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 3blw_1_I DATA FIRST_RESID 16 DATA SEQUENCE GRFTVTLIPG DGVGKEITDS VRTIFEAENI PIDWETINIX XXXXKEGVYE DATA SEQUENCE AVESLKRNKI GLKGLWHTPA DQTGHGSLNV ALRKQLDIYA NVALFKSLKG DATA SEQUENCE VKTRIPDIDL IVIRENTEGE FSGLEHESVP GVVESLKVMT RPKTERIARF DATA SEQUENCE AFDFAKKYNR KSVTAVHKAN IMKLGDGLFR NIITEIGQKE YPDIDVSSII DATA SEQUENCE VDNASMQAVA KPHQFDVLVT PSMYGTILGN IGAALIGGPG LVAGANFGRD DATA SEQUENCE YAVFEPGSRH VGLDIKGQNV ANPTAMILSS TLMLNHLGLN EYATRISKAV DATA SEQUENCE HETIAEGKHT TRDIGGSSST TDFTNEIINK LSTM 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.726 174.900 -0.291 0.000 0.946 16 G CA 0.000 44.967 45.100 -0.222 0.000 0.502 17 R N 0.812 121.149 120.500 -0.272 0.000 2.337 17 R HA 0.511 4.851 4.340 0.000 0.000 0.319 17 R C -0.912 175.253 176.300 -0.226 0.000 0.954 17 R CA -0.636 55.337 56.100 -0.212 0.000 0.840 17 R CB 1.154 31.383 30.300 -0.119 0.000 1.164 17 R HN 0.074 nan 8.270 nan 0.000 0.472 18 F N 0.848 120.745 119.950 -0.088 0.000 2.459 18 F HA 0.094 4.621 4.527 0.000 0.000 0.346 18 F C 1.249 176.996 175.800 -0.088 0.000 1.128 18 F CA 0.492 58.451 58.000 -0.069 0.000 1.268 18 F CB 0.921 39.878 39.000 -0.071 0.000 1.161 18 F HN 0.230 nan 8.300 nan 0.000 0.583 19 T N 3.066 117.710 114.554 0.150 0.000 2.893 19 T HA 0.445 4.795 4.350 0.000 0.000 0.324 19 T C -0.374 174.392 174.700 0.109 0.000 1.082 19 T CA -0.474 61.673 62.100 0.077 0.000 0.983 19 T CB 0.525 69.430 68.868 0.061 0.000 1.005 19 T HN 0.219 nan 8.240 nan 0.000 0.475 20 V N 3.414 123.378 119.914 0.084 0.000 2.617 20 V HA 0.391 4.511 4.120 0.000 0.000 0.298 20 V C 0.804 177.040 176.094 0.236 0.000 1.048 20 V CA -0.616 61.777 62.300 0.156 0.000 0.964 20 V CB 1.870 33.783 31.823 0.150 0.000 1.004 20 V HN 0.797 nan 8.190 nan 0.000 0.466 21 T N 5.238 119.910 114.554 0.197 0.000 2.869 21 T HA 0.461 4.811 4.350 0.000 0.000 0.295 21 T C -0.539 174.255 174.700 0.158 0.000 0.987 21 T CA -0.009 62.184 62.100 0.154 0.000 1.109 21 T CB 0.744 69.655 68.868 0.072 0.000 0.932 21 T HN 0.344 nan 8.240 nan 0.000 0.518 22 L N 4.925 126.207 121.223 0.098 0.000 2.343 22 L HA 0.597 4.937 4.340 0.000 0.000 0.278 22 L C -1.112 175.691 176.870 -0.112 0.000 0.996 22 L CA -0.322 54.482 54.840 -0.061 0.000 0.831 22 L CB 0.923 42.877 42.059 -0.176 0.000 1.232 22 L HN 0.635 nan 8.230 nan 0.000 0.413 23 I N 7.962 128.420 120.570 -0.186 0.000 2.502 23 I HA 0.297 4.467 4.170 0.000 0.000 0.276 23 I C -1.711 174.210 176.117 -0.326 0.000 1.057 23 I CA -1.549 59.611 61.300 -0.234 0.000 1.163 23 I CB 1.544 39.346 38.000 -0.329 0.000 1.288 23 I HN 0.475 nan 8.210 nan 0.000 0.479 24 P HA -0.070 nan 4.420 nan 0.000 0.214 24 P C 0.909 178.040 177.300 -0.281 0.000 1.163 24 P CA 1.269 64.222 63.100 -0.244 0.000 0.883 24 P CB 0.223 31.823 31.700 -0.166 0.000 0.788 25 G N -0.644 107.993 108.800 -0.272 0.000 2.693 25 G HA2 -0.151 3.809 3.960 0.000 0.000 0.226 25 G HA3 -0.151 3.809 3.960 0.000 0.000 0.226 25 G C -0.981 173.873 174.900 -0.076 0.000 1.354 25 G CA -0.291 44.608 45.100 -0.335 0.000 0.873 25 G HN 0.150 nan 8.290 nan 0.000 0.562 26 D N 0.870 121.289 120.400 0.031 0.000 2.387 26 D HA 0.572 5.212 4.640 0.000 0.000 0.251 26 D C 1.308 177.627 176.300 0.031 0.000 1.141 26 D CA 1.382 55.437 54.000 0.091 0.000 0.987 26 D CB 0.571 41.493 40.800 0.204 0.000 1.116 26 D HN 1.862 nan 8.370 nan 0.000 0.491 27 G N -0.422 108.392 108.800 0.023 0.000 2.564 27 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 27 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 27 G C 1.081 175.972 174.900 -0.016 0.000 1.242 27 G CA 0.612 45.715 45.100 0.005 0.000 0.951 27 G HN 0.930 nan 8.290 nan 0.000 0.564 28 V N 0.015 119.918 119.914 -0.018 0.000 3.330 28 V HA 0.244 4.364 4.120 0.000 0.000 0.273 28 V C 2.626 178.688 176.094 -0.053 0.000 1.179 28 V CA 2.217 64.498 62.300 -0.032 0.000 1.174 28 V CB -1.314 30.492 31.823 -0.028 0.000 0.794 28 V HN 2.109 nan 8.190 nan 0.000 0.527 29 G N 1.360 110.123 108.800 -0.063 0.000 2.586 29 G HA2 -0.441 3.519 3.960 0.000 0.000 0.218 29 G HA3 -0.441 3.519 3.960 0.000 0.000 0.218 29 G C 1.427 176.257 174.900 -0.116 0.000 1.216 29 G CA 1.437 46.473 45.100 -0.105 0.000 0.786 29 G HN 0.631 nan 8.290 nan 0.000 0.583 30 K N 1.214 121.559 120.400 -0.093 0.000 2.113 30 K HA -0.136 4.184 4.320 0.000 0.000 0.208 30 K C 2.381 178.925 176.600 -0.095 0.000 1.047 30 K CA 2.163 58.393 56.287 -0.093 0.000 0.928 30 K CB -0.391 32.073 32.500 -0.061 0.000 0.716 30 K HN 0.591 nan 8.250 nan 0.000 0.446 31 E N -0.100 120.055 120.200 -0.074 0.000 2.051 31 E HA -0.093 4.257 4.350 0.000 0.000 0.189 31 E C 2.209 178.764 176.600 -0.075 0.000 0.979 31 E CA 1.127 57.490 56.400 -0.062 0.000 0.803 31 E CB -0.260 29.416 29.700 -0.040 0.000 0.761 31 E HN 0.306 nan 8.360 nan 0.000 0.451 32 I N 1.862 122.383 120.570 -0.081 0.000 2.454 32 I HA -0.221 3.949 4.170 0.000 0.000 0.254 32 I C 1.830 177.865 176.117 -0.137 0.000 1.156 32 I CA 1.174 62.423 61.300 -0.085 0.000 1.433 32 I CB -0.078 37.876 38.000 -0.077 0.000 1.082 32 I HN 0.186 nan 8.210 nan 0.000 0.432 33 T N -0.859 113.585 114.554 -0.184 0.000 2.809 33 T HA -0.126 4.224 4.350 0.000 0.000 0.260 33 T C 1.506 176.028 174.700 -0.297 0.000 1.039 33 T CA 1.076 63.005 62.100 -0.284 0.000 1.141 33 T CB -0.429 68.246 68.868 -0.322 0.000 0.869 33 T HN 0.246 nan 8.240 nan 0.000 0.437 34 D N 1.474 121.746 120.400 -0.213 0.000 2.133 34 D HA -0.149 4.491 4.640 0.000 0.000 0.192 34 D C 2.349 178.576 176.300 -0.123 0.000 1.001 34 D CA 1.619 55.521 54.000 -0.162 0.000 0.844 34 D CB -0.727 40.014 40.800 -0.100 0.000 0.944 34 D HN 0.401 nan 8.370 nan 0.000 0.447 35 S N -0.052 115.592 115.700 -0.094 0.000 2.372 35 S HA -0.208 4.262 4.470 0.000 0.000 0.227 35 S C 2.156 176.712 174.600 -0.074 0.000 1.044 35 S CA 1.878 60.047 58.200 -0.051 0.000 1.050 35 S CB -0.472 62.720 63.200 -0.014 0.000 0.901 35 S HN 0.118 nan 8.310 nan 0.000 0.447 36 V N 2.672 122.486 119.914 -0.167 0.000 2.295 36 V HA -0.145 3.975 4.120 0.000 0.000 0.246 36 V C 2.856 178.813 176.094 -0.229 0.000 1.049 36 V CA 2.104 64.246 62.300 -0.264 0.000 1.024 36 V CB -0.864 30.683 31.823 -0.461 0.000 0.648 36 V HN 0.472 nan 8.190 nan 0.000 0.447 37 R N 0.072 120.432 120.500 -0.234 0.000 2.112 37 R HA -0.207 4.133 4.340 0.000 0.000 0.242 37 R C 2.373 178.770 176.300 0.162 0.000 1.137 37 R CA 2.243 58.349 56.100 0.011 0.000 0.944 37 R CB -1.227 29.021 30.300 -0.087 0.000 0.857 37 R HN 0.526 nan 8.270 nan 0.000 0.435 38 T N 1.766 116.361 114.554 0.069 0.000 2.684 38 T HA -0.115 4.235 4.350 0.000 0.000 0.267 38 T C 1.972 176.747 174.700 0.125 0.000 1.036 38 T CA 1.460 63.611 62.100 0.084 0.000 1.148 38 T CB -0.224 68.665 68.868 0.036 0.000 0.863 38 T HN 0.215 nan 8.240 nan 0.000 0.436 39 I N -0.153 120.498 120.570 0.134 0.000 2.454 39 I HA -0.106 4.064 4.170 0.000 0.000 0.254 39 I C 1.995 178.302 176.117 0.318 0.000 1.156 39 I CA 1.071 62.479 61.300 0.180 0.000 1.433 39 I CB -0.390 37.712 38.000 0.169 0.000 1.082 39 I HN 0.133 nan 8.210 nan 0.000 0.432 40 F N 1.731 121.732 119.950 0.085 0.000 2.149 40 F HA -0.136 4.391 4.527 0.000 0.000 0.294 40 F C 2.632 178.453 175.800 0.035 0.000 1.095 40 F CA 1.515 59.560 58.000 0.075 0.000 1.276 40 F CB -0.643 38.478 39.000 0.202 0.000 1.023 40 F HN 0.188 nan 8.300 nan 0.000 0.480 41 E N -0.153 120.199 120.200 0.252 0.000 2.208 41 E HA -0.038 4.312 4.350 0.000 0.000 0.193 41 E C 1.986 178.637 176.600 0.087 0.000 0.988 41 E CA 0.979 57.457 56.400 0.131 0.000 0.828 41 E CB -0.473 29.308 29.700 0.135 0.000 0.763 41 E HN 0.190 nan 8.360 nan 0.000 0.478 42 A N 0.954 123.833 122.820 0.099 0.000 2.119 42 A HA -0.099 4.221 4.320 0.000 0.000 0.217 42 A C 1.900 179.524 177.584 0.066 0.000 1.153 42 A CA 1.310 53.389 52.037 0.071 0.000 0.692 42 A CB -0.218 18.821 19.000 0.065 0.000 0.799 42 A HN 0.238 nan 8.150 nan 0.000 0.458 43 E N -0.684 119.559 120.200 0.072 0.000 2.498 43 E HA 0.092 4.442 4.350 0.000 0.000 0.203 43 E C 0.143 176.794 176.600 0.085 0.000 1.013 43 E CA -0.090 56.363 56.400 0.089 0.000 0.927 43 E CB -0.349 29.410 29.700 0.099 0.000 1.012 43 E HN 0.382 nan 8.360 nan 0.000 0.482 44 N N 0.750 119.465 118.700 0.024 0.000 2.686 44 N HA -0.212 4.528 4.740 0.000 0.000 0.261 44 N C -1.111 174.330 175.510 -0.114 0.000 1.001 44 N CA 0.536 53.578 53.050 -0.012 0.000 0.764 44 N CB -1.088 37.416 38.487 0.028 0.000 0.898 44 N HN 0.323 nan 8.380 nan 0.000 0.544 45 I N 1.045 121.403 120.570 -0.353 0.000 2.471 45 I HA 0.112 4.282 4.170 0.000 0.000 0.286 45 I C -1.052 174.808 176.117 -0.429 0.000 1.079 45 I CA -1.616 59.236 61.300 -0.747 0.000 1.398 45 I CB 0.872 38.127 38.000 -1.242 0.000 1.403 45 I HN 0.119 nan 8.210 nan 0.000 0.530 46 P HA 0.028 nan 4.420 nan 0.000 0.286 46 P C -0.362 176.858 177.300 -0.132 0.000 1.577 46 P CA 0.502 63.509 63.100 -0.154 0.000 0.805 46 P CB -0.261 31.398 31.700 -0.070 0.000 1.706 47 I N -0.193 120.233 120.570 -0.241 0.000 2.530 47 I HA 0.472 4.642 4.170 0.000 0.000 0.297 47 I C -1.409 174.453 176.117 -0.426 0.000 1.011 47 I CA -0.919 60.219 61.300 -0.270 0.000 1.107 47 I CB 2.659 40.462 38.000 -0.328 0.000 1.285 47 I HN -0.270 nan 8.210 nan 0.000 0.436 48 D N 6.857 127.060 120.400 -0.329 0.000 2.308 48 D HA 0.306 4.946 4.640 0.000 0.000 0.242 48 D C -1.160 174.991 176.300 -0.248 0.000 1.059 48 D CA 0.318 54.150 54.000 -0.281 0.000 0.830 48 D CB 0.873 41.616 40.800 -0.096 0.000 1.161 48 D HN 0.432 nan 8.370 nan 0.000 0.494 49 W N 1.285 122.618 121.300 0.054 0.000 2.304 49 W HA 0.203 4.863 4.660 -0.000 0.000 0.313 49 W C 1.031 177.565 176.519 0.025 0.000 1.323 49 W CA -0.747 56.618 57.345 0.033 0.000 1.223 49 W CB 0.589 30.054 29.460 0.008 0.000 1.237 49 W HN 0.258 nan 8.180 nan 0.000 0.535 50 E N 2.795 123.145 120.200 0.250 0.000 2.081 50 E HA 0.173 4.523 4.350 0.000 0.000 0.281 50 E C -0.536 176.152 176.600 0.147 0.000 0.986 50 E CA -0.286 56.208 56.400 0.157 0.000 0.796 50 E CB 0.923 30.686 29.700 0.104 0.000 1.085 50 E HN 0.324 nan 8.360 nan 0.000 0.398 51 T N 5.565 120.186 114.554 0.112 0.000 2.797 51 T HA 0.514 4.864 4.350 0.000 0.000 0.279 51 T C -0.166 174.557 174.700 0.039 0.000 0.991 51 T CA -0.854 61.281 62.100 0.057 0.000 0.979 51 T CB 0.527 69.410 68.868 0.024 0.000 0.943 51 T HN 0.518 nan 8.240 nan 0.000 0.444 52 I N 2.242 122.831 120.570 0.031 0.000 2.646 52 I HA 0.706 4.876 4.170 0.000 0.000 0.299 52 I C -1.073 175.086 176.117 0.071 0.000 1.036 52 I CA -0.983 60.348 61.300 0.053 0.000 1.074 52 I CB 2.378 40.417 38.000 0.066 0.000 1.258 52 I HN 0.514 nan 8.210 nan 0.000 0.430 53 N N 3.851 122.600 118.700 0.081 0.000 2.357 53 N HA 0.716 5.456 4.740 0.000 0.000 0.284 53 N C -1.082 174.485 175.510 0.095 0.000 1.236 53 N CA -0.233 52.879 53.050 0.103 0.000 0.774 53 N CB 2.862 41.387 38.487 0.063 0.000 1.534 53 N HN 0.683 nan 8.380 nan 0.000 0.478 61 E N 0.157 120.251 120.200 -0.176 0.000 2.630 61 E HA 0.159 4.509 4.350 0.000 0.000 0.218 61 E C 0.875 177.424 176.600 -0.085 0.000 0.977 61 E CA 0.305 56.616 56.400 -0.149 0.000 1.038 61 E CB 1.496 31.133 29.700 -0.106 0.000 1.051 61 E HN 0.368 nan 8.360 nan 0.000 0.487 62 G N 1.697 110.450 108.800 -0.078 0.000 2.882 62 G HA2 -0.126 3.834 3.960 0.000 0.000 0.206 62 G HA3 -0.126 3.834 3.960 0.000 0.000 0.206 62 G C 1.440 176.330 174.900 -0.016 0.000 1.155 62 G CA 0.126 45.234 45.100 0.014 0.000 0.800 62 G HN 0.213 nan 8.290 nan 0.000 0.524 63 V N 0.092 119.921 119.914 -0.142 0.000 2.828 63 V HA -0.232 3.888 4.120 0.000 0.000 0.260 63 V C 2.007 178.086 176.094 -0.025 0.000 1.101 63 V CA 1.972 64.159 62.300 -0.188 0.000 1.123 63 V CB -0.611 31.016 31.823 -0.328 0.000 0.704 63 V HN 0.612 nan 8.190 nan 0.000 0.493 64 Y N 1.377 121.621 120.300 -0.092 0.000 2.097 64 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 64 Y C 2.476 178.358 175.900 -0.029 0.000 1.152 64 Y CA 2.452 60.520 58.100 -0.053 0.000 1.136 64 Y CB -0.154 38.276 38.460 -0.050 0.000 0.975 64 Y HN 0.386 nan 8.280 nan 0.000 0.498 65 E N 0.144 120.300 120.200 -0.073 0.000 2.204 65 E HA -0.159 4.191 4.350 0.000 0.000 0.194 65 E C 2.279 178.807 176.600 -0.119 0.000 0.989 65 E CA 0.650 56.953 56.400 -0.162 0.000 0.824 65 E CB -0.195 29.517 29.700 0.020 0.000 0.756 65 E HN 0.641 nan 8.360 nan 0.000 0.477 66 A N 1.032 123.833 122.820 -0.032 0.000 1.873 66 A HA -0.116 4.204 4.320 0.000 0.000 0.215 66 A C 2.512 180.058 177.584 -0.064 0.000 1.186 66 A CA 0.944 52.998 52.037 0.027 0.000 0.616 66 A CB -0.649 18.475 19.000 0.206 0.000 0.823 66 A HN 0.093 nan 8.150 nan 0.000 0.442 67 V N -0.017 119.829 119.914 -0.113 0.000 2.255 67 V HA -0.259 3.861 4.120 0.000 0.000 0.247 67 V C 2.651 178.596 176.094 -0.249 0.000 1.051 67 V CA 2.538 64.733 62.300 -0.175 0.000 1.018 67 V CB -0.720 31.014 31.823 -0.148 0.000 0.641 67 V HN 0.627 nan 8.190 nan 0.000 0.445 68 E N 0.010 120.004 120.200 -0.343 0.000 2.085 68 E HA -0.193 4.157 4.350 0.000 0.000 0.194 68 E C 2.482 178.964 176.600 -0.197 0.000 0.994 68 E CA 1.643 57.842 56.400 -0.335 0.000 0.801 68 E CB -0.534 28.834 29.700 -0.553 0.000 0.743 68 E HN 0.536 nan 8.360 nan 0.000 0.453 69 S N -0.566 115.039 115.700 -0.158 0.000 2.343 69 S HA -0.137 4.333 4.470 0.000 0.000 0.219 69 S C 2.014 176.569 174.600 -0.075 0.000 1.033 69 S CA 1.309 59.462 58.200 -0.080 0.000 1.014 69 S CB -0.447 62.729 63.200 -0.039 0.000 0.915 69 S HN 0.340 nan 8.310 nan 0.000 0.435 70 L N 0.760 121.913 121.223 -0.117 0.000 2.127 70 L HA -0.113 4.227 4.340 0.000 0.000 0.211 70 L C 2.696 179.425 176.870 -0.234 0.000 1.089 70 L CA 1.456 56.206 54.840 -0.151 0.000 0.757 70 L CB -0.336 41.594 42.059 -0.216 0.000 0.899 70 L HN 0.337 nan 8.230 nan 0.000 0.434 71 K N -0.601 119.626 120.400 -0.288 0.000 2.148 71 K HA -0.128 4.192 4.320 0.000 0.000 0.204 71 K C 2.199 178.818 176.600 0.033 0.000 1.050 71 K CA 1.028 57.194 56.287 -0.201 0.000 0.942 71 K CB 0.064 32.473 32.500 -0.152 0.000 0.724 71 K HN 0.292 nan 8.250 nan 0.000 0.446 72 R N 0.286 120.789 120.500 0.006 0.000 2.055 72 R HA -0.001 4.339 4.340 0.000 0.000 0.228 72 R C 1.741 178.093 176.300 0.086 0.000 1.143 72 R CA 1.336 57.465 56.100 0.049 0.000 0.945 72 R CB -0.297 30.018 30.300 0.026 0.000 0.841 72 R HN 0.181 nan 8.270 nan 0.000 0.429 73 N N 0.385 119.131 118.700 0.078 0.000 2.416 73 N HA -0.047 4.693 4.740 0.000 0.000 0.177 73 N C 0.411 176.020 175.510 0.165 0.000 1.036 73 N CA 0.488 53.607 53.050 0.115 0.000 0.901 73 N CB 0.215 38.764 38.487 0.104 0.000 0.976 73 N HN 0.094 nan 8.380 nan 0.000 0.444 74 K N -0.673 119.840 120.400 0.188 0.000 3.495 74 K HA -0.186 4.135 4.320 0.000 0.000 0.288 74 K C 0.130 176.884 176.600 0.258 0.000 0.908 74 K CA 1.121 57.596 56.287 0.314 0.000 1.231 74 K CB -1.308 31.371 32.500 0.298 0.000 1.399 74 K HN 0.286 nan 8.250 nan 0.000 0.465 75 I N 0.232 120.921 120.570 0.198 0.000 2.689 75 I HA 0.593 4.763 4.170 0.000 0.000 0.299 75 I C 0.482 176.696 176.117 0.162 0.000 1.059 75 I CA -0.579 60.840 61.300 0.199 0.000 1.055 75 I CB 2.357 40.500 38.000 0.240 0.000 1.243 75 I HN 0.190 nan 8.210 nan 0.000 0.425 76 G N 5.164 114.064 108.800 0.166 0.000 2.690 76 G HA2 0.647 4.607 3.960 0.000 0.000 0.291 76 G HA3 0.647 4.607 3.960 0.000 0.000 0.291 76 G C -2.043 172.957 174.900 0.167 0.000 1.403 76 G CA -0.402 44.775 45.100 0.129 0.000 0.864 76 G HN 0.389 nan 8.290 nan 0.000 0.480 77 L N 1.068 122.345 121.223 0.089 0.000 2.439 77 L HA 0.711 5.051 4.340 0.000 0.000 0.270 77 L C -0.939 175.858 176.870 -0.122 0.000 0.972 77 L CA -0.707 54.145 54.840 0.021 0.000 0.836 77 L CB 1.680 43.744 42.059 0.009 0.000 1.255 77 L HN 0.932 nan 8.230 nan 0.000 0.404 78 K N 2.694 123.000 120.400 -0.158 0.000 2.512 78 K HA 0.796 5.116 4.320 0.000 0.000 0.263 78 K C -0.478 175.963 176.600 -0.265 0.000 0.966 78 K CA -0.731 55.397 56.287 -0.264 0.000 0.851 78 K CB 2.134 34.427 32.500 -0.345 0.000 1.395 78 K HN 0.476 nan 8.250 nan 0.000 0.440 79 G N 1.021 109.626 108.800 -0.324 0.000 2.574 79 G HA2 0.412 4.372 3.960 0.000 0.000 0.248 79 G HA3 0.412 4.372 3.960 0.000 0.000 0.248 79 G C -0.882 173.829 174.900 -0.315 0.000 1.422 79 G CA -0.888 44.052 45.100 -0.267 0.000 1.051 79 G HN 0.290 nan 8.290 nan 0.000 0.560 80 L N -0.224 120.863 121.223 -0.227 0.000 2.331 80 L HA 0.447 4.787 4.340 0.000 0.000 0.275 80 L C -0.410 176.386 176.870 -0.123 0.000 1.022 80 L CA -0.784 53.959 54.840 -0.162 0.000 0.812 80 L CB 1.553 43.584 42.059 -0.048 0.000 1.257 80 L HN 0.500 nan 8.230 nan 0.000 0.435 81 W N 0.812 122.113 121.300 0.003 0.000 2.213 81 W HA 0.230 4.890 4.660 0.000 0.000 0.356 81 W C 0.236 176.801 176.519 0.077 0.000 1.273 81 W CA -0.326 57.038 57.345 0.033 0.000 1.391 81 W CB 0.687 30.153 29.460 0.009 0.000 1.187 81 W HN 0.534 nan 8.180 nan 0.000 0.649 82 H N -0.257 118.990 119.070 0.296 0.000 2.481 82 H HA 0.398 4.954 4.556 0.000 0.000 0.339 82 H C -0.813 174.619 175.328 0.175 0.000 1.131 82 H CA 0.389 56.542 56.048 0.175 0.000 1.301 82 H CB 1.067 30.908 29.762 0.131 0.000 1.476 82 H HN 0.057 nan 8.280 nan 0.000 0.529 83 T N 6.755 120.897 114.554 -0.686 0.000 2.841 83 T HA 0.305 4.655 4.350 0.000 0.000 0.285 83 T C -2.561 171.760 174.700 -0.632 0.000 0.991 83 T CA -1.323 60.507 62.100 -0.451 0.000 0.966 83 T CB 1.365 70.094 68.868 -0.232 0.000 0.962 83 T HN 0.534 nan 8.240 nan 0.000 0.438 84 P HA 0.390 nan 4.420 nan 0.000 0.270 84 P C 0.093 177.272 177.300 -0.201 0.000 1.223 84 P CA -0.429 62.516 63.100 -0.259 0.000 0.785 84 P CB 0.561 32.060 31.700 -0.334 0.000 0.923 85 A N 0.815 123.566 122.820 -0.117 0.000 2.324 85 A HA 0.083 4.403 4.320 0.000 0.000 0.220 85 A C 0.649 178.184 177.584 -0.080 0.000 1.209 85 A CA -0.062 51.919 52.037 -0.095 0.000 0.918 85 A CB -0.463 18.502 19.000 -0.059 0.000 0.959 85 A HN 0.658 nan 8.150 nan 0.000 0.507 86 D N -0.655 119.698 120.400 -0.078 0.000 2.371 86 D HA 0.021 4.661 4.640 0.000 0.000 0.242 86 D C 0.095 176.350 176.300 -0.075 0.000 1.218 86 D CA -0.306 53.655 54.000 -0.065 0.000 0.945 86 D CB 0.674 41.441 40.800 -0.054 0.000 1.137 86 D HN 0.036 nan 8.370 nan 0.000 0.464 87 Q N -0.195 119.571 119.800 -0.057 0.000 2.123 87 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 87 Q C 1.696 177.663 176.000 -0.055 0.000 0.966 87 Q CA 1.383 57.154 55.803 -0.053 0.000 0.845 87 Q CB -0.397 28.318 28.738 -0.039 0.000 0.907 87 Q HN 0.730 nan 8.270 nan 0.000 0.439 88 T N -1.485 113.037 114.554 -0.054 0.000 3.206 88 T HA 0.367 4.717 4.350 0.000 0.000 0.253 88 T C 0.797 175.455 174.700 -0.069 0.000 1.042 88 T CA 0.034 62.105 62.100 -0.048 0.000 0.931 88 T CB 0.032 68.880 68.868 -0.033 0.000 1.029 88 T HN 0.136 nan 8.240 nan 0.000 0.564 89 G N 1.375 110.106 108.800 -0.115 0.000 2.606 89 G HA2 0.335 4.295 3.960 0.000 0.000 0.252 89 G HA3 0.335 4.295 3.960 0.000 0.000 0.252 89 G C 0.594 175.375 174.900 -0.198 0.000 1.206 89 G CA -0.507 44.459 45.100 -0.223 0.000 0.861 89 G HN 0.656 nan 8.290 nan 0.000 0.561 90 H N -1.094 117.937 119.070 -0.065 0.000 2.482 90 H HA 0.398 4.954 4.556 0.000 0.000 0.286 90 H C 1.204 176.477 175.328 -0.092 0.000 1.017 90 H CA -0.049 55.952 56.048 -0.078 0.000 1.322 90 H CB -0.235 29.473 29.762 -0.090 0.000 1.426 90 H HN 1.218 nan 8.280 nan 0.000 0.546 91 G N -0.405 108.420 108.800 0.042 0.000 2.697 91 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 91 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 91 G C 0.734 175.674 174.900 0.067 0.000 1.179 91 G CA 0.145 45.252 45.100 0.011 0.000 0.765 91 G HN 0.508 nan 8.290 nan 0.000 0.649 92 S N 0.820 116.498 115.700 -0.036 0.000 2.426 92 S HA -0.299 4.171 4.470 0.000 0.000 0.259 92 S C 2.591 177.194 174.600 0.005 0.000 1.096 92 S CA 4.104 62.288 58.200 -0.027 0.000 1.219 92 S CB -0.600 62.556 63.200 -0.074 0.000 1.124 92 S HN 2.664 nan 8.310 nan 0.000 0.436 93 L N -0.847 120.351 121.223 -0.041 0.000 4.914 93 L HA -0.244 4.097 4.340 0.000 0.000 0.443 93 L C 0.717 177.616 176.870 0.048 0.000 1.095 93 L CA 2.150 56.915 54.840 -0.126 0.000 0.975 93 L CB -2.773 39.051 42.059 -0.391 0.000 1.914 93 L HN 0.352 nan 8.230 nan 0.000 0.837 94 N N 0.687 119.502 118.700 0.192 0.000 2.220 94 N HA 0.055 4.795 4.740 0.000 0.000 0.182 94 N C 1.955 177.561 175.510 0.160 0.000 1.023 94 N CA 2.060 55.283 53.050 0.288 0.000 0.856 94 N CB -0.137 38.476 38.487 0.210 0.000 0.997 94 N HN 0.684 nan 8.380 nan 0.000 0.429 95 V N -0.382 119.592 119.914 0.100 0.000 2.427 95 V HA 0.037 4.157 4.120 0.000 0.000 0.248 95 V C 2.354 178.488 176.094 0.067 0.000 1.051 95 V CA 1.649 64.007 62.300 0.097 0.000 1.048 95 V CB -1.166 30.706 31.823 0.082 0.000 0.666 95 V HN 0.147 nan 8.190 nan 0.000 0.456 96 A N 0.940 123.780 122.820 0.033 0.000 1.892 96 A HA -0.218 4.102 4.320 0.000 0.000 0.218 96 A C 2.224 179.827 177.584 0.033 0.000 1.188 96 A CA 2.460 54.504 52.037 0.012 0.000 0.631 96 A CB -0.878 18.098 19.000 -0.040 0.000 0.822 96 A HN 0.663 nan 8.150 nan 0.000 0.447 97 L N -0.225 121.040 121.223 0.069 0.000 2.012 97 L HA -0.195 4.145 4.340 0.000 0.000 0.210 97 L C 2.538 179.438 176.870 0.049 0.000 1.073 97 L CA 2.295 57.187 54.840 0.087 0.000 0.748 97 L CB -0.499 41.683 42.059 0.205 0.000 0.891 97 L HN 0.395 nan 8.230 nan 0.000 0.431 98 R N -0.647 119.885 120.500 0.054 0.000 2.066 98 R HA -0.123 4.217 4.340 0.000 0.000 0.232 98 R C 2.319 178.654 176.300 0.058 0.000 1.131 98 R CA 1.587 57.708 56.100 0.036 0.000 0.955 98 R CB -0.369 29.947 30.300 0.027 0.000 0.851 98 R HN 0.309 nan 8.270 nan 0.000 0.432 99 K N 0.735 121.174 120.400 0.065 0.000 2.063 99 K HA -0.180 4.140 4.320 0.000 0.000 0.208 99 K C 2.119 178.761 176.600 0.070 0.000 1.048 99 K CA 1.459 57.788 56.287 0.070 0.000 0.928 99 K CB 0.016 32.552 32.500 0.061 0.000 0.713 99 K HN 0.239 nan 8.250 nan 0.000 0.442 100 Q N -0.066 119.766 119.800 0.054 0.000 2.378 100 Q HA 0.009 4.349 4.340 0.000 0.000 0.205 100 Q C 1.323 177.361 176.000 0.064 0.000 0.954 100 Q CA 0.614 56.447 55.803 0.051 0.000 0.901 100 Q CB 0.328 29.083 28.738 0.029 0.000 0.981 100 Q HN 0.309 nan 8.270 nan 0.000 0.483 101 L N -0.345 120.924 121.223 0.076 0.000 2.766 101 L HA 0.130 4.470 4.340 0.000 0.000 0.242 101 L C -0.047 176.979 176.870 0.260 0.000 1.136 101 L CA -0.258 54.672 54.840 0.149 0.000 0.933 101 L CB 0.484 42.554 42.059 0.017 0.000 1.241 101 L HN 0.081 nan 8.230 nan 0.000 0.522 102 D N 1.841 122.347 120.400 0.177 0.000 2.737 102 D HA -0.217 4.423 4.640 0.000 0.000 0.233 102 D C 0.278 176.712 176.300 0.223 0.000 1.155 102 D CA 0.631 54.749 54.000 0.197 0.000 0.667 102 D CB -0.748 40.168 40.800 0.194 0.000 1.060 102 D HN 0.314 nan 8.370 nan 0.000 0.427 103 I N 1.303 121.946 120.570 0.122 0.000 2.352 103 I HA -0.038 4.132 4.170 0.000 0.000 0.303 103 I C 1.567 177.625 176.117 -0.098 0.000 1.194 103 I CA -0.379 60.905 61.300 -0.027 0.000 1.518 103 I CB -0.719 37.235 38.000 -0.076 0.000 1.489 103 I HN 0.118 nan 8.210 nan 0.000 0.702 104 Y N 3.230 123.487 120.300 -0.072 0.000 2.523 104 Y HA 0.542 5.092 4.550 -0.000 0.000 0.279 104 Y C 0.858 176.636 175.900 -0.203 0.000 1.139 104 Y CA -0.553 57.485 58.100 -0.104 0.000 1.296 104 Y CB -0.016 38.402 38.460 -0.070 0.000 1.045 104 Y HN 0.403 nan 8.280 nan 0.000 0.538 105 A N 1.490 123.879 122.820 -0.717 0.000 2.304 105 A HA 0.456 4.776 4.320 0.000 0.000 0.314 105 A C -1.260 176.027 177.584 -0.496 0.000 1.187 105 A CA -0.772 50.819 52.037 -0.742 0.000 0.810 105 A CB 0.287 18.292 19.000 -1.659 0.000 1.183 105 A HN 0.504 nan 8.150 nan 0.000 0.487 106 N N 1.686 120.190 118.700 -0.326 0.000 2.421 106 N HA 0.551 5.291 4.740 0.000 0.000 0.285 106 N C -1.258 174.152 175.510 -0.168 0.000 1.027 106 N CA -0.240 52.672 53.050 -0.229 0.000 0.918 106 N CB 1.423 39.799 38.487 -0.185 0.000 1.152 106 N HN 0.294 nan 8.380 nan 0.000 0.485 107 V N 2.089 121.934 119.914 -0.115 0.000 2.448 107 V HA 0.786 4.906 4.120 0.000 0.000 0.295 107 V C -0.285 175.730 176.094 -0.132 0.000 1.025 107 V CA -0.828 61.402 62.300 -0.117 0.000 0.859 107 V CB 1.029 32.814 31.823 -0.064 0.000 0.988 107 V HN 0.863 nan 8.190 nan 0.000 0.431 108 A N 5.855 128.570 122.820 -0.174 0.000 2.342 108 A HA 0.900 5.220 4.320 0.000 0.000 0.323 108 A C -0.938 176.350 177.584 -0.493 0.000 1.125 108 A CA -0.563 51.266 52.037 -0.347 0.000 0.785 108 A CB 1.038 19.829 19.000 -0.347 0.000 1.221 108 A HN 0.808 nan 8.150 nan 0.000 0.463 109 L N 2.560 123.446 121.223 -0.562 0.000 2.295 109 L HA 0.412 4.752 4.340 0.000 0.000 0.281 109 L C -1.394 175.185 176.870 -0.485 0.000 1.018 109 L CA -0.040 54.578 54.840 -0.370 0.000 0.841 109 L CB 0.603 42.583 42.059 -0.132 0.000 1.218 109 L HN 0.692 nan 8.230 nan 0.000 0.424 110 F N 3.173 123.148 119.950 0.041 0.000 2.329 110 F HA 0.381 4.908 4.527 -0.000 0.000 0.362 110 F C 0.434 176.265 175.800 0.052 0.000 1.113 110 F CA -0.502 57.521 58.000 0.038 0.000 1.212 110 F CB 0.710 39.723 39.000 0.022 0.000 1.509 110 F HN 0.334 nan 8.300 nan 0.000 0.546 111 K N 2.449 122.947 120.400 0.164 0.000 2.413 111 K HA 0.428 4.748 4.320 0.000 0.000 0.257 111 K C -0.179 176.504 176.600 0.138 0.000 0.946 111 K CA -0.559 55.817 56.287 0.149 0.000 0.823 111 K CB 1.276 33.856 32.500 0.135 0.000 1.109 111 K HN 0.561 nan 8.250 nan 0.000 0.427 112 S N 3.737 119.515 115.700 0.129 0.000 2.584 112 S HA 0.283 4.753 4.470 0.000 0.000 0.270 112 S C 0.191 174.854 174.600 0.105 0.000 1.346 112 S CA -0.620 57.643 58.200 0.105 0.000 1.018 112 S CB 0.541 63.797 63.200 0.095 0.000 0.899 112 S HN 0.494 nan 8.310 nan 0.000 0.542 113 L N 1.311 122.577 121.223 0.072 0.000 2.342 113 L HA 0.474 4.814 4.340 0.000 0.000 0.271 113 L C 1.413 178.322 176.870 0.064 0.000 1.008 113 L CA -0.931 53.944 54.840 0.058 0.000 0.818 113 L CB 1.501 43.541 42.059 -0.031 0.000 1.296 113 L HN 0.776 nan 8.230 nan 0.000 0.427 114 K N 1.952 122.404 120.400 0.088 0.000 2.009 114 K HA -0.119 4.201 4.320 0.000 0.000 0.210 114 K C 1.351 177.986 176.600 0.058 0.000 1.049 114 K CA 1.704 58.039 56.287 0.080 0.000 0.929 114 K CB -0.135 32.421 32.500 0.094 0.000 0.714 114 K HN 0.873 nan 8.250 nan 0.000 0.440 115 G N 0.189 109.021 108.800 0.052 0.000 3.424 115 G HA2 0.241 4.201 3.960 0.000 0.000 0.263 115 G HA3 0.241 4.201 3.960 0.000 0.000 0.263 115 G C -0.816 174.102 174.900 0.031 0.000 1.310 115 G CA -0.291 44.836 45.100 0.045 0.000 1.089 115 G HN 0.056 nan 8.290 nan 0.000 0.534 116 V N 0.496 120.427 119.914 0.027 0.000 2.525 116 V HA 0.264 4.384 4.120 0.000 0.000 0.299 116 V C -0.331 175.776 176.094 0.021 0.000 1.034 116 V CA -1.501 60.808 62.300 0.016 0.000 0.863 116 V CB 1.796 33.623 31.823 0.007 0.000 0.999 116 V HN 0.506 nan 8.190 nan 0.000 0.423 117 K N 2.247 122.656 120.400 0.014 0.000 2.382 117 K HA 0.470 4.790 4.320 0.000 0.000 0.286 117 K C 0.149 176.758 176.600 0.014 0.000 1.062 117 K CA -0.092 56.204 56.287 0.015 0.000 1.000 117 K CB 0.234 32.739 32.500 0.010 0.000 0.954 117 K HN 0.775 nan 8.250 nan 0.000 0.470 118 T N -0.554 114.013 114.554 0.022 0.000 2.907 118 T HA 0.313 4.663 4.350 0.000 0.000 0.292 118 T C 0.737 175.450 174.700 0.022 0.000 1.043 118 T CA -1.228 60.884 62.100 0.020 0.000 1.003 118 T CB 2.026 70.910 68.868 0.026 0.000 1.084 118 T HN 0.671 nan 8.240 nan 0.000 0.483 119 R N 0.472 120.981 120.500 0.015 0.000 2.096 119 R HA 0.131 4.471 4.340 0.000 0.000 0.235 119 R C -0.054 176.263 176.300 0.028 0.000 1.127 119 R CA 1.247 57.356 56.100 0.016 0.000 0.968 119 R CB -0.337 29.967 30.300 0.007 0.000 0.861 119 R HN 0.727 nan 8.270 nan 0.000 0.440 120 I N 1.309 121.897 120.570 0.030 0.000 2.418 120 I HA 0.388 4.558 4.170 0.000 0.000 0.287 120 I C -2.416 173.748 176.117 0.079 0.000 1.008 120 I CA -2.689 58.647 61.300 0.060 0.000 1.104 120 I CB 1.900 39.921 38.000 0.033 0.000 1.264 120 I HN -0.029 nan 8.210 nan 0.000 0.438 121 P HA 0.474 nan 4.420 nan 0.000 0.285 121 P C -1.107 176.327 177.300 0.223 0.000 1.285 121 P CA -0.468 62.709 63.100 0.129 0.000 0.854 121 P CB 0.681 32.438 31.700 0.094 0.000 1.180 122 D N -1.002 119.506 120.400 0.180 0.000 2.760 122 D HA -0.168 4.472 4.640 0.000 0.000 0.244 122 D C -0.483 176.019 176.300 0.336 0.000 1.123 122 D CA 0.901 55.026 54.000 0.207 0.000 0.719 122 D CB -1.347 39.535 40.800 0.137 0.000 1.045 122 D HN 0.385 nan 8.370 nan 0.000 0.426 123 I N -0.328 120.364 120.570 0.204 0.000 2.433 123 I HA 0.483 4.653 4.170 0.000 0.000 0.292 123 I C -1.101 175.094 176.117 0.131 0.000 1.001 123 I CA -0.623 60.741 61.300 0.108 0.000 1.119 123 I CB 1.824 39.793 38.000 -0.052 0.000 1.289 123 I HN -0.163 nan 8.210 nan 0.000 0.438 124 D N 8.201 128.687 120.400 0.144 0.000 2.328 124 D HA 0.403 5.043 4.640 0.000 0.000 0.243 124 D C -1.685 174.716 176.300 0.167 0.000 1.324 124 D CA -0.223 53.870 54.000 0.156 0.000 0.966 124 D CB 0.993 41.880 40.800 0.146 0.000 1.324 124 D HN 0.516 nan 8.370 nan 0.000 0.549 125 L N 0.425 121.766 121.223 0.196 0.000 2.393 125 L HA 0.760 5.100 4.340 0.000 0.000 0.260 125 L C -1.145 175.880 176.870 0.258 0.000 1.002 125 L CA -0.891 54.075 54.840 0.210 0.000 0.818 125 L CB 1.805 43.983 42.059 0.197 0.000 1.369 125 L HN 0.094 nan 8.230 nan 0.000 0.412 126 I N 1.755 122.445 120.570 0.201 0.000 2.509 126 I HA 0.637 4.807 4.170 0.000 0.000 0.293 126 I C -0.982 175.206 176.117 0.118 0.000 1.020 126 I CA -1.115 60.275 61.300 0.150 0.000 1.088 126 I CB 2.320 40.379 38.000 0.099 0.000 1.267 126 I HN 0.378 nan 8.210 nan 0.000 0.430 127 V N 6.940 126.927 119.914 0.123 0.000 2.376 127 V HA 0.434 4.554 4.120 0.000 0.000 0.287 127 V C -0.082 176.003 176.094 -0.014 0.000 1.015 127 V CA -0.382 61.968 62.300 0.083 0.000 0.834 127 V CB 1.725 33.670 31.823 0.204 0.000 1.001 127 V HN 0.460 nan 8.190 nan 0.000 0.428 128 I N 6.358 126.897 120.570 -0.052 0.000 2.321 128 I HA 0.585 4.755 4.170 0.000 0.000 0.291 128 I C 0.291 176.382 176.117 -0.043 0.000 0.998 128 I CA -0.479 60.777 61.300 -0.074 0.000 1.227 128 I CB 1.295 39.260 38.000 -0.058 0.000 1.368 128 I HN 0.692 nan 8.210 nan 0.000 0.466 129 R N 4.940 125.389 120.500 -0.084 0.000 2.803 129 R HA 0.510 4.850 4.340 0.000 0.000 0.276 129 R C -0.690 175.543 176.300 -0.112 0.000 0.978 129 R CA -0.819 55.223 56.100 -0.096 0.000 0.939 129 R CB 2.057 32.263 30.300 -0.156 0.000 1.179 129 R HN 0.385 nan 8.270 nan 0.000 0.472 130 E N 1.528 121.681 120.200 -0.078 0.000 2.313 130 E HA 0.078 4.428 4.350 0.000 0.000 0.276 130 E C -0.463 176.054 176.600 -0.139 0.000 1.031 130 E CA -0.186 56.188 56.400 -0.045 0.000 0.857 130 E CB 1.135 30.859 29.700 0.040 0.000 1.040 130 E HN 0.638 nan 8.360 nan 0.000 0.408 131 N N 1.248 119.900 118.700 -0.080 0.000 2.415 131 N HA -0.067 4.673 4.740 0.000 0.000 0.174 131 N C 1.339 176.850 175.510 0.001 0.000 1.048 131 N CA 1.087 54.083 53.050 -0.089 0.000 0.895 131 N CB 0.359 38.809 38.487 -0.061 0.000 1.036 131 N HN 0.541 nan 8.380 nan 0.000 0.449 132 T N -3.135 111.442 114.554 0.038 0.000 3.040 132 T HA 0.263 4.614 4.350 0.000 0.000 0.250 132 T C 0.767 175.508 174.700 0.069 0.000 1.058 132 T CA 0.061 62.206 62.100 0.075 0.000 0.988 132 T CB 1.146 70.061 68.868 0.079 0.000 0.993 132 T HN 0.029 nan 8.240 nan 0.000 0.519 133 E N -0.499 119.723 120.200 0.036 0.000 2.475 133 E HA 0.538 4.888 4.350 0.000 0.000 0.221 133 E C 0.776 177.376 176.600 -0.000 0.000 0.793 133 E CA -0.338 56.078 56.400 0.026 0.000 0.922 133 E CB 1.241 30.951 29.700 0.017 0.000 1.778 133 E HN 0.287 nan 8.360 nan 0.000 0.392 134 G N 0.868 109.650 108.800 -0.030 0.000 2.550 134 G HA2 -0.338 3.622 3.960 0.000 0.000 0.277 134 G HA3 -0.338 3.622 3.960 0.000 0.000 0.277 134 G C 0.504 175.391 174.900 -0.022 0.000 1.190 134 G CA 0.580 45.628 45.100 -0.088 0.000 0.971 134 G HN 0.648 nan 8.290 nan 0.000 0.559 135 E N 0.284 120.472 120.200 -0.021 0.000 2.511 135 E HA 0.094 4.444 4.350 0.000 0.000 0.196 135 E C 1.427 178.164 176.600 0.229 0.000 1.066 135 E CA 0.720 57.163 56.400 0.071 0.000 0.871 135 E CB 0.067 29.790 29.700 0.037 0.000 0.863 135 E HN 0.389 nan 8.360 nan 0.000 0.520 136 F N 2.134 122.032 119.950 -0.087 0.000 2.660 136 F HA 0.107 4.634 4.527 0.001 0.000 0.302 136 F C 1.989 177.763 175.800 -0.043 0.000 1.103 136 F CA -0.362 57.601 58.000 -0.063 0.000 1.340 136 F CB 0.067 39.029 39.000 -0.063 0.000 1.048 136 F HN -0.014 nan 8.300 nan 0.000 0.551 137 S N -1.016 114.751 115.700 0.112 0.000 2.489 137 S HA 0.123 4.594 4.470 0.000 0.000 0.228 137 S C 1.828 176.442 174.600 0.023 0.000 0.995 137 S CA 0.487 58.723 58.200 0.059 0.000 0.934 137 S CB -0.614 62.611 63.200 0.041 0.000 0.771 137 S HN 0.479 nan 8.310 nan 0.000 0.522 138 G N 1.234 110.032 108.800 -0.005 0.000 2.338 138 G HA2 -0.231 3.729 3.960 0.000 0.000 0.296 138 G HA3 -0.231 3.729 3.960 0.000 0.000 0.296 138 G C -0.301 174.592 174.900 -0.012 0.000 1.040 138 G CA 0.459 45.539 45.100 -0.033 0.000 1.004 138 G HN 0.589 nan 8.290 nan 0.000 0.509 139 L N 0.510 121.734 121.223 0.001 0.000 2.298 139 L HA 0.675 5.015 4.340 0.000 0.000 0.284 139 L C 0.335 177.213 176.870 0.013 0.000 1.013 139 L CA -0.615 54.238 54.840 0.022 0.000 0.824 139 L CB 1.234 43.316 42.059 0.038 0.000 1.221 139 L HN 0.585 nan 8.230 nan 0.000 0.418 140 E N 3.347 123.559 120.200 0.020 0.000 2.392 140 E HA 0.571 4.921 4.350 0.000 0.000 0.279 140 E C -1.648 174.969 176.600 0.029 0.000 0.964 140 E CA -0.932 55.444 56.400 -0.040 0.000 0.777 140 E CB 2.523 32.177 29.700 -0.076 0.000 1.249 140 E HN 0.613 nan 8.360 nan 0.000 0.449 141 H N -0.159 118.903 119.070 -0.014 0.000 3.017 141 H HA 0.456 5.012 4.556 0.000 0.000 0.346 141 H C -1.406 173.915 175.328 -0.012 0.000 1.286 141 H CA -0.931 55.109 56.048 -0.013 0.000 1.120 141 H CB 2.057 31.813 29.762 -0.010 0.000 1.860 141 H HN 0.672 nan 8.280 nan 0.000 0.542 142 E N 1.532 121.816 120.200 0.139 0.000 2.141 142 E HA 0.235 4.585 4.350 0.000 0.000 0.259 142 E C 0.314 176.996 176.600 0.136 0.000 0.883 142 E CA -0.327 56.120 56.400 0.077 0.000 0.744 142 E CB 1.274 30.993 29.700 0.032 0.000 1.150 142 E HN 0.685 nan 8.360 nan 0.000 0.420 143 S N 2.874 118.675 115.700 0.167 0.000 2.349 143 S HA -0.102 4.368 4.470 0.000 0.000 0.216 143 S C 1.191 175.827 174.600 0.059 0.000 1.033 143 S CA 1.098 59.377 58.200 0.131 0.000 1.021 143 S CB -0.639 62.637 63.200 0.126 0.000 0.968 143 S HN 0.387 nan 8.310 nan 0.000 0.426 144 V N -1.106 118.833 119.914 0.042 0.000 2.994 144 V HA 0.625 4.745 4.120 0.000 0.000 0.318 144 V C -2.947 173.158 176.094 0.018 0.000 1.085 144 V CA -3.143 59.171 62.300 0.024 0.000 0.998 144 V CB 0.984 32.817 31.823 0.017 0.000 1.063 144 V HN 0.186 nan 8.190 nan 0.000 0.447 145 P HA 0.221 nan 4.420 nan 0.000 0.264 145 P C 0.860 178.161 177.300 0.002 0.000 1.193 145 P CA 1.673 64.776 63.100 0.005 0.000 0.763 145 P CB 0.727 32.429 31.700 0.003 0.000 0.810 146 G N 1.710 110.509 108.800 -0.002 0.000 2.195 146 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 146 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 146 G C -0.176 174.719 174.900 -0.008 0.000 0.984 146 G CA -0.079 45.017 45.100 -0.006 0.000 0.633 146 G HN 0.549 nan 8.290 nan 0.000 0.525 147 V N 1.151 121.062 119.914 -0.005 0.000 2.378 147 V HA 0.687 4.807 4.120 0.000 0.000 0.288 147 V C 0.050 176.130 176.094 -0.023 0.000 1.016 147 V CA -0.792 61.502 62.300 -0.010 0.000 0.840 147 V CB 1.791 33.615 31.823 0.003 0.000 0.994 147 V HN 0.282 nan 8.190 nan 0.000 0.431 148 V N 4.530 124.414 119.914 -0.050 0.000 2.540 148 V HA 0.500 4.620 4.120 0.000 0.000 0.302 148 V C -0.274 175.731 176.094 -0.149 0.000 1.035 148 V CA -0.635 61.608 62.300 -0.096 0.000 0.873 148 V CB 2.152 33.928 31.823 -0.078 0.000 0.992 148 V HN 0.916 nan 8.190 nan 0.000 0.428 149 E N 1.995 122.013 120.200 -0.303 0.000 2.176 149 E HA 0.492 4.842 4.350 0.000 0.000 0.267 149 E C -0.802 175.597 176.600 -0.335 0.000 0.893 149 E CA -0.295 55.907 56.400 -0.330 0.000 0.761 149 E CB 2.017 31.474 29.700 -0.405 0.000 1.133 149 E HN 0.606 nan 8.360 nan 0.000 0.409 150 S N 4.267 119.864 115.700 -0.172 0.000 2.433 150 S HA 0.400 4.870 4.470 0.000 0.000 0.310 150 S C -0.568 173.992 174.600 -0.067 0.000 1.097 150 S CA -0.726 57.406 58.200 -0.112 0.000 1.103 150 S CB 0.185 63.340 63.200 -0.075 0.000 0.992 150 S HN 0.397 nan 8.310 nan 0.000 0.469 151 L N 5.084 126.285 121.223 -0.036 0.000 2.290 151 L HA 0.508 4.848 4.340 0.000 0.000 0.284 151 L C 0.374 177.247 176.870 0.004 0.000 1.078 151 L CA -0.405 54.436 54.840 0.002 0.000 0.815 151 L CB 0.861 42.944 42.059 0.039 0.000 1.162 151 L HN 0.588 nan 8.230 nan 0.000 0.435 152 K N 3.745 124.148 120.400 0.004 0.000 2.334 152 K HA 0.480 4.800 4.320 0.000 0.000 0.265 152 K C -1.183 175.421 176.600 0.007 0.000 1.039 152 K CA -0.552 55.735 56.287 0.001 0.000 0.920 152 K CB 1.335 33.828 32.500 -0.013 0.000 1.160 152 K HN 0.382 nan 8.250 nan 0.000 0.451 153 V N 5.591 125.512 119.914 0.012 0.000 2.509 153 V HA 0.394 4.514 4.120 0.000 0.000 0.284 153 V C 0.057 176.161 176.094 0.017 0.000 1.047 153 V CA -0.430 61.881 62.300 0.018 0.000 0.952 153 V CB 1.429 33.266 31.823 0.023 0.000 0.988 153 V HN 0.809 nan 8.190 nan 0.000 0.469 154 M N 4.660 124.277 119.600 0.029 0.000 2.213 154 M HA 0.403 4.883 4.480 0.000 0.000 0.286 154 M C -0.465 175.864 176.300 0.049 0.000 1.008 154 M CA -0.278 55.051 55.300 0.048 0.000 0.937 154 M CB 1.953 34.593 32.600 0.066 0.000 1.600 154 M HN 0.809 nan 8.290 nan 0.000 0.450 155 T N -0.913 113.669 114.554 0.046 0.000 2.876 155 T HA 0.516 4.867 4.350 0.000 0.000 0.289 155 T C 0.824 175.539 174.700 0.025 0.000 1.014 155 T CA -0.841 61.277 62.100 0.030 0.000 0.986 155 T CB 2.629 71.507 68.868 0.017 0.000 1.021 155 T HN 0.856 nan 8.240 nan 0.000 0.458 156 R N 2.074 122.584 120.500 0.018 0.000 2.096 156 R HA -0.054 4.286 4.340 0.000 0.000 0.240 156 R C -1.104 175.192 176.300 -0.008 0.000 1.139 156 R CA 1.853 57.958 56.100 0.008 0.000 0.952 156 R CB -1.637 28.667 30.300 0.007 0.000 0.854 156 R HN 0.498 nan 8.270 nan 0.000 0.436 157 P HA -0.150 nan 4.420 nan 0.000 0.214 157 P C 0.540 177.802 177.300 -0.063 0.000 1.163 157 P CA 1.631 64.711 63.100 -0.033 0.000 0.883 157 P CB -0.082 31.600 31.700 -0.029 0.000 0.788 158 K N -1.224 119.140 120.400 -0.060 0.000 2.209 158 K HA -0.064 4.256 4.320 0.000 0.000 0.204 158 K C 1.867 178.428 176.600 -0.066 0.000 1.048 158 K CA 1.521 57.753 56.287 -0.093 0.000 0.940 158 K CB -0.486 31.988 32.500 -0.044 0.000 0.729 158 K HN 0.173 nan 8.250 nan 0.000 0.451 159 T N 0.423 114.964 114.554 -0.021 0.000 2.937 159 T HA -0.041 4.309 4.350 0.000 0.000 0.260 159 T C 1.447 176.111 174.700 -0.060 0.000 1.051 159 T CA 0.753 62.842 62.100 -0.019 0.000 1.141 159 T CB 0.046 68.917 68.868 0.005 0.000 0.879 159 T HN 0.257 nan 8.240 nan 0.000 0.459 160 E N 0.961 121.137 120.200 -0.039 0.000 2.110 160 E HA -0.114 4.236 4.350 0.000 0.000 0.193 160 E C 2.388 178.993 176.600 0.008 0.000 0.988 160 E CA 0.721 57.115 56.400 -0.010 0.000 0.804 160 E CB -0.014 29.687 29.700 0.001 0.000 0.745 160 E HN 0.276 nan 8.360 nan 0.000 0.458 161 R N 0.535 121.006 120.500 -0.049 0.000 2.082 161 R HA -0.190 4.150 4.340 0.000 0.000 0.234 161 R C 2.379 178.720 176.300 0.068 0.000 1.136 161 R CA 1.582 57.632 56.100 -0.083 0.000 0.935 161 R CB -0.336 29.729 30.300 -0.391 0.000 0.842 161 R HN 0.141 nan 8.270 nan 0.000 0.430 162 I N 0.841 121.445 120.570 0.057 0.000 2.286 162 I HA -0.160 4.010 4.170 0.000 0.000 0.248 162 I C 2.061 178.263 176.117 0.143 0.000 1.115 162 I CA 1.568 62.982 61.300 0.191 0.000 1.392 162 I CB -0.300 37.783 38.000 0.138 0.000 1.065 162 I HN 0.321 nan 8.210 nan 0.000 0.418 163 A N 0.717 123.557 122.820 0.033 0.000 1.883 163 A HA -0.245 4.075 4.320 0.000 0.000 0.217 163 A C 2.468 180.126 177.584 0.123 0.000 1.186 163 A CA 1.960 54.001 52.037 0.005 0.000 0.624 163 A CB -0.675 18.338 19.000 0.022 0.000 0.822 163 A HN 0.461 nan 8.150 nan 0.000 0.444 164 R N -2.051 118.559 120.500 0.185 0.000 2.075 164 R HA -0.078 4.262 4.340 0.000 0.000 0.232 164 R C 2.081 178.475 176.300 0.157 0.000 1.126 164 R CA 1.398 57.615 56.100 0.195 0.000 0.963 164 R CB -0.629 29.826 30.300 0.259 0.000 0.858 164 R HN 0.607 nan 8.270 nan 0.000 0.435 165 F N 1.962 121.974 119.950 0.103 0.000 2.091 165 F HA -0.293 4.235 4.527 0.001 0.000 0.299 165 F C 2.342 178.161 175.800 0.031 0.000 1.103 165 F CA 1.702 59.764 58.000 0.104 0.000 1.228 165 F CB -0.286 38.810 39.000 0.161 0.000 0.984 165 F HN 0.009 nan 8.300 nan 0.000 0.477 166 A N 0.116 123.010 122.820 0.123 0.000 1.877 166 A HA -0.160 4.160 4.320 0.000 0.000 0.216 166 A C 2.060 179.487 177.584 -0.262 0.000 1.186 166 A CA 1.855 53.821 52.037 -0.118 0.000 0.620 166 A CB -1.491 17.347 19.000 -0.270 0.000 0.822 166 A HN 0.435 nan 8.150 nan 0.000 0.443 167 F N 0.628 120.426 119.950 -0.254 0.000 2.113 167 F HA -0.133 4.394 4.527 0.001 0.000 0.297 167 F C 2.193 177.801 175.800 -0.320 0.000 1.103 167 F CA 1.527 59.251 58.000 -0.460 0.000 1.248 167 F CB -0.684 37.586 39.000 -1.217 0.000 0.999 167 F HN 0.185 nan 8.300 nan 0.000 0.475 168 D N -0.211 120.126 120.400 -0.103 0.000 2.133 168 D HA -0.262 4.378 4.640 0.000 0.000 0.192 168 D C 2.131 178.396 176.300 -0.058 0.000 1.001 168 D CA 1.435 55.450 54.000 0.024 0.000 0.844 168 D CB -0.827 39.978 40.800 0.008 0.000 0.944 168 D HN 0.238 nan 8.370 nan 0.000 0.447 169 F N 1.327 121.084 119.950 -0.320 0.000 2.102 169 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 169 F C 2.249 178.054 175.800 0.008 0.000 1.105 169 F CA 1.709 59.567 58.000 -0.237 0.000 1.239 169 F CB -0.237 38.497 39.000 -0.443 0.000 0.991 169 F HN -0.053 nan 8.300 nan 0.000 0.474 170 A N -0.181 122.774 122.820 0.225 0.000 1.933 170 A HA -0.203 4.117 4.320 0.000 0.000 0.218 170 A C 2.292 179.932 177.584 0.093 0.000 1.175 170 A CA 1.768 53.920 52.037 0.192 0.000 0.628 170 A CB -0.746 18.356 19.000 0.171 0.000 0.814 170 A HN 0.453 nan 8.150 nan 0.000 0.444 171 K N -0.197 120.245 120.400 0.070 0.000 2.025 171 K HA -0.150 4.170 4.320 0.000 0.000 0.207 171 K C 2.207 178.759 176.600 -0.081 0.000 1.049 171 K CA 1.642 57.956 56.287 0.044 0.000 0.933 171 K CB -0.170 32.397 32.500 0.112 0.000 0.714 171 K HN 0.460 nan 8.250 nan 0.000 0.438 172 K N -0.301 119.972 120.400 -0.213 0.000 2.103 172 K HA -0.169 4.151 4.320 0.000 0.000 0.207 172 K C 0.556 176.786 176.600 -0.617 0.000 1.048 172 K CA 1.499 57.507 56.287 -0.466 0.000 0.930 172 K CB -0.003 32.080 32.500 -0.694 0.000 0.716 172 K HN 0.196 nan 8.250 nan 0.000 0.444 173 Y N 1.406 121.536 120.300 -0.283 0.000 2.756 173 Y HA 0.257 4.807 4.550 0.000 0.000 0.300 173 Y C -0.477 175.360 175.900 -0.105 0.000 1.113 173 Y CA -0.776 57.180 58.100 -0.241 0.000 1.291 173 Y CB 0.070 38.282 38.460 -0.413 0.000 1.175 173 Y HN 0.065 nan 8.280 nan 0.000 0.534 174 N N 2.148 120.854 118.700 0.011 0.000 2.678 174 N HA -0.206 4.534 4.740 0.000 0.000 0.268 174 N C -0.809 174.750 175.510 0.082 0.000 1.010 174 N CA 0.626 53.700 53.050 0.040 0.000 0.784 174 N CB -0.388 38.115 38.487 0.026 0.000 0.905 174 N HN 0.287 nan 8.380 nan 0.000 0.552 175 R N 1.107 121.671 120.500 0.107 0.000 2.346 175 R HA 0.212 4.552 4.340 0.000 0.000 0.311 175 R C 1.223 177.598 176.300 0.125 0.000 0.983 175 R CA -0.644 55.535 56.100 0.131 0.000 0.880 175 R CB 1.594 31.999 30.300 0.175 0.000 1.100 175 R HN 0.145 nan 8.270 nan 0.000 0.453 176 K N 0.283 120.753 120.400 0.117 0.000 2.262 176 K HA 0.182 4.503 4.320 0.000 0.000 0.200 176 K C -0.255 176.423 176.600 0.131 0.000 1.049 176 K CA 0.842 57.196 56.287 0.112 0.000 0.979 176 K CB 0.614 33.167 32.500 0.089 0.000 0.773 176 K HN 0.421 nan 8.250 nan 0.000 0.474 177 S N -0.366 115.416 115.700 0.138 0.000 2.500 177 S HA 0.579 5.049 4.470 0.000 0.000 0.301 177 S C -1.393 173.294 174.600 0.145 0.000 1.092 177 S CA -0.878 57.411 58.200 0.148 0.000 1.030 177 S CB 2.430 65.713 63.200 0.140 0.000 1.031 177 S HN -0.134 nan 8.310 nan 0.000 0.483 178 V N 2.858 122.861 119.914 0.148 0.000 2.483 178 V HA 0.565 4.685 4.120 0.000 0.000 0.297 178 V C -0.531 175.613 176.094 0.084 0.000 1.027 178 V CA -0.449 61.885 62.300 0.056 0.000 0.855 178 V CB 2.080 33.828 31.823 -0.124 0.000 0.995 178 V HN 0.965 nan 8.190 nan 0.000 0.424 179 T N 4.029 118.625 114.554 0.071 0.000 2.824 179 T HA 0.694 5.044 4.350 0.000 0.000 0.282 179 T C -0.060 174.697 174.700 0.094 0.000 0.993 179 T CA -0.352 61.816 62.100 0.114 0.000 0.967 179 T CB 1.726 70.693 68.868 0.164 0.000 0.960 179 T HN 0.858 nan 8.240 nan 0.000 0.441 180 A N 3.106 126.016 122.820 0.152 0.000 2.276 180 A HA 0.653 4.973 4.320 0.000 0.000 0.300 180 A C 0.015 177.792 177.584 0.321 0.000 1.235 180 A CA -0.544 51.640 52.037 0.246 0.000 0.867 180 A CB 0.215 19.351 19.000 0.227 0.000 1.137 180 A HN 0.707 nan 8.150 nan 0.000 0.527 181 V N 4.606 124.686 119.914 0.276 0.000 2.465 181 V HA 0.567 4.687 4.120 0.000 0.000 0.279 181 V C 0.108 176.332 176.094 0.217 0.000 1.045 181 V CA 0.043 62.423 62.300 0.132 0.000 0.938 181 V CB 0.529 32.348 31.823 -0.006 0.000 0.986 181 V HN 1.218 nan 8.190 nan 0.000 0.467 182 H N 2.745 121.799 119.070 -0.027 0.000 2.918 182 H HA 0.734 5.290 4.556 0.000 0.000 0.303 182 H C -0.782 174.465 175.328 -0.135 0.000 1.380 182 H CA -1.155 54.908 56.048 0.025 0.000 1.134 182 H CB 1.624 31.478 29.762 0.153 0.000 1.842 182 H HN 0.262 nan 8.280 nan 0.000 0.533 183 K N -0.035 120.400 120.400 0.059 0.000 3.165 183 K HA 0.553 4.873 4.320 0.000 0.000 0.206 183 K C 0.292 176.995 176.600 0.171 0.000 1.123 183 K CA 0.307 56.573 56.287 -0.035 0.000 0.978 183 K CB 0.168 32.637 32.500 -0.051 0.000 0.749 183 K HN 0.682 nan 8.250 nan 0.000 0.454 184 A N 0.665 123.765 122.820 0.467 0.000 2.168 184 A HA -0.109 4.212 4.320 0.000 0.000 0.215 184 A C 1.382 179.072 177.584 0.177 0.000 1.152 184 A CA 1.219 53.439 52.037 0.304 0.000 0.716 184 A CB -0.518 18.607 19.000 0.208 0.000 0.794 184 A HN 0.607 nan 8.150 nan 0.000 0.465 185 N N -0.166 118.625 118.700 0.153 0.000 2.494 185 N HA 0.012 4.752 4.740 0.000 0.000 0.182 185 N C 1.083 176.629 175.510 0.059 0.000 1.076 185 N CA 1.078 54.181 53.050 0.089 0.000 0.908 185 N CB -0.159 38.366 38.487 0.064 0.000 0.967 185 N HN 0.557 nan 8.380 nan 0.000 0.449 186 I N -0.626 119.980 120.570 0.060 0.000 3.873 186 I HA 0.189 4.360 4.170 0.000 0.000 0.284 186 I C 0.383 176.530 176.117 0.051 0.000 1.186 186 I CA 0.195 61.521 61.300 0.043 0.000 1.362 186 I CB 0.335 38.352 38.000 0.029 0.000 1.432 186 I HN -0.093 nan 8.210 nan 0.000 0.454 187 M N 1.763 121.404 119.600 0.069 0.000 3.028 187 M HA 0.251 4.731 4.480 0.000 0.000 0.296 187 M C 0.603 176.951 176.300 0.079 0.000 1.314 187 M CA -0.035 55.307 55.300 0.070 0.000 1.383 187 M CB 0.457 33.105 32.600 0.081 0.000 1.128 187 M HN 0.009 nan 8.290 nan 0.000 0.544 188 K N 0.275 120.714 120.400 0.064 0.000 2.211 188 K HA -0.091 4.229 4.320 0.000 0.000 0.203 188 K C 1.325 177.959 176.600 0.057 0.000 1.050 188 K CA 0.999 57.322 56.287 0.062 0.000 0.945 188 K CB 0.164 32.692 32.500 0.048 0.000 0.732 188 K HN 0.381 nan 8.250 nan 0.000 0.451 189 L N -0.188 121.067 121.223 0.054 0.000 2.121 189 L HA 0.074 4.414 4.340 0.000 0.000 0.200 189 L C 2.327 179.235 176.870 0.064 0.000 1.077 189 L CA 1.705 56.575 54.840 0.051 0.000 0.766 189 L CB -1.316 40.768 42.059 0.041 0.000 0.931 189 L HN 0.194 nan 8.230 nan 0.000 0.452 190 G N -0.545 108.294 108.800 0.065 0.000 2.604 190 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 190 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 190 G C 1.146 176.110 174.900 0.106 0.000 1.265 190 G CA 0.971 46.113 45.100 0.070 0.000 0.804 190 G HN 0.333 nan 8.290 nan 0.000 0.579 191 D N 0.450 120.921 120.400 0.119 0.000 2.219 191 D HA 0.027 4.667 4.640 0.000 0.000 0.205 191 D C 2.546 178.956 176.300 0.183 0.000 0.970 191 D CA 1.014 55.121 54.000 0.179 0.000 0.851 191 D CB -0.615 40.322 40.800 0.229 0.000 0.943 191 D HN 0.305 nan 8.370 nan 0.000 0.488 192 G N 1.038 109.910 108.800 0.120 0.000 2.480 192 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 192 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 192 G C 1.572 176.513 174.900 0.069 0.000 1.200 192 G CA 0.843 45.983 45.100 0.067 0.000 0.782 192 G HN 0.304 nan 8.290 nan 0.000 0.554 193 L N -0.351 120.926 121.223 0.089 0.000 2.013 193 L HA -0.046 4.294 4.340 0.000 0.000 0.212 193 L C 2.499 179.428 176.870 0.100 0.000 1.073 193 L CA 2.101 56.989 54.840 0.080 0.000 0.753 193 L CB -0.636 41.472 42.059 0.082 0.000 0.890 193 L HN 0.236 nan 8.230 nan 0.000 0.432 194 F N 0.502 120.458 119.950 0.010 0.000 2.069 194 F HA -0.273 4.254 4.527 0.000 0.000 0.298 194 F C 2.829 178.630 175.800 0.001 0.000 1.113 194 F CA 2.274 60.284 58.000 0.016 0.000 1.214 194 F CB -0.335 38.688 39.000 0.039 0.000 0.978 194 F HN 0.122 nan 8.300 nan 0.000 0.474 195 R N 0.421 121.019 120.500 0.163 0.000 2.096 195 R HA -0.184 4.157 4.340 0.000 0.000 0.235 195 R C 1.982 178.241 176.300 -0.069 0.000 1.127 195 R CA 1.894 57.976 56.100 -0.030 0.000 0.968 195 R CB -0.401 29.707 30.300 -0.321 0.000 0.861 195 R HN 0.322 nan 8.270 nan 0.000 0.440 196 N N 1.033 119.707 118.700 -0.044 0.000 2.047 196 N HA -0.137 4.603 4.740 0.000 0.000 0.193 196 N C 1.994 177.484 175.510 -0.034 0.000 1.055 196 N CA 1.751 54.783 53.050 -0.030 0.000 0.847 196 N CB -0.466 38.014 38.487 -0.012 0.000 1.038 196 N HN 0.225 nan 8.380 nan 0.000 0.427 197 I N 1.735 122.277 120.570 -0.047 0.000 2.229 197 I HA -0.289 3.881 4.170 0.000 0.000 0.250 197 I C 2.032 178.119 176.117 -0.050 0.000 1.096 197 I CA 1.032 62.301 61.300 -0.053 0.000 1.358 197 I CB -0.353 37.603 38.000 -0.073 0.000 1.047 197 I HN 0.121 nan 8.210 nan 0.000 0.422 198 I N 0.783 121.285 120.570 -0.112 0.000 2.110 198 I HA -0.237 3.933 4.170 0.000 0.000 0.236 198 I C 2.960 179.158 176.117 0.135 0.000 1.068 198 I CA 2.338 63.628 61.300 -0.016 0.000 1.333 198 I CB -1.599 36.308 38.000 -0.156 0.000 1.054 198 I HN 0.394 nan 8.210 nan 0.000 0.402 199 T N -0.974 113.623 114.554 0.073 0.000 2.788 199 T HA -0.253 4.097 4.350 0.000 0.000 0.268 199 T C 1.727 176.451 174.700 0.039 0.000 1.044 199 T CA 1.650 63.801 62.100 0.085 0.000 1.139 199 T CB -0.570 68.329 68.868 0.052 0.000 0.867 199 T HN 0.466 nan 8.240 nan 0.000 0.454 200 E N 1.534 121.745 120.200 0.019 0.000 2.085 200 E HA -0.157 4.193 4.350 0.000 0.000 0.194 200 E C 2.053 178.649 176.600 -0.007 0.000 0.994 200 E CA 1.588 57.990 56.400 0.003 0.000 0.801 200 E CB -0.297 29.404 29.700 0.000 0.000 0.743 200 E HN 0.868 nan 8.360 nan 0.000 0.453 201 I N -2.534 118.040 120.570 0.007 0.000 3.904 201 I HA 0.358 4.528 4.170 0.000 0.000 0.333 201 I C 1.272 177.310 176.117 -0.133 0.000 1.361 201 I CA 0.396 61.695 61.300 -0.001 0.000 1.116 201 I CB 0.380 38.421 38.000 0.068 0.000 1.028 201 I HN 0.049 nan 8.210 nan 0.000 0.398 202 G N 0.430 109.075 108.800 -0.258 0.000 3.020 202 G HA2 0.125 4.085 3.960 0.000 0.000 0.217 202 G HA3 0.125 4.085 3.960 0.000 0.000 0.217 202 G C 1.212 175.953 174.900 -0.266 0.000 1.144 202 G CA 0.057 44.753 45.100 -0.673 0.000 0.760 202 G HN 0.464 nan 8.290 nan 0.000 0.548 203 Q N 0.075 119.800 119.800 -0.125 0.000 2.387 203 Q HA 0.092 4.432 4.340 0.000 0.000 0.212 203 Q C 2.128 178.088 176.000 -0.067 0.000 0.925 203 Q CA 0.606 56.369 55.803 -0.068 0.000 0.901 203 Q CB 0.190 28.909 28.738 -0.031 0.000 1.020 203 Q HN 0.475 nan 8.270 nan 0.000 0.545 204 K N 0.409 120.770 120.400 -0.067 0.000 2.379 204 K HA 0.160 4.480 4.320 0.000 0.000 0.194 204 K C 0.049 176.588 176.600 -0.103 0.000 1.031 204 K CA 0.403 56.651 56.287 -0.067 0.000 1.037 204 K CB 0.494 32.967 32.500 -0.046 0.000 0.824 204 K HN 0.087 nan 8.250 nan 0.000 0.516 205 E N 0.218 120.341 120.200 -0.128 0.000 2.392 205 E HA 0.255 4.606 4.350 0.000 0.000 0.269 205 E C -1.093 175.362 176.600 -0.241 0.000 0.924 205 E CA -1.388 54.846 56.400 -0.277 0.000 0.784 205 E CB 0.787 30.285 29.700 -0.336 0.000 1.292 205 E HN 0.086 nan 8.360 nan 0.000 0.447 206 Y N -1.929 118.258 120.300 -0.188 0.000 3.037 206 Y HA -0.158 4.392 4.550 -0.000 0.000 0.204 206 Y C -2.003 173.779 175.900 -0.197 0.000 1.275 206 Y CA -0.008 57.965 58.100 -0.212 0.000 1.066 206 Y CB -1.812 36.410 38.460 -0.396 0.000 1.305 206 Y HN 0.533 nan 8.280 nan 0.000 0.499 207 P HA -0.053 nan 4.420 nan 0.000 0.229 207 P C 1.136 178.439 177.300 0.005 0.000 1.160 207 P CA 1.217 64.297 63.100 -0.033 0.000 0.777 207 P CB 0.341 32.015 31.700 -0.044 0.000 0.814 208 D N -0.648 119.766 120.400 0.023 0.000 2.312 208 D HA 0.022 4.662 4.640 0.000 0.000 0.211 208 D C 0.895 177.238 176.300 0.073 0.000 0.964 208 D CA 0.668 54.693 54.000 0.042 0.000 0.877 208 D CB 0.069 40.894 40.800 0.040 0.000 0.924 208 D HN 0.238 nan 8.370 nan 0.000 0.515 209 I N 1.186 121.816 120.570 0.100 0.000 2.437 209 I HA 0.112 4.282 4.170 0.000 0.000 0.298 209 I C -0.045 176.158 176.117 0.144 0.000 0.984 209 I CA -0.768 60.623 61.300 0.152 0.000 1.214 209 I CB 1.403 39.558 38.000 0.259 0.000 1.365 209 I HN -0.376 nan 8.210 nan 0.000 0.469 210 D N 5.561 126.053 120.400 0.153 0.000 2.352 210 D HA 0.232 4.872 4.640 0.000 0.000 0.245 210 D C -0.253 176.159 176.300 0.187 0.000 1.224 210 D CA 0.014 54.097 54.000 0.138 0.000 0.879 210 D CB 1.349 42.217 40.800 0.113 0.000 1.057 210 D HN 0.058 nan 8.370 nan 0.000 0.491 211 V N 1.954 121.980 119.914 0.187 0.000 2.567 211 V HA 0.622 4.742 4.120 0.000 0.000 0.289 211 V C 0.568 176.760 176.094 0.162 0.000 1.049 211 V CA -0.492 61.946 62.300 0.230 0.000 0.969 211 V CB 1.427 33.401 31.823 0.253 0.000 0.995 211 V HN 0.672 nan 8.190 nan 0.000 0.471 212 S N 2.209 118.008 115.700 0.164 0.000 2.615 212 S HA 0.760 5.230 4.470 0.000 0.000 0.269 212 S C -0.846 173.851 174.600 0.161 0.000 1.161 212 S CA -0.886 57.402 58.200 0.146 0.000 0.817 212 S CB 1.865 65.152 63.200 0.145 0.000 1.131 212 S HN 0.648 nan 8.310 nan 0.000 0.467 213 S N 0.267 116.071 115.700 0.174 0.000 2.648 213 S HA 0.875 5.345 4.470 0.000 0.000 0.305 213 S C -0.911 173.837 174.600 0.246 0.000 1.094 213 S CA -0.793 57.555 58.200 0.246 0.000 0.983 213 S CB 1.417 64.773 63.200 0.261 0.000 1.101 213 S HN 0.906 nan 8.310 nan 0.000 0.514 214 I N 0.948 121.663 120.570 0.242 0.000 2.787 214 I HA 0.400 4.570 4.170 0.000 0.000 0.294 214 I C -1.739 174.244 176.117 -0.223 0.000 1.365 214 I CA -0.935 60.405 61.300 0.067 0.000 1.029 214 I CB 1.147 39.208 38.000 0.102 0.000 1.313 214 I HN 0.627 nan 8.210 nan 0.000 0.431 215 I N 7.449 127.837 120.570 -0.305 0.000 2.496 215 I HA 0.078 4.248 4.170 0.000 0.000 0.285 215 I C 1.348 177.246 176.117 -0.366 0.000 1.080 215 I CA -0.092 60.910 61.300 -0.496 0.000 1.404 215 I CB 1.540 39.351 38.000 -0.315 0.000 1.403 215 I HN 0.540 nan 8.210 nan 0.000 0.539 216 V N 6.238 125.861 119.914 -0.486 0.000 2.324 216 V HA -0.310 3.810 4.120 0.000 0.000 0.250 216 V C 2.133 178.040 176.094 -0.313 0.000 1.060 216 V CA 2.814 64.822 62.300 -0.487 0.000 1.042 216 V CB -0.525 30.748 31.823 -0.918 0.000 0.650 216 V HN 1.028 nan 8.190 nan 0.000 0.450 217 D N -0.582 119.663 120.400 -0.258 0.000 2.097 217 D HA -0.255 4.385 4.640 0.000 0.000 0.197 217 D C 2.062 178.296 176.300 -0.109 0.000 0.984 217 D CA 1.954 55.858 54.000 -0.159 0.000 0.826 217 D CB -1.211 39.514 40.800 -0.126 0.000 0.973 217 D HN 0.647 nan 8.370 nan 0.000 0.460 218 N N 0.937 119.576 118.700 -0.101 0.000 2.244 218 N HA -0.124 4.616 4.740 0.000 0.000 0.183 218 N C 1.908 177.415 175.510 -0.005 0.000 1.016 218 N CA 1.233 54.257 53.050 -0.044 0.000 0.866 218 N CB -0.017 38.450 38.487 -0.034 0.000 0.980 218 N HN 0.224 nan 8.380 nan 0.000 0.430 219 A N 0.566 123.354 122.820 -0.053 0.000 1.902 219 A HA -0.086 4.234 4.320 0.000 0.000 0.217 219 A C 2.422 179.972 177.584 -0.057 0.000 1.181 219 A CA 1.690 53.696 52.037 -0.051 0.000 0.623 219 A CB -0.750 18.124 19.000 -0.210 0.000 0.818 219 A HN 0.388 nan 8.150 nan 0.000 0.443 220 S N -0.914 114.730 115.700 -0.094 0.000 2.400 220 S HA -0.174 4.296 4.470 0.000 0.000 0.232 220 S C 1.995 176.580 174.600 -0.025 0.000 1.025 220 S CA 1.657 59.810 58.200 -0.078 0.000 0.993 220 S CB -0.335 62.812 63.200 -0.087 0.000 0.808 220 S HN 0.645 nan 8.310 nan 0.000 0.478 221 M N 0.658 120.255 119.600 -0.005 0.000 2.160 221 M HA -0.097 4.384 4.480 0.000 0.000 0.264 221 M C 2.140 178.469 176.300 0.049 0.000 1.073 221 M CA 1.359 56.666 55.300 0.011 0.000 1.142 221 M CB -0.111 32.491 32.600 0.003 0.000 1.358 221 M HN 0.124 nan 8.290 nan 0.000 0.422 222 Q N 0.368 120.233 119.800 0.109 0.000 2.084 222 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 222 Q C 1.982 178.108 176.000 0.211 0.000 0.978 222 Q CA 2.281 58.175 55.803 0.152 0.000 0.844 222 Q CB -0.512 28.355 28.738 0.215 0.000 0.898 222 Q HN 0.662 nan 8.270 nan 0.000 0.426 223 A N -0.632 122.354 122.820 0.277 0.000 1.940 223 A HA -0.171 4.149 4.320 0.000 0.000 0.219 223 A C 2.242 179.857 177.584 0.052 0.000 1.176 223 A CA 1.726 53.877 52.037 0.188 0.000 0.631 223 A CB -0.711 18.289 19.000 -0.001 0.000 0.814 223 A HN 0.267 nan 8.150 nan 0.000 0.446 224 V N -1.220 118.706 119.914 0.021 0.000 2.649 224 V HA -0.023 4.097 4.120 0.000 0.000 0.248 224 V C 2.759 178.852 176.094 -0.001 0.000 1.054 224 V CA 1.721 64.016 62.300 -0.008 0.000 1.073 224 V CB -0.224 31.590 31.823 -0.016 0.000 0.699 224 V HN 0.622 nan 8.190 nan 0.000 0.463 225 A N -0.917 121.910 122.820 0.012 0.000 1.973 225 A HA 0.167 4.487 4.320 0.000 0.000 0.210 225 A C 1.280 178.869 177.584 0.008 0.000 1.200 225 A CA 0.480 52.522 52.037 0.008 0.000 0.707 225 A CB 0.210 19.215 19.000 0.008 0.000 0.862 225 A HN 0.428 nan 8.150 nan 0.000 0.461 226 K N -0.438 119.964 120.400 0.004 0.000 3.050 226 K HA 0.247 4.567 4.320 0.000 0.000 0.185 226 K C -2.598 173.967 176.600 -0.058 0.000 1.147 226 K CA -1.187 55.092 56.287 -0.013 0.000 0.916 226 K CB 1.771 34.251 32.500 -0.033 0.000 1.119 226 K HN 0.083 nan 8.250 nan 0.000 0.605 227 P HA -0.049 nan 4.420 nan 0.000 0.229 227 P C 0.496 177.744 177.300 -0.086 0.000 1.160 227 P CA 0.841 63.924 63.100 -0.029 0.000 0.777 227 P CB 0.183 31.814 31.700 -0.115 0.000 0.814 228 H N -0.051 119.008 119.070 -0.018 0.000 2.521 228 H HA -0.083 4.473 4.556 0.000 0.000 0.286 228 H C 2.127 177.410 175.328 -0.075 0.000 1.034 228 H CA 0.997 57.036 56.048 -0.014 0.000 1.278 228 H CB -0.310 29.446 29.762 -0.011 0.000 1.386 228 H HN 0.320 nan 8.280 nan 0.000 0.567 229 Q N 0.402 120.117 119.800 -0.142 0.000 2.436 229 Q HA -0.053 4.287 4.340 0.000 0.000 0.209 229 Q C -0.359 175.443 176.000 -0.330 0.000 0.965 229 Q CA 0.501 56.125 55.803 -0.298 0.000 0.910 229 Q CB 0.136 28.577 28.738 -0.495 0.000 0.980 229 Q HN 0.350 nan 8.270 nan 0.000 0.491 230 F N 0.549 120.530 119.950 0.052 0.000 2.397 230 F HA 0.269 4.796 4.527 0.000 0.000 0.331 230 F C 0.872 176.713 175.800 0.067 0.000 1.090 230 F CA -0.958 57.071 58.000 0.048 0.000 1.065 230 F CB 1.497 40.511 39.000 0.024 0.000 1.184 230 F HN -0.059 nan 8.300 nan 0.000 0.499 231 D N 0.623 121.197 120.400 0.289 0.000 3.203 231 D HA 0.155 4.795 4.640 0.000 0.000 0.249 231 D C -0.687 175.719 176.300 0.178 0.000 1.522 231 D CA 0.799 54.920 54.000 0.200 0.000 1.248 231 D CB 0.662 41.562 40.800 0.167 0.000 1.126 231 D HN 0.131 nan 8.370 nan 0.000 0.326 232 V N 2.334 122.337 119.914 0.149 0.000 2.604 232 V HA 0.449 4.569 4.120 0.000 0.000 0.305 232 V C -0.414 175.709 176.094 0.048 0.000 1.043 232 V CA -0.711 61.645 62.300 0.094 0.000 0.888 232 V CB 2.146 34.016 31.823 0.077 0.000 0.995 232 V HN 0.171 nan 8.190 nan 0.000 0.429 233 L N 5.123 126.350 121.223 0.005 0.000 2.333 233 L HA 0.663 5.003 4.340 0.000 0.000 0.280 233 L C -0.819 176.042 176.870 -0.015 0.000 1.004 233 L CA -0.840 53.981 54.840 -0.032 0.000 0.820 233 L CB 2.024 44.014 42.059 -0.116 0.000 1.247 233 L HN 0.358 nan 8.230 nan 0.000 0.416 234 V N 1.342 121.268 119.914 0.019 0.000 2.398 234 V HA 0.699 4.819 4.120 0.000 0.000 0.286 234 V C 0.272 176.510 176.094 0.240 0.000 1.026 234 V CA -0.416 61.933 62.300 0.082 0.000 0.868 234 V CB 1.438 33.275 31.823 0.023 0.000 0.982 234 V HN 0.927 nan 8.190 nan 0.000 0.443 235 T N 3.018 117.692 114.554 0.201 0.000 2.883 235 T HA 0.697 5.047 4.350 0.000 0.000 0.301 235 T C -3.174 171.442 174.700 -0.140 0.000 1.158 235 T CA -2.216 59.919 62.100 0.057 0.000 1.007 235 T CB 2.666 71.535 68.868 0.001 0.000 1.186 235 T HN 0.376 nan 8.240 nan 0.000 0.499 236 P HA 0.200 nan 4.420 nan 0.000 0.274 236 P C 1.277 178.271 177.300 -0.510 0.000 1.256 236 P CA -0.340 62.409 63.100 -0.585 0.000 0.795 236 P CB 0.416 31.596 31.700 -0.866 0.000 1.038 237 S N 0.071 115.462 115.700 -0.516 0.000 2.393 237 S HA -0.314 4.156 4.470 0.000 0.000 0.234 237 S C 1.776 175.950 174.600 -0.711 0.000 1.064 237 S CA 1.954 59.697 58.200 -0.761 0.000 1.088 237 S CB -1.260 61.301 63.200 -1.065 0.000 0.939 237 S HN 0.340 nan 8.310 nan 0.000 0.448 238 M N 1.253 120.530 119.600 -0.538 0.000 2.073 238 M HA 0.098 4.578 4.480 0.000 0.000 0.259 238 M C 1.818 178.036 176.300 -0.135 0.000 1.079 238 M CA 1.327 56.465 55.300 -0.270 0.000 1.131 238 M CB -1.161 31.296 32.600 -0.239 0.000 1.316 238 M HN 0.309 nan 8.290 nan 0.000 0.415 239 Y N -0.098 120.103 120.300 -0.165 0.000 2.365 239 Y HA -0.009 4.541 4.550 0.000 0.000 0.287 239 Y C 2.401 178.213 175.900 -0.147 0.000 1.162 239 Y CA 0.936 58.945 58.100 -0.152 0.000 1.260 239 Y CB -2.160 36.194 38.460 -0.177 0.000 0.976 239 Y HN 0.389 nan 8.280 nan 0.000 0.548 240 G N -1.342 107.422 108.800 -0.060 0.000 2.430 240 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 240 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 240 G C 1.770 176.638 174.900 -0.054 0.000 1.146 240 G CA 1.097 46.151 45.100 -0.075 0.000 0.793 240 G HN 0.341 nan 8.290 nan 0.000 0.537 241 T N 1.270 115.784 114.554 -0.067 0.000 2.788 241 T HA -0.003 4.347 4.350 0.000 0.000 0.268 241 T C 2.333 177.035 174.700 0.003 0.000 1.044 241 T CA 0.725 62.816 62.100 -0.014 0.000 1.139 241 T CB -0.087 68.799 68.868 0.031 0.000 0.867 241 T HN 0.221 nan 8.240 nan 0.000 0.454 242 I N 0.423 120.995 120.570 0.004 0.000 2.235 242 I HA -0.051 4.119 4.170 0.000 0.000 0.241 242 I C 2.245 178.328 176.117 -0.057 0.000 1.085 242 I CA 1.081 62.377 61.300 -0.007 0.000 1.378 242 I CB -0.325 37.682 38.000 0.011 0.000 1.076 242 I HN 0.176 nan 8.210 nan 0.000 0.415 243 L N 0.591 121.766 121.223 -0.079 0.000 2.083 243 L HA -0.118 4.222 4.340 0.000 0.000 0.209 243 L C 2.688 179.430 176.870 -0.214 0.000 1.083 243 L CA 1.382 56.129 54.840 -0.154 0.000 0.752 243 L CB -1.199 40.760 42.059 -0.166 0.000 0.899 243 L HN 0.333 nan 8.230 nan 0.000 0.433 244 G N 0.396 109.132 108.800 -0.108 0.000 2.514 244 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 244 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 244 G C 1.376 176.185 174.900 -0.152 0.000 1.198 244 G CA 0.945 46.021 45.100 -0.041 0.000 0.780 244 G HN 0.328 nan 8.290 nan 0.000 0.565 245 N N 0.587 119.259 118.700 -0.046 0.000 2.223 245 N HA -0.030 4.710 4.740 0.000 0.000 0.185 245 N C 2.277 177.725 175.510 -0.104 0.000 1.016 245 N CA 0.696 53.744 53.050 -0.005 0.000 0.863 245 N CB -0.188 38.342 38.487 0.073 0.000 0.983 245 N HN 0.379 nan 8.380 nan 0.000 0.429 246 I N 0.659 121.131 120.570 -0.164 0.000 2.163 246 I HA -0.210 3.960 4.170 0.000 0.000 0.243 246 I C 2.430 178.371 176.117 -0.292 0.000 1.085 246 I CA 1.444 62.634 61.300 -0.183 0.000 1.347 246 I CB -0.670 37.228 38.000 -0.170 0.000 1.044 246 I HN 0.150 nan 8.210 nan 0.000 0.408 247 G N 0.265 108.712 108.800 -0.588 0.000 2.422 247 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 247 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 247 G C 1.864 176.409 174.900 -0.591 0.000 1.146 247 G CA 0.795 45.330 45.100 -0.941 0.000 0.769 247 G HN 0.498 nan 8.290 nan 0.000 0.547 248 A N 1.357 123.958 122.820 -0.364 0.000 1.883 248 A HA 0.189 4.510 4.320 0.000 0.000 0.217 248 A C 2.848 180.461 177.584 0.047 0.000 1.186 248 A CA 2.493 54.611 52.037 0.134 0.000 0.624 248 A CB -0.947 18.180 19.000 0.212 0.000 0.822 248 A HN 0.811 nan 8.150 nan 0.000 0.444 249 A N -0.343 122.460 122.820 -0.027 0.000 1.877 249 A HA -0.067 4.253 4.320 0.000 0.000 0.216 249 A C 2.147 179.717 177.584 -0.024 0.000 1.186 249 A CA 1.508 53.530 52.037 -0.026 0.000 0.620 249 A CB -0.717 18.259 19.000 -0.041 0.000 0.822 249 A HN 0.483 nan 8.150 nan 0.000 0.443 250 L N -0.468 120.723 121.223 -0.053 0.000 2.189 250 L HA -0.208 4.132 4.340 0.000 0.000 0.214 250 L C 2.300 179.170 176.870 0.001 0.000 1.097 250 L CA 1.778 56.593 54.840 -0.041 0.000 0.764 250 L CB -0.470 41.542 42.059 -0.079 0.000 0.900 250 L HN 0.748 nan 8.230 nan 0.000 0.436 251 I N -5.610 114.983 120.570 0.037 0.000 4.057 251 I HA 0.410 4.580 4.170 0.000 0.000 0.334 251 I C 1.337 177.483 176.117 0.048 0.000 1.308 251 I CA 0.634 61.974 61.300 0.066 0.000 1.125 251 I CB 0.682 38.760 38.000 0.131 0.000 1.034 251 I HN 0.097 nan 8.210 nan 0.000 0.401 252 G N 0.630 109.449 108.800 0.031 0.000 3.514 252 G HA2 0.267 4.227 3.960 0.000 0.000 0.197 252 G HA3 0.267 4.227 3.960 0.000 0.000 0.197 252 G C 0.403 175.304 174.900 0.001 0.000 1.098 252 G CA -0.114 44.992 45.100 0.011 0.000 0.884 252 G HN 1.134 nan 8.290 nan 0.000 0.433 253 G N -0.728 108.085 108.800 0.021 0.000 2.356 253 G HA2 0.500 4.460 3.960 0.000 0.000 0.300 253 G HA3 0.500 4.460 3.960 0.000 0.000 0.300 253 G C -2.566 172.360 174.900 0.044 0.000 1.331 253 G CA 0.363 45.469 45.100 0.010 0.000 0.905 253 G HN 0.199 nan 8.290 nan 0.000 0.587 254 P HA 0.101 nan 4.420 nan 0.000 0.230 254 P C 1.615 178.946 177.300 0.052 0.000 1.158 254 P CA 1.510 64.668 63.100 0.097 0.000 0.769 254 P CB 0.167 31.932 31.700 0.108 0.000 0.807 255 G N -1.058 107.745 108.800 0.004 0.000 2.985 255 G HA2 0.025 3.985 3.960 0.000 0.000 0.209 255 G HA3 0.025 3.985 3.960 0.000 0.000 0.209 255 G C 0.914 175.795 174.900 -0.031 0.000 1.165 255 G CA 0.053 45.137 45.100 -0.027 0.000 0.776 255 G HN 0.255 nan 8.290 nan 0.000 0.541 256 L N 0.479 121.697 121.223 -0.007 0.000 2.808 256 L HA 0.304 4.644 4.340 0.000 0.000 0.246 256 L C -0.261 176.607 176.870 -0.004 0.000 1.153 256 L CA -0.094 54.739 54.840 -0.012 0.000 0.956 256 L CB 1.039 43.095 42.059 -0.004 0.000 1.270 256 L HN -0.140 nan 8.230 nan 0.000 0.528 257 V N 1.155 121.064 119.914 -0.008 0.000 2.347 257 V HA 0.557 4.677 4.120 0.000 0.000 0.280 257 V C 0.590 176.626 176.094 -0.095 0.000 1.021 257 V CA -0.674 61.580 62.300 -0.077 0.000 0.847 257 V CB 1.253 33.029 31.823 -0.079 0.000 0.990 257 V HN 0.217 nan 8.190 nan 0.000 0.444 258 A N 4.024 126.783 122.820 -0.102 0.000 2.340 258 A HA 0.859 5.179 4.320 0.000 0.000 0.268 258 A C 0.523 178.047 177.584 -0.099 0.000 1.100 258 A CA 0.294 52.297 52.037 -0.056 0.000 0.803 258 A CB 0.804 19.804 19.000 -0.001 0.000 1.043 258 A HN 1.132 nan 8.150 nan 0.000 0.488 259 G N -1.017 107.757 108.800 -0.044 0.000 2.690 259 G HA2 0.811 4.771 3.960 0.000 0.000 0.293 259 G HA3 0.811 4.771 3.960 0.000 0.000 0.293 259 G C -0.952 173.933 174.900 -0.024 0.000 1.399 259 G CA 0.069 45.128 45.100 -0.069 0.000 0.890 259 G HN 1.807 nan 8.290 nan 0.000 0.485 260 A N 0.712 123.457 122.820 -0.124 0.000 2.574 260 A HA 0.796 5.116 4.320 0.000 0.000 0.297 260 A C -1.486 175.746 177.584 -0.587 0.000 1.062 260 A CA -0.848 50.939 52.037 -0.417 0.000 0.686 260 A CB 1.880 20.661 19.000 -0.364 0.000 1.285 260 A HN 0.524 nan 8.150 nan 0.000 0.403 261 N N 0.260 118.413 118.700 -0.911 0.000 2.342 261 N HA 0.748 5.488 4.740 0.000 0.000 0.293 261 N C -1.701 173.197 175.510 -1.021 0.000 1.026 261 N CA -0.043 52.571 53.050 -0.727 0.000 0.857 261 N CB 1.101 39.318 38.487 -0.450 0.000 1.256 261 N HN 0.460 nan 8.380 nan 0.000 0.484 262 F N 0.006 119.672 119.950 -0.474 0.000 2.507 262 F HA 0.686 5.213 4.527 0.001 0.000 0.325 262 F C 1.112 176.576 175.800 -0.560 0.000 1.116 262 F CA -0.687 57.056 58.000 -0.428 0.000 0.930 262 F CB 2.045 40.886 39.000 -0.266 0.000 1.146 262 F HN 0.408 nan 8.300 nan 0.000 0.447 263 G N 1.549 110.274 108.800 -0.124 0.000 2.932 263 G HA2 0.378 4.338 3.960 0.000 0.000 0.283 263 G HA3 0.378 4.338 3.960 0.000 0.000 0.283 263 G C 0.349 175.293 174.900 0.075 0.000 1.336 263 G CA -0.794 44.263 45.100 -0.071 0.000 1.056 263 G HN 0.666 nan 8.290 nan 0.000 0.522 264 R N -1.102 119.492 120.500 0.157 0.000 2.075 264 R HA -0.023 4.317 4.340 0.000 0.000 0.232 264 R C 1.153 177.453 176.300 -0.000 0.000 1.126 264 R CA 2.150 58.327 56.100 0.128 0.000 0.963 264 R CB -0.060 30.315 30.300 0.126 0.000 0.858 264 R HN 0.465 nan 8.270 nan 0.000 0.435 265 D N -1.290 118.979 120.400 -0.219 0.000 2.324 265 D HA 0.031 4.671 4.640 0.000 0.000 0.212 265 D C -0.026 176.056 176.300 -0.363 0.000 0.984 265 D CA 0.701 54.449 54.000 -0.421 0.000 0.885 265 D CB 0.235 40.527 40.800 -0.846 0.000 0.996 265 D HN 0.198 nan 8.370 nan 0.000 0.505 266 Y N 0.158 120.514 120.300 0.093 0.000 2.602 266 Y HA 0.655 5.205 4.550 0.000 0.000 0.330 266 Y C 0.032 175.929 175.900 -0.005 0.000 1.114 266 Y CA -1.500 56.632 58.100 0.055 0.000 1.182 266 Y CB 1.653 40.122 38.460 0.014 0.000 1.305 266 Y HN -0.233 nan 8.280 nan 0.000 0.502 267 A N 0.757 123.625 122.820 0.081 0.000 2.437 267 A HA 0.690 5.010 4.320 0.000 0.000 0.293 267 A C -1.974 175.377 177.584 -0.389 0.000 1.038 267 A CA -0.572 51.267 52.037 -0.329 0.000 0.708 267 A CB 0.951 19.684 19.000 -0.444 0.000 1.251 267 A HN 0.453 nan 8.150 nan 0.000 0.409 268 V N 2.609 122.163 119.914 -0.600 0.000 2.487 268 V HA 0.541 4.661 4.120 0.000 0.000 0.298 268 V C -1.076 174.638 176.094 -0.633 0.000 1.028 268 V CA -0.323 61.732 62.300 -0.409 0.000 0.860 268 V CB 1.251 32.929 31.823 -0.242 0.000 0.991 268 V HN 0.721 nan 8.190 nan 0.000 0.427 269 F N 3.939 123.750 119.950 -0.232 0.000 2.415 269 F HA 0.647 5.173 4.527 -0.000 0.000 0.348 269 F C 0.550 176.240 175.800 -0.183 0.000 1.119 269 F CA -0.305 57.565 58.000 -0.217 0.000 1.069 269 F CB 1.396 40.303 39.000 -0.153 0.000 1.124 269 F HN 0.657 nan 8.300 nan 0.000 0.472 270 E N 3.365 123.540 120.200 -0.043 0.000 2.456 270 E HA 0.585 4.935 4.350 0.000 0.000 0.276 270 E C -3.199 173.362 176.600 -0.066 0.000 0.981 270 E CA -2.868 53.482 56.400 -0.084 0.000 0.814 270 E CB 2.060 31.677 29.700 -0.138 0.000 1.382 270 E HN 0.102 nan 8.360 nan 0.000 0.459 271 P HA 0.079 nan 4.420 nan 0.000 0.268 271 P C 0.513 177.773 177.300 -0.067 0.000 1.205 271 P CA 0.291 63.356 63.100 -0.057 0.000 0.771 271 P CB 0.726 32.399 31.700 -0.045 0.000 0.858 272 G N 1.032 109.781 108.800 -0.085 0.000 2.744 272 G HA2 -0.138 3.822 3.960 0.000 0.000 0.211 272 G HA3 -0.138 3.822 3.960 0.000 0.000 0.211 272 G C 1.426 176.301 174.900 -0.042 0.000 1.143 272 G CA 0.469 45.492 45.100 -0.129 0.000 0.788 272 G HN 0.515 nan 8.290 nan 0.000 0.534 273 S N -0.517 115.197 115.700 0.023 0.000 2.499 273 S HA 0.171 4.641 4.470 0.000 0.000 0.225 273 S C 1.185 175.789 174.600 0.007 0.000 1.050 273 S CA -0.014 58.261 58.200 0.125 0.000 0.928 273 S CB 0.019 63.355 63.200 0.226 0.000 0.803 273 S HN 0.257 nan 8.310 nan 0.000 0.506 274 R N 1.600 122.073 120.500 -0.045 0.000 3.157 274 R HA -0.082 4.258 4.340 0.000 0.000 0.259 274 R C -1.407 174.688 176.300 -0.341 0.000 1.018 274 R CA 0.468 56.479 56.100 -0.148 0.000 0.678 274 R CB -2.259 27.953 30.300 -0.147 0.000 1.225 274 R HN 0.497 nan 8.270 nan 0.000 0.408 275 H N -1.208 117.872 119.070 0.016 0.000 2.717 275 H HA 0.293 4.849 4.556 0.000 0.000 0.366 275 H C 0.941 176.278 175.328 0.016 0.000 1.132 275 H CA -0.345 55.716 56.048 0.022 0.000 1.180 275 H CB 1.839 31.612 29.762 0.019 0.000 1.678 275 H HN -0.026 nan 8.280 nan 0.000 0.537 276 V N 1.037 121.045 119.914 0.157 0.000 2.788 276 V HA 0.037 4.157 4.120 0.000 0.000 0.251 276 V C 1.648 177.787 176.094 0.074 0.000 1.068 276 V CA 1.064 63.427 62.300 0.106 0.000 1.090 276 V CB -0.486 31.431 31.823 0.156 0.000 0.710 276 V HN 1.129 nan 8.190 nan 0.000 0.467 277 G N 0.586 109.434 108.800 0.080 0.000 2.249 277 G HA2 -0.296 3.664 3.960 0.000 0.000 0.273 277 G HA3 -0.296 3.664 3.960 0.000 0.000 0.273 277 G C 0.730 175.640 174.900 0.017 0.000 1.036 277 G CA 0.723 45.842 45.100 0.033 0.000 0.824 277 G HN 0.408 nan 8.290 nan 0.000 0.504 278 L N 0.277 121.516 121.223 0.026 0.000 2.051 278 L HA -0.216 4.125 4.340 0.000 0.000 0.214 278 L C 3.022 179.880 176.870 -0.021 0.000 1.076 278 L CA 2.558 57.391 54.840 -0.012 0.000 0.758 278 L CB -0.412 41.620 42.059 -0.046 0.000 0.890 278 L HN 0.687 nan 8.230 nan 0.000 0.433 279 D N 0.840 121.232 120.400 -0.013 0.000 2.182 279 D HA -0.227 4.413 4.640 0.000 0.000 0.201 279 D C 1.484 177.772 176.300 -0.019 0.000 0.986 279 D CA 1.525 55.514 54.000 -0.017 0.000 0.847 279 D CB -0.387 40.405 40.800 -0.014 0.000 0.942 279 D HN 0.635 nan 8.370 nan 0.000 0.467 280 I N -2.494 118.065 120.570 -0.018 0.000 3.805 280 I HA 0.283 4.453 4.170 0.000 0.000 0.337 280 I C 0.278 176.384 176.117 -0.019 0.000 1.539 280 I CA -0.944 60.344 61.300 -0.019 0.000 1.176 280 I CB -0.144 37.843 38.000 -0.022 0.000 1.248 280 I HN -0.277 nan 8.210 nan 0.000 0.437 281 K N 2.183 122.572 120.400 -0.019 0.000 2.379 281 K HA 0.322 4.642 4.320 0.000 0.000 0.284 281 K C 1.194 177.783 176.600 -0.018 0.000 1.044 281 K CA 1.012 57.287 56.287 -0.019 0.000 0.974 281 K CB 0.442 32.929 32.500 -0.021 0.000 0.962 281 K HN 0.592 nan 8.250 nan 0.000 0.474 282 G N 3.275 112.064 108.800 -0.018 0.000 2.179 282 G HA2 -0.288 3.673 3.960 0.000 0.000 0.260 282 G HA3 -0.288 3.673 3.960 0.000 0.000 0.260 282 G C 0.575 175.468 174.900 -0.012 0.000 0.977 282 G CA 0.488 45.579 45.100 -0.015 0.000 0.641 282 G HN 0.742 nan 8.290 nan 0.000 0.533 283 Q N -0.472 119.321 119.800 -0.013 0.000 2.392 283 Q HA 0.145 4.485 4.340 0.000 0.000 0.203 283 Q C 1.490 177.485 176.000 -0.008 0.000 0.917 283 Q CA 0.302 56.099 55.803 -0.011 0.000 0.939 283 Q CB 0.180 28.910 28.738 -0.013 0.000 1.063 283 Q HN 0.464 nan 8.270 nan 0.000 0.516 284 N N 0.281 118.976 118.700 -0.008 0.000 2.714 284 N HA -0.168 4.573 4.740 0.000 0.000 0.250 284 N C 0.385 175.894 175.510 -0.002 0.000 1.117 284 N CA 0.906 53.955 53.050 -0.002 0.000 0.719 284 N CB -1.175 37.315 38.487 0.005 0.000 1.081 284 N HN 0.328 nan 8.380 nan 0.000 0.557 285 V N -3.061 116.845 119.914 -0.012 0.000 3.471 285 V HA 0.593 4.713 4.120 0.000 0.000 0.258 285 V C 1.236 177.309 176.094 -0.036 0.000 1.192 285 V CA 0.772 63.060 62.300 -0.020 0.000 1.116 285 V CB 0.018 31.828 31.823 -0.023 0.000 0.792 285 V HN 0.475 nan 8.190 nan 0.000 0.459 286 A N 2.188 124.987 122.820 -0.035 0.000 2.448 286 A HA 0.348 4.668 4.320 0.000 0.000 0.239 286 A C 0.291 177.832 177.584 -0.072 0.000 1.080 286 A CA 0.442 52.450 52.037 -0.048 0.000 0.779 286 A CB -0.187 18.791 19.000 -0.037 0.000 1.026 286 A HN 0.635 nan 8.150 nan 0.000 0.499 287 N N 0.488 119.130 118.700 -0.097 0.000 2.424 287 N HA 0.464 5.204 4.740 0.000 0.000 0.271 287 N C -2.461 172.994 175.510 -0.092 0.000 0.985 287 N CA -2.284 50.670 53.050 -0.161 0.000 0.921 287 N CB 1.721 40.083 38.487 -0.209 0.000 1.149 287 N HN 0.176 nan 8.380 nan 0.000 0.492 288 P HA 0.183 nan 4.420 nan 0.000 0.261 288 P C 0.743 178.084 177.300 0.067 0.000 1.268 288 P CA 0.135 63.255 63.100 0.033 0.000 0.833 288 P CB 0.397 32.156 31.700 0.099 0.000 1.231 289 T N 0.272 114.860 114.554 0.057 0.000 2.653 289 T HA -0.239 4.112 4.350 0.000 0.000 0.268 289 T C 1.898 176.618 174.700 0.033 0.000 1.035 289 T CA 2.107 64.258 62.100 0.086 0.000 1.154 289 T CB -0.878 67.992 68.868 0.004 0.000 0.862 289 T HN 0.113 nan 8.240 nan 0.000 0.441 290 A N 1.627 124.445 122.820 -0.003 0.000 1.859 290 A HA -0.212 4.108 4.320 0.000 0.000 0.218 290 A C 2.295 179.871 177.584 -0.013 0.000 1.209 290 A CA 2.446 54.476 52.037 -0.012 0.000 0.639 290 A CB -0.942 18.047 19.000 -0.018 0.000 0.835 290 A HN 0.407 nan 8.150 nan 0.000 0.450 291 M N 0.061 119.644 119.600 -0.028 0.000 2.082 291 M HA -0.128 4.352 4.480 0.000 0.000 0.258 291 M C 1.901 178.172 176.300 -0.048 0.000 1.069 291 M CA 1.754 57.020 55.300 -0.057 0.000 1.102 291 M CB -0.774 31.771 32.600 -0.090 0.000 1.336 291 M HN 0.452 nan 8.290 nan 0.000 0.404 292 I N -0.995 119.567 120.570 -0.013 0.000 2.179 292 I HA -0.333 3.837 4.170 0.000 0.000 0.242 292 I C 2.259 178.403 176.117 0.045 0.000 1.088 292 I CA 1.162 62.469 61.300 0.013 0.000 1.357 292 I CB -0.655 37.383 38.000 0.062 0.000 1.051 292 I HN 0.294 nan 8.210 nan 0.000 0.409 293 L N 0.517 121.772 121.223 0.055 0.000 2.083 293 L HA -0.181 4.160 4.340 0.000 0.000 0.209 293 L C 2.763 179.666 176.870 0.055 0.000 1.083 293 L CA 1.875 56.760 54.840 0.075 0.000 0.752 293 L CB -0.599 41.506 42.059 0.077 0.000 0.899 293 L HN 0.399 nan 8.230 nan 0.000 0.433 294 S N -1.534 114.185 115.700 0.032 0.000 2.428 294 S HA -0.141 4.329 4.470 0.000 0.000 0.230 294 S C 2.098 176.689 174.600 -0.016 0.000 1.014 294 S CA 0.929 59.157 58.200 0.047 0.000 0.957 294 S CB -0.211 63.023 63.200 0.056 0.000 0.784 294 S HN 0.464 nan 8.310 nan 0.000 0.499 295 S N 2.656 118.337 115.700 -0.031 0.000 2.382 295 S HA -0.185 4.285 4.470 0.000 0.000 0.228 295 S C 2.179 176.785 174.600 0.010 0.000 1.027 295 S CA 2.013 60.182 58.200 -0.051 0.000 0.991 295 S CB -1.353 61.794 63.200 -0.089 0.000 0.823 295 S HN 0.797 nan 8.310 nan 0.000 0.469 296 T N 0.555 115.142 114.554 0.056 0.000 2.821 296 T HA 0.051 4.401 4.350 0.000 0.000 0.267 296 T C 1.929 176.626 174.700 -0.005 0.000 1.046 296 T CA 1.191 63.334 62.100 0.071 0.000 1.139 296 T CB -0.784 68.143 68.868 0.099 0.000 0.871 296 T HN 0.413 nan 8.240 nan 0.000 0.454 297 L N 0.087 121.289 121.223 -0.036 0.000 2.079 297 L HA -0.064 4.276 4.340 0.000 0.000 0.210 297 L C 2.950 179.635 176.870 -0.309 0.000 1.081 297 L CA 2.149 56.976 54.840 -0.022 0.000 0.752 297 L CB -0.532 41.611 42.059 0.140 0.000 0.896 297 L HN 0.427 nan 8.230 nan 0.000 0.433 298 M N -0.401 118.698 119.600 -0.834 0.000 2.132 298 M HA -0.202 4.278 4.480 0.000 0.000 0.263 298 M C 2.207 178.287 176.300 -0.368 0.000 1.065 298 M CA 1.655 56.215 55.300 -1.233 0.000 1.122 298 M CB 0.033 31.980 32.600 -1.089 0.000 1.365 298 M HN 0.160 nan 8.290 nan 0.000 0.411 299 L N 0.614 121.732 121.223 -0.175 0.000 1.970 299 L HA -0.278 4.062 4.340 0.000 0.000 0.212 299 L C 2.317 179.167 176.870 -0.034 0.000 1.071 299 L CA 1.434 56.220 54.840 -0.089 0.000 0.751 299 L CB -1.402 40.643 42.059 -0.023 0.000 0.889 299 L HN 0.381 nan 8.230 nan 0.000 0.432 300 N N -0.739 117.974 118.700 0.022 0.000 2.132 300 N HA -0.278 4.462 4.740 0.000 0.000 0.191 300 N C 1.808 177.384 175.510 0.110 0.000 1.015 300 N CA 1.877 54.974 53.050 0.078 0.000 0.864 300 N CB -0.437 38.126 38.487 0.127 0.000 1.006 300 N HN 0.457 nan 8.380 nan 0.000 0.430 301 H N 1.224 120.321 119.070 0.045 0.000 2.253 301 H HA -0.045 4.511 4.556 0.000 0.000 0.299 301 H C 1.207 176.561 175.328 0.043 0.000 1.064 301 H CA 1.501 57.633 56.048 0.140 0.000 1.264 301 H CB -0.342 29.614 29.762 0.323 0.000 1.371 301 H HN 0.074 nan 8.280 nan 0.000 0.493 302 L N -0.662 120.527 121.223 -0.056 0.000 2.798 302 L HA 0.331 4.671 4.340 0.000 0.000 0.254 302 L C 1.699 178.454 176.870 -0.192 0.000 1.176 302 L CA 0.784 55.456 54.840 -0.279 0.000 0.991 302 L CB -1.024 40.592 42.059 -0.738 0.000 1.225 302 L HN 0.576 nan 8.230 nan 0.000 0.420 303 G N -1.299 107.462 108.800 -0.065 0.000 2.234 303 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 303 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 303 G C 0.833 175.764 174.900 0.051 0.000 0.987 303 G CA 0.602 45.711 45.100 0.015 0.000 0.625 303 G HN 0.420 nan 8.290 nan 0.000 0.532 304 L N 0.422 121.670 121.223 0.041 0.000 1.886 304 L HA -0.100 4.240 4.340 0.000 0.000 0.226 304 L C 2.352 179.285 176.870 0.105 0.000 1.091 304 L CA 2.885 57.797 54.840 0.120 0.000 0.799 304 L CB -0.728 41.387 42.059 0.094 0.000 0.889 304 L HN 0.904 nan 8.230 nan 0.000 0.429 305 N N -1.575 117.184 118.700 0.100 0.000 2.946 305 N HA -0.301 4.439 4.740 0.000 0.000 0.223 305 N C 0.697 176.229 175.510 0.037 0.000 0.850 305 N CA 1.818 54.908 53.050 0.066 0.000 1.057 305 N CB -1.409 37.108 38.487 0.049 0.000 1.020 305 N HN 0.589 nan 8.380 nan 0.000 0.616 306 E N -0.485 119.718 120.200 0.004 0.000 2.047 306 E HA -0.019 4.331 4.350 0.000 0.000 0.191 306 E C 1.515 178.053 176.600 -0.104 0.000 0.987 306 E CA 1.890 58.234 56.400 -0.093 0.000 0.799 306 E CB -0.528 29.051 29.700 -0.201 0.000 0.752 306 E HN 0.641 nan 8.360 nan 0.000 0.449 307 Y N 1.005 121.272 120.300 -0.055 0.000 2.128 307 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 307 Y C 2.469 178.342 175.900 -0.044 0.000 1.154 307 Y CA 1.078 59.133 58.100 -0.075 0.000 1.149 307 Y CB -0.545 37.825 38.460 -0.150 0.000 0.976 307 Y HN 0.086 nan 8.280 nan 0.000 0.505 308 A N -0.314 122.590 122.820 0.140 0.000 1.845 308 A HA -0.223 4.097 4.320 0.000 0.000 0.215 308 A C 2.284 179.908 177.584 0.068 0.000 1.195 308 A CA 2.386 54.480 52.037 0.096 0.000 0.616 308 A CB -1.408 17.636 19.000 0.074 0.000 0.832 308 A HN 0.405 nan 8.150 nan 0.000 0.443 309 T N -0.731 113.847 114.554 0.040 0.000 2.685 309 T HA -0.223 4.127 4.350 0.000 0.000 0.268 309 T C 2.014 176.722 174.700 0.013 0.000 1.034 309 T CA 1.864 63.972 62.100 0.014 0.000 1.149 309 T CB -0.265 68.600 68.868 -0.004 0.000 0.860 309 T HN 0.508 nan 8.240 nan 0.000 0.449 310 R N 0.538 121.047 120.500 0.014 0.000 2.126 310 R HA -0.011 4.329 4.340 0.000 0.000 0.224 310 R C 2.573 178.900 176.300 0.045 0.000 1.128 310 R CA 1.843 57.951 56.100 0.014 0.000 0.895 310 R CB -0.551 29.748 30.300 -0.002 0.000 0.817 310 R HN 0.543 nan 8.270 nan 0.000 0.435 311 I N 0.334 120.951 120.570 0.079 0.000 3.010 311 I HA -0.145 4.025 4.170 0.000 0.000 0.271 311 I C 1.840 178.020 176.117 0.105 0.000 1.293 311 I CA 1.757 63.114 61.300 0.094 0.000 1.452 311 I CB -0.168 37.914 38.000 0.137 0.000 1.082 311 I HN 0.268 nan 8.210 nan 0.000 0.484 312 S N 1.403 117.167 115.700 0.106 0.000 2.371 312 S HA -0.085 4.385 4.470 0.000 0.000 0.221 312 S C 1.984 176.687 174.600 0.172 0.000 1.036 312 S CA 0.516 58.809 58.200 0.155 0.000 0.965 312 S CB -0.370 62.894 63.200 0.107 0.000 0.845 312 S HN 0.519 nan 8.310 nan 0.000 0.475 313 K N 1.527 121.969 120.400 0.070 0.000 2.113 313 K HA -0.048 4.272 4.320 0.000 0.000 0.208 313 K C 2.488 179.141 176.600 0.089 0.000 1.047 313 K CA 1.251 57.573 56.287 0.059 0.000 0.928 313 K CB -0.631 31.879 32.500 0.017 0.000 0.716 313 K HN 0.534 nan 8.250 nan 0.000 0.446 314 A N 1.119 123.977 122.820 0.063 0.000 1.841 314 A HA -0.180 4.140 4.320 0.000 0.000 0.216 314 A C 2.332 179.925 177.584 0.015 0.000 1.199 314 A CA 2.076 54.127 52.037 0.024 0.000 0.621 314 A CB -1.054 17.948 19.000 0.003 0.000 0.835 314 A HN 0.231 nan 8.150 nan 0.000 0.445 315 V N -0.712 119.225 119.914 0.038 0.000 2.407 315 V HA -0.264 3.856 4.120 0.000 0.000 0.248 315 V C 2.190 178.335 176.094 0.086 0.000 1.055 315 V CA 2.956 65.270 62.300 0.023 0.000 1.049 315 V CB -1.085 30.780 31.823 0.069 0.000 0.662 315 V HN 0.698 nan 8.190 nan 0.000 0.455 316 H N 0.438 119.546 119.070 0.062 0.000 2.319 316 H HA -0.143 4.413 4.556 0.000 0.000 0.299 316 H C 2.354 177.720 175.328 0.063 0.000 1.092 316 H CA 2.542 58.632 56.048 0.070 0.000 1.302 316 H CB -0.083 29.712 29.762 0.055 0.000 1.373 316 H HN 0.661 nan 8.280 nan 0.000 0.497 317 E N -0.399 119.898 120.200 0.161 0.000 2.047 317 E HA -0.172 4.178 4.350 0.000 0.000 0.191 317 E C 1.912 178.555 176.600 0.072 0.000 0.987 317 E CA 1.548 58.006 56.400 0.096 0.000 0.799 317 E CB 0.051 29.790 29.700 0.064 0.000 0.752 317 E HN 0.382 nan 8.360 nan 0.000 0.449 318 T N 2.008 116.588 114.554 0.042 0.000 2.624 318 T HA -0.229 4.121 4.350 0.000 0.000 0.268 318 T C 1.958 176.739 174.700 0.134 0.000 1.041 318 T CA 1.895 64.010 62.100 0.026 0.000 1.159 318 T CB -0.413 68.374 68.868 -0.135 0.000 0.863 318 T HN 0.483 nan 8.240 nan 0.000 0.434 319 I N -0.016 120.663 120.570 0.182 0.000 2.500 319 I HA 0.110 4.280 4.170 0.000 0.000 0.252 319 I C 2.588 178.769 176.117 0.107 0.000 1.142 319 I CA 1.186 62.600 61.300 0.191 0.000 1.451 319 I CB -0.465 37.630 38.000 0.158 0.000 1.093 319 I HN 0.156 nan 8.210 nan 0.000 0.430 320 A N 0.967 123.841 122.820 0.090 0.000 1.940 320 A HA -0.151 4.169 4.320 0.000 0.000 0.219 320 A C 1.626 179.254 177.584 0.073 0.000 1.176 320 A CA 1.195 53.278 52.037 0.077 0.000 0.631 320 A CB -0.765 18.285 19.000 0.083 0.000 0.814 320 A HN 0.642 nan 8.150 nan 0.000 0.446 321 E N 0.652 120.900 120.200 0.080 0.000 1.842 321 E HA 0.330 4.680 4.350 0.000 0.000 0.278 321 E C 1.392 178.046 176.600 0.089 0.000 1.171 321 E CA -0.031 56.415 56.400 0.076 0.000 1.127 321 E CB -0.546 29.198 29.700 0.073 0.000 1.100 321 E HN 0.570 nan 8.360 nan 0.000 0.456 322 G N 3.594 112.438 108.800 0.073 0.000 2.557 322 G HA2 -0.386 3.574 3.960 0.000 0.000 0.734 322 G HA3 -0.386 3.574 3.960 0.000 0.000 0.734 322 G C 0.168 175.122 174.900 0.091 0.000 1.327 322 G CA 0.271 45.412 45.100 0.068 0.000 0.910 322 G HN 0.426 nan 8.290 nan 0.000 0.553 323 K N -0.563 119.882 120.400 0.074 0.000 2.344 323 K HA 0.408 4.728 4.320 0.000 0.000 0.260 323 K C 0.900 177.600 176.600 0.167 0.000 0.988 323 K CA 1.095 57.428 56.287 0.076 0.000 0.909 323 K CB -0.023 32.488 32.500 0.017 0.000 0.968 323 K HN 0.887 nan 8.250 nan 0.000 0.505 324 H N -3.001 116.112 119.070 0.071 0.000 3.615 324 H HA -0.173 4.383 4.556 0.000 0.000 0.166 324 H C -0.273 175.171 175.328 0.194 0.000 0.882 324 H CA 0.685 56.795 56.048 0.104 0.000 1.228 324 H CB -0.525 29.288 29.762 0.084 0.000 0.936 324 H HN 0.648 nan 8.280 nan 0.000 0.421 325 T N -0.024 114.697 114.554 0.278 0.000 2.874 325 T HA 0.318 4.668 4.350 0.000 0.000 0.281 325 T C 0.506 175.226 174.700 0.034 0.000 0.994 325 T CA 0.476 62.695 62.100 0.198 0.000 1.015 325 T CB 1.383 70.309 68.868 0.096 0.000 1.028 325 T HN 0.294 nan 8.240 nan 0.000 0.523 326 T N 1.457 115.883 114.554 -0.212 0.000 2.849 326 T HA 0.240 4.590 4.350 0.000 0.000 0.284 326 T C 1.603 176.225 174.700 -0.130 0.000 1.004 326 T CA -0.474 61.510 62.100 -0.192 0.000 1.021 326 T CB 0.634 69.285 68.868 -0.362 0.000 1.013 326 T HN 0.685 nan 8.240 nan 0.000 0.527 327 R N 1.444 121.893 120.500 -0.085 0.000 2.136 327 R HA -0.186 4.155 4.340 0.000 0.000 0.242 327 R C 1.693 177.953 176.300 -0.066 0.000 1.131 327 R CA 2.890 58.954 56.100 -0.059 0.000 0.937 327 R CB -0.992 29.280 30.300 -0.047 0.000 0.863 327 R HN 0.936 nan 8.270 nan 0.000 0.435 328 D N -0.222 120.128 120.400 -0.084 0.000 2.310 328 D HA -0.147 4.493 4.640 0.000 0.000 0.212 328 D C 1.943 178.200 176.300 -0.072 0.000 0.965 328 D CA 1.012 54.967 54.000 -0.075 0.000 0.879 328 D CB -0.206 40.545 40.800 -0.082 0.000 0.921 328 D HN 0.469 nan 8.370 nan 0.000 0.510 329 I N -0.031 120.485 120.570 -0.089 0.000 3.226 329 I HA 0.148 4.318 4.170 0.000 0.000 0.277 329 I C 1.696 177.787 176.117 -0.042 0.000 1.243 329 I CA 0.790 62.048 61.300 -0.071 0.000 1.459 329 I CB 0.288 38.230 38.000 -0.098 0.000 1.093 329 I HN 0.244 nan 8.210 nan 0.000 0.453 330 G N 0.637 109.413 108.800 -0.040 0.000 2.173 330 G HA2 -0.110 3.850 3.960 0.000 0.000 0.142 330 G HA3 -0.110 3.850 3.960 0.000 0.000 0.142 330 G C 0.363 175.254 174.900 -0.014 0.000 1.019 330 G CA -0.382 44.705 45.100 -0.022 0.000 0.699 330 G HN 0.504 nan 8.290 nan 0.000 0.495 331 G N -0.276 108.512 108.800 -0.019 0.000 2.583 331 G HA2 0.666 4.626 3.960 0.000 0.000 0.280 331 G HA3 0.666 4.626 3.960 0.000 0.000 0.280 331 G C 0.894 175.792 174.900 -0.004 0.000 1.376 331 G CA 0.781 45.882 45.100 -0.000 0.000 1.043 331 G HN 1.214 nan 8.290 nan 0.000 0.538 332 S N -1.690 114.016 115.700 0.010 0.000 2.847 332 S HA 0.328 4.798 4.470 0.000 0.000 0.254 332 S C 0.537 175.150 174.600 0.022 0.000 1.039 332 S CA -0.197 58.006 58.200 0.005 0.000 1.113 332 S CB 0.389 63.587 63.200 -0.002 0.000 1.092 332 S HN 0.356 nan 8.310 nan 0.000 0.620 333 S N 3.158 118.890 115.700 0.053 0.000 2.603 333 S HA 0.595 5.066 4.470 0.000 0.000 0.268 333 S C 0.552 175.195 174.600 0.072 0.000 1.317 333 S CA -0.344 57.917 58.200 0.101 0.000 1.012 333 S CB 1.090 64.423 63.200 0.221 0.000 0.926 333 S HN 0.712 nan 8.310 nan 0.000 0.539 334 S N 1.273 117.024 115.700 0.084 0.000 2.693 334 S HA 0.258 4.728 4.470 0.000 0.000 0.276 334 S C 1.327 175.982 174.600 0.090 0.000 1.192 334 S CA -0.512 57.724 58.200 0.059 0.000 0.994 334 S CB 0.637 63.865 63.200 0.048 0.000 1.012 334 S HN 0.617 nan 8.310 nan 0.000 0.550 335 T N 1.517 116.107 114.554 0.060 0.000 2.653 335 T HA -0.158 4.192 4.350 0.000 0.000 0.268 335 T C 1.844 176.614 174.700 0.116 0.000 1.035 335 T CA 2.293 64.444 62.100 0.086 0.000 1.154 335 T CB -1.180 67.711 68.868 0.038 0.000 0.862 335 T HN 0.764 nan 8.240 nan 0.000 0.441 336 T N 1.837 116.436 114.554 0.074 0.000 2.665 336 T HA -0.157 4.194 4.350 0.000 0.000 0.268 336 T C 1.759 176.503 174.700 0.073 0.000 1.035 336 T CA 1.652 63.788 62.100 0.060 0.000 1.151 336 T CB -0.575 68.319 68.868 0.044 0.000 0.862 336 T HN 0.414 nan 8.240 nan 0.000 0.438 337 D N 0.115 120.579 120.400 0.106 0.000 2.117 337 D HA -0.023 4.617 4.640 0.000 0.000 0.198 337 D C 1.738 178.090 176.300 0.086 0.000 0.982 337 D CA 0.651 54.724 54.000 0.121 0.000 0.828 337 D CB -0.547 40.374 40.800 0.202 0.000 0.967 337 D HN 0.356 nan 8.370 nan 0.000 0.464 338 F N 2.025 121.974 119.950 -0.003 0.000 2.095 338 F HA -0.228 4.299 4.527 0.000 0.000 0.298 338 F C 2.311 178.078 175.800 -0.054 0.000 1.104 338 F CA 1.472 59.451 58.000 -0.035 0.000 1.232 338 F CB -0.621 38.374 39.000 -0.009 0.000 0.987 338 F HN -0.141 nan 8.300 nan 0.000 0.475 339 T N 0.960 115.501 114.554 -0.020 0.000 2.635 339 T HA -0.243 4.107 4.350 0.000 0.000 0.267 339 T C 1.657 176.261 174.700 -0.160 0.000 1.040 339 T CA 1.826 63.863 62.100 -0.104 0.000 1.156 339 T CB -0.445 68.422 68.868 -0.002 0.000 0.863 339 T HN 0.271 nan 8.240 nan 0.000 0.430 340 N N 0.790 119.423 118.700 -0.112 0.000 2.381 340 N HA -0.046 4.695 4.740 0.000 0.000 0.182 340 N C 1.847 177.250 175.510 -0.177 0.000 1.025 340 N CA 0.540 53.526 53.050 -0.106 0.000 0.888 340 N CB -0.231 38.224 38.487 -0.053 0.000 0.965 340 N HN 0.349 nan 8.380 nan 0.000 0.438 341 E N 0.907 120.927 120.200 -0.300 0.000 2.107 341 E HA -0.034 4.316 4.350 0.000 0.000 0.191 341 E C 1.973 178.404 176.600 -0.282 0.000 0.982 341 E CA 0.322 56.504 56.400 -0.363 0.000 0.809 341 E CB 0.067 29.444 29.700 -0.539 0.000 0.756 341 E HN 0.307 nan 8.360 nan 0.000 0.459 342 I N 1.267 121.635 120.570 -0.337 0.000 2.163 342 I HA -0.262 3.908 4.170 0.000 0.000 0.240 342 I C 2.704 178.744 176.117 -0.128 0.000 1.081 342 I CA 0.922 62.072 61.300 -0.251 0.000 1.353 342 I CB -1.454 36.374 38.000 -0.287 0.000 1.054 342 I HN 0.114 nan 8.210 nan 0.000 0.407 343 I N 0.859 121.368 120.570 -0.102 0.000 2.335 343 I HA -0.257 3.914 4.170 0.000 0.000 0.251 343 I C 2.212 178.303 176.117 -0.043 0.000 1.129 343 I CA 1.974 63.248 61.300 -0.043 0.000 1.402 343 I CB -1.071 36.916 38.000 -0.021 0.000 1.069 343 I HN 0.169 nan 8.210 nan 0.000 0.424 344 N N 1.564 120.222 118.700 -0.070 0.000 2.062 344 N HA -0.172 4.568 4.740 0.000 0.000 0.191 344 N C 1.779 177.262 175.510 -0.045 0.000 1.042 344 N CA 1.787 54.804 53.050 -0.054 0.000 0.845 344 N CB -0.237 38.208 38.487 -0.071 0.000 1.024 344 N HN 0.357 nan 8.380 nan 0.000 0.424 345 K N -0.370 119.992 120.400 -0.062 0.000 2.152 345 K HA -0.134 4.186 4.320 0.000 0.000 0.206 345 K C 1.683 178.268 176.600 -0.025 0.000 1.048 345 K CA 0.769 57.031 56.287 -0.042 0.000 0.933 345 K CB -0.253 32.216 32.500 -0.052 0.000 0.721 345 K HN 0.190 nan 8.250 nan 0.000 0.447 346 L N 1.199 122.406 121.223 -0.026 0.000 2.141 346 L HA -0.107 4.233 4.340 0.000 0.000 0.209 346 L C 2.128 178.995 176.870 -0.004 0.000 1.094 346 L CA 1.666 56.502 54.840 -0.008 0.000 0.763 346 L CB -0.645 41.416 42.059 0.003 0.000 0.908 346 L HN 0.126 nan 8.230 nan 0.000 0.437 347 S N -2.795 112.901 115.700 -0.007 0.000 2.603 347 S HA -0.050 4.420 4.470 0.000 0.000 0.229 347 S C 1.244 175.842 174.600 -0.005 0.000 0.972 347 S CA 0.728 58.926 58.200 -0.002 0.000 0.935 347 S CB -0.875 62.323 63.200 -0.002 0.000 0.769 347 S HN 0.569 nan 8.310 nan 0.000 0.536 348 T N -1.867 112.682 114.554 -0.007 0.000 3.337 348 T HA 0.469 4.820 4.350 0.000 0.000 0.299 348 T C 0.204 174.899 174.700 -0.008 0.000 0.998 348 T CA -0.621 61.475 62.100 -0.007 0.000 0.948 348 T CB -0.228 68.637 68.868 -0.005 0.000 1.170 348 T HN 0.203 nan 8.240 nan 0.000 0.508 349 M N 0.000 119.593 119.600 -0.011 0.000 2.572 349 M HA 0.000 4.480 4.480 0.000 0.000 0.227 349 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 349 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411