120.570 0.094 0.000 2.406 389 I HA 0.574 4.745 4.170 0.000 0.000 0.290 389 I C 0.531 176.747 176.117 0.165 0.000 0.999 389 I CA -0.100 61.213 61.300 0.022 0.000 1.124 389 I CB 1.582 39.523 38.000 -0.098 0.000 1.289 389 I HN 1.074 nan 8.210 nan 0.000 0.441 390 G N 4.497 113.431 108.800 0.224 0.000 3.402 390 G HA2 -0.185 3.776 3.960 0.000 0.000 0.686 390 G HA3 -0.185 3.776 3.960 0.000 0.000 0.686 390 G C 0.320 175.341 174.900 0.202 0.000 0.983 390 G CA 0.041 45.255 45.100 0.191 0.000 0.821 390 G HN 0.933 nan 8.290 nan 0.000 0.500 391 E N 1.616 121.925 120.200 0.181 0.000 2.136 391 E HA -0.294 4.056 4.350 0.000 0.000 0.202 391 E C 2.268 178.840 176.600 -0.047 0.000 1.019 391 E CA 1.952 58.375 56.400 0.039 0.000 0.819 391 E CB -0.066 29.688 29.700 0.089 0.000 0.739 391 E HN 0.710 nan 8.360 nan 0.000 0.458 392 K N -0.452 119.858 120.400 -0.150 0.000 2.020 392 K HA -0.232 4.088 4.320 0.000 0.000 0.212 392 K C 1.851 178.217 176.600 -0.391 0.000 1.050 392 K CA 2.033 58.109 56.287 -0.352 0.000 0.929 392 K CB -0.347 31.790 32.500 -0.605 0.000 0.714 392 K HN 0.305 nan 8.250 nan 0.000 0.443 393 Y N -0.841 119.445 120.300 -0.024 0.000 2.457 393 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 393 Y C 2.112 178.027 175.900 0.026 0.000 1.125 393 Y CA 0.571 58.665 58.100 -0.011 0.000 1.254 393 Y CB -0.244 38.214 38.460 -0.003 0.000 1.012 393 Y HN 0.344 nan 8.280 nan 0.000 0.555 394 W N 1.992 123.238 121.300 -0.090 0.000 2.388 394 W HA -0.176 4.484 4.660 0.001 0.000 0.294 394 W C 1.252 177.656 176.519 -0.192 0.000 1.212 394 W CA 1.389 58.603 57.345 -0.218 0.000 1.271 394 W CB -0.007 28.997 29.460 -0.760 0.000 1.126 394 W HN 0.035 nan 8.180 nan 0.000 0.535 395 K N 0.446 120.602 120.400 -0.407 0.000 2.103 395 K HA -0.138 4.182 4.320 0.000 0.000 0.204 395 K C 1.942 178.314 176.600 -0.380 0.000 1.052 395 K CA 1.590 57.575 56.287 -0.502 0.000 0.945 395 K CB -0.415 31.905 32.500 -0.300 0.000 0.722 395 K HN 0.226 nan 8.250 nan 0.000 0.443 396 I N 0.729 121.171 120.570 -0.213 0.000 2.194 396 I HA -0.337 3.834 4.170 0.000 0.000 0.246 396 I C 2.616 178.658 176.117 -0.125 0.000 1.093 396 I CA 1.528 62.755 61.300 -0.122 0.000 1.355 396 I CB -0.440 37.561 38.000 0.000 0.000 1.046 396 I HN 0.269 nan 8.210 nan 0.000 0.413 397 H N 1.572 120.500 119.070 -0.237 0.000 2.293 397 H HA -0.131 4.426 4.556 0.000 0.000 0.300 397 H C 2.115 177.185 175.328 -0.430 0.000 1.082 397 H CA 1.752 57.651 56.048 -0.248 0.000 1.308 397 H CB -0.467 29.170 29.762 -0.209 0.000 1.375 397 H HN 0.176 nan 8.280 nan 0.000 0.495 398 L N -0.468 120.136 121.223 -1.031 0.000 2.129 398 L HA -0.133 4.208 4.340 0.000 0.000 0.212 398 L C 2.403 178.843 176.870 -0.716 0.000 1.087 398 L CA 1.373 55.429 54.840 -1.308 0.000 0.757 398 L CB -0.490 40.897 42.059 -1.120 0.000 0.896 398 L HN 0.545 nan 8.230 nan 0.000 0.434 399 G N -1.138 107.399 108.800 -0.438 0.000 3.088 399 G HA2 0.027 3.987 3.960 0.000 0.000 0.217 399 G HA3 0.027 3.987 3.960 0.000 0.000 0.217 399 G C 0.622 175.430 174.900 -0.153 0.000 1.159 399 G CA 0.322 45.278 45.100 -0.239 0.000 0.760 399 G HN 0.381 nan 8.290 nan 0.000 0.550 400 S N -0.383 115.221 115.700 -0.160 0.000 2.585 400 S HA 0.259 4.729 4.470 0.000 0.000 0.273 400 S C 1.304 175.887 174.600 -0.028 0.000 1.339 400 S CA -0.514 57.651 58.200 -0.059 0.000 1.028 400 S CB 1.599 64.801 63.200 0.004 0.000 0.906 400 S HN 0.279 nan 8.310 nan 0.000 0.528 401 R N 0.652 121.146 120.500 -0.011 0.000 2.152 401 R HA -0.074 4.266 4.340 0.000 0.000 0.232 401 R C 2.502 178.804 176.300 0.003 0.000 1.117 401 R CA 1.185 57.281 56.100 -0.008 0.000 0.981 401 R CB -0.351 29.945 30.300 -0.007 0.000 0.870 401 R HN 0.758 nan 8.270 nan 0.000 0.451 402 R N 0.264 120.781 120.500 0.029 0.000 2.075 402 R HA -0.223 4.118 4.340 0.000 0.000 0.230 402 R C 2.195 178.519 176.300 0.040 0.000 1.140 402 R CA 2.116 58.247 56.100 0.052 0.000 0.928 402 R CB -0.402 29.964 30.300 0.110 0.000 0.834 402 R HN 0.282 nan 8.270 nan 0.000 0.429 403 H N 0.373 119.396 119.070 -0.079 0.000 2.319 403 H HA -0.089 4.468 4.556 0.001 0.000 0.299 403 H C 1.974 177.223 175.328 -0.133 0.000 1.092 403 H CA 2.437 58.381 56.048 -0.173 0.000 1.302 403 H CB 0.107 29.550 29.762 -0.531 0.000 1.373 403 H HN 0.167 nan 8.280 nan 0.000 0.497 404 K N -0.355 120.035 120.400 -0.017 0.000 1.987 404 K HA -0.208 4.112 4.320 0.000 0.000 0.216 404 K C 2.600 179.145 176.600 -0.090 0.000 1.051 404 K CA 1.674 57.932 56.287 -0.048 0.000 0.942 404 K CB -0.465 32.021 32.500 -0.023 0.000 0.722 404 K HN 0.201 nan 8.250 nan 0.000 0.444 405 S N 0.706 116.368 115.700 -0.063 0.000 2.374 405 S HA -0.225 4.245 4.470 0.000 0.000 0.227 405 S C 1.727 176.276 174.600 -0.085 0.000 1.037 405 S CA 2.011 60.175 58.200 -0.060 0.000 1.024 405 S CB -0.360 62.818 63.200 -0.037 0.000 0.861 405 S HN 0.288 nan 8.310 nan 0.000 0.456 406 N N 0.255 118.889 118.700 -0.111 0.000 2.244 406 N HA 0.019 4.759 4.740 0.000 0.000 0.183 406 N C 1.399 176.807 175.510 -0.171 0.000 1.016 406 N CA 0.902 53.874 53.050 -0.128 0.000 0.866 406 N CB -0.227 38.181 38.487 -0.132 0.000 0.980 406 N HN 0.278 nan 8.380 nan 0.000 0.430 407 L N 0.715 121.795 121.223 -0.238 0.000 2.478 407 L HA 0.077 4.417 4.340 0.000 0.000 0.223 407 L C 1.810 178.607 176.870 -0.122 0.000 1.140 407 L CA 1.286 55.999 54.840 -0.211 0.000 0.842 407 L CB -0.230 41.674 42.059 -0.260 0.000 0.953 407 L HN 0.043 nan 8.230 nan 0.000 0.452 408 K N -0.164 120.174 120.400 -0.103 0.000 2.067 408 K HA -0.134 4.187 4.320 0.000 0.000 0.203 408 K C 2.275 178.824 176.600 -0.084 0.000 1.048 408 K CA 0.948 57.189 56.287 -0.076 0.000 0.954 408 K CB 0.020 32.483 32.500 -0.061 0.000 0.737 408 K HN 0.364 nan 8.250 nan 0.000 0.444 409 R N 0.295 120.740 120.500 -0.090 0.000 2.096 409 R HA -0.099 4.242 4.340 0.000 0.000 0.235 409 R C 1.705 177.941 176.300 -0.106 0.000 1.127 409 R CA 1.879 57.919 56.100 -0.101 0.000 0.968 409 R CB -0.540 29.708 30.300 -0.087 0.000 0.861 409 R HN 0.085 nan 8.270 nan 0.000 0.440 410 N N 0.208 118.851 118.700 -0.094 0.000 2.039 410 N HA -0.097 4.643 4.740 0.000 0.000 0.193 410 N C 1.527 176.986 175.510 -0.084 0.000 1.044 410 N CA 2.436 55.436 53.050 -0.083 0.000 0.847 410 N CB -0.459 37.981 38.487 -0.079 0.000 1.030 410 N HN 0.250 nan 8.380 nan 0.000 0.422 411 T N 0.364 114.870 114.554 -0.080 0.000 2.652 411 T HA -0.198 4.152 4.350 0.000 0.000 0.267 411 T C 1.861 176.510 174.700 -0.084 0.000 1.039 411 T CA 1.395 63.451 62.100 -0.073 0.000 1.153 411 T CB -0.311 68.523 68.868 -0.056 0.000 0.863 411 T HN 0.287 nan 8.240 nan 0.000 0.428 412 R N 0.840 121.286 120.500 -0.089 0.000 2.117 412 R HA -0.166 4.174 4.340 0.000 0.000 0.243 412 R C 2.538 178.725 176.300 -0.188 0.000 1.143 412 R CA 1.653 57.687 56.100 -0.109 0.000 0.968 412 R CB -0.243 29.973 30.300 -0.139 0.000 0.863 412 R HN 0.474 nan 8.270 nan 0.000 0.444 413 Q N -0.269 119.419 119.800 -0.188 0.000 2.083 413 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 413 Q C 1.915 177.873 176.000 -0.070 0.000 0.969 413 Q CA 1.466 57.161 55.803 -0.179 0.000 0.838 413 Q CB -0.080 28.580 28.738 -0.130 0.000 0.900 413 Q HN 0.491 nan 8.270 nan 0.000 0.436 414 A N 1.044 123.812 122.820 -0.086 0.000 1.972 414 A HA -0.186 4.134 4.320 0.000 0.000 0.219 414 A C 1.576 179.053 177.584 -0.178 0.000 1.169 414 A CA 1.720 53.698 52.037 -0.099 0.000 0.635 414 A CB -0.448 18.492 19.000 -0.100 0.000 0.810 414 A HN 0.397 nan 8.150 nan 0.000 0.446 415 D N -1.206 119.066 120.400 -0.212 0.000 2.264 415 D HA -0.050 4.590 4.640 0.000 0.000 0.208 415 D C 0.609 176.567 176.300 -0.569 0.000 0.966 415 D CA 0.703 54.387 54.000 -0.526 0.000 0.864 415 D CB -0.246 40.377 40.800 -0.294 0.000 0.933 415 D HN 0.414 nan 8.370 nan 0.000 0.499 416 F N 0.843 120.601 119.950 -0.320 0.000 2.693 416 F HA 0.105 4.633 4.527 0.000 0.000 0.303 416 F C 1.833 177.579 175.800 -0.091 0.000 1.143 416 F CA 0.184 58.124 58.000 -0.099 0.000 1.389 416 F CB 0.361 39.362 39.000 0.002 0.000 1.060 416 F HN -0.144 nan 8.300 nan 0.000 0.535 417 E N -0.865 119.302 120.200 -0.056 0.000 2.354 417 E HA 0.005 4.355 4.350 0.000 0.000 0.203 417 E C 2.000 178.549 176.600 -0.085 0.000 0.841 417 E CA 0.079 56.454 56.400 -0.041 0.000 1.046 417 E CB 0.012 29.683 29.700 -0.048 0.000 1.040 417 E HN 0.248 nan 8.360 nan 0.000 0.504 418 K N 0.615 120.860 120.400 -0.257 0.000 2.097 418 K HA -0.111 4.209 4.320 0.000 0.000 0.206 418 K C 1.792 178.437 176.600 0.075 0.000 1.049 418 K CA 1.217 57.373 56.287 -0.218 0.000 0.933 418 K CB -0.068 32.107 32.500 -0.541 0.000 0.717 418 K HN 0.132 nan 8.250 nan 0.000 0.442 419 W N 1.010 122.303 121.300 -0.011 0.000 2.436 419 W HA -0.058 4.602 4.660 0.000 0.000 0.284 419 W C 2.128 178.610 176.519 -0.060 0.000 1.225 419 W CA -0.104 57.207 57.345 -0.057 0.000 1.271 419 W CB 0.075 29.456 29.460 -0.131 0.000 1.114 419 W HN 0.060 nan 8.180 nan 0.000 0.559 420 K N 0.276 120.771 120.400 0.158 0.000 2.280 420 K HA -0.141 4.179 4.320 0.000 0.000 0.202 420 K C 0.661 177.302 176.600 0.068 0.000 1.047 420 K CA 0.872 57.208 56.287 0.081 0.000 0.942 420 K CB -0.033 32.499 32.500 0.053 0.000 0.739 420 K HN 0.008 nan 8.250 nan 0.000 0.457 421 I N 0.000 120.618 120.570 0.079 0.000 2.984 421 I HA 0.000 4.170 4.170 0.000 0.000 0.288 421 I CA 0.000 61.337 61.300 0.061 0.000 1.566 421 I CB 0.000 38.024 38.000 0.040 0.000 1.214 421 I HN 0.000 nan 8.210 nan 0.000 0.494