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 3m0v_1_C DATA FIRST_RESID 3 DATA SEQUENCE EFRIAQDVVA RENDRRASAL KEDYEALGAN LARRGVDIEA VTAKVEKFFV DATA SEQUENCE AVPSWGVGTG GTRFARFPGT GEPRGIFDKL DDCAVIQQLT RATPNVSLHI DATA SEQUENCE PWDKADPKEL KARGDALGLG FDAMNSNTFS DAPGQAHSYK YGSLSHTNAA DATA SEQUENCE TRAQAVEHNL ECIEIGKAIG SKALTVWIGD GSNFPGQSNF TRAFERYLSA DATA SEQUENCE MAEIYKGLPD DWKLFSEHKM YEPAFYSTVV QDWGTNYLIA QTLGPKAQCL DATA SEQUENCE VDLGHHAPNT NIEMIVARLI QFGKLGGFHF NDSKYGDDDL DAGAIEPYRL DATA SEQUENCE FLVFNELVDA EARGVKGFHP AHMIDQLHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPAS VAGGGGIIGS HHH 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.486 176.600 -0.190 0.000 1.382 3 E CA 0.000 56.407 56.400 0.011 0.000 0.976 3 E CB 0.000 29.695 29.700 -0.007 0.000 0.812 4 F N 3.817 123.774 119.950 0.013 0.000 2.500 4 F HA 0.438 4.966 4.527 0.002 0.000 0.349 4 F C 1.380 177.193 175.800 0.021 0.000 1.127 4 F CA -0.858 57.146 58.000 0.007 0.000 0.998 4 F CB 1.299 40.301 39.000 0.003 0.000 1.237 4 F HN 0.412 nan 8.300 nan 0.000 0.439 5 R N 1.518 122.089 120.500 0.117 0.000 2.105 5 R HA -0.030 4.311 4.340 0.002 0.000 0.239 5 R C 0.359 176.735 176.300 0.126 0.000 1.135 5 R CA 1.124 57.290 56.100 0.110 0.000 0.967 5 R CB 0.058 30.338 30.300 -0.033 0.000 0.861 5 R HN 0.326 nan 8.270 nan 0.000 0.442 6 I N 0.991 121.623 120.570 0.105 0.000 2.354 6 I HA 0.215 4.386 4.170 0.002 0.000 0.292 6 I C 0.262 176.448 176.117 0.116 0.000 0.989 6 I CA -1.483 59.874 61.300 0.095 0.000 1.188 6 I CB 1.098 39.130 38.000 0.054 0.000 1.342 6 I HN -0.070 nan 8.210 nan 0.000 0.457 7 A N 6.037 128.901 122.820 0.074 0.000 2.566 7 A HA 0.013 4.334 4.320 0.002 0.000 0.245 7 A C 1.289 178.863 177.584 -0.018 0.000 1.056 7 A CA 0.159 52.210 52.037 0.023 0.000 0.757 7 A CB 0.023 19.030 19.000 0.012 0.000 0.979 7 A HN 0.832 nan 8.150 nan 0.000 0.508 8 Q N 1.439 121.175 119.800 -0.106 0.000 2.135 8 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 8 Q C 1.371 177.320 176.000 -0.085 0.000 0.981 8 Q CA 2.018 57.733 55.803 -0.148 0.000 0.856 8 Q CB -0.223 28.320 28.738 -0.324 0.000 0.902 8 Q HN 1.056 nan 8.270 nan 0.000 0.425 9 D N -0.327 120.030 120.400 -0.073 0.000 2.178 9 D HA -0.147 4.494 4.640 0.002 0.000 0.201 9 D C 1.654 177.937 176.300 -0.028 0.000 0.980 9 D CA 1.013 54.984 54.000 -0.048 0.000 0.842 9 D CB -0.258 40.517 40.800 -0.041 0.000 0.948 9 D HN 0.038 nan 8.370 nan 0.000 0.472 10 V N 0.415 120.318 119.914 -0.018 0.000 2.379 10 V HA -0.183 3.938 4.120 0.002 0.000 0.245 10 V C 2.654 178.747 176.094 -0.001 0.000 1.044 10 V CA 1.142 63.438 62.300 -0.005 0.000 1.036 10 V CB -0.273 31.553 31.823 0.005 0.000 0.664 10 V HN 0.212 nan 8.190 nan 0.000 0.453 11 V N 0.571 120.486 119.914 0.001 0.000 2.295 11 V HA -0.258 3.863 4.120 0.002 0.000 0.246 11 V C 2.742 178.835 176.094 -0.003 0.000 1.049 11 V CA 2.096 64.401 62.300 0.009 0.000 1.024 11 V CB -1.213 30.622 31.823 0.021 0.000 0.648 11 V HN 0.546 nan 8.190 nan 0.000 0.447 12 A N -0.106 122.704 122.820 -0.016 0.000 1.902 12 A HA -0.252 4.069 4.320 0.002 0.000 0.217 12 A C 2.435 180.010 177.584 -0.015 0.000 1.181 12 A CA 2.049 54.074 52.037 -0.019 0.000 0.623 12 A CB -0.588 18.394 19.000 -0.031 0.000 0.818 12 A HN 0.464 nan 8.150 nan 0.000 0.443 13 R N -0.471 120.021 120.500 -0.014 0.000 2.080 13 R HA -0.152 4.189 4.340 0.002 0.000 0.236 13 R C 1.691 177.987 176.300 -0.007 0.000 1.137 13 R CA 1.693 57.787 56.100 -0.011 0.000 0.943 13 R CB -0.229 30.065 30.300 -0.011 0.000 0.846 13 R HN 0.417 nan 8.270 nan 0.000 0.431 14 E N 0.195 120.393 120.200 -0.003 0.000 2.338 14 E HA -0.110 4.241 4.350 0.002 0.000 0.197 14 E C 1.352 177.952 176.600 -0.000 0.000 1.007 14 E CA 0.811 57.212 56.400 0.001 0.000 0.849 14 E CB -0.238 29.468 29.700 0.009 0.000 0.774 14 E HN 0.522 nan 8.360 nan 0.000 0.506 15 N N 0.473 119.171 118.700 -0.004 0.000 2.251 15 N HA -0.087 4.654 4.740 0.002 0.000 0.181 15 N C 1.178 176.681 175.510 -0.011 0.000 1.019 15 N CA 0.575 53.620 53.050 -0.008 0.000 0.862 15 N CB 0.209 38.690 38.487 -0.010 0.000 0.992 15 N HN 0.037 nan 8.380 nan 0.000 0.429 16 D N 0.929 121.322 120.400 -0.012 0.000 2.178 16 D HA -0.148 4.493 4.640 0.002 0.000 0.201 16 D C 1.769 178.063 176.300 -0.010 0.000 0.980 16 D CA 0.734 54.726 54.000 -0.012 0.000 0.842 16 D CB -0.129 40.663 40.800 -0.013 0.000 0.948 16 D HN 0.219 nan 8.370 nan 0.000 0.472 17 R N 0.767 121.263 120.500 -0.007 0.000 2.152 17 R HA -0.042 4.299 4.340 0.002 0.000 0.232 17 R C 1.310 177.608 176.300 -0.005 0.000 1.117 17 R CA 0.990 57.087 56.100 -0.005 0.000 0.981 17 R CB 0.206 30.504 30.300 -0.004 0.000 0.870 17 R HN 0.075 nan 8.270 nan 0.000 0.451 18 R N -1.379 119.118 120.500 -0.006 0.000 2.508 18 R HA 0.255 4.596 4.340 0.002 0.000 0.300 18 R C 1.509 177.804 176.300 -0.008 0.000 0.970 18 R CA 0.336 56.433 56.100 -0.005 0.000 1.102 18 R CB 0.834 31.132 30.300 -0.003 0.000 1.246 18 R HN 0.091 nan 8.270 nan 0.000 0.539 19 A N 0.887 123.700 122.820 -0.011 0.000 1.902 19 A HA -0.192 4.129 4.320 0.002 0.000 0.217 19 A C 2.132 179.710 177.584 -0.011 0.000 1.181 19 A CA 2.000 54.027 52.037 -0.016 0.000 0.623 19 A CB -0.469 18.519 19.000 -0.019 0.000 0.818 19 A HN 0.259 nan 8.150 nan 0.000 0.443 20 S N -0.446 115.250 115.700 -0.006 0.000 2.356 20 S HA -0.063 4.408 4.470 0.002 0.000 0.223 20 S C 2.205 176.807 174.600 0.003 0.000 1.032 20 S CA 1.669 59.868 58.200 -0.002 0.000 1.005 20 S CB -0.507 62.692 63.200 -0.002 0.000 0.867 20 S HN 0.834 nan 8.310 nan 0.000 0.449 21 A N 1.356 124.177 122.820 0.002 0.000 1.902 21 A HA -0.010 4.311 4.320 0.002 0.000 0.217 21 A C 2.159 179.752 177.584 0.015 0.000 1.181 21 A CA 1.691 53.731 52.037 0.006 0.000 0.623 21 A CB -0.911 18.090 19.000 0.002 0.000 0.818 21 A HN 0.580 nan 8.150 nan 0.000 0.443 22 L N 0.096 121.327 121.223 0.013 0.000 2.046 22 L HA -0.132 4.209 4.340 0.002 0.000 0.208 22 L C 2.249 179.151 176.870 0.054 0.000 1.077 22 L CA 2.694 57.550 54.840 0.026 0.000 0.747 22 L CB -0.676 41.382 42.059 -0.002 0.000 0.896 22 L HN 0.467 nan 8.230 nan 0.000 0.432 23 K N -0.802 119.616 120.400 0.030 0.000 2.032 23 K HA -0.210 4.111 4.320 0.002 0.000 0.209 23 K C 1.955 178.602 176.600 0.078 0.000 1.048 23 K CA 1.685 58.002 56.287 0.049 0.000 0.927 23 K CB -0.071 32.441 32.500 0.020 0.000 0.712 23 K HN 0.365 nan 8.250 nan 0.000 0.441 24 E N 1.144 121.372 120.200 0.046 0.000 2.051 24 E HA -0.186 4.165 4.350 0.002 0.000 0.192 24 E C 1.843 178.466 176.600 0.038 0.000 0.991 24 E CA 1.241 57.662 56.400 0.034 0.000 0.799 24 E CB -0.326 29.384 29.700 0.016 0.000 0.748 24 E HN 0.429 nan 8.360 nan 0.000 0.449 25 D N -0.123 120.303 120.400 0.044 0.000 2.117 25 D HA -0.154 4.487 4.640 0.002 0.000 0.198 25 D C 1.948 178.278 176.300 0.051 0.000 0.982 25 D CA 0.783 54.803 54.000 0.033 0.000 0.828 25 D CB -0.421 40.397 40.800 0.030 0.000 0.967 25 D HN 0.199 nan 8.370 nan 0.000 0.464 26 Y N 1.998 122.282 120.300 -0.026 0.000 2.181 26 Y HA -0.161 4.390 4.550 0.002 0.000 0.288 26 Y C 2.147 178.033 175.900 -0.024 0.000 1.146 26 Y CA 1.595 59.679 58.100 -0.026 0.000 1.164 26 Y CB 0.060 38.508 38.460 -0.021 0.000 0.982 26 Y HN -0.026 nan 8.280 nan 0.000 0.515 27 E N -0.341 119.915 120.200 0.095 0.000 2.106 27 E HA -0.179 4.172 4.350 0.002 0.000 0.192 27 E C 2.344 178.912 176.600 -0.053 0.000 0.984 27 E CA 0.818 57.229 56.400 0.018 0.000 0.806 27 E CB -0.286 29.446 29.700 0.054 0.000 0.750 27 E HN 0.556 nan 8.360 nan 0.000 0.458 28 A N 1.528 124.323 122.820 -0.043 0.000 1.873 28 A HA -0.158 4.163 4.320 0.002 0.000 0.215 28 A C 2.190 179.718 177.584 -0.094 0.000 1.186 28 A CA 1.020 53.024 52.037 -0.055 0.000 0.616 28 A CB -0.520 18.457 19.000 -0.039 0.000 0.823 28 A HN 0.219 nan 8.150 nan 0.000 0.442 29 L N 0.225 121.369 121.223 -0.132 0.000 2.093 29 L HA 0.016 4.357 4.340 0.002 0.000 0.208 29 L C 2.336 179.078 176.870 -0.213 0.000 1.085 29 L CA 2.206 56.944 54.840 -0.170 0.000 0.755 29 L CB -1.086 40.854 42.059 -0.198 0.000 0.904 29 L HN 0.296 nan 8.230 nan 0.000 0.435 30 G N -1.001 107.628 108.800 -0.286 0.000 2.418 30 G HA2 -0.250 3.711 3.960 0.002 0.000 0.217 30 G HA3 -0.250 3.711 3.960 0.002 0.000 0.217 30 G C 1.584 176.398 174.900 -0.143 0.000 1.158 30 G CA 0.794 45.736 45.100 -0.264 0.000 0.771 30 G HN 0.623 nan 8.290 nan 0.000 0.545 31 A N 1.054 123.810 122.820 -0.107 0.000 1.898 31 A HA -0.087 4.234 4.320 0.002 0.000 0.216 31 A C 2.210 179.753 177.584 -0.068 0.000 1.181 31 A CA 1.816 53.810 52.037 -0.070 0.000 0.620 31 A CB -0.580 18.388 19.000 -0.053 0.000 0.819 31 A HN 0.448 nan 8.150 nan 0.000 0.442 32 N N 0.469 119.122 118.700 -0.079 0.000 2.084 32 N HA -0.132 4.609 4.740 0.002 0.000 0.190 32 N C 1.766 177.233 175.510 -0.071 0.000 1.030 32 N CA 1.690 54.698 53.050 -0.070 0.000 0.849 32 N CB -0.270 38.171 38.487 -0.077 0.000 1.012 32 N HN 0.498 nan 8.380 nan 0.000 0.423 33 L N 0.787 121.956 121.223 -0.089 0.000 2.083 33 L HA -0.090 4.251 4.340 0.002 0.000 0.209 33 L C 2.771 179.603 176.870 -0.063 0.000 1.083 33 L CA 1.128 55.919 54.840 -0.081 0.000 0.752 33 L CB -0.572 41.424 42.059 -0.105 0.000 0.899 33 L HN 0.188 nan 8.230 nan 0.000 0.433 34 A N 0.221 123.003 122.820 -0.064 0.000 1.908 34 A HA -0.218 4.103 4.320 0.002 0.000 0.218 34 A C 2.363 179.925 177.584 -0.037 0.000 1.181 34 A CA 1.493 53.502 52.037 -0.047 0.000 0.627 34 A CB -0.495 18.478 19.000 -0.045 0.000 0.818 34 A HN 0.329 nan 8.150 nan 0.000 0.445 35 R N -0.874 119.603 120.500 -0.038 0.000 2.193 35 R HA -0.037 4.304 4.340 0.002 0.000 0.229 35 R C 1.604 177.888 176.300 -0.026 0.000 1.110 35 R CA 1.220 57.303 56.100 -0.030 0.000 0.988 35 R CB -0.159 30.122 30.300 -0.031 0.000 0.871 35 R HN 0.456 nan 8.270 nan 0.000 0.458 36 R N -0.463 120.018 120.500 -0.031 0.000 2.334 36 R HA 0.109 4.450 4.340 0.002 0.000 0.220 36 R C 0.674 176.960 176.300 -0.022 0.000 0.917 36 R CA 0.447 56.532 56.100 -0.025 0.000 1.073 36 R CB 0.764 31.046 30.300 -0.030 0.000 1.056 36 R HN 0.284 nan 8.270 nan 0.000 0.506 37 G N 0.782 109.567 108.800 -0.024 0.000 2.176 37 G HA2 -0.241 3.720 3.960 0.002 0.000 0.252 37 G HA3 -0.241 3.720 3.960 0.002 0.000 0.252 37 G C -0.133 174.752 174.900 -0.024 0.000 1.024 37 G CA 0.123 45.210 45.100 -0.021 0.000 0.755 37 G HN 0.160 nan 8.290 nan 0.000 0.507 38 V N 0.130 120.025 119.914 -0.033 0.000 2.540 38 V HA 0.537 4.658 4.120 0.002 0.000 0.302 38 V C -0.322 175.745 176.094 -0.044 0.000 1.035 38 V CA -0.733 61.544 62.300 -0.038 0.000 0.873 38 V CB 2.047 33.842 31.823 -0.046 0.000 0.992 38 V HN 0.335 nan 8.190 nan 0.000 0.428 39 D N 3.410 123.789 120.400 -0.036 0.000 2.365 39 D HA 0.195 4.836 4.640 0.002 0.000 0.237 39 D C 1.027 177.303 176.300 -0.041 0.000 1.190 39 D CA -0.130 53.851 54.000 -0.032 0.000 0.867 39 D CB 1.000 41.792 40.800 -0.013 0.000 1.050 39 D HN 0.538 nan 8.370 nan 0.000 0.491 40 I N 2.984 123.510 120.570 -0.073 0.000 2.248 40 I HA -0.289 3.882 4.170 0.002 0.000 0.248 40 I C 1.757 177.865 176.117 -0.014 0.000 1.107 40 I CA 1.402 62.639 61.300 -0.105 0.000 1.373 40 I CB 0.244 38.084 38.000 -0.267 0.000 1.055 40 I HN 0.432 nan 8.210 nan 0.000 0.418 41 E N 1.352 121.570 120.200 0.032 0.000 2.110 41 E HA -0.210 4.141 4.350 0.002 0.000 0.193 41 E C 1.965 178.598 176.600 0.054 0.000 0.988 41 E CA 1.709 58.159 56.400 0.084 0.000 0.804 41 E CB -0.292 29.452 29.700 0.075 0.000 0.745 41 E HN 0.563 nan 8.360 nan 0.000 0.458 42 A N -0.012 122.823 122.820 0.025 0.000 1.930 42 A HA -0.100 4.221 4.320 0.002 0.000 0.217 42 A C 2.451 180.043 177.584 0.013 0.000 1.175 42 A CA 1.551 53.599 52.037 0.019 0.000 0.627 42 A CB -0.591 18.412 19.000 0.006 0.000 0.815 42 A HN 0.198 nan 8.150 nan 0.000 0.443 43 V N -0.461 119.449 119.914 -0.006 0.000 2.307 43 V HA -0.197 3.924 4.120 0.002 0.000 0.245 43 V C 2.700 178.798 176.094 0.008 0.000 1.045 43 V CA 2.392 64.673 62.300 -0.030 0.000 1.024 43 V CB -1.386 30.399 31.823 -0.064 0.000 0.651 43 V HN 0.568 nan 8.190 nan 0.000 0.449 44 T N 0.686 115.270 114.554 0.050 0.000 2.759 44 T HA -0.192 4.159 4.350 0.002 0.000 0.269 44 T C 2.065 176.805 174.700 0.068 0.000 1.042 44 T CA 1.664 63.815 62.100 0.085 0.000 1.140 44 T CB -0.458 68.507 68.868 0.161 0.000 0.864 44 T HN 0.568 nan 8.240 nan 0.000 0.455 45 A N 1.672 124.529 122.820 0.063 0.000 1.902 45 A HA -0.130 4.191 4.320 0.002 0.000 0.217 45 A C 2.279 179.904 177.584 0.069 0.000 1.181 45 A CA 1.523 53.596 52.037 0.059 0.000 0.623 45 A CB -0.372 18.660 19.000 0.054 0.000 0.818 45 A HN 0.457 nan 8.150 nan 0.000 0.443 46 K N -0.573 119.879 120.400 0.086 0.000 2.116 46 K HA 0.017 4.338 4.320 0.002 0.000 0.203 46 K C 1.841 178.577 176.600 0.226 0.000 1.052 46 K CA 1.100 57.481 56.287 0.155 0.000 0.952 46 K CB -0.235 32.366 32.500 0.167 0.000 0.729 46 K HN 0.300 nan 8.250 nan 0.000 0.446 47 V N 2.169 122.186 119.914 0.171 0.000 2.343 47 V HA -0.233 3.888 4.120 0.002 0.000 0.247 47 V C 1.857 177.990 176.094 0.065 0.000 1.051 47 V CA 1.774 64.174 62.300 0.168 0.000 1.036 47 V CB -0.451 31.414 31.823 0.070 0.000 0.654 47 V HN 0.337 nan 8.190 nan 0.000 0.451 48 E N 0.023 120.245 120.200 0.036 0.000 2.209 48 E HA -0.222 4.129 4.350 0.002 0.000 0.196 48 E C 1.899 178.428 176.600 -0.118 0.000 0.993 48 E CA 0.980 57.384 56.400 0.007 0.000 0.819 48 E CB -0.130 29.594 29.700 0.040 0.000 0.745 48 E HN 0.587 nan 8.360 nan 0.000 0.477 49 K N 0.042 120.333 120.400 -0.182 0.000 2.404 49 K HA 0.064 4.385 4.320 0.002 0.000 0.194 49 K C -0.011 176.024 176.600 -0.942 0.000 1.023 49 K CA -0.243 55.772 56.287 -0.454 0.000 1.094 49 K CB 0.228 32.647 32.500 -0.134 0.000 0.841 49 K HN -0.015 nan 8.250 nan 0.000 0.523 50 F N 1.489 120.956 119.950 -0.804 0.000 2.424 50 F HA 0.283 4.811 4.527 0.002 0.000 0.356 50 F C -0.644 174.710 175.800 -0.743 0.000 1.110 50 F CA -0.902 56.650 58.000 -0.747 0.000 1.161 50 F CB 0.341 38.942 39.000 -0.665 0.000 1.115 50 F HN -0.230 nan 8.300 nan 0.000 0.507 51 F N 5.263 124.852 119.950 -0.601 0.000 2.546 51 F HA 0.670 5.198 4.527 0.002 0.000 0.320 51 F C -0.570 175.008 175.800 -0.370 0.000 1.076 51 F CA -1.394 56.413 58.000 -0.321 0.000 0.928 51 F CB 1.605 40.490 39.000 -0.192 0.000 1.189 51 F HN 0.236 nan 8.300 nan 0.000 0.465 52 V N 1.984 121.968 119.914 0.117 0.000 2.709 52 V HA 0.869 4.990 4.120 0.002 0.000 0.308 52 V C -0.756 175.418 176.094 0.134 0.000 1.062 52 V CA -0.758 61.645 62.300 0.172 0.000 0.901 52 V CB 1.563 33.544 31.823 0.264 0.000 1.003 52 V HN 1.038 nan 8.190 nan 0.000 0.425 53 A N 5.704 128.601 122.820 0.129 0.000 2.388 53 A HA 0.683 5.004 4.320 0.002 0.000 0.257 53 A C -0.072 177.525 177.584 0.022 0.000 1.095 53 A CA 0.095 52.166 52.037 0.057 0.000 0.791 53 A CB 0.821 19.860 19.000 0.064 0.000 1.029 53 A HN 1.810 nan 8.150 nan 0.000 0.489 54 V N 0.513 120.404 119.914 -0.039 0.000 2.539 54 V HA 0.677 4.798 4.120 0.002 0.000 0.292 54 V C -2.516 173.448 176.094 -0.217 0.000 1.045 54 V CA -2.345 59.894 62.300 -0.102 0.000 0.945 54 V CB 1.349 33.118 31.823 -0.089 0.000 0.993 54 V HN 0.777 nan 8.190 nan 0.000 0.464 55 P HA 0.223 nan 4.420 nan 0.000 0.286 55 P C 0.776 177.707 177.300 -0.615 0.000 1.269 55 P CA -0.105 62.409 63.100 -0.977 0.000 0.787 55 P CB 1.811 32.480 31.700 -1.718 0.000 0.920 56 S N 2.919 118.450 115.700 -0.281 0.000 2.382 56 S HA -0.172 4.299 4.470 0.002 0.000 0.228 56 S C 1.516 176.190 174.600 0.124 0.000 1.027 56 S CA 0.648 58.877 58.200 0.048 0.000 0.991 56 S CB -1.424 61.933 63.200 0.263 0.000 0.823 56 S HN 0.690 nan 8.310 nan 0.000 0.469 57 W N 1.766 123.199 121.300 0.222 0.000 2.961 57 W HA 0.530 5.191 4.660 0.002 0.000 0.240 57 W C 1.561 178.135 176.519 0.093 0.000 1.305 57 W CA -0.146 57.294 57.345 0.160 0.000 1.465 57 W CB -0.632 29.011 29.460 0.305 0.000 1.135 57 W HN 0.238 nan 8.180 nan 0.000 0.688 58 G N 0.412 109.098 108.800 -0.189 0.000 3.126 58 G HA2 0.043 4.005 3.960 0.002 0.000 0.224 58 G HA3 0.043 4.005 3.960 0.002 0.000 0.224 58 G C 1.040 176.010 174.900 0.116 0.000 1.142 58 G CA 0.438 45.518 45.100 -0.033 0.000 0.759 58 G HN 0.216 nan 8.290 nan 0.000 0.550 59 V N 0.917 120.855 119.914 0.040 0.000 2.719 59 V HA 0.162 4.283 4.120 0.002 0.000 0.252 59 V C 1.873 178.013 176.094 0.077 0.000 1.065 59 V CA 1.197 63.523 62.300 0.044 0.000 1.086 59 V CB -0.446 31.401 31.823 0.041 0.000 0.700 59 V HN 0.314 nan 8.190 nan 0.000 0.467 60 G N -0.539 108.315 108.800 0.091 0.000 2.488 60 G HA2 0.435 4.396 3.960 0.002 0.000 0.318 60 G HA3 0.435 4.396 3.960 0.002 0.000 0.318 60 G C -0.324 174.640 174.900 0.107 0.000 1.188 60 G CA -0.248 44.902 45.100 0.084 0.000 0.944 60 G HN 0.146 nan 8.290 nan 0.000 0.495 61 T N 0.182 114.793 114.554 0.096 0.000 2.930 61 T HA 0.458 4.809 4.350 0.002 0.000 0.306 61 T C 0.977 175.730 174.700 0.089 0.000 1.045 61 T CA 0.534 62.704 62.100 0.116 0.000 1.134 61 T CB 1.135 70.072 68.868 0.114 0.000 0.961 61 T HN 0.715 nan 8.240 nan 0.000 0.545 62 G N 0.638 109.498 108.800 0.101 0.000 2.532 62 G HA2 0.743 4.704 3.960 0.002 0.000 0.291 62 G HA3 0.743 4.704 3.960 0.002 0.000 0.291 62 G C -0.098 174.841 174.900 0.065 0.000 1.349 62 G CA -0.345 44.792 45.100 0.062 0.000 1.038 62 G HN 0.998 nan 8.290 nan 0.000 0.518 63 G N -2.152 106.675 108.800 0.045 0.000 2.600 63 G HA2 0.685 4.646 3.960 0.002 0.000 0.293 63 G HA3 0.685 4.646 3.960 0.002 0.000 0.293 63 G C -0.493 174.439 174.900 0.053 0.000 1.408 63 G CA 0.425 45.552 45.100 0.046 0.000 0.782 63 G HN 1.166 nan 8.290 nan 0.000 0.482 64 T N -2.954 111.641 114.554 0.068 0.000 2.841 64 T HA 0.471 4.822 4.350 0.002 0.000 0.276 64 T C 1.475 176.180 174.700 0.008 0.000 1.003 64 T CA -0.055 62.093 62.100 0.081 0.000 0.995 64 T CB 1.652 70.635 68.868 0.191 0.000 1.260 64 T HN 0.827 nan 8.240 nan 0.000 0.581 65 R N -0.592 119.860 120.500 -0.080 0.000 2.237 65 R HA 0.103 4.444 4.340 0.002 0.000 0.219 65 R C 1.225 177.334 176.300 -0.318 0.000 1.080 65 R CA 1.151 57.114 56.100 -0.229 0.000 0.995 65 R CB -0.706 29.387 30.300 -0.346 0.000 0.875 65 R HN 0.501 nan 8.270 nan 0.000 0.462 66 F N 0.914 120.878 119.950 0.024 0.000 2.387 66 F HA 0.382 4.910 4.527 0.001 0.000 0.294 66 F C 1.098 176.879 175.800 -0.032 0.000 1.093 66 F CA 0.576 58.587 58.000 0.018 0.000 1.420 66 F CB 0.355 39.384 39.000 0.047 0.000 1.086 66 F HN 0.223 nan 8.300 nan 0.000 0.531 67 A N -0.438 122.420 122.820 0.064 0.000 2.549 67 A HA 0.644 4.965 4.320 0.002 0.000 0.291 67 A C -1.224 176.154 177.584 -0.343 0.000 1.034 67 A CA -0.856 51.053 52.037 -0.213 0.000 0.655 67 A CB 1.005 19.767 19.000 -0.395 0.000 1.299 67 A HN 0.045 nan 8.150 nan 0.000 0.427 68 R N 0.191 120.374 120.500 -0.529 0.000 2.575 68 R HA 0.706 5.047 4.340 0.002 0.000 0.293 68 R C -2.085 173.895 176.300 -0.533 0.000 0.983 68 R CA -0.489 55.397 56.100 -0.357 0.000 0.887 68 R CB 0.898 31.103 30.300 -0.158 0.000 1.184 68 R HN 0.580 nan 8.270 nan 0.000 0.445 69 F N 5.571 125.554 119.950 0.055 0.000 2.449 69 F HA 0.339 4.867 4.527 0.001 0.000 0.344 69 F C -1.749 174.080 175.800 0.048 0.000 1.180 69 F CA -2.073 55.957 58.000 0.051 0.000 1.209 69 F CB 1.100 40.132 39.000 0.053 0.000 1.440 69 F HN 0.284 nan 8.300 nan 0.000 0.526 70 P HA 0.181 nan 4.420 nan 0.000 0.269 70 P C 0.385 177.757 177.300 0.119 0.000 1.209 70 P CA 0.156 63.323 63.100 0.112 0.000 0.776 70 P CB 1.506 33.245 31.700 0.064 0.000 0.876 71 G N 1.460 110.321 108.800 0.102 0.000 2.543 71 G HA2 0.509 4.470 3.960 0.002 0.000 0.267 71 G HA3 0.509 4.470 3.960 0.002 0.000 0.267 71 G C -0.228 174.713 174.900 0.069 0.000 1.406 71 G CA -0.357 44.796 45.100 0.089 0.000 1.048 71 G HN 0.647 nan 8.290 nan 0.000 0.548 72 T N -3.510 111.079 114.554 0.058 0.000 2.899 72 T HA 0.453 4.804 4.350 0.002 0.000 0.284 72 T C 1.183 175.905 174.700 0.036 0.000 1.004 72 T CA 0.684 62.807 62.100 0.040 0.000 1.043 72 T CB 1.046 69.930 68.868 0.026 0.000 1.013 72 T HN 2.141 nan 8.240 nan 0.000 0.518 73 G N 1.293 110.104 108.800 0.018 0.000 2.323 73 G HA2 -0.191 3.770 3.960 0.002 0.000 0.292 73 G HA3 -0.191 3.770 3.960 0.002 0.000 0.292 73 G C -0.075 174.845 174.900 0.034 0.000 1.040 73 G CA -0.165 44.940 45.100 0.008 0.000 0.942 73 G HN 0.869 nan 8.290 nan 0.000 0.506 74 E N 0.872 121.097 120.200 0.042 0.000 2.384 74 E HA 0.194 4.545 4.350 0.002 0.000 0.266 74 E C -1.625 175.007 176.600 0.053 0.000 1.012 74 E CA -1.465 54.966 56.400 0.052 0.000 0.901 74 E CB 0.861 30.588 29.700 0.045 0.000 0.967 74 E HN 0.357 nan 8.360 nan 0.000 0.435 75 P HA 0.095 nan 4.420 nan 0.000 0.268 75 P C 0.178 177.519 177.300 0.067 0.000 1.204 75 P CA 0.046 63.193 63.100 0.077 0.000 0.768 75 P CB 0.942 32.697 31.700 0.092 0.000 0.842 76 R N 1.676 122.222 120.500 0.077 0.000 2.075 76 R HA 0.192 4.533 4.340 0.002 0.000 0.226 76 R C 1.408 177.756 176.300 0.080 0.000 1.114 76 R CA 1.377 57.521 56.100 0.072 0.000 0.972 76 R CB -0.130 30.219 30.300 0.081 0.000 0.869 76 R HN 0.659 nan 8.270 nan 0.000 0.437 77 G N -0.940 107.923 108.800 0.104 0.000 2.782 77 G HA2 0.206 4.167 3.960 0.002 0.000 0.304 77 G HA3 0.206 4.167 3.960 0.002 0.000 0.304 77 G C -0.142 174.798 174.900 0.067 0.000 1.315 77 G CA -0.690 44.464 45.100 0.091 0.000 0.791 77 G HN 0.004 nan 8.290 nan 0.000 0.519 78 I N -0.455 120.099 120.570 -0.027 0.000 2.315 78 I HA -0.056 4.115 4.170 0.002 0.000 0.251 78 I C 2.214 178.265 176.117 -0.110 0.000 1.125 78 I CA 1.533 62.774 61.300 -0.100 0.000 1.392 78 I CB -0.395 37.459 38.000 -0.243 0.000 1.065 78 I HN 0.384 nan 8.210 nan 0.000 0.424 79 F N 0.672 120.691 119.950 0.115 0.000 2.146 79 F HA -0.167 4.361 4.527 0.002 0.000 0.298 79 F C 2.405 178.265 175.800 0.100 0.000 1.096 79 F CA 1.543 59.606 58.000 0.105 0.000 1.275 79 F CB -1.071 37.980 39.000 0.085 0.000 1.008 79 F HN 0.109 nan 8.300 nan 0.000 0.480 80 D N 0.339 120.893 120.400 0.256 0.000 2.117 80 D HA -0.132 4.509 4.640 0.002 0.000 0.197 80 D C 2.140 178.536 176.300 0.161 0.000 0.987 80 D CA 1.150 55.261 54.000 0.185 0.000 0.829 80 D CB -0.300 40.586 40.800 0.143 0.000 0.961 80 D HN 0.245 nan 8.370 nan 0.000 0.460 81 K N 0.293 120.773 120.400 0.134 0.000 2.103 81 K HA -0.076 4.245 4.320 0.002 0.000 0.207 81 K C 2.317 178.982 176.600 0.107 0.000 1.048 81 K CA 0.580 56.934 56.287 0.113 0.000 0.930 81 K CB -0.117 32.445 32.500 0.104 0.000 0.716 81 K HN 0.160 nan 8.250 nan 0.000 0.444 82 L N 1.057 122.355 121.223 0.125 0.000 2.046 82 L HA -0.216 4.125 4.340 0.002 0.000 0.208 82 L C 1.861 178.790 176.870 0.099 0.000 1.077 82 L CA 1.083 55.992 54.840 0.115 0.000 0.747 82 L CB -0.470 41.690 42.059 0.169 0.000 0.896 82 L HN 0.187 nan 8.230 nan 0.000 0.432 83 D N 0.091 120.576 120.400 0.142 0.000 2.117 83 D HA -0.183 4.458 4.640 0.002 0.000 0.197 83 D C 1.764 178.148 176.300 0.139 0.000 0.987 83 D CA 1.255 55.343 54.000 0.147 0.000 0.829 83 D CB -0.206 40.711 40.800 0.195 0.000 0.961 83 D HN 0.290 nan 8.370 nan 0.000 0.460 84 D N -0.327 120.171 120.400 0.162 0.000 2.144 84 D HA -0.076 4.565 4.640 0.002 0.000 0.200 84 D C 2.117 178.419 176.300 0.004 0.000 0.978 84 D CA 0.418 54.502 54.000 0.140 0.000 0.833 84 D CB -0.448 40.459 40.800 0.178 0.000 0.961 84 D HN 0.218 nan 8.370 nan 0.000 0.470 85 C N 0.971 120.271 119.300 0.001 0.000 2.435 85 C HA 0.043 4.504 4.460 0.002 0.000 0.279 85 C C 2.841 177.784 174.990 -0.078 0.000 1.321 85 C CA 0.479 59.468 59.018 -0.048 0.000 1.752 85 C CB -0.955 26.762 27.740 -0.039 0.000 1.959 85 C HN 0.348 nan 8.230 nan 0.000 0.500 86 A N 0.442 123.223 122.820 -0.066 0.000 1.978 86 A HA -0.115 4.206 4.320 0.002 0.000 0.220 86 A C 2.250 179.761 177.584 -0.121 0.000 1.170 86 A CA 2.142 54.122 52.037 -0.094 0.000 0.636 86 A CB -0.597 18.363 19.000 -0.067 0.000 0.810 86 A HN 0.390 nan 8.150 nan 0.000 0.448 87 V N 0.180 120.001 119.914 -0.155 0.000 2.307 87 V HA -0.252 3.869 4.120 0.002 0.000 0.245 87 V C 2.409 178.416 176.094 -0.146 0.000 1.045 87 V CA 1.942 64.120 62.300 -0.203 0.000 1.024 87 V CB -0.694 30.898 31.823 -0.384 0.000 0.651 87 V HN 0.587 nan 8.190 nan 0.000 0.449 88 I N 0.144 120.626 120.570 -0.147 0.000 2.163 88 I HA -0.316 3.855 4.170 0.002 0.000 0.243 88 I C 2.667 178.731 176.117 -0.088 0.000 1.085 88 I CA 1.992 63.215 61.300 -0.129 0.000 1.347 88 I CB -0.452 37.473 38.000 -0.125 0.000 1.044 88 I HN 0.363 nan 8.210 nan 0.000 0.408 89 Q N 1.158 120.903 119.800 -0.091 0.000 2.079 89 Q HA -0.259 4.082 4.340 0.002 0.000 0.200 89 Q C 2.139 178.100 176.000 -0.065 0.000 0.974 89 Q CA 1.777 57.532 55.803 -0.081 0.000 0.840 89 Q CB -0.395 28.272 28.738 -0.118 0.000 0.898 89 Q HN 0.481 nan 8.270 nan 0.000 0.430 90 Q N -0.594 119.161 119.800 -0.074 0.000 2.084 90 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 90 Q C 1.960 177.958 176.000 -0.003 0.000 0.978 90 Q CA 1.625 57.404 55.803 -0.041 0.000 0.844 90 Q CB -0.042 28.676 28.738 -0.034 0.000 0.898 90 Q HN 0.524 nan 8.270 nan 0.000 0.426 91 L N -0.408 120.806 121.223 -0.015 0.000 2.209 91 L HA -0.053 4.288 4.340 0.002 0.000 0.207 91 L C 2.527 179.397 176.870 0.001 0.000 1.094 91 L CA 1.481 56.321 54.840 0.001 0.000 0.790 91 L CB -0.338 41.719 42.059 -0.003 0.000 0.932 91 L HN 0.367 nan 8.230 nan 0.000 0.447 92 T N -4.964 109.585 114.554 -0.008 0.000 3.040 92 T HA 0.055 4.406 4.350 0.002 0.000 0.252 92 T C 1.129 175.854 174.700 0.042 0.000 1.064 92 T CA -0.351 61.754 62.100 0.008 0.000 1.110 92 T CB 0.209 69.076 68.868 -0.002 0.000 0.921 92 T HN 0.103 nan 8.240 nan 0.000 0.480 93 R N 0.458 120.983 120.500 0.041 0.000 3.758 93 R HA -0.156 4.185 4.340 0.002 0.000 0.299 93 R C 0.777 177.195 176.300 0.197 0.000 1.182 93 R CA 0.859 57.008 56.100 0.082 0.000 0.809 93 R CB -2.439 27.916 30.300 0.092 0.000 1.249 93 R HN 0.725 nan 8.270 nan 0.000 0.497 94 A N -0.544 122.378 122.820 0.170 0.000 2.508 94 A HA 0.174 4.495 4.320 0.002 0.000 0.250 94 A C 0.839 178.566 177.584 0.240 0.000 1.208 94 A CA 0.763 52.976 52.037 0.294 0.000 0.960 94 A CB 0.550 19.657 19.000 0.178 0.000 1.099 94 A HN 0.284 nan 8.150 nan 0.000 0.542 95 T N -2.409 112.189 114.554 0.074 0.000 3.630 95 T HA 0.336 4.687 4.350 0.002 0.000 0.238 95 T C -1.863 172.766 174.700 -0.119 0.000 1.195 95 T CA -0.950 61.146 62.100 -0.007 0.000 1.433 95 T CB 0.884 69.740 68.868 -0.019 0.000 0.940 95 T HN 0.093 nan 8.240 nan 0.000 0.641 96 P HA 0.020 nan 4.420 nan 0.000 0.226 96 P C -0.203 176.931 177.300 -0.277 0.000 1.153 96 P CA 0.478 63.386 63.100 -0.320 0.000 0.777 96 P CB 0.235 31.605 31.700 -0.550 0.000 0.794 97 N N -0.199 118.373 118.700 -0.213 0.000 2.361 97 N HA 0.325 5.066 4.740 0.002 0.000 0.302 97 N C -0.825 174.617 175.510 -0.113 0.000 1.074 97 N CA -0.587 52.353 53.050 -0.183 0.000 0.850 97 N CB 2.691 41.102 38.487 -0.127 0.000 1.228 97 N HN -0.237 nan 8.380 nan 0.000 0.491 98 V N 0.472 120.325 119.914 -0.102 0.000 2.555 98 V HA 0.352 4.473 4.120 0.002 0.000 0.302 98 V C 0.276 176.459 176.094 0.149 0.000 1.038 98 V CA -0.736 61.569 62.300 0.009 0.000 0.887 98 V CB 1.809 33.653 31.823 0.035 0.000 0.991 98 V HN 0.625 nan 8.190 nan 0.000 0.434 99 S N 4.792 120.561 115.700 0.116 0.000 2.438 99 S HA 0.664 5.135 4.470 0.002 0.000 0.293 99 S C -0.510 174.287 174.600 0.328 0.000 1.141 99 S CA -0.528 57.799 58.200 0.212 0.000 1.080 99 S CB 0.078 63.396 63.200 0.197 0.000 0.978 99 S HN 0.525 nan 8.310 nan 0.000 0.479 100 L N 4.574 125.991 121.223 0.324 0.000 2.379 100 L HA 0.522 4.863 4.340 0.002 0.000 0.269 100 L C 0.179 177.260 176.870 0.352 0.000 1.084 100 L CA -0.872 54.165 54.840 0.327 0.000 0.802 100 L CB 0.938 43.079 42.059 0.136 0.000 1.175 100 L HN 0.605 nan 8.230 nan 0.000 0.448 101 H N 3.084 122.345 119.070 0.318 0.000 2.609 101 H HA 0.469 5.026 4.556 0.002 0.000 0.344 101 H C -1.050 174.288 175.328 0.017 0.000 1.040 101 H CA -0.551 55.569 56.048 0.120 0.000 1.216 101 H CB 1.833 31.658 29.762 0.105 0.000 1.529 101 H HN 0.230 nan 8.280 nan 0.000 0.519 102 I N 6.673 127.279 120.570 0.060 0.000 2.460 102 I HA 0.200 4.371 4.170 0.002 0.000 0.298 102 I C -1.715 174.424 176.117 0.037 0.000 0.989 102 I CA -2.619 58.718 61.300 0.062 0.000 1.173 102 I CB 1.836 39.839 38.000 0.005 0.000 1.338 102 I HN 0.459 nan 8.210 nan 0.000 0.456 103 P HA -0.002 nan 4.420 nan 0.000 0.257 103 P C 1.002 178.420 177.300 0.196 0.000 1.281 103 P CA 0.301 63.457 63.100 0.092 0.000 0.826 103 P CB 0.207 31.960 31.700 0.088 0.000 1.237 104 W N 1.789 123.151 121.300 0.103 0.000 2.338 104 W HA -0.092 4.569 4.660 0.001 0.000 0.304 104 W C 0.948 177.514 176.519 0.079 0.000 1.212 104 W CA 1.066 58.461 57.345 0.084 0.000 1.264 104 W CB -1.567 27.950 29.460 0.095 0.000 1.142 104 W HN 0.118 nan 8.180 nan 0.000 0.512 105 D N -0.401 120.189 120.400 0.318 0.000 2.388 105 D HA 0.024 4.665 4.640 0.002 0.000 0.221 105 D C 0.342 176.666 176.300 0.041 0.000 1.133 105 D CA 0.044 54.136 54.000 0.152 0.000 0.831 105 D CB -0.181 40.718 40.800 0.166 0.000 0.962 105 D HN 0.063 nan 8.370 nan 0.000 0.502 106 K N 1.324 121.766 120.400 0.070 0.000 2.447 106 K HA 0.312 4.633 4.320 0.002 0.000 0.281 106 K C -0.461 176.144 176.600 0.009 0.000 1.031 106 K CA 0.085 56.390 56.287 0.030 0.000 1.019 106 K CB 0.378 32.911 32.500 0.055 0.000 0.918 106 K HN 0.070 nan 8.250 nan 0.000 0.476 107 A N 3.611 126.425 122.820 -0.010 0.000 2.544 107 A HA 0.166 4.487 4.320 0.002 0.000 0.291 107 A C -1.646 175.968 177.584 0.049 0.000 1.055 107 A CA -0.919 51.137 52.037 0.032 0.000 0.651 107 A CB 0.688 19.665 19.000 -0.040 0.000 1.296 107 A HN 0.807 nan 8.150 nan 0.000 0.431 108 D N 0.877 121.347 120.400 0.117 0.000 2.502 108 D HA 0.269 4.910 4.640 0.002 0.000 0.249 108 D C -1.484 174.862 176.300 0.076 0.000 1.188 108 D CA -0.494 53.561 54.000 0.092 0.000 0.890 108 D CB 0.838 41.705 40.800 0.113 0.000 1.140 108 D HN 0.120 nan 8.370 nan 0.000 0.505 109 P HA -0.185 nan 4.420 nan 0.000 0.216 109 P C 0.804 178.125 177.300 0.035 0.000 1.150 109 P CA 1.492 64.587 63.100 -0.008 0.000 0.843 109 P CB 0.170 31.858 31.700 -0.021 0.000 0.787 110 K N -0.227 120.206 120.400 0.055 0.000 2.097 110 K HA -0.151 4.170 4.320 0.002 0.000 0.206 110 K C 2.027 178.691 176.600 0.107 0.000 1.049 110 K CA 1.307 57.635 56.287 0.069 0.000 0.933 110 K CB -0.337 32.194 32.500 0.052 0.000 0.717 110 K HN 0.304 nan 8.250 nan 0.000 0.442 111 E N 0.921 121.207 120.200 0.144 0.000 2.072 111 E HA -0.117 4.234 4.350 0.002 0.000 0.190 111 E C 2.135 178.940 176.600 0.343 0.000 0.982 111 E CA 0.726 57.253 56.400 0.212 0.000 0.803 111 E CB -0.053 29.808 29.700 0.269 0.000 0.755 111 E HN 0.213 nan 8.360 nan 0.000 0.453 112 L N 0.928 122.325 121.223 0.289 0.000 1.994 112 L HA -0.200 4.141 4.340 0.002 0.000 0.208 112 L C 2.577 179.646 176.870 0.332 0.000 1.071 112 L CA 1.117 56.099 54.840 0.238 0.000 0.745 112 L CB -0.379 41.628 42.059 -0.087 0.000 0.892 112 L HN 0.021 nan 8.230 nan 0.000 0.431 113 K N 0.596 121.136 120.400 0.233 0.000 2.103 113 K HA -0.142 4.179 4.320 0.002 0.000 0.207 113 K C 1.969 178.708 176.600 0.232 0.000 1.048 113 K CA 1.605 58.077 56.287 0.308 0.000 0.930 113 K CB -0.361 32.246 32.500 0.177 0.000 0.716 113 K HN 0.259 nan 8.250 nan 0.000 0.444 114 A N 0.453 123.381 122.820 0.180 0.000 1.873 114 A HA -0.124 4.197 4.320 0.002 0.000 0.215 114 A C 2.203 179.866 177.584 0.132 0.000 1.186 114 A CA 1.785 53.898 52.037 0.126 0.000 0.616 114 A CB -0.569 18.489 19.000 0.097 0.000 0.823 114 A HN 0.295 nan 8.150 nan 0.000 0.442 115 R N 0.052 120.672 120.500 0.200 0.000 2.092 115 R HA -0.029 4.312 4.340 0.002 0.000 0.231 115 R C 2.150 178.534 176.300 0.140 0.000 1.119 115 R CA 1.781 57.997 56.100 0.194 0.000 0.970 115 R CB -1.338 29.168 30.300 0.342 0.000 0.864 115 R HN 0.406 nan 8.270 nan 0.000 0.440 116 G N 0.318 109.222 108.800 0.173 0.000 2.421 116 G HA2 -0.254 3.707 3.960 0.002 0.000 0.216 116 G HA3 -0.254 3.707 3.960 0.002 0.000 0.216 116 G C 0.994 175.856 174.900 -0.064 0.000 1.171 116 G CA 1.021 46.110 45.100 -0.018 0.000 0.775 116 G HN 0.341 nan 8.290 nan 0.000 0.543 117 D N 1.141 121.540 120.400 -0.002 0.000 2.123 117 D HA -0.069 4.572 4.640 0.002 0.000 0.196 117 D C 2.787 179.065 176.300 -0.037 0.000 0.992 117 D CA 1.272 55.256 54.000 -0.025 0.000 0.833 117 D CB -0.450 40.356 40.800 0.011 0.000 0.954 117 D HN 0.330 nan 8.370 nan 0.000 0.455 118 A N 0.445 123.258 122.820 -0.011 0.000 1.969 118 A HA -0.059 4.262 4.320 0.002 0.000 0.218 118 A C 2.260 179.809 177.584 -0.059 0.000 1.169 118 A CA 0.758 52.782 52.037 -0.021 0.000 0.635 118 A CB -0.500 18.505 19.000 0.008 0.000 0.810 118 A HN 0.215 nan 8.150 nan 0.000 0.445 119 L N -1.477 119.708 121.223 -0.064 0.000 2.567 119 L HA 0.231 4.572 4.340 0.002 0.000 0.225 119 L C 1.463 178.237 176.870 -0.159 0.000 1.119 119 L CA 0.477 55.256 54.840 -0.102 0.000 0.871 119 L CB -0.099 41.923 42.059 -0.062 0.000 1.036 119 L HN 0.546 nan 8.230 nan 0.000 0.459 120 G N 1.216 109.923 108.800 -0.155 0.000 2.212 120 G HA2 -0.245 3.716 3.960 0.002 0.000 0.255 120 G HA3 -0.245 3.716 3.960 0.002 0.000 0.255 120 G C -0.249 174.525 174.900 -0.210 0.000 1.062 120 G CA -0.148 44.844 45.100 -0.179 0.000 0.815 120 G HN 0.208 nan 8.290 nan 0.000 0.497 121 L N -0.374 120.707 121.223 -0.237 0.000 2.362 121 L HA 0.821 5.162 4.340 0.002 0.000 0.271 121 L C 0.950 177.534 176.870 -0.478 0.000 1.002 121 L CA -0.558 54.083 54.840 -0.331 0.000 0.818 121 L CB 2.065 43.928 42.059 -0.327 0.000 1.298 121 L HN 0.257 nan 8.230 nan 0.000 0.420 122 G N 0.662 109.165 108.800 -0.494 0.000 2.820 122 G HA2 0.739 4.700 3.960 0.002 0.000 0.291 122 G HA3 0.739 4.700 3.960 0.002 0.000 0.291 122 G C -1.528 172.940 174.900 -0.718 0.000 1.323 122 G CA -0.381 44.413 45.100 -0.511 0.000 1.055 122 G HN 0.255 nan 8.290 nan 0.000 0.520 123 F N -0.692 119.234 119.950 -0.041 0.000 2.529 123 F HA 0.412 4.939 4.527 0.002 0.000 0.320 123 F C 0.238 176.011 175.800 -0.046 0.000 1.118 123 F CA -0.713 57.272 58.000 -0.026 0.000 0.915 123 F CB 2.379 41.377 39.000 -0.003 0.000 1.161 123 F HN 0.522 nan 8.300 nan 0.000 0.445 124 D N 0.955 121.440 120.400 0.142 0.000 2.430 124 D HA 0.644 5.285 4.640 0.002 0.000 0.285 124 D C -0.231 176.095 176.300 0.044 0.000 1.210 124 D CA -0.230 53.808 54.000 0.063 0.000 1.080 124 D CB 0.683 41.528 40.800 0.076 0.000 1.134 124 D HN 0.660 nan 8.370 nan 0.000 0.562 125 A N 0.350 123.196 122.820 0.044 0.000 2.531 125 A HA 0.236 4.557 4.320 0.002 0.000 0.236 125 A C 0.007 177.628 177.584 0.062 0.000 1.062 125 A CA 0.024 52.061 52.037 -0.000 0.000 0.760 125 A CB -0.008 19.073 19.000 0.136 0.000 0.995 125 A HN 0.440 nan 8.150 nan 0.000 0.501 126 M N 1.956 121.561 119.600 0.008 0.000 2.228 126 M HA 0.224 4.705 4.480 0.002 0.000 0.326 126 M C 0.017 176.328 176.300 0.018 0.000 1.122 126 M CA 0.135 55.462 55.300 0.045 0.000 1.161 126 M CB 0.193 32.841 32.600 0.079 0.000 1.437 126 M HN 0.667 nan 8.290 nan 0.000 0.465 127 N N 0.806 119.449 118.700 -0.095 0.000 2.410 127 N HA 0.308 5.049 4.740 0.002 0.000 0.287 127 N C -1.007 174.258 175.510 -0.408 0.000 1.044 127 N CA -0.232 52.633 53.050 -0.309 0.000 0.881 127 N CB 1.854 39.924 38.487 -0.696 0.000 1.405 127 N HN 0.619 nan 8.380 nan 0.000 0.490 128 S N 1.474 117.060 115.700 -0.191 0.000 2.632 128 S HA 0.344 4.815 4.470 0.002 0.000 0.271 128 S C 0.002 174.607 174.600 0.009 0.000 1.260 128 S CA -0.731 57.461 58.200 -0.013 0.000 1.010 128 S CB 1.613 64.831 63.200 0.031 0.000 0.965 128 S HN 0.534 nan 8.310 nan 0.000 0.534 129 N N 0.949 119.670 118.700 0.035 0.000 2.682 129 N HA 0.246 4.987 4.740 0.002 0.000 0.252 129 N C -0.530 174.518 175.510 -0.770 0.000 1.081 129 N CA -0.395 52.299 53.050 -0.594 0.000 0.844 129 N CB 1.150 39.155 38.487 -0.802 0.000 1.167 129 N HN 0.854 nan 8.380 nan 0.000 0.523 130 T N -0.041 114.115 114.554 -0.664 0.000 3.331 130 T HA 0.223 4.574 4.350 0.002 0.000 0.282 130 T C 0.366 174.713 174.700 -0.589 0.000 1.010 130 T CA -0.508 61.095 62.100 -0.829 0.000 0.928 130 T CB -1.182 67.106 68.868 -0.967 0.000 1.154 130 T HN 0.247 nan 8.240 nan 0.000 0.516 131 F N 0.317 120.129 119.950 -0.229 0.000 2.683 131 F HA 0.663 5.191 4.527 0.002 0.000 0.306 131 F C 0.099 175.910 175.800 0.019 0.000 1.102 131 F CA -1.145 56.763 58.000 -0.152 0.000 1.244 131 F CB -0.239 38.630 39.000 -0.219 0.000 1.029 131 F HN 0.311 nan 8.300 nan 0.000 0.545 132 S N -1.252 114.435 115.700 -0.022 0.000 2.565 132 S HA 0.517 4.988 4.470 0.002 0.000 0.269 132 S C -1.765 172.871 174.600 0.059 0.000 1.153 132 S CA -0.921 57.327 58.200 0.080 0.000 0.835 132 S CB 2.164 65.423 63.200 0.098 0.000 1.122 132 S HN 0.009 nan 8.310 nan 0.000 0.462 133 D N 1.097 121.515 120.400 0.030 0.000 2.168 133 D HA 0.726 5.367 4.640 0.002 0.000 0.246 133 D C 0.050 176.328 176.300 -0.038 0.000 1.050 133 D CA -0.044 53.923 54.000 -0.055 0.000 0.857 133 D CB 1.756 42.503 40.800 -0.089 0.000 1.169 133 D HN 0.854 nan 8.370 nan 0.000 0.453 134 A N 2.574 125.354 122.820 -0.068 0.000 2.281 134 A HA 0.699 5.020 4.320 0.002 0.000 0.329 134 A C -2.387 175.173 177.584 -0.039 0.000 1.122 134 A CA -1.394 50.625 52.037 -0.030 0.000 0.850 134 A CB 0.255 19.236 19.000 -0.030 0.000 1.207 134 A HN 0.334 nan 8.150 nan 0.000 0.495 135 P HA 0.326 nan 4.420 nan 0.000 0.268 135 P C 0.852 178.131 177.300 -0.036 0.000 1.204 135 P CA 1.765 64.853 63.100 -0.020 0.000 0.768 135 P CB 0.656 32.356 31.700 -0.000 0.000 0.842 136 G N 1.477 110.248 108.800 -0.048 0.000 2.168 136 G HA2 -0.314 3.647 3.960 0.002 0.000 0.263 136 G HA3 -0.314 3.647 3.960 0.002 0.000 0.263 136 G C 0.273 175.119 174.900 -0.090 0.000 0.977 136 G CA -0.071 44.993 45.100 -0.060 0.000 0.659 136 G HN 0.661 nan 8.290 nan 0.000 0.533 137 Q N 0.005 119.738 119.800 -0.113 0.000 2.289 137 Q HA 0.577 4.918 4.340 0.002 0.000 0.273 137 Q C 1.735 177.607 176.000 -0.214 0.000 1.029 137 Q CA 0.561 56.265 55.803 -0.165 0.000 0.896 137 Q CB 0.714 29.324 28.738 -0.213 0.000 1.182 137 Q HN 0.667 nan 8.270 nan 0.000 0.385 138 A N 5.112 127.777 122.820 -0.260 0.000 1.930 138 A HA -0.079 4.242 4.320 0.002 0.000 0.217 138 A C 0.167 177.365 177.584 -0.644 0.000 1.175 138 A CA 1.055 52.832 52.037 -0.432 0.000 0.627 138 A CB 0.030 18.746 19.000 -0.475 0.000 0.815 138 A HN 0.792 nan 8.150 nan 0.000 0.443 139 H N -0.739 118.195 119.070 -0.227 0.000 2.609 139 H HA 0.399 4.956 4.556 0.002 0.000 0.344 139 H C -0.696 174.370 175.328 -0.438 0.000 1.040 139 H CA -0.574 55.311 56.048 -0.271 0.000 1.216 139 H CB 1.507 31.119 29.762 -0.250 0.000 1.529 139 H HN 0.230 nan 8.280 nan 0.000 0.519 140 S N 1.883 117.465 115.700 -0.198 0.000 2.576 140 S HA 0.069 4.540 4.470 0.002 0.000 0.276 140 S C 0.104 174.597 174.600 -0.180 0.000 1.339 140 S CA -0.318 57.737 58.200 -0.242 0.000 1.039 140 S CB 0.266 63.408 63.200 -0.097 0.000 0.902 140 S HN 0.448 nan 8.310 nan 0.000 0.516 141 Y N 2.715 123.014 120.300 -0.002 0.000 2.532 141 Y HA 0.306 4.857 4.550 0.001 0.000 0.283 141 Y C 1.764 177.677 175.900 0.022 0.000 1.181 141 Y CA -0.540 57.581 58.100 0.035 0.000 1.256 141 Y CB -0.497 37.950 38.460 -0.022 0.000 1.112 141 Y HN 0.740 nan 8.280 nan 0.000 0.521 142 K N 0.066 120.495 120.400 0.048 0.000 2.074 142 K HA -0.222 4.099 4.320 0.002 0.000 0.209 142 K C 0.205 176.660 176.600 -0.241 0.000 1.048 142 K CA 1.919 58.093 56.287 -0.188 0.000 0.926 142 K CB -0.174 32.055 32.500 -0.451 0.000 0.713 142 K HN 0.309 nan 8.250 nan 0.000 0.444 143 Y N -0.111 120.292 120.300 0.172 0.000 2.625 143 Y HA 0.353 4.904 4.550 0.001 0.000 0.285 143 Y C 0.558 176.446 175.900 -0.020 0.000 1.168 143 Y CA 0.122 58.238 58.100 0.026 0.000 1.250 143 Y CB 0.977 39.371 38.460 -0.109 0.000 1.130 143 Y HN 0.314 nan 8.280 nan 0.000 0.526 144 G N -0.633 108.314 108.800 0.244 0.000 2.354 144 G HA2 0.198 4.159 3.960 0.002 0.000 0.582 144 G HA3 0.198 4.159 3.960 0.002 0.000 0.582 144 G C 0.007 175.092 174.900 0.307 0.000 1.316 144 G CA -0.239 44.977 45.100 0.193 0.000 0.995 144 G HN 0.309 nan 8.290 nan 0.000 0.573 145 S N -1.210 114.561 115.700 0.118 0.000 4.163 145 S HA 0.347 4.818 4.470 0.002 0.000 0.164 145 S C 2.019 176.637 174.600 0.031 0.000 0.896 145 S CA 0.600 58.780 58.200 -0.033 0.000 1.125 145 S CB -0.236 62.635 63.200 -0.548 0.000 1.698 145 S HN 0.914 nan 8.310 nan 0.000 0.817 146 L N 2.837 124.042 121.223 -0.030 0.000 2.362 146 L HA 0.098 4.439 4.340 0.002 0.000 0.219 146 L C 2.116 179.031 176.870 0.076 0.000 1.134 146 L CA 1.381 56.217 54.840 -0.008 0.000 0.807 146 L CB -0.458 41.555 42.059 -0.077 0.000 0.927 146 L HN 0.703 nan 8.230 nan 0.000 0.447 147 S N -3.223 112.564 115.700 0.145 0.000 2.593 147 S HA 0.050 4.521 4.470 0.002 0.000 0.236 147 S C 0.696 175.383 174.600 0.145 0.000 0.991 147 S CA -0.597 57.700 58.200 0.162 0.000 0.963 147 S CB -0.297 63.022 63.200 0.197 0.000 0.865 147 S HN 0.299 nan 8.310 nan 0.000 0.488 148 H N 2.882 121.997 119.070 0.075 0.000 2.948 148 H HA 0.060 4.617 4.556 0.002 0.000 0.351 148 H C 1.615 176.976 175.328 0.054 0.000 1.079 148 H CA 1.677 57.777 56.048 0.087 0.000 1.407 148 H CB 1.454 31.282 29.762 0.110 0.000 1.373 148 H HN 0.448 nan 8.280 nan 0.000 0.605 149 T N 1.056 115.658 114.554 0.080 0.000 2.915 149 T HA -0.161 4.190 4.350 0.002 0.000 0.269 149 T C 0.956 175.779 174.700 0.204 0.000 1.071 149 T CA 0.626 62.791 62.100 0.107 0.000 1.132 149 T CB -0.099 68.765 68.868 -0.006 0.000 0.878 149 T HN 0.448 nan 8.240 nan 0.000 0.479 150 N N 1.155 120.129 118.700 0.457 0.000 2.442 150 N HA 0.498 5.239 4.740 0.002 0.000 0.265 150 N C 1.129 176.631 175.510 -0.013 0.000 1.138 150 N CA 0.378 53.502 53.050 0.123 0.000 0.956 150 N CB 1.010 39.460 38.487 -0.061 0.000 1.067 150 N HN 0.233 nan 8.380 nan 0.000 0.474 151 A N 4.099 126.896 122.820 -0.039 0.000 1.883 151 A HA -0.135 4.186 4.320 0.002 0.000 0.217 151 A C 2.082 179.594 177.584 -0.120 0.000 1.186 151 A CA 1.917 53.920 52.037 -0.057 0.000 0.624 151 A CB -1.223 17.752 19.000 -0.042 0.000 0.822 151 A HN 0.784 nan 8.150 nan 0.000 0.444 152 A N -1.223 121.469 122.820 -0.214 0.000 2.019 152 A HA -0.065 4.256 4.320 0.002 0.000 0.219 152 A C 2.240 179.572 177.584 -0.419 0.000 1.164 152 A CA 2.229 54.078 52.037 -0.314 0.000 0.644 152 A CB -1.048 17.688 19.000 -0.441 0.000 0.805 152 A HN 0.454 nan 8.150 nan 0.000 0.449 153 T N -0.519 113.750 114.554 -0.475 0.000 2.812 153 T HA -0.068 4.283 4.350 0.002 0.000 0.264 153 T C 2.041 176.717 174.700 -0.039 0.000 1.042 153 T CA 1.212 63.123 62.100 -0.314 0.000 1.140 153 T CB -0.175 68.368 68.868 -0.543 0.000 0.870 153 T HN 0.525 nan 8.240 nan 0.000 0.445 154 R N 1.187 121.664 120.500 -0.038 0.000 2.092 154 R HA 0.076 4.417 4.340 0.002 0.000 0.231 154 R C 2.801 179.100 176.300 -0.001 0.000 1.119 154 R CA 1.236 57.342 56.100 0.011 0.000 0.970 154 R CB -0.459 29.845 30.300 0.007 0.000 0.864 154 R HN 0.341 nan 8.270 nan 0.000 0.440 155 A N 1.203 124.010 122.820 -0.021 0.000 1.933 155 A HA -0.231 4.090 4.320 0.002 0.000 0.218 155 A C 2.129 179.729 177.584 0.026 0.000 1.175 155 A CA 1.323 53.353 52.037 -0.010 0.000 0.628 155 A CB -0.459 18.528 19.000 -0.021 0.000 0.814 155 A HN 0.385 nan 8.150 nan 0.000 0.444 156 Q N -0.479 119.357 119.800 0.059 0.000 2.119 156 Q HA -0.100 4.241 4.340 0.002 0.000 0.201 156 Q C 2.127 178.225 176.000 0.163 0.000 0.972 156 Q CA 1.508 57.382 55.803 0.119 0.000 0.847 156 Q CB -0.327 28.508 28.738 0.161 0.000 0.903 156 Q HN 0.582 nan 8.270 nan 0.000 0.433 157 A N 0.005 122.923 122.820 0.164 0.000 1.898 157 A HA -0.095 4.226 4.320 0.002 0.000 0.216 157 A C 2.191 179.803 177.584 0.047 0.000 1.181 157 A CA 1.336 53.425 52.037 0.087 0.000 0.620 157 A CB -0.620 18.341 19.000 -0.064 0.000 0.819 157 A HN 0.299 nan 8.150 nan 0.000 0.442 158 V N 0.128 120.048 119.914 0.011 0.000 2.343 158 V HA -0.218 3.903 4.120 0.002 0.000 0.247 158 V C 2.625 178.709 176.094 -0.017 0.000 1.051 158 V CA 2.377 64.663 62.300 -0.024 0.000 1.036 158 V CB -0.607 31.192 31.823 -0.041 0.000 0.654 158 V HN 0.701 nan 8.190 nan 0.000 0.451 159 E N -0.083 120.125 120.200 0.013 0.000 2.106 159 E HA -0.244 4.107 4.350 0.002 0.000 0.192 159 E C 2.206 178.811 176.600 0.008 0.000 0.984 159 E CA 1.566 57.968 56.400 0.003 0.000 0.806 159 E CB -0.498 29.215 29.700 0.022 0.000 0.750 159 E HN 0.750 nan 8.360 nan 0.000 0.458 160 H N 0.094 119.150 119.070 -0.023 0.000 2.353 160 H HA -0.050 4.507 4.556 0.002 0.000 0.300 160 H C 1.621 176.913 175.328 -0.061 0.000 1.090 160 H CA 1.569 57.598 56.048 -0.032 0.000 1.327 160 H CB 0.075 29.829 29.762 -0.013 0.000 1.383 160 H HN 0.186 nan 8.280 nan 0.000 0.508 161 N N 0.755 119.353 118.700 -0.169 0.000 2.120 161 N HA -0.113 4.628 4.740 0.002 0.000 0.188 161 N C 2.328 177.713 175.510 -0.208 0.000 1.024 161 N CA 0.934 53.858 53.050 -0.212 0.000 0.852 161 N CB -0.055 38.377 38.487 -0.093 0.000 1.003 161 N HN 0.382 nan 8.380 nan 0.000 0.424 162 L N 1.175 122.301 121.223 -0.162 0.000 2.131 162 L HA -0.122 4.219 4.340 0.002 0.000 0.210 162 L C 2.411 179.167 176.870 -0.189 0.000 1.092 162 L CA 0.969 55.708 54.840 -0.169 0.000 0.759 162 L CB -0.321 41.660 42.059 -0.129 0.000 0.903 162 L HN 0.236 nan 8.230 nan 0.000 0.435 163 E N -0.285 119.800 120.200 -0.193 0.000 2.152 163 E HA -0.199 4.152 4.350 0.002 0.000 0.192 163 E C 2.315 178.794 176.600 -0.202 0.000 0.983 163 E CA 1.212 57.504 56.400 -0.179 0.000 0.818 163 E CB 0.071 29.677 29.700 -0.155 0.000 0.758 163 E HN 0.533 nan 8.360 nan 0.000 0.467 164 C N 0.417 119.556 119.300 -0.269 0.000 2.425 164 C HA -0.063 4.398 4.460 0.002 0.000 0.277 164 C C 2.493 177.423 174.990 -0.101 0.000 1.280 164 C CA 0.305 59.202 59.018 -0.201 0.000 1.744 164 C CB -0.789 26.805 27.740 -0.242 0.000 1.989 164 C HN 0.492 nan 8.230 nan 0.000 0.491 165 I N 0.736 121.200 120.570 -0.177 0.000 2.315 165 I HA -0.155 4.016 4.170 0.002 0.000 0.248 165 I C 2.566 178.467 176.117 -0.359 0.000 1.117 165 I CA 1.269 62.352 61.300 -0.361 0.000 1.404 165 I CB -0.533 37.145 38.000 -0.536 0.000 1.071 165 I HN 0.340 nan 8.210 nan 0.000 0.419 166 E N 0.921 120.972 120.200 -0.248 0.000 2.077 166 E HA -0.166 4.185 4.350 0.002 0.000 0.193 166 E C 2.283 178.817 176.600 -0.111 0.000 0.989 166 E CA 1.306 57.594 56.400 -0.187 0.000 0.800 166 E CB -0.210 29.401 29.700 -0.148 0.000 0.746 166 E HN 0.537 nan 8.360 nan 0.000 0.452 167 I N 0.612 121.131 120.570 -0.086 0.000 2.252 167 I HA -0.159 4.012 4.170 0.002 0.000 0.245 167 I C 2.486 178.591 176.117 -0.020 0.000 1.102 167 I CA 1.235 62.499 61.300 -0.060 0.000 1.385 167 I CB -0.540 37.417 38.000 -0.072 0.000 1.064 167 I HN 0.101 nan 8.210 nan 0.000 0.414 168 G N 0.938 109.781 108.800 0.071 0.000 2.422 168 G HA2 -0.207 3.755 3.960 0.002 0.000 0.218 168 G HA3 -0.207 3.755 3.960 0.002 0.000 0.218 168 G C 1.724 176.820 174.900 0.326 0.000 1.146 168 G CA 0.439 45.690 45.100 0.252 0.000 0.769 168 G HN 0.307 nan 8.290 nan 0.000 0.547 169 K N 0.582 121.105 120.400 0.205 0.000 2.147 169 K HA 0.024 4.345 4.320 0.002 0.000 0.205 169 K C 2.833 179.489 176.600 0.094 0.000 1.049 169 K CA 0.988 57.364 56.287 0.148 0.000 0.936 169 K CB -0.159 32.281 32.500 -0.100 0.000 0.722 169 K HN 0.291 nan 8.250 nan 0.000 0.446 170 A N 1.689 124.531 122.820 0.038 0.000 2.014 170 A HA -0.056 4.265 4.320 0.002 0.000 0.218 170 A C 2.001 179.607 177.584 0.036 0.000 1.163 170 A CA 0.899 52.949 52.037 0.022 0.000 0.652 170 A CB -0.487 18.508 19.000 -0.008 0.000 0.808 170 A HN 0.443 nan 8.150 nan 0.000 0.449 171 I N -5.632 114.953 120.570 0.026 0.000 3.860 171 I HA 0.485 4.656 4.170 0.002 0.000 0.319 171 I C 1.183 177.411 176.117 0.186 0.000 1.279 171 I CA 0.700 62.019 61.300 0.031 0.000 1.220 171 I CB 0.304 38.123 38.000 -0.301 0.000 1.027 171 I HN 0.313 nan 8.210 nan 0.000 0.428 172 G N 1.461 110.358 108.800 0.161 0.000 2.168 172 G HA2 -0.248 3.713 3.960 0.002 0.000 0.197 172 G HA3 -0.248 3.713 3.960 0.002 0.000 0.197 172 G C 0.301 175.272 174.900 0.119 0.000 0.997 172 G CA 0.193 45.388 45.100 0.159 0.000 0.658 172 G HN 0.520 nan 8.290 nan 0.000 0.513 173 S N -0.262 115.509 115.700 0.118 0.000 2.593 173 S HA 0.609 5.080 4.470 0.002 0.000 0.269 173 S C 0.935 175.287 174.600 -0.414 0.000 1.334 173 S CA 0.237 58.394 58.200 -0.073 0.000 1.015 173 S CB 0.775 63.950 63.200 -0.042 0.000 0.912 173 S HN 0.183 nan 8.310 nan 0.000 0.541 174 K N 1.418 121.299 120.400 -0.866 0.000 2.619 174 K HA 0.480 4.801 4.320 0.002 0.000 0.201 174 K C -0.539 175.011 176.600 -1.749 0.000 1.090 174 K CA -0.011 55.404 56.287 -1.453 0.000 1.063 174 K CB 0.704 32.840 32.500 -0.608 0.000 0.810 174 K HN 0.610 nan 8.250 nan 0.000 0.506 175 A N 0.635 122.408 122.820 -1.746 0.000 2.597 175 A HA 0.643 4.964 4.320 0.002 0.000 0.292 175 A C -2.159 175.105 177.584 -0.534 0.000 1.057 175 A CA -0.733 50.709 52.037 -0.992 0.000 0.674 175 A CB 1.208 19.770 19.000 -0.730 0.000 1.278 175 A HN 0.080 nan 8.150 nan 0.000 0.416 176 L N 0.747 121.844 121.223 -0.209 0.000 2.381 176 L HA 0.778 5.119 4.340 0.002 0.000 0.274 176 L C -0.490 176.374 176.870 -0.010 0.000 0.988 176 L CA 0.266 55.113 54.840 0.011 0.000 0.824 176 L CB 2.001 44.143 42.059 0.137 0.000 1.263 176 L HN 0.661 nan 8.230 nan 0.000 0.410 177 T N 4.574 119.183 114.554 0.092 0.000 2.767 177 T HA 0.596 4.947 4.350 0.002 0.000 0.284 177 T C -0.655 174.129 174.700 0.140 0.000 0.973 177 T CA -0.302 61.909 62.100 0.186 0.000 0.996 177 T CB 1.211 70.225 68.868 0.244 0.000 0.927 177 T HN 0.363 nan 8.240 nan 0.000 0.456 178 V N 4.487 124.502 119.914 0.167 0.000 2.350 178 V HA 0.465 4.586 4.120 0.002 0.000 0.285 178 V C -0.926 175.315 176.094 0.246 0.000 1.014 178 V CA -0.992 61.405 62.300 0.162 0.000 0.831 178 V CB 0.949 32.839 31.823 0.112 0.000 1.000 178 V HN 0.915 nan 8.190 nan 0.000 0.433 179 W N 8.386 129.750 121.300 0.107 0.000 2.600 179 W HA 0.816 5.477 4.660 0.001 0.000 0.325 179 W C -0.816 175.789 176.519 0.142 0.000 1.034 179 W CA -0.895 56.511 57.345 0.102 0.000 1.226 179 W CB 1.322 30.829 29.460 0.079 0.000 1.379 179 W HN 0.605 nan 8.180 nan 0.000 0.466 180 I N 2.797 122.825 120.570 -0.904 0.000 3.002 180 I HA 0.815 4.986 4.170 0.002 0.000 0.310 180 I C 0.802 176.175 176.117 -1.239 0.000 1.087 180 I CA -1.175 59.611 61.300 -0.857 0.000 1.017 180 I CB 2.129 39.931 38.000 -0.330 0.000 1.226 180 I HN 0.642 nan 8.210 nan 0.000 0.443 181 G N 1.119 109.423 108.800 -0.826 0.000 2.939 181 G HA2 0.042 4.003 3.960 0.002 0.000 0.210 181 G HA3 0.042 4.003 3.960 0.002 0.000 0.210 181 G C 0.022 174.744 174.900 -0.297 0.000 1.160 181 G CA -0.119 44.642 45.100 -0.564 0.000 0.770 181 G HN 0.734 nan 8.290 nan 0.000 0.543 182 D N 0.900 121.158 120.400 -0.237 0.000 2.752 182 D HA 0.385 5.026 4.640 0.002 0.000 0.225 182 D C 0.937 177.179 176.300 -0.098 0.000 1.104 182 D CA 1.877 55.811 54.000 -0.109 0.000 0.832 182 D CB 0.666 41.433 40.800 -0.054 0.000 1.161 182 D HN 0.398 nan 8.370 nan 0.000 0.505 183 G N 0.099 108.878 108.800 -0.035 0.000 2.360 183 G HA2 0.511 4.472 3.960 0.002 0.000 0.276 183 G HA3 0.511 4.472 3.960 0.002 0.000 0.276 183 G C -1.375 173.563 174.900 0.063 0.000 1.256 183 G CA -0.154 44.942 45.100 -0.007 0.000 0.890 183 G HN 0.806 nan 8.290 nan 0.000 0.486 184 S N -1.241 114.522 115.700 0.105 0.000 2.588 184 S HA 0.646 5.117 4.470 0.002 0.000 0.275 184 S C -0.347 174.354 174.600 0.169 0.000 1.130 184 S CA -0.712 57.598 58.200 0.183 0.000 0.855 184 S CB 2.211 65.584 63.200 0.287 0.000 1.116 184 S HN 0.418 nan 8.310 nan 0.000 0.472 185 N N -0.399 118.359 118.700 0.097 0.000 2.220 185 N HA 0.419 5.160 4.740 0.002 0.000 0.195 185 N C -1.406 173.787 175.510 -0.528 0.000 1.123 185 N CA 0.232 53.174 53.050 -0.179 0.000 0.874 185 N CB -0.003 38.273 38.487 -0.351 0.000 0.995 185 N HN 0.591 nan 8.380 nan 0.000 0.498 186 F N -0.194 119.832 119.950 0.127 0.000 2.591 186 F HA 0.444 4.972 4.527 0.001 0.000 0.309 186 F C -2.303 173.305 175.800 -0.319 0.000 1.098 186 F CA -2.490 55.445 58.000 -0.108 0.000 0.937 186 F CB 1.775 40.741 39.000 -0.058 0.000 1.250 186 F HN -0.305 nan 8.300 nan 0.000 0.447 187 P HA 0.229 nan 4.420 nan 0.000 0.267 187 P C 0.680 177.883 177.300 -0.162 0.000 1.205 187 P CA 1.244 64.013 63.100 -0.551 0.000 0.765 187 P CB 0.710 32.115 31.700 -0.493 0.000 0.828 188 G N 2.518 111.244 108.800 -0.123 0.000 2.299 188 G HA2 -0.358 3.603 3.960 0.002 0.000 0.237 188 G HA3 -0.358 3.603 3.960 0.002 0.000 0.237 188 G C 1.282 176.143 174.900 -0.066 0.000 1.027 188 G CA 0.479 45.514 45.100 -0.108 0.000 0.619 188 G HN 0.562 nan 8.290 nan 0.000 0.513 189 Q N 0.650 120.456 119.800 0.010 0.000 2.096 189 Q HA 0.067 4.408 4.340 0.002 0.000 0.204 189 Q C 0.910 176.913 176.000 0.006 0.000 0.982 189 Q CA 1.834 57.662 55.803 0.041 0.000 0.850 189 Q CB -0.095 28.746 28.738 0.172 0.000 0.901 189 Q HN 0.557 nan 8.270 nan 0.000 0.422 190 S N 0.624 116.334 115.700 0.017 0.000 2.566 190 S HA 0.302 4.774 4.470 0.002 0.000 0.298 190 S C -0.882 173.646 174.600 -0.121 0.000 1.083 190 S CA -0.912 57.288 58.200 -0.001 0.000 0.978 190 S CB 1.564 64.827 63.200 0.106 0.000 1.073 190 S HN 0.333 nan 8.310 nan 0.000 0.491 191 N N 1.777 120.428 118.700 -0.081 0.000 2.439 191 N HA 0.158 4.899 4.740 0.002 0.000 0.249 191 N C 0.278 175.795 175.510 0.011 0.000 1.003 191 N CA -0.323 52.651 53.050 -0.127 0.000 0.942 191 N CB 0.181 38.635 38.487 -0.055 0.000 1.115 191 N HN 0.377 nan 8.380 nan 0.000 0.505 192 F N 2.145 122.120 119.950 0.042 0.000 2.087 192 F HA -0.192 4.336 4.527 0.001 0.000 0.299 192 F C 2.446 178.280 175.800 0.058 0.000 1.100 192 F CA 1.233 59.248 58.000 0.024 0.000 1.226 192 F CB -1.223 37.771 39.000 -0.010 0.000 0.983 192 F HN 0.428 nan 8.300 nan 0.000 0.479 193 T N 0.210 114.918 114.554 0.256 0.000 2.737 193 T HA -0.122 4.229 4.350 0.002 0.000 0.265 193 T C 2.169 176.973 174.700 0.173 0.000 1.038 193 T CA 1.097 63.321 62.100 0.207 0.000 1.144 193 T CB -0.115 68.836 68.868 0.139 0.000 0.866 193 T HN 0.026 nan 8.240 nan 0.000 0.434 194 R N 1.412 121.979 120.500 0.112 0.000 2.096 194 R HA 0.125 4.466 4.340 0.002 0.000 0.235 194 R C 2.687 179.049 176.300 0.103 0.000 1.127 194 R CA 1.330 57.477 56.100 0.078 0.000 0.968 194 R CB -1.224 29.101 30.300 0.041 0.000 0.861 194 R HN 0.453 nan 8.270 nan 0.000 0.440 195 A N 0.599 123.501 122.820 0.138 0.000 1.902 195 A HA -0.171 4.150 4.320 0.002 0.000 0.217 195 A C 2.014 179.737 177.584 0.231 0.000 1.181 195 A CA 1.173 53.303 52.037 0.156 0.000 0.623 195 A CB -0.648 18.446 19.000 0.157 0.000 0.818 195 A HN 0.275 nan 8.150 nan 0.000 0.443 196 F N 1.124 121.111 119.950 0.062 0.000 2.186 196 F HA -0.061 4.467 4.527 0.002 0.000 0.299 196 F C 2.101 177.961 175.800 0.101 0.000 1.090 196 F CA 1.645 59.676 58.000 0.052 0.000 1.307 196 F CB -0.445 38.556 39.000 0.001 0.000 1.019 196 F HN 0.397 nan 8.300 nan 0.000 0.489 197 E N -0.185 120.027 120.200 0.020 0.000 2.077 197 E HA -0.201 4.150 4.350 0.002 0.000 0.193 197 E C 2.324 178.886 176.600 -0.063 0.000 0.989 197 E CA 1.090 57.429 56.400 -0.101 0.000 0.800 197 E CB -0.183 29.498 29.700 -0.032 0.000 0.746 197 E HN 0.421 nan 8.360 nan 0.000 0.452 198 R N -0.038 120.476 120.500 0.022 0.000 2.081 198 R HA -0.160 4.181 4.340 0.002 0.000 0.235 198 R C 2.341 178.662 176.300 0.035 0.000 1.131 198 R CA 1.358 57.475 56.100 0.028 0.000 0.960 198 R CB -0.428 29.910 30.300 0.064 0.000 0.856 198 R HN 0.280 nan 8.270 nan 0.000 0.436 199 Y N 1.688 121.965 120.300 -0.039 0.000 2.145 199 Y HA -0.175 4.376 4.550 0.002 0.000 0.286 199 Y C 1.965 177.800 175.900 -0.108 0.000 1.145 199 Y CA 1.427 59.508 58.100 -0.032 0.000 1.148 199 Y CB -0.274 38.228 38.460 0.069 0.000 0.981 199 Y HN -0.069 nan 8.280 nan 0.000 0.507 200 L N -0.810 120.357 121.223 -0.092 0.000 2.083 200 L HA -0.226 4.115 4.340 0.002 0.000 0.209 200 L C 2.832 179.568 176.870 -0.224 0.000 1.083 200 L CA 1.620 56.319 54.840 -0.234 0.000 0.752 200 L CB -0.794 41.047 42.059 -0.363 0.000 0.899 200 L HN 0.257 nan 8.230 nan 0.000 0.433 201 S N -0.414 115.184 115.700 -0.171 0.000 2.368 201 S HA -0.139 4.332 4.470 0.002 0.000 0.224 201 S C 2.130 176.645 174.600 -0.142 0.000 1.029 201 S CA 1.165 59.284 58.200 -0.136 0.000 0.988 201 S CB -0.048 63.096 63.200 -0.094 0.000 0.838 201 S HN 0.430 nan 8.310 nan 0.000 0.462 202 A N 1.841 124.563 122.820 -0.163 0.000 1.898 202 A HA 0.012 4.333 4.320 0.002 0.000 0.216 202 A C 2.253 179.714 177.584 -0.206 0.000 1.181 202 A CA 1.537 53.475 52.037 -0.165 0.000 0.620 202 A CB -0.580 18.323 19.000 -0.162 0.000 0.819 202 A HN 0.540 nan 8.150 nan 0.000 0.442 203 M N -0.385 119.019 119.600 -0.326 0.000 2.213 203 M HA -0.093 4.388 4.480 0.002 0.000 0.263 203 M C 2.446 178.670 176.300 -0.125 0.000 1.062 203 M CA 1.371 56.502 55.300 -0.282 0.000 1.105 203 M CB -1.363 30.981 32.600 -0.428 0.000 1.385 203 M HN 0.509 nan 8.290 nan 0.000 0.417 204 A N 0.207 122.943 122.820 -0.139 0.000 1.933 204 A HA -0.170 4.151 4.320 0.002 0.000 0.218 204 A C 2.065 179.631 177.584 -0.029 0.000 1.175 204 A CA 1.581 53.559 52.037 -0.098 0.000 0.628 204 A CB -0.588 18.332 19.000 -0.133 0.000 0.814 204 A HN 0.564 nan 8.150 nan 0.000 0.444 205 E N -0.431 119.736 120.200 -0.055 0.000 2.107 205 E HA -0.091 4.260 4.350 0.002 0.000 0.191 205 E C 1.845 178.425 176.600 -0.033 0.000 0.982 205 E CA 1.005 57.380 56.400 -0.042 0.000 0.809 205 E CB -0.228 29.437 29.700 -0.058 0.000 0.756 205 E HN 0.709 nan 8.360 nan 0.000 0.459 206 I N 0.250 120.795 120.570 -0.042 0.000 2.315 206 I HA -0.253 3.918 4.170 0.002 0.000 0.248 206 I C 2.346 178.448 176.117 -0.024 0.000 1.117 206 I CA 0.870 62.138 61.300 -0.053 0.000 1.404 206 I CB -0.236 37.723 38.000 -0.069 0.000 1.071 206 I HN 0.113 nan 8.210 nan 0.000 0.419 207 Y N 2.281 122.520 120.300 -0.102 0.000 2.207 207 Y HA -0.257 4.294 4.550 0.002 0.000 0.287 207 Y C 2.336 178.185 175.900 -0.084 0.000 1.156 207 Y CA 1.654 59.703 58.100 -0.084 0.000 1.182 207 Y CB -0.185 38.228 38.460 -0.078 0.000 0.979 207 Y HN 0.007 nan 8.280 nan 0.000 0.521 208 K N -0.936 119.542 120.400 0.129 0.000 2.360 208 K HA -0.063 4.258 4.320 0.002 0.000 0.201 208 K C 1.858 178.420 176.600 -0.063 0.000 1.046 208 K CA 0.901 57.218 56.287 0.050 0.000 0.945 208 K CB -0.328 32.186 32.500 0.022 0.000 0.750 208 K HN 0.428 nan 8.250 nan 0.000 0.464 209 G N 0.496 109.228 108.800 -0.114 0.000 3.088 209 G HA2 0.111 4.072 3.960 0.002 0.000 0.217 209 G HA3 0.111 4.072 3.960 0.002 0.000 0.217 209 G C 0.213 174.949 174.900 -0.274 0.000 1.159 209 G CA -0.349 44.645 45.100 -0.178 0.000 0.760 209 G HN 0.019 nan 8.290 nan 0.000 0.550 210 L N 1.578 122.626 121.223 -0.291 0.000 2.367 210 L HA 0.282 4.623 4.340 0.002 0.000 0.275 210 L C -1.949 174.735 176.870 -0.310 0.000 1.129 210 L CA -1.733 52.898 54.840 -0.348 0.000 0.839 210 L CB 1.271 43.106 42.059 -0.373 0.000 1.133 210 L HN -0.076 nan 8.230 nan 0.000 0.453 211 P HA 0.016 nan 4.420 nan 0.000 0.271 211 P C 0.103 177.355 177.300 -0.080 0.000 1.244 211 P CA -0.363 62.588 63.100 -0.248 0.000 0.793 211 P CB 0.582 32.071 31.700 -0.352 0.000 0.984 212 D N 0.469 120.847 120.400 -0.037 0.000 2.149 212 D HA -0.154 4.487 4.640 0.002 0.000 0.198 212 D C 0.760 177.083 176.300 0.038 0.000 0.990 212 D CA 1.469 55.465 54.000 -0.005 0.000 0.839 212 D CB -0.311 40.489 40.800 0.001 0.000 0.948 212 D HN 0.555 nan 8.370 nan 0.000 0.460 213 D N -1.278 119.183 120.400 0.100 0.000 2.427 213 D HA -0.029 4.612 4.640 0.002 0.000 0.224 213 D C -0.053 176.338 176.300 0.150 0.000 1.157 213 D CA -0.439 53.626 54.000 0.108 0.000 0.828 213 D CB -0.572 40.285 40.800 0.095 0.000 0.974 213 D HN 0.071 nan 8.370 nan 0.000 0.498 214 W N 1.114 122.330 121.300 -0.139 0.000 2.578 214 W HA 0.502 5.163 4.660 0.002 0.000 0.353 214 W C 0.404 176.772 176.519 -0.253 0.000 1.088 214 W CA -0.702 56.529 57.345 -0.189 0.000 1.235 214 W CB 1.378 30.715 29.460 -0.204 0.000 1.362 214 W HN -0.392 nan 8.180 nan 0.000 0.592 215 K N 1.703 121.973 120.400 -0.217 0.000 2.375 215 K HA 0.601 4.922 4.320 0.002 0.000 0.249 215 K C -1.730 174.543 176.600 -0.546 0.000 0.942 215 K CA -1.301 54.744 56.287 -0.404 0.000 0.806 215 K CB 2.352 34.501 32.500 -0.586 0.000 1.227 215 K HN 0.227 nan 8.250 nan 0.000 0.430 216 L N 3.224 124.203 121.223 -0.408 0.000 2.316 216 L HA 0.472 4.813 4.340 0.002 0.000 0.280 216 L C -1.682 175.096 176.870 -0.152 0.000 1.006 216 L CA -0.266 54.421 54.840 -0.254 0.000 0.836 216 L CB 0.433 42.453 42.059 -0.064 0.000 1.221 216 L HN 0.371 nan 8.230 nan 0.000 0.418 217 F N 3.028 122.994 119.950 0.026 0.000 2.385 217 F HA 0.524 5.052 4.527 0.002 0.000 0.360 217 F C 0.611 176.440 175.800 0.048 0.000 1.122 217 F CA -0.911 57.096 58.000 0.011 0.000 1.090 217 F CB 1.360 40.331 39.000 -0.049 0.000 1.150 217 F HN 0.521 nan 8.300 nan 0.000 0.472 218 S N 1.681 117.549 115.700 0.280 0.000 2.480 218 S HA 0.459 4.930 4.470 0.002 0.000 0.286 218 S C -0.517 174.203 174.600 0.200 0.000 1.180 218 S CA -0.901 57.451 58.200 0.252 0.000 1.075 218 S CB 1.763 65.140 63.200 0.295 0.000 0.996 218 S HN 0.687 nan 8.310 nan 0.000 0.487 219 E N 3.156 123.473 120.200 0.196 0.000 2.114 219 E HA 0.171 4.522 4.350 0.002 0.000 0.266 219 E C -0.095 176.633 176.600 0.213 0.000 0.896 219 E CA -0.767 55.702 56.400 0.115 0.000 0.750 219 E CB 0.494 30.248 29.700 0.089 0.000 1.121 219 E HN 0.911 nan 8.360 nan 0.000 0.413 220 H N 3.302 122.467 119.070 0.157 0.000 2.547 220 H HA 0.471 5.028 4.556 0.002 0.000 0.362 220 H C -0.816 174.615 175.328 0.172 0.000 1.181 220 H CA -0.630 55.488 56.048 0.118 0.000 1.376 220 H CB 1.293 31.088 29.762 0.054 0.000 1.488 220 H HN 0.382 nan 8.280 nan 0.000 0.583 221 K N 2.846 123.344 120.400 0.163 0.000 2.571 221 K HA 0.097 4.418 4.320 0.002 0.000 0.252 221 K C 0.683 177.252 176.600 -0.051 0.000 0.956 221 K CA -0.595 55.653 56.287 -0.066 0.000 0.822 221 K CB 2.531 34.883 32.500 -0.248 0.000 1.286 221 K HN 0.718 nan 8.250 nan 0.000 0.439 222 M N 3.378 122.952 119.600 -0.044 0.000 2.080 222 M HA -0.127 4.354 4.480 0.002 0.000 0.260 222 M C -0.375 175.999 176.300 0.123 0.000 1.068 222 M CA 1.757 57.096 55.300 0.064 0.000 1.109 222 M CB 0.097 32.819 32.600 0.203 0.000 1.342 222 M HN 0.614 nan 8.290 nan 0.000 0.405 223 Y N -2.414 117.843 120.300 -0.072 0.000 2.689 223 Y HA 0.532 5.084 4.550 0.003 0.000 0.333 223 Y C -1.096 174.747 175.900 -0.095 0.000 1.208 223 Y CA -1.697 56.356 58.100 -0.077 0.000 1.055 223 Y CB 0.334 38.810 38.460 0.026 0.000 1.304 223 Y HN 0.335 nan 8.280 nan 0.000 0.455 224 E N 1.634 121.733 120.200 -0.169 0.000 7.504 224 E HA -0.112 4.239 4.350 0.002 0.000 0.337 224 E C -2.399 174.101 176.600 -0.166 0.000 0.701 224 E CA 0.449 56.673 56.400 -0.294 0.000 1.302 224 E CB 0.169 29.809 29.700 -0.100 0.000 0.927 224 E HN 0.669 nan 8.360 nan 0.000 0.263 225 P HA 0.006 nan 4.420 nan 0.000 0.237 225 P C 0.136 176.923 177.300 -0.856 0.000 1.178 225 P CA 1.001 63.839 63.100 -0.437 0.000 0.766 225 P CB 0.244 31.854 31.700 -0.149 0.000 0.876 226 A N -0.146 122.316 122.820 -0.598 0.000 2.320 226 A HA 0.441 4.762 4.320 0.002 0.000 0.287 226 A C -0.075 177.195 177.584 -0.523 0.000 1.181 226 A CA -0.424 51.332 52.037 -0.467 0.000 0.831 226 A CB -0.209 18.674 19.000 -0.196 0.000 1.102 226 A HN -0.048 nan 8.150 nan 0.000 0.513 227 F N 1.183 121.164 119.950 0.051 0.000 2.641 227 F HA 0.198 4.726 4.527 0.002 0.000 0.302 227 F C 0.919 176.748 175.800 0.047 0.000 1.098 227 F CA 0.120 58.146 58.000 0.044 0.000 1.318 227 F CB -0.107 38.892 39.000 -0.002 0.000 1.035 227 F HN 0.807 nan 8.300 nan 0.000 0.551 228 Y N -0.092 120.236 120.300 0.047 0.000 2.846 228 Y HA 0.354 4.906 4.550 0.002 0.000 0.258 228 Y C 0.550 176.481 175.900 0.051 0.000 1.077 228 Y CA 0.301 58.427 58.100 0.043 0.000 1.270 228 Y CB 0.246 38.727 38.460 0.035 0.000 1.476 228 Y HN -0.139 nan 8.280 nan 0.000 0.460 229 S N -0.199 115.369 115.700 -0.220 0.000 2.564 229 S HA 0.758 5.229 4.470 0.002 0.000 0.274 229 S C -1.073 173.443 174.600 -0.140 0.000 1.124 229 S CA -0.410 57.605 58.200 -0.307 0.000 0.869 229 S CB 2.177 65.231 63.200 -0.243 0.000 1.105 229 S HN 0.105 nan 8.310 nan 0.000 0.472 230 T N 2.121 116.560 114.554 -0.192 0.000 2.886 230 T HA 0.421 4.772 4.350 0.002 0.000 0.292 230 T C 1.229 175.802 174.700 -0.213 0.000 1.012 230 T CA -0.635 61.368 62.100 -0.161 0.000 0.982 230 T CB 1.630 70.414 68.868 -0.140 0.000 1.018 230 T HN 0.528 nan 8.240 nan 0.000 0.451 231 V N 2.595 122.394 119.914 -0.191 0.000 2.255 231 V HA -0.082 4.039 4.120 0.002 0.000 0.247 231 V C 1.282 177.140 176.094 -0.392 0.000 1.051 231 V CA 1.443 63.592 62.300 -0.251 0.000 1.018 231 V CB -0.290 31.419 31.823 -0.191 0.000 0.641 231 V HN 0.726 nan 8.190 nan 0.000 0.445 232 V N 3.163 122.868 119.914 -0.348 0.000 2.184 232 V HA 0.134 4.255 4.120 0.002 0.000 0.262 232 V C 1.304 177.313 176.094 -0.141 0.000 1.209 232 V CA -0.018 62.111 62.300 -0.286 0.000 1.070 232 V CB 0.526 32.218 31.823 -0.217 0.000 1.244 232 V HN 0.629 nan 8.190 nan 0.000 0.477 233 Q N 2.063 121.744 119.800 -0.199 0.000 2.212 233 Q HA -0.009 4.332 4.340 0.002 0.000 0.199 233 Q C 0.170 176.144 176.000 -0.043 0.000 0.950 233 Q CA 1.490 57.218 55.803 -0.126 0.000 0.863 233 Q CB 0.468 29.084 28.738 -0.205 0.000 0.944 233 Q HN 0.777 nan 8.270 nan 0.000 0.465 234 D N -1.986 118.341 120.400 -0.122 0.000 2.759 234 D HA 0.032 4.673 4.640 0.002 0.000 0.321 234 D C 0.848 176.840 176.300 -0.513 0.000 1.267 234 D CA -0.473 53.410 54.000 -0.195 0.000 0.933 234 D CB -0.916 39.817 40.800 -0.112 0.000 1.431 234 D HN 0.129 nan 8.370 nan 0.000 0.504 235 W N 0.587 121.393 121.300 -0.824 0.000 2.465 235 W HA 0.114 4.775 4.660 0.001 0.000 0.268 235 W C 1.053 177.439 176.519 -0.222 0.000 1.242 235 W CA 1.135 58.108 57.345 -0.620 0.000 1.248 235 W CB -1.293 27.954 29.460 -0.355 0.000 1.118 235 W HN 0.445 nan 8.180 nan 0.000 0.587 236 G N 1.525 109.685 108.800 -1.067 0.000 2.404 236 G HA2 -0.253 3.708 3.960 0.002 0.000 0.215 236 G HA3 -0.253 3.708 3.960 0.002 0.000 0.215 236 G C 1.506 176.129 174.900 -0.463 0.000 1.174 236 G CA 2.035 46.538 45.100 -0.995 0.000 0.780 236 G HN 0.292 nan 8.290 nan 0.000 0.537 237 T N 0.896 115.211 114.554 -0.398 0.000 2.821 237 T HA -0.113 4.238 4.350 0.002 0.000 0.267 237 T C 2.340 176.962 174.700 -0.131 0.000 1.046 237 T CA 1.176 63.070 62.100 -0.344 0.000 1.139 237 T CB -0.256 68.297 68.868 -0.525 0.000 0.871 237 T HN 0.225 nan 8.240 nan 0.000 0.454 238 N N 0.554 119.202 118.700 -0.088 0.000 2.120 238 N HA -0.116 4.625 4.740 0.002 0.000 0.188 238 N C 1.567 177.150 175.510 0.121 0.000 1.024 238 N CA 1.162 54.262 53.050 0.084 0.000 0.852 238 N CB -0.445 38.156 38.487 0.190 0.000 1.003 238 N HN 0.476 nan 8.380 nan 0.000 0.424 239 Y N 1.172 121.454 120.300 -0.030 0.000 2.181 239 Y HA -0.054 4.497 4.550 0.002 0.000 0.288 239 Y C 2.155 178.056 175.900 0.002 0.000 1.146 239 Y CA 1.365 59.461 58.100 -0.007 0.000 1.164 239 Y CB -0.447 37.940 38.460 -0.122 0.000 0.982 239 Y HN 0.044 nan 8.280 nan 0.000 0.515 240 L N -0.466 120.721 121.223 -0.059 0.000 2.042 240 L HA -0.261 4.080 4.340 0.002 0.000 0.210 240 L C 2.410 179.271 176.870 -0.015 0.000 1.076 240 L CA 1.554 56.365 54.840 -0.048 0.000 0.749 240 L CB -0.628 41.511 42.059 0.134 0.000 0.893 240 L HN 0.284 nan 8.230 nan 0.000 0.432 241 I N -0.106 120.535 120.570 0.118 0.000 2.113 241 I HA -0.301 3.870 4.170 0.002 0.000 0.238 241 I C 2.851 178.978 176.117 0.017 0.000 1.070 241 I CA 1.348 62.740 61.300 0.152 0.000 1.332 241 I CB -0.529 37.657 38.000 0.310 0.000 1.044 241 I HN 0.193 nan 8.210 nan 0.000 0.402 242 A N 0.023 122.840 122.820 -0.004 0.000 1.908 242 A HA -0.310 4.011 4.320 0.002 0.000 0.218 242 A C 2.230 179.734 177.584 -0.135 0.000 1.181 242 A CA 2.118 54.142 52.037 -0.022 0.000 0.627 242 A CB -0.706 18.312 19.000 0.030 0.000 0.818 242 A HN 0.445 nan 8.150 nan 0.000 0.445 243 Q N -0.444 119.152 119.800 -0.340 0.000 2.124 243 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 243 Q C 1.991 177.872 176.000 -0.199 0.000 0.977 243 Q CA 2.446 58.040 55.803 -0.347 0.000 0.850 243 Q CB -0.815 27.539 28.738 -0.640 0.000 0.901 243 Q HN 0.588 nan 8.270 nan 0.000 0.429 244 T N 0.452 114.897 114.554 -0.181 0.000 2.812 244 T HA -0.001 4.350 4.350 0.002 0.000 0.264 244 T C 1.680 176.256 174.700 -0.208 0.000 1.042 244 T CA 1.090 63.093 62.100 -0.162 0.000 1.140 244 T CB -0.148 68.632 68.868 -0.148 0.000 0.870 244 T HN 0.206 nan 8.240 nan 0.000 0.445 245 L N 0.193 121.284 121.223 -0.219 0.000 2.056 245 L HA 0.206 4.547 4.340 0.002 0.000 0.207 245 L C 1.495 177.966 176.870 -0.664 0.000 1.078 245 L CA 0.873 55.474 54.840 -0.398 0.000 0.749 245 L CB -0.620 41.314 42.059 -0.209 0.000 0.901 245 L HN 0.512 nan 8.230 nan 0.000 0.433 246 G N -2.578 106.045 108.800 -0.294 0.000 2.369 246 G HA2 -0.021 3.940 3.960 0.002 0.000 0.307 246 G HA3 -0.021 3.940 3.960 0.002 0.000 0.307 246 G C -2.601 172.378 174.900 0.131 0.000 1.327 246 G CA -0.590 44.424 45.100 -0.143 0.000 0.963 246 G HN -0.249 nan 8.290 nan 0.000 0.590 247 P HA -0.059 nan 4.420 nan 0.000 0.217 247 P C 1.498 178.899 177.300 0.169 0.000 1.148 247 P CA 1.501 64.692 63.100 0.153 0.000 0.828 247 P CB 0.091 31.867 31.700 0.127 0.000 0.783 248 K N -1.321 119.218 120.400 0.232 0.000 2.459 248 K HA 0.228 4.549 4.320 0.002 0.000 0.193 248 K C 0.665 177.322 176.600 0.095 0.000 1.030 248 K CA -0.073 56.257 56.287 0.071 0.000 1.026 248 K CB 0.176 32.573 32.500 -0.172 0.000 0.809 248 K HN 0.069 nan 8.250 nan 0.000 0.504 249 A N 1.746 124.722 122.820 0.261 0.000 2.276 249 A HA 0.349 4.670 4.320 0.002 0.000 0.316 249 A C -0.534 177.162 177.584 0.187 0.000 1.229 249 A CA -0.433 51.736 52.037 0.220 0.000 0.851 249 A CB 0.604 19.764 19.000 0.266 0.000 1.165 249 A HN 0.104 nan 8.150 nan 0.000 0.513 250 Q N 0.398 120.344 119.800 0.243 0.000 2.605 250 Q HA 0.479 4.820 4.340 0.002 0.000 0.296 250 Q C -1.363 174.797 176.000 0.265 0.000 1.056 250 Q CA -0.830 55.128 55.803 0.260 0.000 0.778 250 Q CB 2.220 31.134 28.738 0.293 0.000 1.497 250 Q HN 0.768 nan 8.270 nan 0.000 0.443 251 C N 1.398 120.794 119.300 0.160 0.000 2.350 251 C HA 0.603 5.064 4.460 0.002 0.000 0.348 251 C C -0.189 174.743 174.990 -0.098 0.000 1.260 251 C CA -0.658 58.431 59.018 0.117 0.000 1.966 251 C CB -0.346 27.514 27.740 0.201 0.000 2.380 251 C HN 0.631 nan 8.230 nan 0.000 0.535 252 L N 3.556 124.700 121.223 -0.131 0.000 2.296 252 L HA 0.672 5.013 4.340 0.002 0.000 0.286 252 L C -0.753 175.903 176.870 -0.356 0.000 1.023 252 L CA -0.109 54.496 54.840 -0.391 0.000 0.812 252 L CB 1.031 42.834 42.059 -0.427 0.000 1.223 252 L HN 0.548 nan 8.230 nan 0.000 0.421 253 V N 4.291 123.941 119.914 -0.440 0.000 2.328 253 V HA 0.295 4.416 4.120 0.002 0.000 0.278 253 V C -0.380 175.568 176.094 -0.244 0.000 1.021 253 V CA -0.587 61.549 62.300 -0.273 0.000 0.838 253 V CB 1.232 32.961 31.823 -0.156 0.000 0.999 253 V HN 0.653 nan 8.190 nan 0.000 0.447 254 D N 4.289 124.479 120.400 -0.350 0.000 2.329 254 D HA 0.303 4.944 4.640 0.002 0.000 0.232 254 D C 1.104 177.317 176.300 -0.145 0.000 1.088 254 D CA -0.374 53.404 54.000 -0.369 0.000 0.835 254 D CB 1.817 42.029 40.800 -0.980 0.000 1.078 254 D HN 0.382 nan 8.370 nan 0.000 0.495 255 L N 2.900 124.143 121.223 0.033 0.000 2.081 255 L HA -0.126 4.215 4.340 0.002 0.000 0.212 255 L C 2.063 179.072 176.870 0.232 0.000 1.080 255 L CA 1.512 56.458 54.840 0.176 0.000 0.754 255 L CB -0.279 41.874 42.059 0.156 0.000 0.893 255 L HN 0.477 nan 8.230 nan 0.000 0.433 256 G N -2.479 106.389 108.800 0.115 0.000 3.262 256 G HA2 -0.030 3.931 3.960 0.002 0.000 0.228 256 G HA3 -0.030 3.931 3.960 0.002 0.000 0.228 256 G C 0.758 175.797 174.900 0.231 0.000 1.197 256 G CA -0.266 44.936 45.100 0.170 0.000 0.819 256 G HN 0.526 nan 8.290 nan 0.000 0.531 257 H N -0.166 118.844 119.070 -0.100 0.000 2.507 257 H HA 0.190 4.747 4.556 0.002 0.000 0.294 257 H C -0.077 175.031 175.328 -0.368 0.000 1.064 257 H CA -0.480 55.394 56.048 -0.289 0.000 1.138 257 H CB 0.436 29.951 29.762 -0.411 0.000 1.515 257 H HN 0.346 nan 8.280 nan 0.000 0.547 258 H N -0.037 119.160 119.070 0.212 0.000 2.670 258 H HA 0.424 4.981 4.556 0.002 0.000 0.361 258 H C 0.049 175.486 175.328 0.182 0.000 1.169 258 H CA -0.831 55.339 56.048 0.203 0.000 1.198 258 H CB 1.671 31.538 29.762 0.176 0.000 1.700 258 H HN 0.233 nan 8.280 nan 0.000 0.542 259 A N 2.571 125.561 122.820 0.283 0.000 2.466 259 A HA 0.191 4.512 4.320 0.002 0.000 0.238 259 A C -2.128 175.565 177.584 0.182 0.000 1.074 259 A CA -0.965 51.199 52.037 0.212 0.000 0.774 259 A CB -0.687 18.405 19.000 0.154 0.000 1.015 259 A HN 0.413 nan 8.150 nan 0.000 0.498 260 P HA 0.029 nan 4.420 nan 0.000 0.263 260 P C 0.047 177.400 177.300 0.088 0.000 1.175 260 P CA 0.735 63.905 63.100 0.115 0.000 0.761 260 P CB 0.191 31.950 31.700 0.099 0.000 0.794 261 N N -1.219 117.523 118.700 0.071 0.000 2.936 261 N HA -0.138 4.603 4.740 0.002 0.000 0.236 261 N C -0.338 175.197 175.510 0.041 0.000 0.930 261 N CA 1.204 54.283 53.050 0.048 0.000 0.966 261 N CB -2.346 36.166 38.487 0.042 0.000 1.090 261 N HN 0.384 nan 8.380 nan 0.000 0.592 262 T N 1.726 116.316 114.554 0.061 0.000 2.946 262 T HA -0.034 4.317 4.350 0.002 0.000 0.311 262 T C 0.786 175.470 174.700 -0.027 0.000 1.063 262 T CA -0.019 62.104 62.100 0.038 0.000 1.139 262 T CB 0.539 69.458 68.868 0.085 0.000 0.994 262 T HN 0.162 nan 8.240 nan 0.000 0.547 263 N N 3.022 121.689 118.700 -0.054 0.000 2.521 263 N HA 0.125 4.866 4.740 0.002 0.000 0.236 263 N C 0.991 176.398 175.510 -0.172 0.000 1.067 263 N CA -0.184 52.810 53.050 -0.092 0.000 0.939 263 N CB 0.073 38.514 38.487 -0.075 0.000 1.201 263 N HN 0.552 nan 8.380 nan 0.000 0.511 264 I N 1.957 122.404 120.570 -0.206 0.000 2.353 264 I HA -0.223 3.948 4.170 0.002 0.000 0.248 264 I C 2.213 178.197 176.117 -0.223 0.000 1.119 264 I CA 0.728 61.842 61.300 -0.309 0.000 1.417 264 I CB -0.008 37.805 38.000 -0.311 0.000 1.078 264 I HN 0.540 nan 8.210 nan 0.000 0.421 265 E N 1.519 121.621 120.200 -0.163 0.000 2.204 265 E HA -0.301 4.050 4.350 0.002 0.000 0.195 265 E C 2.089 178.595 176.600 -0.157 0.000 0.990 265 E CA 1.387 57.704 56.400 -0.139 0.000 0.821 265 E CB -0.638 28.974 29.700 -0.147 0.000 0.750 265 E HN 0.581 nan 8.360 nan 0.000 0.477 266 M N 0.787 120.274 119.600 -0.188 0.000 2.200 266 M HA -0.040 4.441 4.480 0.002 0.000 0.265 266 M C 2.242 178.337 176.300 -0.341 0.000 1.066 266 M CA 1.167 56.342 55.300 -0.209 0.000 1.127 266 M CB -0.028 32.465 32.600 -0.177 0.000 1.379 266 M HN 0.008 nan 8.290 nan 0.000 0.420 267 I N -0.275 120.012 120.570 -0.472 0.000 2.226 267 I HA -0.275 3.896 4.170 0.002 0.000 0.245 267 I C 2.228 178.065 176.117 -0.467 0.000 1.100 267 I CA 1.072 61.897 61.300 -0.791 0.000 1.374 267 I CB -0.480 37.068 38.000 -0.754 0.000 1.057 267 I HN 0.158 nan 8.210 nan 0.000 0.413 268 V N 1.127 120.905 119.914 -0.225 0.000 2.287 268 V HA -0.338 3.783 4.120 0.002 0.000 0.248 268 V C 2.743 178.808 176.094 -0.048 0.000 1.053 268 V CA 2.143 64.409 62.300 -0.057 0.000 1.027 268 V CB -1.066 30.823 31.823 0.109 0.000 0.646 268 V HN 0.518 nan 8.190 nan 0.000 0.447 269 A N -0.269 122.499 122.820 -0.087 0.000 1.908 269 A HA -0.211 4.110 4.320 0.002 0.000 0.218 269 A C 2.363 179.923 177.584 -0.042 0.000 1.181 269 A CA 1.593 53.594 52.037 -0.060 0.000 0.627 269 A CB -0.469 18.482 19.000 -0.082 0.000 0.818 269 A HN 0.422 nan 8.150 nan 0.000 0.445 270 R N -0.469 119.959 120.500 -0.119 0.000 2.081 270 R HA -0.031 4.310 4.340 0.002 0.000 0.235 270 R C 2.081 178.461 176.300 0.133 0.000 1.131 270 R CA 1.246 57.332 56.100 -0.024 0.000 0.960 270 R CB -0.884 29.235 30.300 -0.302 0.000 0.856 270 R HN 0.585 nan 8.270 nan 0.000 0.436 271 L N 0.320 121.561 121.223 0.030 0.000 2.141 271 L HA -0.120 4.221 4.340 0.002 0.000 0.209 271 L C 2.420 179.409 176.870 0.198 0.000 1.094 271 L CA 0.980 55.921 54.840 0.168 0.000 0.763 271 L CB -0.338 41.775 42.059 0.089 0.000 0.908 271 L HN 0.116 nan 8.230 nan 0.000 0.437 272 I N -0.658 120.001 120.570 0.148 0.000 2.202 272 I HA -0.300 3.871 4.170 0.002 0.000 0.242 272 I C 2.683 178.869 176.117 0.115 0.000 1.091 272 I CA 1.162 62.571 61.300 0.182 0.000 1.368 272 I CB -0.300 37.797 38.000 0.160 0.000 1.058 272 I HN 0.364 nan 8.210 nan 0.000 0.410 273 Q N 0.858 120.693 119.800 0.060 0.000 2.152 273 Q HA -0.209 4.132 4.340 0.002 0.000 0.206 273 Q C 1.379 177.232 176.000 -0.245 0.000 0.985 273 Q CA 1.871 57.613 55.803 -0.103 0.000 0.863 273 Q CB 0.036 28.697 28.738 -0.130 0.000 0.904 273 Q HN 0.464 nan 8.270 nan 0.000 0.422 274 F N -0.855 119.144 119.950 0.081 0.000 2.639 274 F HA 0.317 4.846 4.527 0.002 0.000 0.300 274 F C 1.150 177.063 175.800 0.188 0.000 1.109 274 F CA 0.308 58.389 58.000 0.134 0.000 1.335 274 F CB 0.825 39.897 39.000 0.121 0.000 1.014 274 F HN 0.156 nan 8.300 nan 0.000 0.537 275 G N 0.975 109.921 108.800 0.244 0.000 2.283 275 G HA2 -0.322 3.639 3.960 0.002 0.000 0.280 275 G HA3 -0.322 3.639 3.960 0.002 0.000 0.280 275 G C 0.940 175.975 174.900 0.224 0.000 1.029 275 G CA 0.230 45.455 45.100 0.209 0.000 0.840 275 G HN 0.232 nan 8.290 nan 0.000 0.505 276 K N -0.873 119.686 120.400 0.264 0.000 2.564 276 K HA 0.269 4.590 4.320 0.002 0.000 0.205 276 K C 0.488 177.173 176.600 0.141 0.000 1.053 276 K CA -0.577 55.853 56.287 0.238 0.000 1.072 276 K CB 0.636 33.353 32.500 0.361 0.000 0.822 276 K HN 0.387 nan 8.250 nan 0.000 0.497 277 L N 1.142 122.401 121.223 0.061 0.000 2.334 277 L HA 0.283 4.625 4.340 0.002 0.000 0.286 277 L C 1.168 177.896 176.870 -0.237 0.000 1.108 277 L CA 0.200 54.974 54.840 -0.110 0.000 0.875 277 L CB 0.625 42.626 42.059 -0.097 0.000 1.246 277 L HN 0.231 nan 8.230 nan 0.000 0.439 278 G N 2.954 111.582 108.800 -0.287 0.000 2.394 278 G HA2 0.371 4.332 3.960 0.002 0.000 0.214 278 G HA3 0.371 4.332 3.960 0.002 0.000 0.214 278 G C 0.574 174.911 174.900 -0.939 0.000 1.176 278 G CA 0.705 45.521 45.100 -0.474 0.000 0.786 278 G HN 0.958 nan 8.290 nan 0.000 0.533 279 G N -2.026 106.187 108.800 -0.978 0.000 2.341 279 G HA2 0.468 4.429 3.960 0.002 0.000 0.299 279 G HA3 0.468 4.429 3.960 0.002 0.000 0.299 279 G C -1.900 172.434 174.900 -0.944 0.000 1.274 279 G CA -1.005 43.566 45.100 -0.882 0.000 0.853 279 G HN 0.075 nan 8.290 nan 0.000 0.493 280 F N -0.464 119.216 119.950 -0.449 0.000 2.577 280 F HA 0.612 5.140 4.527 0.001 0.000 0.318 280 F C 0.072 175.659 175.800 -0.354 0.000 1.065 280 F CA -0.571 57.101 58.000 -0.547 0.000 0.929 280 F CB 2.616 40.982 39.000 -1.056 0.000 1.237 280 F HN 0.382 nan 8.300 nan 0.000 0.468 281 H N 2.132 121.036 119.070 -0.278 0.000 2.786 281 H HA 0.322 4.879 4.556 0.002 0.000 0.284 281 H C -1.143 174.092 175.328 -0.156 0.000 1.104 281 H CA -0.723 55.231 56.048 -0.156 0.000 1.339 281 H CB 0.811 30.474 29.762 -0.165 0.000 1.427 281 H HN 0.325 nan 8.280 nan 0.000 0.497 282 F N 3.076 123.143 119.950 0.195 0.000 2.399 282 F HA 0.150 4.678 4.527 0.002 0.000 0.342 282 F C 0.635 176.480 175.800 0.076 0.000 1.106 282 F CA -0.093 57.982 58.000 0.125 0.000 1.196 282 F CB 0.872 39.949 39.000 0.128 0.000 1.163 282 F HN 0.709 nan 8.300 nan 0.000 0.547 283 N N -0.707 118.166 118.700 0.289 0.000 3.856 283 N HA 0.269 5.010 4.740 0.002 0.000 0.237 283 N C -2.229 173.373 175.510 0.153 0.000 1.351 283 N CA -0.986 52.166 53.050 0.170 0.000 0.805 283 N CB 0.825 39.373 38.487 0.102 0.000 1.487 283 N HN 0.310 nan 8.380 nan 0.000 0.431 284 D N -1.514 118.955 120.400 0.116 0.000 2.493 284 D HA 0.834 5.475 4.640 0.002 0.000 0.239 284 D C -1.138 175.216 176.300 0.090 0.000 1.049 284 D CA -0.028 54.034 54.000 0.103 0.000 1.008 284 D CB 2.051 42.906 40.800 0.092 0.000 1.398 284 D HN 0.832 nan 8.370 nan 0.000 0.513 285 S N -0.420 115.325 115.700 0.076 0.000 2.627 285 S HA 0.379 4.850 4.470 0.002 0.000 0.268 285 S C -0.100 174.502 174.600 0.003 0.000 1.130 285 S CA -0.789 57.452 58.200 0.068 0.000 0.819 285 S CB 2.333 65.592 63.200 0.098 0.000 1.100 285 S HN 0.473 nan 8.310 nan 0.000 0.465 286 K N -1.030 119.326 120.400 -0.073 0.000 2.550 286 K HA 0.331 4.652 4.320 0.002 0.000 0.205 286 K C 0.149 176.466 176.600 -0.472 0.000 1.429 286 K CA 0.000 56.088 56.287 -0.331 0.000 0.997 286 K CB 0.184 32.344 32.500 -0.567 0.000 1.328 286 K HN 0.662 nan 8.250 nan 0.000 0.546 287 Y N -0.637 119.726 120.300 0.105 0.000 2.569 287 Y HA 0.398 4.949 4.550 0.002 0.000 0.278 287 Y C 1.476 177.472 175.900 0.161 0.000 1.130 287 Y CA 0.353 58.524 58.100 0.119 0.000 1.280 287 Y CB 0.322 38.848 38.460 0.109 0.000 1.379 287 Y HN 0.103 nan 8.280 nan 0.000 0.508 288 G N -1.020 107.978 108.800 0.329 0.000 3.253 288 G HA2 0.163 4.124 3.960 0.002 0.000 0.175 288 G HA3 0.163 4.124 3.960 0.002 0.000 0.175 288 G C -1.259 173.736 174.900 0.158 0.000 1.098 288 G CA -0.262 45.006 45.100 0.281 0.000 0.790 288 G HN -0.049 nan 8.290 nan 0.000 0.648 289 D N 0.763 121.198 120.400 0.057 0.000 2.713 289 D HA 0.233 4.874 4.640 0.002 0.000 0.229 289 D C 0.523 176.864 176.300 0.069 0.000 1.136 289 D CA -0.343 53.681 54.000 0.041 0.000 1.010 289 D CB -0.006 40.740 40.800 -0.091 0.000 1.084 289 D HN 0.141 nan 8.370 nan 0.000 0.495 290 D N 0.874 121.341 120.400 0.112 0.000 2.263 290 D HA -0.135 4.506 4.640 0.002 0.000 0.208 290 D C 0.296 176.644 176.300 0.080 0.000 0.971 290 D CA 0.487 54.559 54.000 0.120 0.000 0.867 290 D CB -0.005 40.890 40.800 0.158 0.000 0.929 290 D HN 0.408 nan 8.370 nan 0.000 0.492 291 D N -0.082 120.356 120.400 0.064 0.000 2.708 291 D HA -0.180 4.461 4.640 0.002 0.000 0.236 291 D C -0.023 176.285 176.300 0.013 0.000 1.146 291 D CA 0.389 54.408 54.000 0.032 0.000 0.662 291 D CB -1.240 39.566 40.800 0.009 0.000 1.059 291 D HN 0.328 nan 8.370 nan 0.000 0.428 292 L N 0.066 121.321 121.223 0.053 0.000 2.439 292 L HA 0.228 4.569 4.340 0.002 0.000 0.259 292 L C 0.943 177.861 176.870 0.080 0.000 1.129 292 L CA -0.711 54.168 54.840 0.064 0.000 0.803 292 L CB 0.443 42.554 42.059 0.086 0.000 1.161 292 L HN -0.198 nan 8.230 nan 0.000 0.462 293 D N 1.454 121.918 120.400 0.107 0.000 2.531 293 D HA 0.164 4.805 4.640 0.002 0.000 0.239 293 D C 0.192 176.551 176.300 0.099 0.000 1.144 293 D CA 0.327 54.401 54.000 0.124 0.000 0.869 293 D CB 0.588 41.457 40.800 0.116 0.000 1.160 293 D HN 0.588 nan 8.370 nan 0.000 0.484 294 A N 2.380 125.261 122.820 0.102 0.000 2.567 294 A HA 0.413 4.734 4.320 0.002 0.000 0.240 294 A C 1.707 179.331 177.584 0.066 0.000 1.053 294 A CA 0.481 52.575 52.037 0.096 0.000 0.755 294 A CB -0.340 18.709 19.000 0.082 0.000 0.978 294 A HN 1.010 nan 8.150 nan 0.000 0.507 295 G N 1.058 109.905 108.800 0.078 0.000 2.189 295 G HA2 -0.091 3.870 3.960 0.002 0.000 0.267 295 G HA3 -0.091 3.870 3.960 0.002 0.000 0.267 295 G C 1.152 176.094 174.900 0.070 0.000 0.975 295 G CA 1.183 46.329 45.100 0.075 0.000 0.644 295 G HN 2.086 nan 8.290 nan 0.000 0.537 296 A N -0.545 122.314 122.820 0.065 0.000 2.119 296 A HA 0.443 4.764 4.320 0.002 0.000 0.217 296 A C 2.164 179.783 177.584 0.057 0.000 1.153 296 A CA 1.829 53.901 52.037 0.058 0.000 0.692 296 A CB -0.151 18.886 19.000 0.062 0.000 0.799 296 A HN 0.538 nan 8.150 nan 0.000 0.458 297 I N -1.690 118.916 120.570 0.060 0.000 3.443 297 I HA 0.153 4.324 4.170 0.002 0.000 0.277 297 I C 0.268 176.416 176.117 0.052 0.000 1.169 297 I CA 0.731 62.059 61.300 0.047 0.000 1.419 297 I CB -0.608 37.412 38.000 0.032 0.000 1.331 297 I HN 0.215 nan 8.210 nan 0.000 0.458 298 E N 2.425 122.666 120.200 0.069 0.000 3.108 298 E HA 0.191 4.542 4.350 0.002 0.000 0.228 298 E C -1.809 174.864 176.600 0.122 0.000 1.176 298 E CA -1.389 55.062 56.400 0.086 0.000 0.881 298 E CB 1.772 31.511 29.700 0.065 0.000 1.354 298 E HN 0.114 nan 8.360 nan 0.000 0.400 299 P HA -0.214 nan 4.420 nan 0.000 0.218 299 P C 1.211 178.689 177.300 0.296 0.000 1.149 299 P CA 0.997 64.234 63.100 0.228 0.000 0.817 299 P CB 0.241 32.093 31.700 0.253 0.000 0.785 300 Y N 1.793 122.095 120.300 0.003 0.000 2.242 300 Y HA -0.109 4.442 4.550 0.001 0.000 0.291 300 Y C 2.890 178.754 175.900 -0.059 0.000 1.137 300 Y CA 1.205 59.112 58.100 -0.321 0.000 1.181 300 Y CB -0.845 37.326 38.460 -0.482 0.000 0.989 300 Y HN -0.212 nan 8.280 nan 0.000 0.527 301 R N -0.368 120.131 120.500 -0.001 0.000 2.096 301 R HA -0.185 4.156 4.340 0.002 0.000 0.235 301 R C 2.148 178.433 176.300 -0.024 0.000 1.127 301 R CA 1.660 57.724 56.100 -0.059 0.000 0.968 301 R CB -0.618 29.685 30.300 0.005 0.000 0.861 301 R HN 0.412 nan 8.270 nan 0.000 0.440 302 L N 0.398 121.666 121.223 0.074 0.000 2.046 302 L HA -0.104 4.237 4.340 0.002 0.000 0.208 302 L C 1.982 178.957 176.870 0.176 0.000 1.077 302 L CA 1.644 56.561 54.840 0.129 0.000 0.747 302 L CB -0.715 41.432 42.059 0.147 0.000 0.896 302 L HN 0.261 nan 8.230 nan 0.000 0.432 303 F N -0.451 119.510 119.950 0.018 0.000 2.134 303 F HA -0.188 4.340 4.527 0.002 0.000 0.299 303 F C 1.988 177.739 175.800 -0.082 0.000 1.097 303 F CA 1.661 59.673 58.000 0.020 0.000 1.264 303 F CB -0.327 38.705 39.000 0.054 0.000 1.001 303 F HN 0.036 nan 8.300 nan 0.000 0.479 304 L N -0.469 120.543 121.223 -0.352 0.000 2.131 304 L HA -0.193 4.148 4.340 0.002 0.000 0.210 304 L C 2.352 179.024 176.870 -0.330 0.000 1.092 304 L CA 0.788 55.350 54.840 -0.463 0.000 0.759 304 L CB -0.804 41.014 42.059 -0.400 0.000 0.903 304 L HN 0.082 nan 8.230 nan 0.000 0.435 305 V N -0.807 118.973 119.914 -0.224 0.000 2.358 305 V HA -0.252 3.869 4.120 0.002 0.000 0.246 305 V C 2.176 178.094 176.094 -0.294 0.000 1.047 305 V CA 1.732 63.900 62.300 -0.220 0.000 1.035 305 V CB -0.514 31.182 31.823 -0.212 0.000 0.658 305 V HN 0.222 nan 8.190 nan 0.000 0.452 306 F N 0.911 120.714 119.950 -0.244 0.000 2.365 306 F HA -0.105 4.423 4.527 0.002 0.000 0.300 306 F C 2.250 177.892 175.800 -0.263 0.000 1.090 306 F CA 1.608 59.485 58.000 -0.206 0.000 1.408 306 F CB -0.534 38.337 39.000 -0.216 0.000 1.060 306 F HN 0.246 nan 8.300 nan 0.000 0.534 307 N N 0.263 118.764 118.700 -0.332 0.000 2.188 307 N HA -0.173 4.568 4.740 0.002 0.000 0.184 307 N C 1.735 177.130 175.510 -0.191 0.000 1.018 307 N CA 1.394 54.220 53.050 -0.374 0.000 0.858 307 N CB -0.082 38.059 38.487 -0.577 0.000 0.989 307 N HN 0.066 nan 8.380 nan 0.000 0.426 308 E N 0.337 120.438 120.200 -0.165 0.000 2.072 308 E HA -0.081 4.270 4.350 0.002 0.000 0.191 308 E C 2.104 178.662 176.600 -0.070 0.000 0.985 308 E CA 0.566 56.902 56.400 -0.106 0.000 0.801 308 E CB -0.304 29.349 29.700 -0.079 0.000 0.750 308 E HN 0.478 nan 8.360 nan 0.000 0.452 309 L N 0.359 121.580 121.223 -0.004 0.000 2.046 309 L HA -0.146 4.195 4.340 0.002 0.000 0.208 309 L C 2.529 179.435 176.870 0.061 0.000 1.077 309 L CA 0.801 55.714 54.840 0.121 0.000 0.747 309 L CB -0.543 41.663 42.059 0.244 0.000 0.896 309 L HN -0.020 nan 8.230 nan 0.000 0.432 310 V N -0.120 119.844 119.914 0.083 0.000 2.427 310 V HA -0.287 3.834 4.120 0.002 0.000 0.248 310 V C 2.334 178.405 176.094 -0.040 0.000 1.051 310 V CA 1.981 64.320 62.300 0.064 0.000 1.048 310 V CB -0.564 31.274 31.823 0.025 0.000 0.666 310 V HN 0.575 nan 8.190 nan 0.000 0.456 311 D N 0.684 121.034 120.400 -0.083 0.000 2.117 311 D HA -0.186 4.455 4.640 0.002 0.000 0.197 311 D C 2.126 178.334 176.300 -0.153 0.000 0.987 311 D CA 1.699 55.638 54.000 -0.102 0.000 0.829 311 D CB 0.234 40.974 40.800 -0.101 0.000 0.961 311 D HN 0.402 nan 8.370 nan 0.000 0.460 312 A N 1.041 123.709 122.820 -0.252 0.000 1.933 312 A HA -0.192 4.129 4.320 0.002 0.000 0.218 312 A C 2.174 179.518 177.584 -0.400 0.000 1.175 312 A CA 1.725 53.509 52.037 -0.420 0.000 0.628 312 A CB -0.631 17.885 19.000 -0.806 0.000 0.814 312 A HN 0.462 nan 8.150 nan 0.000 0.444 313 E N 0.050 120.065 120.200 -0.307 0.000 2.047 313 E HA -0.123 4.228 4.350 0.002 0.000 0.191 313 E C 2.129 178.697 176.600 -0.053 0.000 0.987 313 E CA 1.063 57.395 56.400 -0.112 0.000 0.799 313 E CB -0.303 29.439 29.700 0.072 0.000 0.752 313 E HN 0.488 nan 8.360 nan 0.000 0.449 314 A N 1.893 124.683 122.820 -0.049 0.000 1.978 314 A HA -0.198 4.123 4.320 0.002 0.000 0.220 314 A C 1.926 179.485 177.584 -0.042 0.000 1.170 314 A CA 1.674 53.692 52.037 -0.032 0.000 0.636 314 A CB -0.569 18.410 19.000 -0.036 0.000 0.810 314 A HN 0.397 nan 8.150 nan 0.000 0.448 315 R N -0.480 119.978 120.500 -0.071 0.000 3.039 315 R HA 0.409 4.750 4.340 0.002 0.000 0.336 315 R C 0.541 176.802 176.300 -0.065 0.000 1.258 315 R CA 0.028 56.090 56.100 -0.064 0.000 1.125 315 R CB -1.014 29.242 30.300 -0.073 0.000 1.427 315 R HN 0.377 nan 8.270 nan 0.000 0.588 316 G N 1.232 110.003 108.800 -0.049 0.000 2.580 316 G HA2 -0.232 3.729 3.960 0.002 0.000 0.289 316 G HA3 -0.232 3.729 3.960 0.002 0.000 0.289 316 G C -0.285 174.591 174.900 -0.040 0.000 0.118 316 G CA 0.529 45.610 45.100 -0.032 0.000 1.158 316 G HN 0.383 nan 8.290 nan 0.000 0.544 317 V N 4.253 124.137 119.914 -0.050 0.000 2.680 317 V HA 0.675 4.796 4.120 0.002 0.000 0.309 317 V C 0.965 177.089 176.094 0.050 0.000 1.052 317 V CA -0.694 61.592 62.300 -0.024 0.000 0.908 317 V CB 1.563 33.333 31.823 -0.088 0.000 1.001 317 V HN 1.205 nan 8.190 nan 0.000 0.431 318 K N 4.744 125.176 120.400 0.054 0.000 4.321 318 K HA -0.170 4.151 4.320 0.002 0.000 0.255 318 K C 0.836 177.488 176.600 0.087 0.000 0.855 318 K CA 0.996 57.326 56.287 0.072 0.000 0.904 318 K CB -1.874 30.672 32.500 0.077 0.000 1.921 318 K HN 1.871 nan 8.250 nan 0.000 0.419 319 G N 2.889 111.727 108.800 0.062 0.000 2.439 319 G HA2 -0.356 3.605 3.960 0.002 0.000 0.305 319 G HA3 -0.356 3.605 3.960 0.002 0.000 0.305 319 G C -0.001 174.855 174.900 -0.073 0.000 0.966 319 G CA 0.373 45.500 45.100 0.044 0.000 0.890 319 G HN 0.813 nan 8.290 nan 0.000 0.513 320 F N 1.816 121.626 119.950 -0.234 0.000 2.477 320 F HA 0.201 4.729 4.527 0.002 0.000 0.392 320 F C 0.606 176.136 175.800 -0.450 0.000 1.028 320 F CA 0.356 58.222 58.000 -0.223 0.000 1.069 320 F CB 0.238 39.159 39.000 -0.133 0.000 0.970 320 F HN 0.303 nan 8.300 nan 0.000 0.540 321 H N 6.640 125.490 119.070 -0.367 0.000 2.600 321 H HA 0.202 4.759 4.556 0.002 0.000 0.224 321 H C -2.279 172.796 175.328 -0.423 0.000 1.413 321 H CA -1.292 54.578 56.048 -0.298 0.000 1.401 321 H CB 0.171 29.876 29.762 -0.094 0.000 1.772 321 H HN 0.485 nan 8.280 nan 0.000 0.528 322 P HA 0.207 nan 4.420 nan 0.000 0.269 322 P C -0.018 176.960 177.300 -0.537 0.000 1.209 322 P CA -0.375 62.391 63.100 -0.557 0.000 0.776 322 P CB 1.292 32.635 31.700 -0.594 0.000 0.876 323 A N 2.972 125.527 122.820 -0.441 0.000 2.354 323 A HA 0.259 4.580 4.320 0.002 0.000 0.281 323 A C -0.285 177.147 177.584 -0.253 0.000 1.174 323 A CA -0.367 51.494 52.037 -0.293 0.000 0.828 323 A CB -0.573 18.344 19.000 -0.139 0.000 1.099 323 A HN 0.651 nan 8.150 nan 0.000 0.516 324 H N 1.705 120.840 119.070 0.109 0.000 2.552 324 H HA 0.591 5.148 4.556 0.002 0.000 0.311 324 H C -0.173 175.304 175.328 0.249 0.000 1.071 324 H CA -0.008 56.215 56.048 0.291 0.000 1.307 324 H CB 1.148 31.138 29.762 0.379 0.000 1.416 324 H HN 0.688 nan 8.280 nan 0.000 0.464 325 M N 2.926 122.765 119.600 0.399 0.000 2.531 325 M HA 0.416 4.897 4.480 0.002 0.000 0.286 325 M C -0.993 175.485 176.300 0.297 0.000 1.232 325 M CA -0.601 54.868 55.300 0.282 0.000 0.877 325 M CB 2.800 35.539 32.600 0.233 0.000 1.726 325 M HN 0.379 nan 8.290 nan 0.000 0.463 326 I N 1.162 121.828 120.570 0.159 0.000 2.392 326 I HA 0.308 4.479 4.170 0.002 0.000 0.295 326 I C -0.755 175.313 176.117 -0.081 0.000 0.985 326 I CA -0.190 61.183 61.300 0.121 0.000 1.221 326 I CB 1.289 39.340 38.000 0.086 0.000 1.366 326 I HN 0.571 nan 8.210 nan 0.000 0.467 327 D N 6.575 126.938 120.400 -0.062 0.000 2.375 327 D HA 0.356 4.997 4.640 0.002 0.000 0.259 327 D C -0.991 175.311 176.300 0.003 0.000 1.235 327 D CA -0.214 53.734 54.000 -0.087 0.000 0.924 327 D CB 0.796 41.448 40.800 -0.246 0.000 1.143 327 D HN 0.480 nan 8.370 nan 0.000 0.529 328 Q N 1.458 121.231 119.800 -0.046 0.000 2.495 328 Q HA 0.637 4.978 4.340 0.002 0.000 0.287 328 Q C -0.849 174.985 176.000 -0.278 0.000 1.078 328 Q CA -0.988 54.736 55.803 -0.131 0.000 0.793 328 Q CB 2.860 31.514 28.738 -0.140 0.000 1.459 328 Q HN 0.318 nan 8.270 nan 0.000 0.422 329 L N 1.367 122.370 121.223 -0.366 0.000 2.385 329 L HA 0.507 4.848 4.340 0.002 0.000 0.273 329 L C -1.293 175.285 176.870 -0.487 0.000 0.990 329 L CA -0.724 53.930 54.840 -0.310 0.000 0.821 329 L CB 1.620 43.646 42.059 -0.055 0.000 1.279 329 L HN 0.657 nan 8.230 nan 0.000 0.412 330 H N 2.284 121.395 119.070 0.067 0.000 2.673 330 H HA 0.306 4.863 4.556 0.002 0.000 0.293 330 H C 0.054 175.432 175.328 0.084 0.000 1.065 330 H CA -0.644 55.442 56.048 0.064 0.000 1.236 330 H CB 0.705 30.492 29.762 0.041 0.000 1.389 330 H HN 0.424 nan 8.280 nan 0.000 0.481 331 N N 1.949 120.744 118.700 0.158 0.000 2.388 331 N HA -0.035 4.706 4.740 0.002 0.000 0.176 331 N C 0.892 176.508 175.510 0.177 0.000 1.062 331 N CA 0.608 53.763 53.050 0.174 0.000 0.895 331 N CB 1.085 39.677 38.487 0.175 0.000 1.018 331 N HN 0.481 nan 8.380 nan 0.000 0.456 332 V N -2.158 117.842 119.914 0.143 0.000 3.111 332 V HA 0.440 4.561 4.120 0.002 0.000 0.343 332 V C 0.026 176.172 176.094 0.087 0.000 1.417 332 V CA -0.274 62.085 62.300 0.098 0.000 1.142 332 V CB -0.141 31.720 31.823 0.064 0.000 1.114 332 V HN 0.146 nan 8.190 nan 0.000 0.520 333 T N -3.792 110.827 114.554 0.109 0.000 2.787 333 T HA 0.461 4.812 4.350 0.002 0.000 0.297 333 T C -1.257 173.484 174.700 0.068 0.000 1.221 333 T CA -0.314 61.833 62.100 0.078 0.000 1.006 333 T CB 2.096 71.004 68.868 0.065 0.000 1.328 333 T HN 0.163 nan 8.240 nan 0.000 0.509 334 D N 1.392 121.816 120.400 0.040 0.000 2.358 334 D HA 0.245 4.886 4.640 0.002 0.000 0.258 334 D C -1.491 174.759 176.300 -0.084 0.000 1.223 334 D CA -1.910 52.111 54.000 0.035 0.000 0.886 334 D CB 1.377 42.235 40.800 0.096 0.000 1.120 334 D HN 0.127 nan 8.370 nan 0.000 0.482 335 P HA -0.168 nan 4.420 nan 0.000 0.216 335 P C 1.586 178.654 177.300 -0.387 0.000 1.154 335 P CA 1.139 64.076 63.100 -0.272 0.000 0.865 335 P CB 0.234 31.918 31.700 -0.027 0.000 0.789 336 I N -0.794 119.621 120.570 -0.259 0.000 2.315 336 I HA -0.205 3.966 4.170 0.002 0.000 0.248 336 I C 2.245 178.074 176.117 -0.480 0.000 1.117 336 I CA 1.441 62.521 61.300 -0.366 0.000 1.404 336 I CB -0.612 37.136 38.000 -0.421 0.000 1.071 336 I HN 0.016 nan 8.210 nan 0.000 0.419 337 E N 0.421 120.347 120.200 -0.457 0.000 2.072 337 E HA -0.145 4.206 4.350 0.002 0.000 0.191 337 E C 2.351 178.809 176.600 -0.237 0.000 0.985 337 E CA 1.301 57.497 56.400 -0.340 0.000 0.801 337 E CB -0.051 29.546 29.700 -0.171 0.000 0.750 337 E HN 0.316 nan 8.360 nan 0.000 0.452 338 S N 0.994 116.532 115.700 -0.270 0.000 2.368 338 S HA -0.078 4.393 4.470 0.002 0.000 0.224 338 S C 2.010 176.486 174.600 -0.206 0.000 1.029 338 S CA 0.704 58.773 58.200 -0.220 0.000 0.988 338 S CB -0.116 62.926 63.200 -0.264 0.000 0.838 338 S HN 0.174 nan 8.310 nan 0.000 0.462 339 L N 0.835 121.865 121.223 -0.323 0.000 2.141 339 L HA -0.077 4.264 4.340 0.002 0.000 0.209 339 L C 2.105 178.903 176.870 -0.120 0.000 1.094 339 L CA 0.939 55.677 54.840 -0.169 0.000 0.763 339 L CB -0.479 41.469 42.059 -0.184 0.000 0.908 339 L HN 0.321 nan 8.230 nan 0.000 0.437 340 I N -0.075 120.397 120.570 -0.163 0.000 2.142 340 I HA -0.295 3.876 4.170 0.002 0.000 0.240 340 I C 2.075 178.145 176.117 -0.078 0.000 1.078 340 I CA 1.266 62.491 61.300 -0.124 0.000 1.343 340 I CB -0.337 37.566 38.000 -0.162 0.000 1.046 340 I HN 0.327 nan 8.210 nan 0.000 0.405 341 N N 0.366 119.021 118.700 -0.076 0.000 2.309 341 N HA -0.097 4.644 4.740 0.002 0.000 0.182 341 N C 1.944 177.435 175.510 -0.031 0.000 1.018 341 N CA 0.998 54.020 53.050 -0.046 0.000 0.876 341 N CB -0.179 38.287 38.487 -0.036 0.000 0.972 341 N HN 0.193 nan 8.380 nan 0.000 0.434 342 S N 0.449 116.138 115.700 -0.019 0.000 2.371 342 S HA 0.033 4.505 4.470 0.002 0.000 0.224 342 S C 2.044 176.635 174.600 -0.014 0.000 1.029 342 S CA 0.885 59.089 58.200 0.007 0.000 0.978 342 S CB -0.166 63.068 63.200 0.057 0.000 0.833 342 S HN 0.474 nan 8.310 nan 0.000 0.466 343 A N 2.188 125.000 122.820 -0.013 0.000 1.930 343 A HA -0.123 4.198 4.320 0.002 0.000 0.217 343 A C 1.836 179.398 177.584 -0.037 0.000 1.175 343 A CA 1.482 53.517 52.037 -0.004 0.000 0.627 343 A CB -0.770 18.238 19.000 0.013 0.000 0.815 343 A HN 0.606 nan 8.150 nan 0.000 0.443 344 N N -0.566 118.107 118.700 -0.045 0.000 2.084 344 N HA -0.148 4.593 4.740 0.002 0.000 0.190 344 N C 1.638 177.088 175.510 -0.100 0.000 1.030 344 N CA 1.107 54.120 53.050 -0.061 0.000 0.849 344 N CB -0.123 38.335 38.487 -0.048 0.000 1.012 344 N HN 0.354 nan 8.380 nan 0.000 0.423 345 E N 1.168 121.314 120.200 -0.091 0.000 2.077 345 E HA -0.131 4.220 4.350 0.002 0.000 0.193 345 E C 2.048 178.527 176.600 -0.201 0.000 0.989 345 E CA 0.726 57.062 56.400 -0.106 0.000 0.800 345 E CB -0.188 29.479 29.700 -0.054 0.000 0.746 345 E HN 0.473 nan 8.360 nan 0.000 0.452 346 I N 0.412 120.832 120.570 -0.250 0.000 2.226 346 I HA -0.256 3.915 4.170 0.002 0.000 0.245 346 I C 2.590 178.278 176.117 -0.715 0.000 1.100 346 I CA 1.011 62.031 61.300 -0.468 0.000 1.374 346 I CB -0.223 37.557 38.000 -0.367 0.000 1.057 346 I HN -0.007 nan 8.210 nan 0.000 0.413 347 R N 0.214 120.440 120.500 -0.456 0.000 2.115 347 R HA -0.127 4.214 4.340 0.002 0.000 0.230 347 R C 2.445 178.522 176.300 -0.372 0.000 1.111 347 R CA 0.907 56.736 56.100 -0.453 0.000 0.976 347 R CB -0.256 29.933 30.300 -0.186 0.000 0.870 347 R HN 0.319 nan 8.270 nan 0.000 0.445 348 R N 0.532 120.862 120.500 -0.284 0.000 2.073 348 R HA -0.116 4.225 4.340 0.002 0.000 0.234 348 R C 2.090 178.258 176.300 -0.221 0.000 1.134 348 R CA 1.622 57.599 56.100 -0.206 0.000 0.952 348 R CB -0.207 30.007 30.300 -0.143 0.000 0.850 348 R HN 0.185 nan 8.270 nan 0.000 0.433 349 A N -0.047 122.599 122.820 -0.290 0.000 1.930 349 A HA -0.209 4.112 4.320 0.002 0.000 0.217 349 A C 1.978 179.326 177.584 -0.394 0.000 1.175 349 A CA 1.254 53.178 52.037 -0.188 0.000 0.627 349 A CB -0.786 18.112 19.000 -0.169 0.000 0.815 349 A HN 0.618 nan 8.150 nan 0.000 0.443 350 Y N 0.718 120.373 120.300 -1.076 0.000 2.133 350 Y HA -0.056 4.495 4.550 0.002 0.000 0.287 350 Y C 2.626 178.270 175.900 -0.428 0.000 1.134 350 Y CA 1.197 58.693 58.100 -1.006 0.000 1.133 350 Y CB -0.760 36.798 38.460 -1.502 0.000 0.987 350 Y HN 0.287 nan 8.280 nan 0.000 0.502 351 A N 0.325 122.857 122.820 -0.480 0.000 1.908 351 A HA -0.266 4.055 4.320 0.002 0.000 0.218 351 A C 2.120 179.562 177.584 -0.238 0.000 1.181 351 A CA 2.069 53.878 52.037 -0.381 0.000 0.627 351 A CB -0.791 18.081 19.000 -0.214 0.000 0.818 351 A HN 0.700 nan 8.150 nan 0.000 0.445 352 Q N -0.806 118.930 119.800 -0.107 0.000 2.119 352 Q HA -0.046 4.295 4.340 0.002 0.000 0.201 352 Q C 2.393 178.533 176.000 0.233 0.000 0.972 352 Q CA 1.226 57.066 55.803 0.062 0.000 0.847 352 Q CB -0.374 28.439 28.738 0.125 0.000 0.903 352 Q HN 0.688 nan 8.270 nan 0.000 0.433 353 A N 0.873 123.787 122.820 0.158 0.000 1.972 353 A HA -0.137 4.184 4.320 0.002 0.000 0.219 353 A C 2.000 179.539 177.584 -0.074 0.000 1.169 353 A CA 0.988 53.034 52.037 0.015 0.000 0.635 353 A CB -0.560 18.353 19.000 -0.146 0.000 0.810 353 A HN 0.293 nan 8.150 nan 0.000 0.446 354 L N -0.697 120.398 121.223 -0.215 0.000 2.275 354 L HA -0.081 4.260 4.340 0.002 0.000 0.215 354 L C 2.015 178.823 176.870 -0.104 0.000 1.119 354 L CA 0.563 55.270 54.840 -0.220 0.000 0.790 354 L CB -0.354 41.484 42.059 -0.368 0.000 0.919 354 L HN 0.375 nan 8.230 nan 0.000 0.443 355 L N -0.843 120.346 121.223 -0.056 0.000 2.492 355 L HA 0.024 4.365 4.340 0.002 0.000 0.223 355 L C 0.760 177.642 176.870 0.020 0.000 1.132 355 L CA -0.262 54.564 54.840 -0.024 0.000 0.850 355 L CB -0.141 41.902 42.059 -0.027 0.000 0.966 355 L HN -0.044 nan 8.230 nan 0.000 0.454 356 V N 1.175 121.124 119.914 0.058 0.000 2.599 356 V HA -0.103 4.018 4.120 0.002 0.000 0.300 356 V C 0.470 176.590 176.094 0.042 0.000 1.034 356 V CA 0.029 62.379 62.300 0.084 0.000 1.115 356 V CB 0.696 32.584 31.823 0.108 0.000 0.934 356 V HN 0.136 nan 8.190 nan 0.000 0.485 357 D N 5.508 125.939 120.400 0.051 0.000 2.416 357 D HA 0.072 4.713 4.640 0.002 0.000 0.240 357 D C 1.355 177.672 176.300 0.028 0.000 1.250 357 D CA -0.263 53.756 54.000 0.032 0.000 0.967 357 D CB 0.512 41.337 40.800 0.042 0.000 1.059 357 D HN 0.351 nan 8.370 nan 0.000 0.512 358 R N 2.918 123.423 120.500 0.008 0.000 2.096 358 R HA -0.124 4.217 4.340 0.002 0.000 0.235 358 R C 1.811 178.101 176.300 -0.016 0.000 1.127 358 R CA 1.204 57.302 56.100 -0.003 0.000 0.968 358 R CB -0.865 29.426 30.300 -0.016 0.000 0.861 358 R HN 0.484 nan 8.270 nan 0.000 0.440 359 A N 1.306 124.110 122.820 -0.028 0.000 1.877 359 A HA -0.060 4.261 4.320 0.002 0.000 0.216 359 A C 2.427 179.958 177.584 -0.088 0.000 1.186 359 A CA 1.871 53.877 52.037 -0.052 0.000 0.620 359 A CB -0.593 18.378 19.000 -0.049 0.000 0.822 359 A HN 0.346 nan 8.150 nan 0.000 0.443 360 A N -0.572 122.201 122.820 -0.079 0.000 1.898 360 A HA -0.000 4.321 4.320 0.002 0.000 0.216 360 A C 2.134 179.638 177.584 -0.133 0.000 1.181 360 A CA 1.696 53.634 52.037 -0.164 0.000 0.620 360 A CB -0.669 18.323 19.000 -0.014 0.000 0.819 360 A HN 0.666 nan 8.150 nan 0.000 0.442 361 L N 0.079 121.331 121.223 0.049 0.000 1.989 361 L HA -0.155 4.186 4.340 0.002 0.000 0.211 361 L C 2.627 179.529 176.870 0.053 0.000 1.071 361 L CA 2.726 57.642 54.840 0.128 0.000 0.749 361 L CB -0.943 41.170 42.059 0.091 0.000 0.890 361 L HN 0.374 nan 8.230 nan 0.000 0.431 362 S N -0.603 115.091 115.700 -0.011 0.000 2.365 362 S HA -0.182 4.289 4.470 0.002 0.000 0.225 362 S C 2.091 176.660 174.600 -0.052 0.000 1.039 362 S CA 1.505 59.689 58.200 -0.027 0.000 1.033 362 S CB -1.039 62.136 63.200 -0.041 0.000 0.887 362 S HN 0.689 nan 8.310 nan 0.000 0.447 363 G N -0.498 108.220 108.800 -0.137 0.000 2.446 363 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 363 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 363 G C 1.152 175.965 174.900 -0.146 0.000 1.168 363 G CA 1.066 46.046 45.100 -0.200 0.000 0.771 363 G HN 0.616 nan 8.290 nan 0.000 0.551 364 Y N 0.933 121.233 120.300 -0.001 0.000 2.352 364 Y HA -0.015 4.536 4.550 0.002 0.000 0.292 364 Y C 3.077 178.977 175.900 0.001 0.000 1.136 364 Y CA 1.050 59.151 58.100 0.002 0.000 1.227 364 Y CB -0.367 38.096 38.460 0.006 0.000 0.991 364 Y HN 0.307 nan 8.280 nan 0.000 0.545 365 Q N -0.219 119.660 119.800 0.131 0.000 2.049 365 Q HA -0.142 4.199 4.340 0.002 0.000 0.198 365 Q C 1.929 177.956 176.000 0.045 0.000 0.971 365 Q CA 1.206 57.053 55.803 0.074 0.000 0.833 365 Q CB -0.073 28.692 28.738 0.045 0.000 0.896 365 Q HN 0.372 nan 8.270 nan 0.000 0.434 366 E N 0.882 121.096 120.200 0.024 0.000 2.204 366 E HA -0.151 4.200 4.350 0.002 0.000 0.194 366 E C 1.260 177.873 176.600 0.020 0.000 0.989 366 E CA 0.783 57.189 56.400 0.011 0.000 0.824 366 E CB -0.075 29.620 29.700 -0.008 0.000 0.756 366 E HN 0.315 nan 8.360 nan 0.000 0.477 367 D N 0.426 120.849 120.400 0.039 0.000 2.347 367 D HA -0.053 4.588 4.640 0.002 0.000 0.213 367 D C -0.214 176.123 176.300 0.062 0.000 0.985 367 D CA 0.143 54.175 54.000 0.054 0.000 0.879 367 D CB 0.009 40.863 40.800 0.090 0.000 0.919 367 D HN 0.126 nan 8.370 nan 0.000 0.526 368 N N 1.166 119.903 118.700 0.062 0.000 2.747 368 N HA -0.192 4.549 4.740 0.002 0.000 0.249 368 N C -0.800 174.742 175.510 0.053 0.000 1.107 368 N CA 0.550 53.629 53.050 0.048 0.000 0.707 368 N CB -0.647 37.859 38.487 0.031 0.000 1.054 368 N HN 0.101 nan 8.380 nan 0.000 0.555 369 D N 0.090 120.542 120.400 0.087 0.000 2.564 369 D HA 0.452 5.093 4.640 0.002 0.000 0.226 369 D C 1.113 177.415 176.300 0.003 0.000 1.149 369 D CA 0.333 54.369 54.000 0.060 0.000 0.994 369 D CB 0.168 41.057 40.800 0.149 0.000 1.029 369 D HN 0.367 nan 8.370 nan 0.000 0.517 370 A N 3.393 126.211 122.820 -0.003 0.000 1.892 370 A HA -0.205 4.116 4.320 0.002 0.000 0.218 370 A C 2.089 179.642 177.584 -0.052 0.000 1.188 370 A CA 1.153 53.181 52.037 -0.014 0.000 0.631 370 A CB -0.564 18.433 19.000 -0.005 0.000 0.822 370 A HN 0.597 nan 8.150 nan 0.000 0.447 371 L N -1.406 119.772 121.223 -0.074 0.000 2.017 371 L HA -0.185 4.156 4.340 0.002 0.000 0.208 371 L C 2.471 179.233 176.870 -0.180 0.000 1.073 371 L CA 1.913 56.694 54.840 -0.099 0.000 0.745 371 L CB -0.221 41.786 42.059 -0.087 0.000 0.894 371 L HN 0.293 nan 8.230 nan 0.000 0.432 372 M N -0.694 118.711 119.600 -0.326 0.000 2.319 372 M HA -0.060 4.421 4.480 0.002 0.000 0.265 372 M C 2.392 178.341 176.300 -0.584 0.000 1.068 372 M CA 1.478 56.391 55.300 -0.644 0.000 1.118 372 M CB -1.457 30.359 32.600 -1.306 0.000 1.395 372 M HN 0.474 nan 8.290 nan 0.000 0.435 373 A N -0.711 121.929 122.820 -0.300 0.000 1.873 373 A HA -0.148 4.173 4.320 0.002 0.000 0.215 373 A C 2.380 179.966 177.584 0.004 0.000 1.186 373 A CA 2.308 54.331 52.037 -0.023 0.000 0.616 373 A CB -1.144 17.894 19.000 0.063 0.000 0.823 373 A HN 0.419 nan 8.150 nan 0.000 0.442 374 T N -0.983 113.562 114.554 -0.016 0.000 2.821 374 T HA -0.122 4.229 4.350 0.002 0.000 0.267 374 T C 1.905 176.624 174.700 0.031 0.000 1.046 374 T CA 1.811 63.932 62.100 0.035 0.000 1.139 374 T CB -0.211 68.673 68.868 0.026 0.000 0.871 374 T HN 0.600 nan 8.240 nan 0.000 0.454 375 E N 0.362 120.539 120.200 -0.039 0.000 2.150 375 E HA -0.059 4.292 4.350 0.002 0.000 0.193 375 E C 2.137 178.737 176.600 0.001 0.000 0.985 375 E CA 1.414 57.790 56.400 -0.040 0.000 0.814 375 E CB -0.572 29.071 29.700 -0.096 0.000 0.752 375 E HN 0.380 nan 8.360 nan 0.000 0.466 376 T N 0.766 115.329 114.554 0.016 0.000 2.788 376 T HA -0.066 4.285 4.350 0.002 0.000 0.268 376 T C 1.703 176.481 174.700 0.130 0.000 1.044 376 T CA 1.200 63.355 62.100 0.093 0.000 1.139 376 T CB -0.148 68.824 68.868 0.174 0.000 0.867 376 T HN 0.145 nan 8.240 nan 0.000 0.454 377 L N 0.314 121.637 121.223 0.166 0.000 2.072 377 L HA -0.027 4.314 4.340 0.002 0.000 0.205 377 L C 2.746 179.749 176.870 0.222 0.000 1.079 377 L CA 0.952 55.968 54.840 0.292 0.000 0.752 377 L CB -0.402 41.878 42.059 0.369 0.000 0.906 377 L HN 0.059 nan 8.230 nan 0.000 0.436 378 K N 0.504 120.987 120.400 0.138 0.000 2.147 378 K HA -0.134 4.187 4.320 0.002 0.000 0.205 378 K C 2.124 178.727 176.600 0.005 0.000 1.049 378 K CA 1.179 57.498 56.287 0.055 0.000 0.936 378 K CB -0.266 32.230 32.500 -0.006 0.000 0.722 378 K HN 0.313 nan 8.250 nan 0.000 0.446 379 R N 0.096 120.605 120.500 0.014 0.000 2.120 379 R HA -0.074 4.267 4.340 0.002 0.000 0.234 379 R C 2.248 178.530 176.300 -0.029 0.000 1.123 379 R CA 1.259 57.351 56.100 -0.012 0.000 0.975 379 R CB -0.211 30.094 30.300 0.007 0.000 0.866 379 R HN 0.158 nan 8.270 nan 0.000 0.446 380 A N 0.088 122.912 122.820 0.007 0.000 1.874 380 A HA -0.159 4.162 4.320 0.002 0.000 0.214 380 A C 1.918 179.421 177.584 -0.135 0.000 1.189 380 A CA 0.750 52.787 52.037 -0.001 0.000 0.615 380 A CB -0.691 18.403 19.000 0.157 0.000 0.830 380 A HN 0.393 nan 8.150 nan 0.000 0.443 381 Y N 0.905 120.926 120.300 -0.465 0.000 2.207 381 Y HA -0.177 4.375 4.550 0.002 0.000 0.287 381 Y C 2.363 178.053 175.900 -0.350 0.000 1.156 381 Y CA 1.936 59.618 58.100 -0.696 0.000 1.182 381 Y CB -0.211 37.700 38.460 -0.916 0.000 0.979 381 Y HN 0.228 nan 8.280 nan 0.000 0.521 382 R N -0.418 119.875 120.500 -0.344 0.000 2.189 382 R HA -0.017 4.324 4.340 0.002 0.000 0.218 382 R C 0.445 176.567 176.300 -0.296 0.000 1.074 382 R CA 0.921 56.814 56.100 -0.345 0.000 0.991 382 R CB -0.527 29.665 30.300 -0.181 0.000 0.883 382 R HN 0.156 nan 8.270 nan 0.000 0.457 383 T N 1.773 116.182 114.554 -0.242 0.000 2.867 383 T HA -0.052 4.299 4.350 0.002 0.000 0.297 383 T C -0.138 174.438 174.700 -0.207 0.000 0.989 383 T CA 0.090 62.078 62.100 -0.186 0.000 1.159 383 T CB 0.717 69.500 68.868 -0.141 0.000 0.928 383 T HN 0.006 nan 8.240 nan 0.000 0.538 384 D N 3.331 123.629 120.400 -0.170 0.000 2.374 384 D HA 0.110 4.751 4.640 0.002 0.000 0.240 384 D C 1.053 177.278 176.300 -0.123 0.000 1.229 384 D CA -0.683 53.225 54.000 -0.153 0.000 0.895 384 D CB 0.466 41.192 40.800 -0.123 0.000 1.046 384 D HN 0.343 nan 8.370 nan 0.000 0.498 385 V N 1.667 121.506 119.914 -0.125 0.000 3.514 385 V HA 0.152 4.273 4.120 0.002 0.000 0.301 385 V C 1.661 177.718 176.094 -0.063 0.000 1.346 385 V CA -0.035 62.207 62.300 -0.097 0.000 1.156 385 V CB 0.111 31.868 31.823 -0.110 0.000 1.029 385 V HN 0.286 nan 8.190 nan 0.000 0.428 386 E N 2.641 122.804 120.200 -0.061 0.000 2.130 386 E HA -0.115 4.236 4.350 0.002 0.000 0.196 386 E C -0.215 176.388 176.600 0.004 0.000 0.998 386 E CA 2.300 58.678 56.400 -0.036 0.000 0.806 386 E CB -1.410 28.265 29.700 -0.040 0.000 0.738 386 E HN 0.515 nan 8.360 nan 0.000 0.459 387 P HA -0.091 nan 4.420 nan 0.000 0.218 387 P C 1.205 178.630 177.300 0.208 0.000 1.149 387 P CA 1.219 64.387 63.100 0.114 0.000 0.817 387 P CB -0.011 31.758 31.700 0.115 0.000 0.785 388 I N -1.812 118.848 120.570 0.149 0.000 2.252 388 I HA -0.199 3.972 4.170 0.002 0.000 0.245 388 I C 1.922 178.092 176.117 0.090 0.000 1.102 388 I CA 1.093 62.502 61.300 0.182 0.000 1.385 388 I CB -0.604 37.434 38.000 0.063 0.000 1.064 388 I HN -0.103 nan 8.210 nan 0.000 0.414 389 L N 0.854 122.095 121.223 0.030 0.000 2.046 389 L HA -0.166 4.175 4.340 0.002 0.000 0.208 389 L C 2.687 179.562 176.870 0.008 0.000 1.077 389 L CA 2.149 56.992 54.840 0.004 0.000 0.747 389 L CB -1.153 40.891 42.059 -0.026 0.000 0.896 389 L HN 0.193 nan 8.230 nan 0.000 0.432 390 A N -0.948 121.878 122.820 0.011 0.000 1.898 390 A HA -0.211 4.110 4.320 0.002 0.000 0.216 390 A C 2.310 179.880 177.584 -0.023 0.000 1.181 390 A CA 1.599 53.635 52.037 -0.002 0.000 0.620 390 A CB -0.512 18.489 19.000 0.002 0.000 0.819 390 A HN 0.381 nan 8.150 nan 0.000 0.442 391 E N 0.444 120.620 120.200 -0.040 0.000 2.110 391 E HA -0.054 4.297 4.350 0.002 0.000 0.193 391 E C 1.963 178.511 176.600 -0.086 0.000 0.988 391 E CA 1.524 57.837 56.400 -0.144 0.000 0.804 391 E CB -0.485 28.990 29.700 -0.375 0.000 0.745 391 E HN 0.454 nan 8.360 nan 0.000 0.458 392 A N 0.816 123.623 122.820 -0.021 0.000 1.902 392 A HA -0.190 4.131 4.320 0.002 0.000 0.217 392 A C 2.240 179.830 177.584 0.009 0.000 1.181 392 A CA 1.705 53.745 52.037 0.005 0.000 0.623 392 A CB -0.465 18.552 19.000 0.028 0.000 0.818 392 A HN 0.217 nan 8.150 nan 0.000 0.443 393 R N -1.129 119.375 120.500 0.007 0.000 2.066 393 R HA -0.089 4.252 4.340 0.002 0.000 0.232 393 R C 2.554 178.857 176.300 0.005 0.000 1.131 393 R CA 1.406 57.514 56.100 0.015 0.000 0.955 393 R CB -0.348 29.958 30.300 0.011 0.000 0.851 393 R HN 0.545 nan 8.270 nan 0.000 0.432 394 R N 1.173 121.662 120.500 -0.017 0.000 2.091 394 R HA -0.119 4.222 4.340 0.002 0.000 0.238 394 R C 2.085 178.372 176.300 -0.023 0.000 1.136 394 R CA 1.531 57.615 56.100 -0.026 0.000 0.959 394 R CB -0.013 30.255 30.300 -0.054 0.000 0.856 394 R HN 0.155 nan 8.270 nan 0.000 0.437 395 R N -0.653 119.828 120.500 -0.032 0.000 2.189 395 R HA -0.037 4.304 4.340 0.002 0.000 0.218 395 R C 1.436 177.741 176.300 0.008 0.000 1.074 395 R CA 1.568 57.655 56.100 -0.022 0.000 0.991 395 R CB 0.115 30.395 30.300 -0.033 0.000 0.883 395 R HN 0.358 nan 8.270 nan 0.000 0.457 396 T N -3.854 110.714 114.554 0.023 0.000 3.134 396 T HA 0.305 4.656 4.350 0.002 0.000 0.260 396 T C 1.093 175.822 174.700 0.048 0.000 1.027 396 T CA 0.247 62.373 62.100 0.044 0.000 0.913 396 T CB 1.182 70.090 68.868 0.067 0.000 1.046 396 T HN 0.310 nan 8.240 nan 0.000 0.553 397 G N 0.056 108.881 108.800 0.042 0.000 2.159 397 G HA2 -0.031 3.930 3.960 0.002 0.000 0.227 397 G HA3 -0.031 3.930 3.960 0.002 0.000 0.227 397 G C 0.446 175.381 174.900 0.059 0.000 0.986 397 G CA -0.281 44.855 45.100 0.061 0.000 0.651 397 G HN 0.986 nan 8.290 nan 0.000 0.523 398 G N -0.395 108.429 108.800 0.040 0.000 2.531 398 G HA2 0.837 4.798 3.960 0.002 0.000 0.281 398 G HA3 0.837 4.798 3.960 0.002 0.000 0.281 398 G C 0.192 175.107 174.900 0.024 0.000 1.382 398 G CA 0.223 45.343 45.100 0.033 0.000 1.045 398 G HN 1.508 nan 8.290 nan 0.000 0.533 399 A N -1.423 121.408 122.820 0.019 0.000 2.324 399 A HA 0.578 4.899 4.320 0.002 0.000 0.330 399 A C 1.127 178.715 177.584 0.006 0.000 1.165 399 A CA -0.497 51.548 52.037 0.015 0.000 0.813 399 A CB 1.679 20.692 19.000 0.023 0.000 1.197 399 A HN 0.656 nan 8.150 nan 0.000 0.484 400 V N 1.071 120.986 119.914 0.001 0.000 2.295 400 V HA -0.103 4.018 4.120 0.002 0.000 0.246 400 V C 0.822 176.916 176.094 -0.000 0.000 1.049 400 V CA 2.398 64.695 62.300 -0.005 0.000 1.024 400 V CB -0.304 31.514 31.823 -0.008 0.000 0.648 400 V HN 0.886 nan 8.190 nan 0.000 0.447 401 D N -1.297 119.106 120.400 0.005 0.000 2.438 401 D HA 0.240 4.881 4.640 0.002 0.000 0.257 401 D C -1.954 174.357 176.300 0.019 0.000 1.148 401 D CA -2.099 51.906 54.000 0.008 0.000 0.902 401 D CB 1.903 42.709 40.800 0.010 0.000 1.062 401 D HN 0.057 nan 8.370 nan 0.000 0.518 402 P HA -0.185 nan 4.420 nan 0.000 0.215 402 P C 1.671 179.002 177.300 0.051 0.000 1.163 402 P CA 0.750 63.862 63.100 0.019 0.000 0.894 402 P CB 0.474 32.167 31.700 -0.011 0.000 0.791 403 V N -0.164 119.772 119.914 0.036 0.000 2.343 403 V HA -0.264 3.857 4.120 0.002 0.000 0.247 403 V C 2.458 178.630 176.094 0.129 0.000 1.051 403 V CA 2.203 64.552 62.300 0.081 0.000 1.036 403 V CB -1.774 30.072 31.823 0.039 0.000 0.654 403 V HN 0.111 nan 8.190 nan 0.000 0.451 404 A N -0.171 122.693 122.820 0.075 0.000 1.883 404 A HA -0.244 4.077 4.320 0.002 0.000 0.217 404 A C 2.410 180.034 177.584 0.065 0.000 1.186 404 A CA 2.628 54.702 52.037 0.060 0.000 0.624 404 A CB -1.020 18.001 19.000 0.034 0.000 0.822 404 A HN 0.503 nan 8.150 nan 0.000 0.444 405 T N -1.622 112.974 114.554 0.070 0.000 2.777 405 T HA -0.154 4.197 4.350 0.002 0.000 0.266 405 T C 1.790 176.544 174.700 0.089 0.000 1.040 405 T CA 1.590 63.727 62.100 0.063 0.000 1.141 405 T CB -0.441 68.461 68.868 0.056 0.000 0.868 405 T HN 0.575 nan 8.240 nan 0.000 0.444 406 Y N 2.340 122.640 120.300 -0.000 0.000 2.128 406 Y HA -0.167 4.384 4.550 0.002 0.000 0.284 406 Y C 2.438 178.361 175.900 0.039 0.000 1.154 406 Y CA 1.349 59.453 58.100 0.007 0.000 1.149 406 Y CB -0.185 38.269 38.460 -0.009 0.000 0.976 406 Y HN 0.018 nan 8.280 nan 0.000 0.505 407 R N -0.171 120.333 120.500 0.006 0.000 2.092 407 R HA -0.060 4.281 4.340 0.002 0.000 0.231 407 R C 2.485 178.736 176.300 -0.082 0.000 1.119 407 R CA 0.988 57.038 56.100 -0.083 0.000 0.970 407 R CB -0.599 29.722 30.300 0.036 0.000 0.864 407 R HN 0.430 nan 8.270 nan 0.000 0.440 408 A N 1.196 123.996 122.820 -0.032 0.000 2.015 408 A HA -0.155 4.166 4.320 0.002 0.000 0.219 408 A C 2.187 179.749 177.584 -0.036 0.000 1.163 408 A CA 1.736 53.759 52.037 -0.024 0.000 0.646 408 A CB -0.394 18.604 19.000 -0.003 0.000 0.806 408 A HN 0.421 nan 8.150 nan 0.000 0.448 409 S N -1.433 114.236 115.700 -0.052 0.000 2.453 409 S HA 0.281 4.752 4.470 0.002 0.000 0.231 409 S C 1.560 176.134 174.600 -0.044 0.000 1.005 409 S CA 1.202 59.383 58.200 -0.032 0.000 0.949 409 S CB -0.682 62.513 63.200 -0.009 0.000 0.774 409 S HN 1.945 nan 8.310 nan 0.000 0.510 410 G N 0.438 109.173 108.800 -0.108 0.000 2.176 410 G HA2 -0.376 3.585 3.960 0.002 0.000 0.252 410 G HA3 -0.376 3.585 3.960 0.002 0.000 0.252 410 G C 0.192 175.036 174.900 -0.094 0.000 1.024 410 G CA 0.483 45.521 45.100 -0.103 0.000 0.755 410 G HN 0.620 nan 8.290 nan 0.000 0.507 411 Y N 0.772 120.909 120.300 -0.271 0.000 2.165 411 Y HA -0.171 4.380 4.550 0.002 0.000 0.286 411 Y C 2.765 178.594 175.900 -0.119 0.000 1.155 411 Y CA 2.694 60.685 58.100 -0.181 0.000 1.164 411 Y CB -0.172 38.181 38.460 -0.178 0.000 0.978 411 Y HN 0.340 nan 8.280 nan 0.000 0.513 412 R N 0.918 121.334 120.500 -0.141 0.000 2.073 412 R HA -0.133 4.208 4.340 0.002 0.000 0.234 412 R C 2.278 178.506 176.300 -0.120 0.000 1.134 412 R CA 1.796 57.853 56.100 -0.072 0.000 0.952 412 R CB -1.232 29.091 30.300 0.039 0.000 0.850 412 R HN 0.399 nan 8.270 nan 0.000 0.433 413 A N 0.873 123.628 122.820 -0.108 0.000 1.933 413 A HA -0.172 4.149 4.320 0.002 0.000 0.218 413 A C 2.273 179.791 177.584 -0.109 0.000 1.175 413 A CA 1.620 53.607 52.037 -0.083 0.000 0.628 413 A CB -0.663 18.299 19.000 -0.064 0.000 0.814 413 A HN 0.451 nan 8.150 nan 0.000 0.444 414 R N 0.261 120.666 120.500 -0.159 0.000 2.070 414 R HA -0.136 4.205 4.340 0.002 0.000 0.232 414 R C 2.079 178.257 176.300 -0.203 0.000 1.138 414 R CA 2.465 58.463 56.100 -0.171 0.000 0.936 414 R CB -0.682 29.501 30.300 -0.196 0.000 0.839 414 R HN 0.499 nan 8.270 nan 0.000 0.429 415 V N -1.299 118.413 119.914 -0.336 0.000 2.626 415 V HA 0.011 4.132 4.120 0.002 0.000 0.252 415 V C 2.384 178.403 176.094 -0.125 0.000 1.067 415 V CA 1.547 63.692 62.300 -0.259 0.000 1.081 415 V CB -1.053 30.559 31.823 -0.353 0.000 0.686 415 V HN 0.405 nan 8.190 nan 0.000 0.468 416 A N 0.763 123.520 122.820 -0.106 0.000 1.972 416 A HA 0.135 4.456 4.320 0.002 0.000 0.219 416 A C 2.392 179.952 177.584 -0.039 0.000 1.169 416 A CA 2.057 54.064 52.037 -0.050 0.000 0.635 416 A CB -0.831 18.147 19.000 -0.036 0.000 0.810 416 A HN 0.950 nan 8.150 nan 0.000 0.446 417 A N -0.544 122.246 122.820 -0.051 0.000 2.072 417 A HA 0.037 4.358 4.320 0.002 0.000 0.216 417 A C 1.784 179.350 177.584 -0.030 0.000 1.156 417 A CA 1.152 53.168 52.037 -0.035 0.000 0.701 417 A CB -0.219 18.759 19.000 -0.038 0.000 0.816 417 A HN 0.623 nan 8.150 nan 0.000 0.458 418 E N -0.405 119.771 120.200 -0.040 0.000 2.276 418 E HA 0.044 4.395 4.350 0.002 0.000 0.193 418 E C 0.364 176.957 176.600 -0.012 0.000 0.983 418 E CA 0.071 56.455 56.400 -0.027 0.000 0.861 418 E CB 0.202 29.881 29.700 -0.036 0.000 0.817 418 E HN 0.464 nan 8.360 nan 0.000 0.485 419 R N 1.949 122.441 120.500 -0.013 0.000 2.598 419 R HA 0.287 4.628 4.340 0.002 0.000 0.279 419 R C -2.330 173.974 176.300 0.006 0.000 0.984 419 R CA -1.998 54.104 56.100 0.004 0.000 0.999 419 R CB 0.416 30.721 30.300 0.008 0.000 1.114 419 R HN -0.031 nan 8.270 nan 0.000 0.493 420 P HA 0.029 nan 4.420 nan 0.000 0.269 420 P C -0.800 176.509 177.300 0.015 0.000 1.215 420 P CA -0.199 62.909 63.100 0.014 0.000 0.780 420 P CB 0.700 32.410 31.700 0.017 0.000 0.898 421 A N 2.626 125.454 122.820 0.014 0.000 2.425 421 A HA 0.373 4.694 4.320 0.002 0.000 0.242 421 A C 0.592 178.189 177.584 0.021 0.000 1.077 421 A CA 0.031 52.079 52.037 0.018 0.000 0.781 421 A CB -0.275 18.735 19.000 0.017 0.000 1.020 421 A HN 0.557 nan 8.150 nan 0.000 0.494 422 S N -1.149 114.567 115.700 0.027 0.000 2.722 422 S HA 0.672 5.143 4.470 0.002 0.000 0.292 422 S C -0.275 174.343 174.600 0.030 0.000 1.135 422 S CA -0.102 58.115 58.200 0.028 0.000 1.003 422 S CB 1.561 64.781 63.200 0.033 0.000 1.067 422 S HN 1.481 nan 8.310 nan 0.000 0.546 423 V N -0.775 119.154 119.914 0.025 0.000 2.577 423 V HA 0.918 5.039 4.120 0.002 0.000 0.303 423 V C -0.106 176.000 176.094 0.020 0.000 1.042 423 V CA -1.255 61.061 62.300 0.027 0.000 0.872 423 V CB 0.779 32.613 31.823 0.018 0.000 0.998 423 V HN 0.973 nan 8.190 nan 0.000 0.423 424 A N 3.241 126.083 122.820 0.036 0.000 2.407 424 A HA 0.917 5.238 4.320 0.002 0.000 0.248 424 A C 0.717 178.279 177.584 -0.037 0.000 1.082 424 A CA 0.570 52.608 52.037 0.002 0.000 0.785 424 A CB 0.467 19.521 19.000 0.090 0.000 1.020 424 A HN 2.186 nan 8.150 nan 0.000 0.489 425 G N -0.549 108.183 108.800 -0.114 0.000 2.706 425 G HA2 0.632 4.593 3.960 0.002 0.000 0.307 425 G HA3 0.632 4.593 3.960 0.002 0.000 0.307 425 G C -0.069 174.753 174.900 -0.128 0.000 1.307 425 G CA -0.011 45.042 45.100 -0.079 0.000 0.790 425 G HN 1.264 nan 8.290 nan 0.000 0.503 426 G N -1.502 107.264 108.800 -0.056 0.000 2.537 426 G HA2 0.640 4.601 3.960 0.002 0.000 0.297 426 G HA3 0.640 4.601 3.960 0.002 0.000 0.297 426 G C 0.396 175.264 174.900 -0.054 0.000 1.310 426 G CA 0.330 45.406 45.100 -0.041 0.000 1.027 426 G HN 1.097 nan 8.290 nan 0.000 0.505 427 G N -1.877 106.900 108.800 -0.039 0.000 2.702 427 G HA2 0.452 4.413 3.960 0.002 0.000 0.254 427 G HA3 0.452 4.413 3.960 0.002 0.000 0.254 427 G C 0.823 175.699 174.900 -0.038 0.000 1.380 427 G CA 0.103 45.173 45.100 -0.050 0.000 1.042 427 G HN 1.057 nan 8.290 nan 0.000 0.557 428 G N -0.721 108.057 108.800 -0.037 0.000 3.210 428 G HA2 0.124 4.085 3.960 0.002 0.000 0.220 428 G HA3 0.124 4.085 3.960 0.002 0.000 0.220 428 G C 1.232 176.113 174.900 -0.032 0.000 1.200 428 G CA -0.052 45.038 45.100 -0.017 0.000 0.834 428 G HN 0.454 nan 8.290 nan 0.000 0.524 429 I N 0.070 120.594 120.570 -0.075 0.000 2.226 429 I HA 0.021 4.192 4.170 0.002 0.000 0.245 429 I C 0.753 176.858 176.117 -0.020 0.000 1.100 429 I CA 1.001 62.245 61.300 -0.095 0.000 1.374 429 I CB 0.207 38.091 38.000 -0.192 0.000 1.057 429 I HN 0.221 nan 8.210 nan 0.000 0.413 430 I N -2.301 118.276 120.570 0.011 0.000 2.969 430 I HA 0.684 4.855 4.170 0.002 0.000 0.307 430 I C 0.214 176.353 176.117 0.037 0.000 1.149 430 I CA -0.701 60.623 61.300 0.041 0.000 1.008 430 I CB 0.984 39.031 38.000 0.078 0.000 1.232 430 I HN -0.155 nan 8.210 nan 0.000 0.435 431 G N 1.114 109.933 108.800 0.031 0.000 2.588 431 G HA2 0.510 4.471 3.960 0.002 0.000 0.281 431 G HA3 0.510 4.471 3.960 0.002 0.000 0.281 431 G C -0.147 174.722 174.900 -0.051 0.000 1.236 431 G CA -0.163 44.931 45.100 -0.009 0.000 0.969 431 G HN 1.059 nan 8.290 nan 0.000 0.504 432 S N -1.385 114.216 115.700 -0.164 0.000 2.569 432 S HA 0.233 4.704 4.470 0.002 0.000 0.274 432 S C -0.009 174.370 174.600 -0.369 0.000 1.353 432 S CA 0.435 58.383 58.200 -0.421 0.000 1.023 432 S CB 0.453 63.338 63.200 -0.525 0.000 0.876 432 S HN 1.159 nan 8.310 nan 0.000 0.540 433 H N -1.284 117.594 119.070 -0.321 0.000 2.696 433 H HA 0.427 4.984 4.556 0.002 0.000 0.221 433 H C -0.306 175.015 175.328 -0.013 0.000 1.399 433 H CA -0.789 55.188 56.048 -0.119 0.000 1.408 433 H CB -0.954 28.793 29.762 -0.025 0.000 1.853 433 H HN 0.630 nan 8.280 nan 0.000 0.546 434 H N -0.389 118.774 119.070 0.156 0.000 2.525 434 H HA 0.102 4.659 4.556 0.002 0.000 0.275 434 H C 0.187 175.550 175.328 0.059 0.000 0.984 434 H CA 0.425 56.521 56.048 0.080 0.000 1.264 434 H CB 0.076 29.829 29.762 -0.014 0.000 1.432 434 H HN 0.561 nan 8.280 nan 0.000 0.549 435 H N 0.000 119.157 119.070 0.145 0.000 2.539 435 H HA 0.000 4.557 4.556 0.002 0.000 0.296 435 H CA 0.000 56.106 56.048 0.097 0.000 1.023 435 H CB 0.000 29.800 29.762 0.064 0.000 1.292 435 H HN 0.000 nan 8.280 nan 0.000 0.496