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 3chl_1_A DATA FIRST_RESID 10 DATA SEQUENCE TGVTAVVQKV VEACQDESKR LDLIEIARSY PPNQLRNMQR TFQAITGTFL DATA SEQUENCE DAFLKKHLSK DFESLVLMLY KPRAQLLCEL IRGATKGAGT DEKCLVDVLL DATA SEQUENCE TIETHEVREI RQLYYQLYND SLGDVVRKDC GDKYMWAKLI NAVATGDRIP DATA SEQUENCE RDTHELEEDL VLVRKAIETK GVKKDEVSTW IRIFATYTRA DFRQLHKMYS DATA SEQUENCE AKYNGDSLRA GVEDEFQGLD EYAFKLAHDF LYDPCCAAAF SMNVAFAGSG DATA SEQUENCE SDSNRLNRIT AMHFRECKGC KYYYKKVYGQ AFDERCATEL KGVYGDAIKL DATA SEQUENCE LWEPVTVPLL SMDDY 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.834 174.700 0.223 0.000 1.109 10 T CA 0.000 62.239 62.100 0.231 0.000 1.349 10 T CB 0.000 68.988 68.868 0.200 0.000 0.612 11 G N -0.477 108.445 108.800 0.203 0.000 2.563 11 G HA2 0.475 4.436 3.960 0.002 0.000 0.283 11 G HA3 0.475 4.436 3.960 0.002 0.000 0.283 11 G C 1.151 175.967 174.900 -0.140 0.000 1.309 11 G CA 0.115 45.218 45.100 0.005 0.000 1.022 11 G HN 0.858 nan 8.290 nan 0.000 0.501 12 V N -0.374 119.408 119.914 -0.219 0.000 2.407 12 V HA -0.137 3.984 4.120 0.002 0.000 0.248 12 V C 2.957 178.935 176.094 -0.192 0.000 1.055 12 V CA 2.905 65.079 62.300 -0.211 0.000 1.049 12 V CB -0.730 30.977 31.823 -0.192 0.000 0.662 12 V HN 0.818 nan 8.190 nan 0.000 0.455 13 T N 0.543 114.965 114.554 -0.220 0.000 2.652 13 T HA -0.201 4.150 4.350 0.002 0.000 0.267 13 T C 1.980 176.609 174.700 -0.118 0.000 1.039 13 T CA 1.939 63.931 62.100 -0.180 0.000 1.153 13 T CB -0.572 68.177 68.868 -0.199 0.000 0.863 13 T HN 0.690 nan 8.240 nan 0.000 0.428 14 A N 0.760 123.533 122.820 -0.080 0.000 1.902 14 A HA -0.063 4.259 4.320 0.002 0.000 0.217 14 A C 2.588 180.158 177.584 -0.022 0.000 1.181 14 A CA 1.538 53.564 52.037 -0.019 0.000 0.623 14 A CB -0.998 18.026 19.000 0.039 0.000 0.818 14 A HN 0.370 nan 8.150 nan 0.000 0.443 15 V N -0.443 119.434 119.914 -0.062 0.000 2.295 15 V HA -0.229 3.893 4.120 0.002 0.000 0.246 15 V C 2.563 178.626 176.094 -0.051 0.000 1.049 15 V CA 1.971 64.219 62.300 -0.087 0.000 1.024 15 V CB -0.862 30.807 31.823 -0.257 0.000 0.648 15 V HN 0.365 nan 8.190 nan 0.000 0.447 16 V N -0.306 119.569 119.914 -0.065 0.000 2.343 16 V HA -0.317 3.804 4.120 0.002 0.000 0.247 16 V C 2.509 178.587 176.094 -0.027 0.000 1.051 16 V CA 2.301 64.591 62.300 -0.018 0.000 1.036 16 V CB -0.681 31.050 31.823 -0.154 0.000 0.654 16 V HN 0.554 nan 8.190 nan 0.000 0.451 17 Q N 0.624 120.387 119.800 -0.060 0.000 2.096 17 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 17 Q C 2.206 178.219 176.000 0.021 0.000 0.982 17 Q CA 2.146 57.926 55.803 -0.039 0.000 0.850 17 Q CB -0.425 28.289 28.738 -0.039 0.000 0.901 17 Q HN 0.614 nan 8.270 nan 0.000 0.422 18 K N -1.025 119.398 120.400 0.038 0.000 2.057 18 K HA -0.115 4.206 4.320 0.002 0.000 0.207 18 K C 1.854 178.521 176.600 0.112 0.000 1.049 18 K CA 1.392 57.722 56.287 0.072 0.000 0.931 18 K CB -0.088 32.456 32.500 0.073 0.000 0.714 18 K HN 0.139 nan 8.250 nan 0.000 0.440 19 V N 0.625 120.618 119.914 0.132 0.000 2.287 19 V HA -0.259 3.863 4.120 0.002 0.000 0.248 19 V C 2.308 178.584 176.094 0.304 0.000 1.053 19 V CA 1.725 64.153 62.300 0.215 0.000 1.027 19 V CB -0.277 31.692 31.823 0.244 0.000 0.646 19 V HN 0.180 nan 8.190 nan 0.000 0.447 20 V N -0.204 119.846 119.914 0.227 0.000 2.295 20 V HA -0.277 3.844 4.120 0.002 0.000 0.246 20 V C 2.403 178.653 176.094 0.260 0.000 1.049 20 V CA 2.188 64.628 62.300 0.234 0.000 1.024 20 V CB -0.658 31.121 31.823 -0.073 0.000 0.648 20 V HN 0.627 nan 8.190 nan 0.000 0.447 21 E N 0.014 120.298 120.200 0.140 0.000 2.204 21 E HA -0.149 4.202 4.350 0.002 0.000 0.194 21 E C 2.237 178.892 176.600 0.090 0.000 0.989 21 E CA 1.106 57.564 56.400 0.097 0.000 0.824 21 E CB -0.261 29.479 29.700 0.067 0.000 0.756 21 E HN 0.620 nan 8.360 nan 0.000 0.477 22 A N 0.375 123.270 122.820 0.126 0.000 1.968 22 A HA -0.134 4.188 4.320 0.002 0.000 0.217 22 A C 2.249 179.884 177.584 0.084 0.000 1.169 22 A CA 0.804 52.913 52.037 0.120 0.000 0.638 22 A CB -0.403 18.693 19.000 0.161 0.000 0.812 22 A HN 0.331 nan 8.150 nan 0.000 0.446 23 C N -1.104 118.232 119.300 0.059 0.000 2.485 23 C HA 0.031 4.492 4.460 0.002 0.000 0.277 23 C C 2.634 177.328 174.990 -0.493 0.000 1.376 23 C CA 0.789 59.681 59.018 -0.210 0.000 1.759 23 C CB -1.088 26.381 27.740 -0.452 0.000 1.970 23 C HN 0.659 nan 8.230 nan 0.000 0.509 24 Q N 0.053 119.685 119.800 -0.280 0.000 2.389 24 Q HA 0.013 4.355 4.340 0.002 0.000 0.204 24 Q C -0.009 175.951 176.000 -0.067 0.000 0.944 24 Q CA 0.728 56.402 55.803 -0.214 0.000 0.908 24 Q CB 0.196 28.912 28.738 -0.037 0.000 1.002 24 Q HN 0.516 nan 8.270 nan 0.000 0.493 25 D N 0.281 120.665 120.400 -0.028 0.000 2.473 25 D HA -0.002 4.639 4.640 0.002 0.000 0.253 25 D C 0.453 176.762 176.300 0.016 0.000 1.233 25 D CA -0.204 53.800 54.000 0.006 0.000 0.908 25 D CB 1.030 41.843 40.800 0.021 0.000 1.170 25 D HN 0.191 nan 8.370 nan 0.000 0.558 26 E N 1.596 121.806 120.200 0.016 0.000 2.265 26 E HA -0.200 4.152 4.350 0.002 0.000 0.196 26 E C 1.107 177.715 176.600 0.014 0.000 0.996 26 E CA 1.092 57.504 56.400 0.019 0.000 0.832 26 E CB -0.053 29.656 29.700 0.015 0.000 0.756 26 E HN 0.306 nan 8.360 nan 0.000 0.491 27 S N 0.757 116.467 115.700 0.016 0.000 2.515 27 S HA -0.041 4.430 4.470 0.002 0.000 0.231 27 S C 1.553 176.169 174.600 0.026 0.000 0.987 27 S CA 0.507 58.716 58.200 0.015 0.000 0.936 27 S CB -0.078 63.131 63.200 0.015 0.000 0.766 27 S HN 0.239 nan 8.310 nan 0.000 0.528 28 K N 0.171 120.595 120.400 0.039 0.000 2.372 28 K HA 0.299 4.621 4.320 0.002 0.000 0.200 28 K C 1.517 178.171 176.600 0.089 0.000 1.022 28 K CA -0.471 55.852 56.287 0.059 0.000 1.125 28 K CB 0.182 32.719 32.500 0.062 0.000 0.855 28 K HN 0.101 nan 8.250 nan 0.000 0.524 29 R N 0.941 121.494 120.500 0.088 0.000 2.117 29 R HA -0.085 4.256 4.340 0.002 0.000 0.243 29 R C 1.840 178.278 176.300 0.230 0.000 1.143 29 R CA 1.169 57.368 56.100 0.165 0.000 0.968 29 R CB -0.559 29.791 30.300 0.083 0.000 0.863 29 R HN 0.262 nan 8.270 nan 0.000 0.444 30 L N 0.796 122.098 121.223 0.132 0.000 2.478 30 L HA -0.098 4.243 4.340 0.002 0.000 0.223 30 L C 1.327 178.287 176.870 0.150 0.000 1.140 30 L CA 0.448 55.375 54.840 0.145 0.000 0.842 30 L CB -0.352 41.745 42.059 0.063 0.000 0.953 30 L HN 0.013 nan 8.230 nan 0.000 0.452 31 D N 0.548 121.032 120.400 0.139 0.000 2.190 31 D HA -0.201 4.440 4.640 0.002 0.000 0.200 31 D C 2.301 178.705 176.300 0.173 0.000 0.992 31 D CA 1.177 55.260 54.000 0.138 0.000 0.854 31 D CB -0.100 40.774 40.800 0.123 0.000 0.936 31 D HN 0.301 nan 8.370 nan 0.000 0.462 32 L N 0.197 121.545 121.223 0.208 0.000 2.079 32 L HA -0.169 4.173 4.340 0.002 0.000 0.210 32 L C 2.168 179.176 176.870 0.229 0.000 1.081 32 L CA 0.582 55.562 54.840 0.234 0.000 0.752 32 L CB -0.250 41.904 42.059 0.158 0.000 0.896 32 L HN 0.081 nan 8.230 nan 0.000 0.433 33 I N -0.800 119.874 120.570 0.175 0.000 2.333 33 I HA -0.155 4.017 4.170 0.002 0.000 0.246 33 I C 2.579 178.761 176.117 0.109 0.000 1.106 33 I CA 1.035 62.394 61.300 0.099 0.000 1.411 33 I CB -1.159 36.885 38.000 0.074 0.000 1.082 33 I HN 0.229 nan 8.210 nan 0.000 0.420 34 E N 1.112 121.384 120.200 0.120 0.000 2.097 34 E HA -0.195 4.156 4.350 0.002 0.000 0.196 34 E C 2.351 179.041 176.600 0.150 0.000 1.000 34 E CA 1.201 57.668 56.400 0.111 0.000 0.804 34 E CB -0.271 29.487 29.700 0.097 0.000 0.740 34 E HN 0.467 nan 8.360 nan 0.000 0.454 35 I N 0.570 121.259 120.570 0.199 0.000 2.226 35 I HA -0.291 3.881 4.170 0.002 0.000 0.245 35 I C 2.390 178.692 176.117 0.308 0.000 1.100 35 I CA 1.165 62.622 61.300 0.261 0.000 1.374 35 I CB -0.277 37.820 38.000 0.162 0.000 1.057 35 I HN 0.023 nan 8.210 nan 0.000 0.413 36 A N 0.511 123.545 122.820 0.356 0.000 1.940 36 A HA -0.186 4.136 4.320 0.002 0.000 0.219 36 A C 2.326 180.125 177.584 0.359 0.000 1.176 36 A CA 1.450 53.736 52.037 0.415 0.000 0.631 36 A CB -0.479 18.689 19.000 0.281 0.000 0.814 36 A HN 0.345 nan 8.150 nan 0.000 0.446 37 R N -0.631 120.026 120.500 0.261 0.000 2.276 37 R HA 0.114 4.455 4.340 0.002 0.000 0.196 37 R C 1.330 177.706 176.300 0.126 0.000 0.961 37 R CA 0.938 57.190 56.100 0.254 0.000 1.024 37 R CB 0.022 30.425 30.300 0.171 0.000 0.940 37 R HN 0.457 nan 8.270 nan 0.000 0.480 38 S N -0.666 115.077 115.700 0.072 0.000 2.511 38 S HA 0.170 4.641 4.470 0.002 0.000 0.214 38 S C -0.483 173.892 174.600 -0.375 0.000 0.997 38 S CA 0.159 58.260 58.200 -0.165 0.000 0.908 38 S CB 0.302 63.339 63.200 -0.272 0.000 0.803 38 S HN 0.127 nan 8.310 nan 0.000 0.504 39 Y N 1.071 121.397 120.300 0.044 0.000 2.536 39 Y HA 0.484 5.035 4.550 0.002 0.000 0.347 39 Y C -2.732 173.182 175.900 0.023 0.000 1.000 39 Y CA -2.855 55.257 58.100 0.020 0.000 1.051 39 Y CB 0.740 39.195 38.460 -0.007 0.000 1.259 39 Y HN -0.107 nan 8.280 nan 0.000 0.468 40 P HA 0.105 nan 4.420 nan 0.000 0.271 40 P C -2.222 175.138 177.300 0.100 0.000 1.216 40 P CA -1.338 61.820 63.100 0.097 0.000 0.776 40 P CB 0.627 32.369 31.700 0.071 0.000 0.881 41 P HA -0.214 nan 4.420 nan 0.000 0.216 41 P C 1.098 178.432 177.300 0.057 0.000 1.150 41 P CA 1.593 64.739 63.100 0.076 0.000 0.843 41 P CB -0.125 31.602 31.700 0.045 0.000 0.787 42 N N -0.635 118.089 118.700 0.041 0.000 2.120 42 N HA -0.147 4.594 4.740 0.002 0.000 0.188 42 N C 1.778 177.296 175.510 0.014 0.000 1.024 42 N CA 1.148 54.215 53.050 0.027 0.000 0.852 42 N CB -0.695 37.806 38.487 0.023 0.000 1.003 42 N HN 0.347 nan 8.380 nan 0.000 0.424 43 Q N 0.116 119.926 119.800 0.017 0.000 2.119 43 Q HA 0.002 4.343 4.340 0.002 0.000 0.201 43 Q C 2.080 178.031 176.000 -0.081 0.000 0.972 43 Q CA 0.745 56.534 55.803 -0.022 0.000 0.847 43 Q CB -0.085 28.658 28.738 0.009 0.000 0.903 43 Q HN 0.380 nan 8.270 nan 0.000 0.433 44 L N 0.153 121.342 121.223 -0.055 0.000 2.093 44 L HA -0.162 4.179 4.340 0.002 0.000 0.208 44 L C 2.662 179.499 176.870 -0.054 0.000 1.085 44 L CA 1.027 55.791 54.840 -0.127 0.000 0.755 44 L CB -0.412 41.633 42.059 -0.023 0.000 0.904 44 L HN 0.176 nan 8.230 nan 0.000 0.435 45 R N 0.467 120.977 120.500 0.016 0.000 2.073 45 R HA -0.170 4.171 4.340 0.002 0.000 0.234 45 R C 2.128 178.432 176.300 0.006 0.000 1.134 45 R CA 1.799 57.920 56.100 0.034 0.000 0.952 45 R CB -0.130 30.191 30.300 0.036 0.000 0.850 45 R HN 0.377 nan 8.270 nan 0.000 0.433 46 N N 0.662 119.352 118.700 -0.016 0.000 2.149 46 N HA -0.217 4.524 4.740 0.002 0.000 0.188 46 N C 1.703 177.190 175.510 -0.038 0.000 1.019 46 N CA 1.391 54.426 53.050 -0.025 0.000 0.857 46 N CB -0.368 38.099 38.487 -0.034 0.000 0.997 46 N HN 0.299 nan 8.380 nan 0.000 0.426 47 M N 1.432 120.986 119.600 -0.077 0.000 2.067 47 M HA -0.232 4.250 4.480 0.002 0.000 0.260 47 M C 2.138 178.438 176.300 -0.000 0.000 1.069 47 M CA 1.800 57.047 55.300 -0.088 0.000 1.117 47 M CB -0.649 31.830 32.600 -0.202 0.000 1.334 47 M HN 0.187 nan 8.290 nan 0.000 0.407 48 Q N 0.975 120.774 119.800 -0.002 0.000 2.124 48 Q HA -0.205 4.137 4.340 0.002 0.000 0.202 48 Q C 1.831 177.893 176.000 0.103 0.000 0.977 48 Q CA 2.486 58.325 55.803 0.062 0.000 0.850 48 Q CB -0.758 28.029 28.738 0.082 0.000 0.901 48 Q HN 0.716 nan 8.270 nan 0.000 0.429 49 R N -0.710 119.830 120.500 0.066 0.000 2.280 49 R HA 0.022 4.364 4.340 0.002 0.000 0.207 49 R C 0.583 176.915 176.300 0.052 0.000 1.043 49 R CA 1.485 57.628 56.100 0.070 0.000 1.006 49 R CB -0.110 30.218 30.300 0.047 0.000 0.885 49 R HN 0.192 nan 8.270 nan 0.000 0.467 50 T N -0.026 114.551 114.554 0.037 0.000 3.001 50 T HA 0.081 4.432 4.350 0.002 0.000 0.251 50 T C 0.815 175.503 174.700 -0.020 0.000 1.040 50 T CA -0.320 61.773 62.100 -0.011 0.000 0.985 50 T CB -0.094 68.746 68.868 -0.046 0.000 1.011 50 T HN 0.187 nan 8.240 nan 0.000 0.509 51 F N 2.505 122.388 119.950 -0.112 0.000 2.095 51 F HA -0.164 4.364 4.527 0.002 0.000 0.298 51 F C 2.609 178.295 175.800 -0.191 0.000 1.104 51 F CA 1.500 59.418 58.000 -0.137 0.000 1.232 51 F CB 0.019 38.966 39.000 -0.088 0.000 0.987 51 F HN 0.027 nan 8.300 nan 0.000 0.475 52 Q N 0.600 120.383 119.800 -0.028 0.000 2.119 52 Q HA -0.156 4.186 4.340 0.002 0.000 0.201 52 Q C 2.298 178.109 176.000 -0.315 0.000 0.972 52 Q CA 1.470 57.084 55.803 -0.316 0.000 0.847 52 Q CB -0.426 27.829 28.738 -0.805 0.000 0.903 52 Q HN 0.511 nan 8.270 nan 0.000 0.433 53 A N 0.372 123.058 122.820 -0.224 0.000 1.972 53 A HA -0.125 4.196 4.320 0.002 0.000 0.219 53 A C 2.063 179.525 177.584 -0.202 0.000 1.169 53 A CA 1.075 53.003 52.037 -0.181 0.000 0.635 53 A CB -0.431 18.496 19.000 -0.122 0.000 0.810 53 A HN 0.398 nan 8.150 nan 0.000 0.446 54 I N -0.566 119.850 120.570 -0.255 0.000 2.339 54 I HA -0.134 4.038 4.170 0.002 0.000 0.245 54 I C 2.650 178.562 176.117 -0.341 0.000 1.096 54 I CA 1.756 62.884 61.300 -0.287 0.000 1.408 54 I CB -0.064 37.741 38.000 -0.326 0.000 1.092 54 I HN 0.503 nan 8.210 nan 0.000 0.423 55 T N -3.021 111.252 114.554 -0.469 0.000 3.014 55 T HA 0.309 4.661 4.350 0.002 0.000 0.250 55 T C 1.590 176.111 174.700 -0.299 0.000 1.060 55 T CA 0.540 62.361 62.100 -0.465 0.000 1.040 55 T CB 0.764 69.177 68.868 -0.758 0.000 0.971 55 T HN 0.472 nan 8.240 nan 0.000 0.497 56 G N 0.601 109.239 108.800 -0.269 0.000 2.195 56 G HA2 -0.189 3.772 3.960 0.002 0.000 0.246 56 G HA3 -0.189 3.772 3.960 0.002 0.000 0.246 56 G C 0.176 174.972 174.900 -0.172 0.000 0.984 56 G CA 0.224 45.209 45.100 -0.192 0.000 0.633 56 G HN 0.830 nan 8.290 nan 0.000 0.525 57 T N 0.773 115.230 114.554 -0.162 0.000 2.886 57 T HA 0.593 4.945 4.350 0.002 0.000 0.292 57 T C -0.328 174.417 174.700 0.075 0.000 1.012 57 T CA -0.542 61.564 62.100 0.009 0.000 0.982 57 T CB 1.473 70.437 68.868 0.160 0.000 1.018 57 T HN 0.219 nan 8.240 nan 0.000 0.451 58 F N 2.236 122.313 119.950 0.211 0.000 2.518 58 F HA 0.167 4.695 4.527 0.002 0.000 0.359 58 F C 1.553 177.472 175.800 0.198 0.000 1.118 58 F CA -0.669 57.453 58.000 0.203 0.000 1.287 58 F CB 0.403 39.464 39.000 0.102 0.000 1.132 58 F HN 0.433 nan 8.300 nan 0.000 0.587 59 L N 2.615 123.942 121.223 0.173 0.000 2.013 59 L HA -0.276 4.065 4.340 0.002 0.000 0.212 59 L C 2.176 179.053 176.870 0.013 0.000 1.073 59 L CA 2.229 56.908 54.840 -0.268 0.000 0.753 59 L CB -0.876 40.910 42.059 -0.454 0.000 0.890 59 L HN 0.757 nan 8.230 nan 0.000 0.432 60 D N -0.657 119.782 120.400 0.065 0.000 2.178 60 D HA -0.179 4.463 4.640 0.002 0.000 0.201 60 D C 1.930 178.275 176.300 0.074 0.000 0.980 60 D CA 1.422 55.443 54.000 0.035 0.000 0.842 60 D CB -0.664 40.138 40.800 0.003 0.000 0.948 60 D HN 0.427 nan 8.370 nan 0.000 0.472 61 A N -0.072 122.844 122.820 0.160 0.000 1.898 61 A HA -0.028 4.293 4.320 0.002 0.000 0.216 61 A C 2.090 179.783 177.584 0.182 0.000 1.181 61 A CA 1.107 53.241 52.037 0.163 0.000 0.620 61 A CB -1.178 17.966 19.000 0.241 0.000 0.819 61 A HN 0.237 nan 8.150 nan 0.000 0.442 62 F N 0.886 120.913 119.950 0.128 0.000 2.069 62 F HA -0.167 4.361 4.527 0.002 0.000 0.298 62 F C 1.970 177.871 175.800 0.168 0.000 1.113 62 F CA 1.823 59.929 58.000 0.177 0.000 1.214 62 F CB -0.397 38.763 39.000 0.266 0.000 0.978 62 F HN 0.140 nan 8.300 nan 0.000 0.474 63 L N -0.076 121.173 121.223 0.043 0.000 2.079 63 L HA -0.251 4.091 4.340 0.002 0.000 0.210 63 L C 2.312 179.135 176.870 -0.080 0.000 1.081 63 L CA 1.656 56.466 54.840 -0.050 0.000 0.752 63 L CB -0.790 41.237 42.059 -0.053 0.000 0.896 63 L HN 0.078 nan 8.230 nan 0.000 0.433 64 K N 0.166 120.524 120.400 -0.070 0.000 2.283 64 K HA -0.125 4.197 4.320 0.002 0.000 0.202 64 K C 2.006 178.521 176.600 -0.140 0.000 1.048 64 K CA 0.862 57.101 56.287 -0.080 0.000 0.948 64 K CB 0.028 32.495 32.500 -0.054 0.000 0.742 64 K HN 0.267 nan 8.250 nan 0.000 0.458 65 K N -0.578 119.668 120.400 -0.256 0.000 2.217 65 K HA -0.097 4.225 4.320 0.002 0.000 0.202 65 K C 1.181 177.460 176.600 -0.535 0.000 1.051 65 K CA 1.191 57.206 56.287 -0.453 0.000 0.952 65 K CB 0.062 32.152 32.500 -0.683 0.000 0.736 65 K HN 0.340 nan 8.250 nan 0.000 0.453 66 H N -1.378 117.595 119.070 -0.160 0.000 2.927 66 H HA 0.244 4.802 4.556 0.002 0.000 0.255 66 H C -0.002 175.302 175.328 -0.041 0.000 0.974 66 H CA -0.288 55.686 56.048 -0.123 0.000 1.199 66 H CB 0.742 30.380 29.762 -0.207 0.000 1.447 66 H HN -0.125 nan 8.280 nan 0.000 0.467 67 L N 1.021 122.290 121.223 0.076 0.000 2.334 67 L HA 0.375 4.716 4.340 0.002 0.000 0.270 67 L C 0.429 177.347 176.870 0.081 0.000 1.018 67 L CA -1.188 53.733 54.840 0.135 0.000 0.811 67 L CB 1.677 43.828 42.059 0.152 0.000 1.271 67 L HN 0.141 nan 8.230 nan 0.000 0.443 68 S N 0.208 115.978 115.700 0.116 0.000 2.576 68 S HA 0.018 4.490 4.470 0.002 0.000 0.272 68 S C 0.918 175.527 174.600 0.015 0.000 1.352 68 S CA -0.252 57.975 58.200 0.044 0.000 1.021 68 S CB 0.946 64.165 63.200 0.031 0.000 0.887 68 S HN 0.776 nan 8.310 nan 0.000 0.542 69 K N 0.856 121.234 120.400 -0.036 0.000 2.063 69 K HA -0.189 4.133 4.320 0.002 0.000 0.208 69 K C 1.160 177.715 176.600 -0.074 0.000 1.048 69 K CA 2.049 58.302 56.287 -0.057 0.000 0.928 69 K CB -0.406 32.053 32.500 -0.068 0.000 0.713 69 K HN 0.713 nan 8.250 nan 0.000 0.442 70 D N -0.152 120.167 120.400 -0.134 0.000 2.117 70 D HA -0.160 4.481 4.640 0.002 0.000 0.197 70 D C 1.589 177.860 176.300 -0.048 0.000 0.987 70 D CA 0.919 54.771 54.000 -0.247 0.000 0.829 70 D CB -0.228 40.159 40.800 -0.689 0.000 0.961 70 D HN 0.178 nan 8.370 nan 0.000 0.460 71 F N 1.635 121.528 119.950 -0.095 0.000 2.163 71 F HA -0.084 4.444 4.527 0.003 0.000 0.297 71 F C 2.208 178.023 175.800 0.024 0.000 1.094 71 F CA 1.404 59.467 58.000 0.105 0.000 1.290 71 F CB -0.258 38.824 39.000 0.136 0.000 1.017 71 F HN -0.072 nan 8.300 nan 0.000 0.483 72 E N -0.583 119.549 120.200 -0.114 0.000 2.106 72 E HA -0.175 4.177 4.350 0.002 0.000 0.192 72 E C 2.245 178.726 176.600 -0.199 0.000 0.984 72 E CA 1.613 57.880 56.400 -0.222 0.000 0.806 72 E CB -1.002 28.627 29.700 -0.119 0.000 0.750 72 E HN 0.243 nan 8.360 nan 0.000 0.458 73 S N -0.400 115.229 115.700 -0.117 0.000 2.370 73 S HA -0.138 4.333 4.470 0.002 0.000 0.226 73 S C 1.814 176.351 174.600 -0.105 0.000 1.033 73 S CA 1.162 59.305 58.200 -0.095 0.000 1.011 73 S CB -0.468 62.696 63.200 -0.060 0.000 0.852 73 S HN 0.387 nan 8.310 nan 0.000 0.457 74 L N 1.805 122.984 121.223 -0.074 0.000 1.989 74 L HA -0.020 4.322 4.340 0.002 0.000 0.211 74 L C 2.361 179.082 176.870 -0.250 0.000 1.071 74 L CA 1.885 56.675 54.840 -0.085 0.000 0.749 74 L CB -1.045 41.047 42.059 0.055 0.000 0.890 74 L HN 0.234 nan 8.230 nan 0.000 0.431 75 V N -0.228 119.443 119.914 -0.405 0.000 2.332 75 V HA -0.313 3.809 4.120 0.002 0.000 0.248 75 V C 2.596 178.352 176.094 -0.563 0.000 1.055 75 V CA 1.997 63.960 62.300 -0.562 0.000 1.038 75 V CB -0.622 30.807 31.823 -0.658 0.000 0.651 75 V HN 0.461 nan 8.190 nan 0.000 0.450 76 L N -1.109 119.894 121.223 -0.367 0.000 2.362 76 L HA -0.119 4.222 4.340 0.002 0.000 0.219 76 L C 2.234 178.985 176.870 -0.198 0.000 1.134 76 L CA 1.186 55.867 54.840 -0.265 0.000 0.807 76 L CB -0.275 41.685 42.059 -0.164 0.000 0.927 76 L HN 0.369 nan 8.230 nan 0.000 0.447 77 M N -1.271 118.216 119.600 -0.188 0.000 2.541 77 M HA -0.023 4.459 4.480 0.002 0.000 0.252 77 M C 1.722 177.966 176.300 -0.092 0.000 1.125 77 M CA 0.789 56.023 55.300 -0.109 0.000 1.091 77 M CB 0.242 32.795 32.600 -0.079 0.000 1.420 77 M HN 0.238 nan 8.290 nan 0.000 0.486 78 L N -1.337 119.765 121.223 -0.201 0.000 2.375 78 L HA -0.034 4.308 4.340 0.002 0.000 0.215 78 L C 0.540 177.480 176.870 0.116 0.000 1.108 78 L CA 0.378 55.170 54.840 -0.079 0.000 0.830 78 L CB -0.148 41.764 42.059 -0.245 0.000 0.959 78 L HN 0.225 nan 8.230 nan 0.000 0.457 79 Y N 2.185 122.492 120.300 0.011 0.000 2.933 79 Y HA 0.296 4.848 4.550 0.002 0.000 0.380 79 Y C 0.347 176.252 175.900 0.009 0.000 1.056 79 Y CA -1.125 56.981 58.100 0.010 0.000 1.704 79 Y CB -0.858 37.587 38.460 -0.024 0.000 1.558 79 Y HN 0.195 nan 8.280 nan 0.000 0.501 80 K N -0.954 119.543 120.400 0.161 0.000 2.587 80 K HA 0.515 4.836 4.320 0.002 0.000 0.276 80 K C -3.638 173.000 176.600 0.064 0.000 0.956 80 K CA -1.948 54.392 56.287 0.089 0.000 0.857 80 K CB 2.273 34.809 32.500 0.060 0.000 1.431 80 K HN -0.243 nan 8.250 nan 0.000 0.420 81 P HA 0.095 nan 4.420 nan 0.000 0.272 81 P C -0.019 177.291 177.300 0.016 0.000 1.240 81 P CA -0.360 62.755 63.100 0.026 0.000 0.791 81 P CB 0.944 32.659 31.700 0.026 0.000 0.978 82 R N 1.057 121.558 120.500 0.001 0.000 2.091 82 R HA -0.162 4.179 4.340 0.002 0.000 0.238 82 R C 2.266 178.570 176.300 0.007 0.000 1.136 82 R CA 2.086 58.178 56.100 -0.013 0.000 0.959 82 R CB -0.941 29.345 30.300 -0.024 0.000 0.856 82 R HN 0.591 nan 8.270 nan 0.000 0.437 83 A N 0.442 123.276 122.820 0.023 0.000 1.908 83 A HA -0.289 4.032 4.320 0.002 0.000 0.218 83 A C 2.043 179.659 177.584 0.052 0.000 1.181 83 A CA 1.811 53.872 52.037 0.039 0.000 0.627 83 A CB -0.598 18.429 19.000 0.045 0.000 0.818 83 A HN 0.382 nan 8.150 nan 0.000 0.445 84 Q N -0.652 119.171 119.800 0.039 0.000 2.050 84 Q HA -0.140 4.202 4.340 0.002 0.000 0.202 84 Q C 1.889 177.919 176.000 0.051 0.000 0.980 84 Q CA 1.824 57.650 55.803 0.038 0.000 0.840 84 Q CB -0.539 28.213 28.738 0.023 0.000 0.898 84 Q HN 0.508 nan 8.270 nan 0.000 0.424 85 L N -0.101 121.143 121.223 0.034 0.000 2.013 85 L HA -0.165 4.176 4.340 0.002 0.000 0.212 85 L C 2.011 178.905 176.870 0.040 0.000 1.073 85 L CA 1.846 56.702 54.840 0.026 0.000 0.753 85 L CB -0.696 41.364 42.059 0.002 0.000 0.890 85 L HN 0.407 nan 8.230 nan 0.000 0.432 86 L N -1.635 119.612 121.223 0.040 0.000 2.046 86 L HA -0.270 4.071 4.340 0.002 0.000 0.208 86 L C 2.643 179.588 176.870 0.125 0.000 1.077 86 L CA 1.514 56.384 54.840 0.050 0.000 0.747 86 L CB -1.085 40.992 42.059 0.029 0.000 0.896 86 L HN 0.410 nan 8.230 nan 0.000 0.432 87 C N 0.300 119.715 119.300 0.192 0.000 2.413 87 C HA -0.157 4.304 4.460 0.002 0.000 0.276 87 C C 2.669 177.860 174.990 0.335 0.000 1.236 87 C CA 0.770 60.013 59.018 0.376 0.000 1.735 87 C CB -0.768 27.168 27.740 0.327 0.000 2.031 87 C HN 0.522 nan 8.230 nan 0.000 0.474 88 E N 0.535 120.861 120.200 0.210 0.000 2.110 88 E HA -0.171 4.181 4.350 0.002 0.000 0.193 88 E C 2.041 178.688 176.600 0.078 0.000 0.988 88 E CA 1.016 57.507 56.400 0.152 0.000 0.804 88 E CB -0.216 29.543 29.700 0.097 0.000 0.745 88 E HN 0.634 nan 8.360 nan 0.000 0.458 89 L N 0.578 121.841 121.223 0.066 0.000 2.093 89 L HA -0.171 4.170 4.340 0.002 0.000 0.208 89 L C 2.400 179.287 176.870 0.028 0.000 1.085 89 L CA 0.856 55.714 54.840 0.029 0.000 0.755 89 L CB -0.306 41.762 42.059 0.014 0.000 0.904 89 L HN 0.152 nan 8.230 nan 0.000 0.435 90 I N -0.479 120.131 120.570 0.067 0.000 2.142 90 I HA -0.293 3.879 4.170 0.002 0.000 0.240 90 I C 2.811 178.951 176.117 0.037 0.000 1.078 90 I CA 0.996 62.323 61.300 0.044 0.000 1.343 90 I CB -0.259 37.754 38.000 0.023 0.000 1.046 90 I HN 0.204 nan 8.210 nan 0.000 0.405 91 R N 1.714 122.250 120.500 0.060 0.000 2.096 91 R HA -0.150 4.192 4.340 0.002 0.000 0.240 91 R C 2.129 178.358 176.300 -0.118 0.000 1.139 91 R CA 2.029 58.029 56.100 -0.167 0.000 0.952 91 R CB -1.286 28.639 30.300 -0.625 0.000 0.854 91 R HN 0.364 nan 8.270 nan 0.000 0.436 92 G N -0.802 107.958 108.800 -0.067 0.000 2.509 92 G HA2 -0.121 3.841 3.960 0.002 0.000 0.218 92 G HA3 -0.121 3.841 3.960 0.002 0.000 0.218 92 G C 1.432 176.307 174.900 -0.041 0.000 1.124 92 G CA 0.564 45.634 45.100 -0.051 0.000 0.776 92 G HN 0.498 nan 8.290 nan 0.000 0.547 93 A N 0.607 123.407 122.820 -0.034 0.000 2.125 93 A HA 0.083 4.405 4.320 0.002 0.000 0.219 93 A C 2.200 179.768 177.584 -0.026 0.000 1.156 93 A CA 2.041 54.061 52.037 -0.029 0.000 0.671 93 A CB -0.379 18.608 19.000 -0.020 0.000 0.794 93 A HN 0.490 nan 8.150 nan 0.000 0.459 94 T N -3.768 110.767 114.554 -0.031 0.000 3.266 94 T HA 0.293 4.644 4.350 0.002 0.000 0.278 94 T C 1.044 175.724 174.700 -0.033 0.000 1.010 94 T CA 0.199 62.283 62.100 -0.025 0.000 0.909 94 T CB 0.320 69.177 68.868 -0.018 0.000 1.122 94 T HN 0.419 nan 8.240 nan 0.000 0.536 95 K N 1.328 121.705 120.400 -0.039 0.000 2.097 95 K HA 0.027 4.349 4.320 0.002 0.000 0.205 95 K C 2.115 178.697 176.600 -0.031 0.000 1.050 95 K CA 1.365 57.629 56.287 -0.039 0.000 0.938 95 K CB -0.742 31.734 32.500 -0.041 0.000 0.718 95 K HN 0.439 nan 8.250 nan 0.000 0.442 96 G N 0.011 108.794 108.800 -0.028 0.000 2.813 96 G HA2 0.021 3.982 3.960 0.002 0.000 0.208 96 G HA3 0.021 3.982 3.960 0.002 0.000 0.208 96 G C 0.751 175.640 174.900 -0.018 0.000 1.395 96 G CA 1.379 46.465 45.100 -0.024 0.000 0.849 96 G HN 0.530 nan 8.290 nan 0.000 0.617 97 A N -2.513 120.299 122.820 -0.013 0.000 2.402 97 A HA 0.429 4.750 4.320 0.002 0.000 0.221 97 A C 0.586 178.169 177.584 -0.002 0.000 2.887 97 A CA 0.808 52.841 52.037 -0.007 0.000 1.591 97 A CB -0.926 18.070 19.000 -0.007 0.000 0.160 97 A HN 1.665 nan 8.150 nan 0.000 0.567 98 G N -0.862 107.936 108.800 -0.004 0.000 3.013 98 G HA2 0.629 4.590 3.960 0.002 0.000 0.278 98 G HA3 0.629 4.590 3.960 0.002 0.000 0.278 98 G C -0.604 174.298 174.900 0.004 0.000 1.353 98 G CA -0.031 45.070 45.100 0.003 0.000 1.043 98 G HN 0.351 nan 8.290 nan 0.000 0.523 99 T N 0.729 115.291 114.554 0.014 0.000 2.779 99 T HA 0.315 4.667 4.350 0.002 0.000 0.280 99 T C -0.933 173.760 174.700 -0.012 0.000 0.987 99 T CA -0.268 61.843 62.100 0.018 0.000 0.966 99 T CB 1.559 70.466 68.868 0.065 0.000 0.933 99 T HN 0.419 nan 8.240 nan 0.000 0.442 100 D N 2.888 123.269 120.400 -0.031 0.000 2.470 100 D HA 0.081 4.723 4.640 0.002 0.000 0.226 100 D C 1.140 177.384 176.300 -0.093 0.000 1.196 100 D CA -0.033 53.925 54.000 -0.069 0.000 0.979 100 D CB 0.474 41.235 40.800 -0.065 0.000 1.059 100 D HN 0.557 nan 8.370 nan 0.000 0.515 101 E N 1.918 122.029 120.200 -0.149 0.000 2.077 101 E HA -0.196 4.155 4.350 0.002 0.000 0.193 101 E C 1.574 177.961 176.600 -0.355 0.000 0.989 101 E CA 0.949 57.177 56.400 -0.287 0.000 0.800 101 E CB 0.284 29.644 29.700 -0.566 0.000 0.746 101 E HN 0.417 nan 8.360 nan 0.000 0.452 102 K N 0.331 120.533 120.400 -0.329 0.000 2.063 102 K HA -0.165 4.157 4.320 0.002 0.000 0.208 102 K C 2.380 178.874 176.600 -0.176 0.000 1.048 102 K CA 1.277 57.380 56.287 -0.308 0.000 0.928 102 K CB -0.353 31.957 32.500 -0.316 0.000 0.713 102 K HN 0.199 nan 8.250 nan 0.000 0.442 103 C N 1.072 120.295 119.300 -0.128 0.000 2.446 103 C HA -0.026 4.435 4.460 0.002 0.000 0.277 103 C C 2.426 177.394 174.990 -0.037 0.000 1.275 103 C CA 0.464 59.442 59.018 -0.067 0.000 1.727 103 C CB -0.901 26.805 27.740 -0.057 0.000 2.010 103 C HN 0.397 nan 8.230 nan 0.000 0.486 104 L N 0.413 121.615 121.223 -0.036 0.000 2.046 104 L HA -0.113 4.228 4.340 0.002 0.000 0.208 104 L C 2.684 179.566 176.870 0.019 0.000 1.077 104 L CA 1.387 56.228 54.840 0.003 0.000 0.747 104 L CB -0.719 41.369 42.059 0.048 0.000 0.896 104 L HN 0.245 nan 8.230 nan 0.000 0.432 105 V N -0.138 119.780 119.914 0.007 0.000 2.255 105 V HA -0.317 3.805 4.120 0.002 0.000 0.247 105 V C 2.154 178.289 176.094 0.067 0.000 1.051 105 V CA 2.021 64.350 62.300 0.049 0.000 1.018 105 V CB -0.544 31.299 31.823 0.035 0.000 0.641 105 V HN 0.438 nan 8.190 nan 0.000 0.445 106 D N -0.136 120.319 120.400 0.092 0.000 2.133 106 D HA -0.148 4.493 4.640 0.002 0.000 0.195 106 D C 2.064 178.399 176.300 0.058 0.000 0.997 106 D CA 1.457 55.527 54.000 0.118 0.000 0.840 106 D CB -0.284 40.575 40.800 0.097 0.000 0.947 106 D HN 0.355 nan 8.370 nan 0.000 0.452 107 V N 0.459 120.382 119.914 0.016 0.000 2.273 107 V HA -0.118 4.004 4.120 0.002 0.000 0.242 107 V C 2.603 178.660 176.094 -0.061 0.000 1.035 107 V CA 0.854 63.144 62.300 -0.016 0.000 1.013 107 V CB -0.430 31.384 31.823 -0.016 0.000 0.652 107 V HN 0.134 nan 8.190 nan 0.000 0.452 108 L N -0.394 120.796 121.223 -0.055 0.000 2.191 108 L HA -0.098 4.243 4.340 0.002 0.000 0.212 108 L C 2.072 178.858 176.870 -0.140 0.000 1.103 108 L CA 1.212 56.005 54.840 -0.078 0.000 0.769 108 L CB -0.299 41.736 42.059 -0.040 0.000 0.908 108 L HN 0.310 nan 8.230 nan 0.000 0.438 109 L N -0.741 120.381 121.223 -0.168 0.000 2.591 109 L HA 0.027 4.369 4.340 0.002 0.000 0.228 109 L C 1.172 177.662 176.870 -0.633 0.000 1.133 109 L CA 0.602 55.284 54.840 -0.264 0.000 0.880 109 L CB -0.341 41.616 42.059 -0.170 0.000 1.033 109 L HN 0.356 nan 8.230 nan 0.000 0.450 110 T N -3.370 110.772 114.554 -0.686 0.000 3.442 110 T HA 0.394 4.746 4.350 0.002 0.000 0.295 110 T C 0.007 174.285 174.700 -0.702 0.000 1.007 110 T CA -0.277 61.099 62.100 -1.207 0.000 0.962 110 T CB -0.296 68.355 68.868 -0.361 0.000 1.187 110 T HN -0.051 nan 8.240 nan 0.000 0.490 111 I N 2.281 122.547 120.570 -0.508 0.000 2.321 111 I HA 0.362 4.534 4.170 0.002 0.000 0.291 111 I C 0.195 176.340 176.117 0.048 0.000 0.998 111 I CA -0.927 60.288 61.300 -0.141 0.000 1.227 111 I CB 1.233 39.172 38.000 -0.101 0.000 1.368 111 I HN 0.152 nan 8.210 nan 0.000 0.466 112 E N 3.996 124.272 120.200 0.127 0.000 2.398 112 E HA 0.060 4.412 4.350 0.002 0.000 0.263 112 E C 1.022 177.578 176.600 -0.074 0.000 1.046 112 E CA 0.065 56.514 56.400 0.081 0.000 0.908 112 E CB 0.879 30.491 29.700 -0.146 0.000 0.963 112 E HN 0.569 nan 8.360 nan 0.000 0.431 113 T N 1.849 116.408 114.554 0.010 0.000 2.665 113 T HA -0.244 4.107 4.350 0.002 0.000 0.268 113 T C 1.513 176.218 174.700 0.007 0.000 1.035 113 T CA 2.215 64.329 62.100 0.023 0.000 1.151 113 T CB -0.492 68.415 68.868 0.065 0.000 0.862 113 T HN 0.662 nan 8.240 nan 0.000 0.438 114 H N 1.049 120.151 119.070 0.054 0.000 2.541 114 H HA 0.043 4.600 4.556 0.002 0.000 0.289 114 H C 1.676 177.031 175.328 0.044 0.000 1.054 114 H CA 1.447 57.520 56.048 0.041 0.000 1.250 114 H CB -0.384 29.398 29.762 0.032 0.000 1.369 114 H HN 0.479 nan 8.280 nan 0.000 0.578 115 E N 0.222 120.294 120.200 -0.214 0.000 2.431 115 E HA 0.047 4.398 4.350 0.002 0.000 0.200 115 E C 1.968 178.555 176.600 -0.022 0.000 0.995 115 E CA 0.473 56.810 56.400 -0.104 0.000 0.915 115 E CB 0.460 30.047 29.700 -0.188 0.000 0.930 115 E HN 0.328 nan 8.360 nan 0.000 0.496 116 V N 1.929 121.831 119.914 -0.020 0.000 2.287 116 V HA -0.303 3.819 4.120 0.002 0.000 0.248 116 V C 2.514 178.623 176.094 0.026 0.000 1.053 116 V CA 2.127 64.430 62.300 0.004 0.000 1.027 116 V CB -0.500 31.328 31.823 0.008 0.000 0.646 116 V HN 0.233 nan 8.190 nan 0.000 0.447 117 R N 0.051 120.572 120.500 0.035 0.000 2.073 117 R HA -0.231 4.110 4.340 0.002 0.000 0.234 117 R C 2.421 178.752 176.300 0.052 0.000 1.134 117 R CA 2.177 58.302 56.100 0.041 0.000 0.952 117 R CB -0.382 29.942 30.300 0.040 0.000 0.850 117 R HN 0.672 nan 8.270 nan 0.000 0.433 118 E N 0.286 120.518 120.200 0.054 0.000 2.118 118 E HA -0.207 4.144 4.350 0.002 0.000 0.195 118 E C 2.004 178.647 176.600 0.071 0.000 0.992 118 E CA 1.505 57.940 56.400 0.060 0.000 0.804 118 E CB -0.073 29.662 29.700 0.059 0.000 0.741 118 E HN 0.461 nan 8.360 nan 0.000 0.458 119 I N 0.206 120.817 120.570 0.069 0.000 2.193 119 I HA -0.245 3.927 4.170 0.002 0.000 0.240 119 I C 2.711 178.911 176.117 0.139 0.000 1.084 119 I CA 0.973 62.329 61.300 0.093 0.000 1.365 119 I CB -0.237 37.802 38.000 0.065 0.000 1.064 119 I HN 0.030 nan 8.210 nan 0.000 0.410 120 R N 0.500 121.064 120.500 0.107 0.000 2.096 120 R HA -0.252 4.089 4.340 0.002 0.000 0.240 120 R C 2.353 178.761 176.300 0.179 0.000 1.139 120 R CA 1.830 58.008 56.100 0.129 0.000 0.952 120 R CB -0.474 29.868 30.300 0.070 0.000 0.854 120 R HN 0.467 nan 8.270 nan 0.000 0.436 121 Q N 0.367 120.246 119.800 0.131 0.000 2.030 121 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 121 Q C 2.289 178.385 176.000 0.160 0.000 0.986 121 Q CA 1.361 57.247 55.803 0.139 0.000 0.843 121 Q CB -0.208 28.583 28.738 0.087 0.000 0.904 121 Q HN 0.367 nan 8.270 nan 0.000 0.420 122 L N -0.347 120.949 121.223 0.121 0.000 2.046 122 L HA -0.241 4.100 4.340 0.002 0.000 0.208 122 L C 2.302 179.208 176.870 0.061 0.000 1.077 122 L CA 1.459 56.340 54.840 0.068 0.000 0.747 122 L CB -0.294 41.799 42.059 0.057 0.000 0.896 122 L HN 0.338 nan 8.230 nan 0.000 0.432 123 Y N -0.800 119.560 120.300 0.100 0.000 2.128 123 Y HA -0.389 4.162 4.550 0.002 0.000 0.284 123 Y C 2.574 178.575 175.900 0.170 0.000 1.154 123 Y CA 2.342 60.545 58.100 0.172 0.000 1.149 123 Y CB -0.536 38.037 38.460 0.189 0.000 0.976 123 Y HN 0.231 nan 8.280 nan 0.000 0.505 124 Y N 0.890 121.318 120.300 0.212 0.000 2.145 124 Y HA -0.340 4.213 4.550 0.004 0.000 0.286 124 Y C 2.728 178.623 175.900 -0.008 0.000 1.145 124 Y CA 2.303 60.476 58.100 0.122 0.000 1.148 124 Y CB -0.745 37.781 38.460 0.110 0.000 0.981 124 Y HN 0.314 nan 8.280 nan 0.000 0.507 125 Q N -0.073 119.725 119.800 -0.002 0.000 2.096 125 Q HA -0.212 4.130 4.340 0.002 0.000 0.204 125 Q C 2.075 177.898 176.000 -0.296 0.000 0.982 125 Q CA 2.228 57.956 55.803 -0.125 0.000 0.850 125 Q CB -0.267 28.451 28.738 -0.035 0.000 0.901 125 Q HN 0.638 nan 8.270 nan 0.000 0.422 126 L N -1.296 119.663 121.223 -0.440 0.000 2.095 126 L HA -0.090 4.251 4.340 0.002 0.000 0.204 126 L C 1.031 177.371 176.870 -0.883 0.000 1.080 126 L CA 0.819 55.188 54.840 -0.786 0.000 0.759 126 L CB 0.107 41.410 42.059 -1.261 0.000 0.914 126 L HN 0.294 nan 8.230 nan 0.000 0.439 127 Y N -1.019 119.054 120.300 -0.378 0.000 2.527 127 Y HA 0.130 4.681 4.550 0.002 0.000 0.247 127 Y C 0.661 176.404 175.900 -0.262 0.000 1.138 127 Y CA -0.985 56.916 58.100 -0.331 0.000 1.228 127 Y CB -0.607 37.572 38.460 -0.467 0.000 1.252 127 Y HN 0.322 nan 8.280 nan 0.000 0.531 128 N N -0.189 118.315 118.700 -0.326 0.000 2.701 128 N HA -0.268 4.473 4.740 0.002 0.000 0.250 128 N C -1.071 174.333 175.510 -0.178 0.000 1.046 128 N CA 1.266 53.956 53.050 -0.600 0.000 0.733 128 N CB -1.358 36.845 38.487 -0.474 0.000 0.973 128 N HN 0.348 nan 8.380 nan 0.000 0.541 129 D N -1.173 119.299 120.400 0.120 0.000 2.547 129 D HA 0.476 5.118 4.640 0.002 0.000 0.231 129 D C -0.632 175.962 176.300 0.490 0.000 1.099 129 D CA -0.277 53.912 54.000 0.315 0.000 0.901 129 D CB 1.741 42.693 40.800 0.254 0.000 1.478 129 D HN 0.304 nan 8.370 nan 0.000 0.471 130 S N 1.419 117.335 115.700 0.360 0.000 2.565 130 S HA 0.150 4.622 4.470 0.002 0.000 0.276 130 S C 1.444 176.119 174.600 0.124 0.000 1.326 130 S CA -0.613 57.741 58.200 0.256 0.000 1.045 130 S CB 1.012 64.286 63.200 0.124 0.000 0.918 130 S HN 0.564 nan 8.310 nan 0.000 0.505 131 L N 3.541 124.779 121.223 0.025 0.000 2.056 131 L HA 0.147 4.488 4.340 0.002 0.000 0.207 131 L C 2.437 179.204 176.870 -0.171 0.000 1.078 131 L CA 1.874 56.549 54.840 -0.274 0.000 0.749 131 L CB -1.230 40.686 42.059 -0.238 0.000 0.901 131 L HN 0.971 nan 8.230 nan 0.000 0.433 132 G N -0.619 108.141 108.800 -0.067 0.000 2.469 132 G HA2 -0.323 3.638 3.960 0.002 0.000 0.219 132 G HA3 -0.323 3.638 3.960 0.002 0.000 0.219 132 G C 1.097 175.978 174.900 -0.031 0.000 1.150 132 G CA 1.100 46.175 45.100 -0.042 0.000 0.763 132 G HN 0.390 nan 8.290 nan 0.000 0.561 133 D N -0.083 120.312 120.400 -0.008 0.000 2.097 133 D HA -0.066 4.576 4.640 0.002 0.000 0.197 133 D C 2.790 179.088 176.300 -0.003 0.000 0.984 133 D CA 0.626 54.632 54.000 0.009 0.000 0.826 133 D CB -0.476 40.350 40.800 0.045 0.000 0.973 133 D HN 0.185 nan 8.370 nan 0.000 0.460 134 V N 0.429 120.329 119.914 -0.025 0.000 2.295 134 V HA -0.205 3.917 4.120 0.002 0.000 0.246 134 V C 2.591 178.649 176.094 -0.059 0.000 1.049 134 V CA 1.068 63.341 62.300 -0.044 0.000 1.024 134 V CB -0.399 31.359 31.823 -0.109 0.000 0.648 134 V HN 0.065 nan 8.190 nan 0.000 0.447 135 V N 0.118 119.979 119.914 -0.088 0.000 2.295 135 V HA -0.248 3.873 4.120 0.002 0.000 0.246 135 V C 2.633 178.717 176.094 -0.017 0.000 1.049 135 V CA 2.282 64.552 62.300 -0.049 0.000 1.024 135 V CB -0.800 30.989 31.823 -0.056 0.000 0.648 135 V HN 0.495 nan 8.190 nan 0.000 0.447 136 R N 1.243 121.729 120.500 -0.023 0.000 2.083 136 R HA -0.199 4.143 4.340 0.002 0.000 0.237 136 R C 2.249 178.542 176.300 -0.012 0.000 1.137 136 R CA 2.273 58.360 56.100 -0.021 0.000 0.951 136 R CB -0.750 29.539 30.300 -0.019 0.000 0.851 136 R HN 0.556 nan 8.270 nan 0.000 0.434 137 K N -0.160 120.238 120.400 -0.003 0.000 2.032 137 K HA -0.149 4.172 4.320 0.002 0.000 0.209 137 K C 1.306 177.916 176.600 0.017 0.000 1.048 137 K CA 2.081 58.372 56.287 0.007 0.000 0.927 137 K CB -0.235 32.273 32.500 0.013 0.000 0.712 137 K HN 0.158 nan 8.250 nan 0.000 0.441 138 D N -0.135 120.279 120.400 0.023 0.000 2.178 138 D HA -0.119 4.522 4.640 0.002 0.000 0.201 138 D C 1.541 177.895 176.300 0.089 0.000 0.980 138 D CA 1.106 55.135 54.000 0.048 0.000 0.842 138 D CB -0.069 40.759 40.800 0.045 0.000 0.948 138 D HN 0.324 nan 8.370 nan 0.000 0.472 139 C N -1.000 118.340 119.300 0.068 0.000 3.188 139 C HA 0.569 5.030 4.460 0.002 0.000 0.315 139 C C 1.411 176.364 174.990 -0.063 0.000 1.285 139 C CA 0.094 59.151 59.018 0.065 0.000 1.729 139 C CB -0.366 27.399 27.740 0.040 0.000 2.257 139 C HN 0.512 nan 8.230 nan 0.000 0.645 140 G N 1.275 110.043 108.800 -0.054 0.000 2.645 140 G HA2 -0.235 3.727 3.960 0.002 0.000 0.246 140 G HA3 -0.235 3.727 3.960 0.002 0.000 0.246 140 G C -0.329 174.482 174.900 -0.149 0.000 1.322 140 G CA 0.609 45.657 45.100 -0.086 0.000 0.898 140 G HN 0.380 nan 8.290 nan 0.000 0.573 141 D N -1.335 118.968 120.400 -0.162 0.000 2.651 141 D HA 0.227 4.869 4.640 0.002 0.000 0.280 141 D C 1.398 177.576 176.300 -0.205 0.000 1.496 141 D CA 0.425 54.324 54.000 -0.168 0.000 0.792 141 D CB 0.078 40.818 40.800 -0.099 0.000 1.144 141 D HN 0.483 nan 8.370 nan 0.000 0.470 142 K N -0.527 119.691 120.400 -0.304 0.000 1.995 142 K HA -0.003 4.318 4.320 0.002 0.000 0.207 142 K C -0.066 176.249 176.600 -0.475 0.000 1.041 142 K CA 0.616 56.642 56.287 -0.434 0.000 0.942 142 K CB 0.133 32.239 32.500 -0.657 0.000 0.731 142 K HN 0.014 nan 8.250 nan 0.000 0.439 143 Y N 0.863 120.983 120.300 -0.300 0.000 2.326 143 Y HA -0.023 4.529 4.550 0.002 0.000 0.333 143 Y C 1.658 177.382 175.900 -0.294 0.000 1.240 143 Y CA -0.429 57.481 58.100 -0.317 0.000 1.365 143 Y CB 0.492 38.627 38.460 -0.543 0.000 1.289 143 Y HN 0.077 nan 8.280 nan 0.000 0.548 144 M N 1.794 121.469 119.600 0.125 0.000 2.108 144 M HA -0.240 4.242 4.480 0.002 0.000 0.261 144 M C 2.083 178.502 176.300 0.198 0.000 1.066 144 M CA 1.431 56.847 55.300 0.192 0.000 1.107 144 M CB -1.044 31.717 32.600 0.269 0.000 1.356 144 M HN 0.962 nan 8.290 nan 0.000 0.406 145 W N 0.404 121.811 121.300 0.178 0.000 2.363 145 W HA -0.041 4.620 4.660 0.003 0.000 0.296 145 W C 1.779 178.317 176.519 0.032 0.000 1.212 145 W CA 1.210 58.582 57.345 0.045 0.000 1.260 145 W CB -1.337 28.140 29.460 0.029 0.000 1.131 145 W HN 0.212 nan 8.180 nan 0.000 0.530 146 A N 1.600 123.994 122.820 -0.709 0.000 1.930 146 A HA -0.104 4.217 4.320 0.002 0.000 0.215 146 A C 2.168 179.605 177.584 -0.247 0.000 1.176 146 A CA 1.544 53.176 52.037 -0.676 0.000 0.632 146 A CB -0.649 17.707 19.000 -1.073 0.000 0.819 146 A HN 0.275 nan 8.150 nan 0.000 0.445 147 K N -0.761 119.536 120.400 -0.172 0.000 2.057 147 K HA -0.130 4.191 4.320 0.002 0.000 0.207 147 K C 1.918 178.520 176.600 0.002 0.000 1.049 147 K CA 1.416 57.675 56.287 -0.047 0.000 0.931 147 K CB -0.355 32.158 32.500 0.022 0.000 0.714 147 K HN 0.400 nan 8.250 nan 0.000 0.440 148 L N 1.959 123.182 121.223 -0.001 0.000 2.005 148 L HA -0.130 4.211 4.340 0.002 0.000 0.207 148 L C 2.087 178.927 176.870 -0.050 0.000 1.072 148 L CA 1.448 56.249 54.840 -0.064 0.000 0.744 148 L CB -0.489 41.367 42.059 -0.338 0.000 0.895 148 L HN 0.240 nan 8.230 nan 0.000 0.433 149 I N -2.676 117.883 120.570 -0.019 0.000 2.361 149 I HA -0.198 3.974 4.170 0.002 0.000 0.251 149 I C 2.006 178.120 176.117 -0.004 0.000 1.133 149 I CA 1.526 62.830 61.300 0.006 0.000 1.413 149 I CB -0.800 37.250 38.000 0.083 0.000 1.073 149 I HN 0.284 nan 8.210 nan 0.000 0.424 150 N N 2.195 120.887 118.700 -0.014 0.000 2.084 150 N HA -0.111 4.631 4.740 0.002 0.000 0.190 150 N C 2.095 177.604 175.510 -0.001 0.000 1.030 150 N CA 1.957 54.998 53.050 -0.016 0.000 0.849 150 N CB -0.412 38.057 38.487 -0.029 0.000 1.012 150 N HN 0.568 nan 8.380 nan 0.000 0.423 151 A N 0.748 123.575 122.820 0.012 0.000 1.933 151 A HA -0.074 4.247 4.320 0.002 0.000 0.218 151 A C 2.514 180.115 177.584 0.029 0.000 1.175 151 A CA 1.256 53.313 52.037 0.033 0.000 0.628 151 A CB -0.654 18.383 19.000 0.062 0.000 0.814 151 A HN 0.118 nan 8.150 nan 0.000 0.444 152 V N -0.346 119.576 119.914 0.013 0.000 2.379 152 V HA -0.178 3.944 4.120 0.002 0.000 0.245 152 V C 3.012 179.104 176.094 -0.003 0.000 1.044 152 V CA 1.724 64.027 62.300 0.006 0.000 1.036 152 V CB -1.126 30.686 31.823 -0.019 0.000 0.664 152 V HN 0.593 nan 8.190 nan 0.000 0.453 153 A N 0.570 123.383 122.820 -0.012 0.000 2.019 153 A HA -0.193 4.128 4.320 0.002 0.000 0.219 153 A C 2.348 179.924 177.584 -0.012 0.000 1.164 153 A CA 2.438 54.462 52.037 -0.022 0.000 0.644 153 A CB -0.594 18.386 19.000 -0.033 0.000 0.805 153 A HN 0.647 nan 8.150 nan 0.000 0.449 154 T N -4.429 110.125 114.554 -0.001 0.000 2.971 154 T HA 0.426 4.778 4.350 0.002 0.000 0.252 154 T C 1.046 175.755 174.700 0.015 0.000 1.022 154 T CA 0.617 62.720 62.100 0.005 0.000 0.980 154 T CB 0.023 68.894 68.868 0.006 0.000 1.044 154 T HN 0.410 nan 8.240 nan 0.000 0.501 155 G N 0.419 109.233 108.800 0.022 0.000 2.532 155 G HA2 0.588 4.550 3.960 0.002 0.000 0.291 155 G HA3 0.588 4.550 3.960 0.002 0.000 0.291 155 G C -1.317 173.604 174.900 0.034 0.000 1.349 155 G CA -0.546 44.574 45.100 0.033 0.000 1.038 155 G HN 0.302 nan 8.290 nan 0.000 0.518 156 D N -0.922 119.504 120.400 0.043 0.000 2.645 156 D HA 0.351 4.992 4.640 0.002 0.000 0.228 156 D C -0.585 175.749 176.300 0.056 0.000 1.148 156 D CA -0.459 53.567 54.000 0.044 0.000 0.860 156 D CB 2.324 43.146 40.800 0.036 0.000 1.548 156 D HN 0.225 nan 8.370 nan 0.000 0.460 157 R N 1.212 121.747 120.500 0.058 0.000 2.215 157 R HA 0.528 4.869 4.340 0.002 0.000 0.336 157 R C -0.038 176.287 176.300 0.043 0.000 0.996 157 R CA -0.502 55.638 56.100 0.066 0.000 0.847 157 R CB 0.970 31.318 30.300 0.079 0.000 1.127 157 R HN 0.412 nan 8.270 nan 0.000 0.465 158 I N -0.280 120.307 120.570 0.028 0.000 2.646 158 I HA 0.628 4.800 4.170 0.002 0.000 0.299 158 I C -2.547 173.549 176.117 -0.036 0.000 1.036 158 I CA -3.219 58.083 61.300 0.003 0.000 1.074 158 I CB 1.935 39.939 38.000 0.008 0.000 1.258 158 I HN 0.259 nan 8.210 nan 0.000 0.430 159 P HA 0.359 nan 4.420 nan 0.000 0.270 159 P C -1.060 176.179 177.300 -0.101 0.000 1.227 159 P CA -0.239 62.817 63.100 -0.074 0.000 0.788 159 P CB 0.488 32.161 31.700 -0.045 0.000 0.926 160 R N 0.275 120.692 120.500 -0.138 0.000 2.781 160 R HA 0.381 4.723 4.340 0.002 0.000 0.269 160 R C -0.923 175.318 176.300 -0.098 0.000 1.025 160 R CA -0.826 55.195 56.100 -0.131 0.000 0.914 160 R CB 1.213 31.371 30.300 -0.236 0.000 1.236 160 R HN 0.488 nan 8.270 nan 0.000 0.465 161 D N -0.712 119.653 120.400 -0.059 0.000 2.326 161 D HA 0.136 4.777 4.640 0.002 0.000 0.251 161 D C 0.304 176.563 176.300 -0.068 0.000 1.023 161 D CA -0.546 53.419 54.000 -0.058 0.000 0.966 161 D CB 0.937 41.722 40.800 -0.026 0.000 1.156 161 D HN 0.447 nan 8.370 nan 0.000 0.494 162 T N -0.137 114.341 114.554 -0.127 0.000 2.792 162 T HA -0.233 4.118 4.350 0.002 0.000 0.268 162 T C 1.456 176.117 174.700 -0.065 0.000 1.059 162 T CA 1.753 63.781 62.100 -0.121 0.000 1.136 162 T CB -0.600 68.154 68.868 -0.189 0.000 0.846 162 T HN 0.517 nan 8.240 nan 0.000 0.489 163 H N 0.436 119.505 119.070 -0.001 0.000 2.333 163 H HA 0.046 4.603 4.556 0.001 0.000 0.302 163 H C 2.590 177.929 175.328 0.019 0.000 1.075 163 H CA 1.175 57.227 56.048 0.006 0.000 1.348 163 H CB 0.072 29.835 29.762 0.002 0.000 1.393 163 H HN 0.392 nan 8.280 nan 0.000 0.509 164 E N 0.158 120.449 120.200 0.151 0.000 2.150 164 E HA -0.137 4.214 4.350 0.002 0.000 0.193 164 E C 1.659 178.337 176.600 0.129 0.000 0.985 164 E CA 0.468 56.933 56.400 0.109 0.000 0.814 164 E CB 0.176 29.914 29.700 0.064 0.000 0.752 164 E HN 0.221 nan 8.360 nan 0.000 0.466 165 L N 1.123 122.411 121.223 0.109 0.000 2.093 165 L HA -0.160 4.182 4.340 0.002 0.000 0.208 165 L C 1.953 178.900 176.870 0.128 0.000 1.085 165 L CA 1.618 56.553 54.840 0.157 0.000 0.755 165 L CB -0.486 41.639 42.059 0.110 0.000 0.904 165 L HN 0.091 nan 8.230 nan 0.000 0.435 166 E N -0.456 119.800 120.200 0.094 0.000 2.051 166 E HA -0.246 4.105 4.350 0.002 0.000 0.192 166 E C 2.067 178.717 176.600 0.085 0.000 0.991 166 E CA 1.455 57.901 56.400 0.077 0.000 0.799 166 E CB -0.095 29.649 29.700 0.074 0.000 0.748 166 E HN 0.567 nan 8.360 nan 0.000 0.449 167 E N 0.586 120.842 120.200 0.093 0.000 2.072 167 E HA -0.170 4.181 4.350 0.002 0.000 0.191 167 E C 1.693 178.343 176.600 0.084 0.000 0.985 167 E CA 1.029 57.477 56.400 0.079 0.000 0.801 167 E CB 0.063 29.807 29.700 0.074 0.000 0.750 167 E HN 0.170 nan 8.360 nan 0.000 0.452 168 D N 0.400 120.866 120.400 0.110 0.000 2.183 168 D HA -0.102 4.539 4.640 0.002 0.000 0.203 168 D C 1.864 178.209 176.300 0.076 0.000 0.969 168 D CA 0.368 54.426 54.000 0.096 0.000 0.842 168 D CB -0.071 40.827 40.800 0.164 0.000 0.957 168 D HN 0.031 nan 8.370 nan 0.000 0.484 169 L N 0.545 121.840 121.223 0.121 0.000 1.990 169 L HA -0.193 4.148 4.340 0.002 0.000 0.213 169 L C 2.376 179.372 176.870 0.210 0.000 1.072 169 L CA 1.353 56.309 54.840 0.193 0.000 0.755 169 L CB -0.542 41.623 42.059 0.175 0.000 0.889 169 L HN -0.089 nan 8.230 nan 0.000 0.432 170 V N -0.703 119.300 119.914 0.148 0.000 2.295 170 V HA -0.309 3.813 4.120 0.002 0.000 0.246 170 V C 2.467 178.590 176.094 0.050 0.000 1.049 170 V CA 1.910 64.285 62.300 0.125 0.000 1.024 170 V CB -0.535 31.339 31.823 0.085 0.000 0.648 170 V HN 0.399 nan 8.190 nan 0.000 0.447 171 L N -0.546 120.689 121.223 0.019 0.000 2.046 171 L HA -0.146 4.196 4.340 0.002 0.000 0.208 171 L C 2.526 179.322 176.870 -0.124 0.000 1.077 171 L CA 1.249 56.065 54.840 -0.040 0.000 0.747 171 L CB -0.569 41.469 42.059 -0.035 0.000 0.896 171 L HN 0.246 nan 8.230 nan 0.000 0.432 172 V N -0.239 119.597 119.914 -0.130 0.000 2.591 172 V HA -0.205 3.917 4.120 0.002 0.000 0.249 172 V C 2.766 178.763 176.094 -0.161 0.000 1.053 172 V CA 1.357 63.484 62.300 -0.287 0.000 1.068 172 V CB -0.116 31.542 31.823 -0.276 0.000 0.689 172 V HN 0.410 nan 8.190 nan 0.000 0.462 173 R N 1.039 121.531 120.500 -0.012 0.000 2.081 173 R HA -0.161 4.181 4.340 0.002 0.000 0.235 173 R C 2.354 178.583 176.300 -0.118 0.000 1.131 173 R CA 2.090 58.135 56.100 -0.092 0.000 0.960 173 R CB -0.755 29.319 30.300 -0.376 0.000 0.856 173 R HN 0.426 nan 8.270 nan 0.000 0.436 174 K N 0.035 120.380 120.400 -0.092 0.000 2.026 174 K HA -0.083 4.238 4.320 0.002 0.000 0.208 174 K C 1.792 178.352 176.600 -0.066 0.000 1.048 174 K CA 1.663 57.907 56.287 -0.071 0.000 0.929 174 K CB -0.347 32.123 32.500 -0.049 0.000 0.713 174 K HN 0.249 nan 8.250 nan 0.000 0.439 175 A N 1.466 124.220 122.820 -0.110 0.000 1.933 175 A HA -0.128 4.193 4.320 0.002 0.000 0.218 175 A C 2.265 179.884 177.584 0.058 0.000 1.175 175 A CA 1.447 53.444 52.037 -0.066 0.000 0.628 175 A CB -0.497 18.305 19.000 -0.330 0.000 0.814 175 A HN 0.364 nan 8.150 nan 0.000 0.444 176 I N -0.489 120.104 120.570 0.039 0.000 2.315 176 I HA -0.187 3.985 4.170 0.002 0.000 0.248 176 I C 2.333 178.463 176.117 0.021 0.000 1.117 176 I CA 1.123 62.483 61.300 0.101 0.000 1.404 176 I CB -0.250 37.807 38.000 0.095 0.000 1.071 176 I HN 0.308 nan 8.210 nan 0.000 0.419 177 E N 0.420 120.609 120.200 -0.019 0.000 2.208 177 E HA -0.088 4.264 4.350 0.002 0.000 0.193 177 E C 1.102 177.686 176.600 -0.026 0.000 0.988 177 E CA 0.850 57.229 56.400 -0.034 0.000 0.828 177 E CB -0.333 29.333 29.700 -0.058 0.000 0.763 177 E HN 0.496 nan 8.360 nan 0.000 0.478 178 T N 0.403 114.945 114.554 -0.019 0.000 2.897 178 T HA 0.206 4.558 4.350 0.002 0.000 0.294 178 T C 0.282 174.964 174.700 -0.029 0.000 1.004 178 T CA -0.853 61.236 62.100 -0.019 0.000 1.106 178 T CB 1.333 70.194 68.868 -0.012 0.000 0.949 178 T HN -0.307 nan 8.240 nan 0.000 0.520 179 K N 2.414 122.794 120.400 -0.033 0.000 2.349 179 K HA 0.501 4.822 4.320 0.002 0.000 0.288 179 K C 0.976 177.545 176.600 -0.052 0.000 1.058 179 K CA 0.461 56.720 56.287 -0.046 0.000 0.953 179 K CB 0.335 32.814 32.500 -0.035 0.000 0.997 179 K HN 1.267 nan 8.250 nan 0.000 0.477 180 G N 0.700 109.449 108.800 -0.085 0.000 2.712 180 G HA2 -0.210 3.752 3.960 0.002 0.000 0.686 180 G HA3 -0.210 3.752 3.960 0.002 0.000 0.686 180 G C -0.688 174.156 174.900 -0.093 0.000 1.321 180 G CA -0.910 44.136 45.100 -0.089 0.000 0.813 180 G HN 0.292 nan 8.290 nan 0.000 0.599 181 V N 3.376 123.230 119.914 -0.100 0.000 2.338 181 V HA 0.273 4.394 4.120 0.002 0.000 0.255 181 V C 0.762 176.867 176.094 0.018 0.000 1.082 181 V CA -0.712 61.560 62.300 -0.046 0.000 0.951 181 V CB 0.768 32.549 31.823 -0.070 0.000 1.102 181 V HN 0.627 nan 8.190 nan 0.000 0.489 182 K N 3.086 123.508 120.400 0.037 0.000 2.276 182 K HA 0.116 4.437 4.320 0.002 0.000 0.259 182 K C 1.154 177.786 176.600 0.053 0.000 1.001 182 K CA -0.316 55.991 56.287 0.034 0.000 0.927 182 K CB 0.955 33.470 32.500 0.024 0.000 0.969 182 K HN 0.383 nan 8.250 nan 0.000 0.490 183 K N 1.994 122.416 120.400 0.038 0.000 2.032 183 K HA -0.223 4.098 4.320 0.002 0.000 0.218 183 K C 1.218 177.850 176.600 0.053 0.000 1.054 183 K CA 2.404 58.716 56.287 0.041 0.000 0.941 183 K CB -0.235 32.280 32.500 0.026 0.000 0.720 183 K HN 0.779 nan 8.250 nan 0.000 0.449 184 D N -0.671 119.754 120.400 0.042 0.000 2.371 184 D HA -0.139 4.502 4.640 0.002 0.000 0.221 184 D C 0.755 177.083 176.300 0.047 0.000 0.986 184 D CA 0.830 54.853 54.000 0.039 0.000 0.899 184 D CB 0.008 40.822 40.800 0.024 0.000 0.902 184 D HN 0.494 nan 8.370 nan 0.000 0.530 185 E N 0.045 120.288 120.200 0.071 0.000 2.400 185 E HA 0.024 4.376 4.350 0.002 0.000 0.195 185 E C 2.202 178.922 176.600 0.201 0.000 1.012 185 E CA -0.125 56.325 56.400 0.083 0.000 0.875 185 E CB 0.575 30.341 29.700 0.111 0.000 0.859 185 E HN 0.043 nan 8.360 nan 0.000 0.498 186 V N 1.725 121.771 119.914 0.220 0.000 2.255 186 V HA -0.336 3.785 4.120 0.002 0.000 0.247 186 V C 2.556 178.807 176.094 0.263 0.000 1.051 186 V CA 2.287 64.752 62.300 0.276 0.000 1.018 186 V CB -0.767 31.162 31.823 0.176 0.000 0.641 186 V HN 0.416 nan 8.190 nan 0.000 0.445 187 S N -0.341 115.460 115.700 0.170 0.000 2.380 187 S HA -0.308 4.163 4.470 0.002 0.000 0.229 187 S C 1.906 176.603 174.600 0.161 0.000 1.043 187 S CA 2.293 60.583 58.200 0.149 0.000 1.038 187 S CB -1.100 62.160 63.200 0.100 0.000 0.872 187 S HN 0.616 nan 8.310 nan 0.000 0.456 188 T N 0.856 115.469 114.554 0.099 0.000 2.622 188 T HA -0.109 4.243 4.350 0.002 0.000 0.266 188 T C 1.347 176.119 174.700 0.121 0.000 1.047 188 T CA 1.636 63.743 62.100 0.011 0.000 1.159 188 T CB -0.717 68.024 68.868 -0.212 0.000 0.863 188 T HN 0.650 nan 8.240 nan 0.000 0.422 189 W N 1.041 122.499 121.300 0.263 0.000 2.335 189 W HA -0.090 4.571 4.660 0.003 0.000 0.311 189 W C 2.262 179.120 176.519 0.565 0.000 1.213 189 W CA 0.041 57.629 57.345 0.406 0.000 1.274 189 W CB -0.360 29.234 29.460 0.224 0.000 1.148 189 W HN 0.155 nan 8.180 nan 0.000 0.498 190 I N 0.214 121.167 120.570 0.639 0.000 2.202 190 I HA -0.229 3.942 4.170 0.002 0.000 0.242 190 I C 2.415 178.743 176.117 0.353 0.000 1.091 190 I CA 1.557 63.130 61.300 0.455 0.000 1.368 190 I CB -1.692 36.496 38.000 0.312 0.000 1.058 190 I HN 0.103 nan 8.210 nan 0.000 0.410 191 R N 1.166 121.842 120.500 0.293 0.000 2.083 191 R HA -0.171 4.171 4.340 0.002 0.000 0.237 191 R C 2.384 178.841 176.300 0.261 0.000 1.137 191 R CA 1.625 57.872 56.100 0.245 0.000 0.951 191 R CB -0.217 30.206 30.300 0.206 0.000 0.851 191 R HN 0.252 nan 8.270 nan 0.000 0.434 192 I N -0.156 120.528 120.570 0.189 0.000 2.113 192 I HA -0.266 3.905 4.170 0.002 0.000 0.238 192 I C 1.933 178.022 176.117 -0.047 0.000 1.070 192 I CA 1.476 62.675 61.300 -0.169 0.000 1.332 192 I CB -0.284 37.525 38.000 -0.318 0.000 1.044 192 I HN 0.130 nan 8.210 nan 0.000 0.402 193 F N 0.372 120.436 119.950 0.190 0.000 2.325 193 F HA -0.044 4.485 4.527 0.003 0.000 0.299 193 F C 2.405 178.212 175.800 0.013 0.000 1.090 193 F CA 1.026 59.086 58.000 0.101 0.000 1.392 193 F CB -0.338 38.763 39.000 0.168 0.000 1.053 193 F HN -0.004 nan 8.300 nan 0.000 0.521 194 A N -0.874 122.076 122.820 0.217 0.000 2.044 194 A HA -0.002 4.320 4.320 0.002 0.000 0.213 194 A C 2.019 179.686 177.584 0.139 0.000 1.169 194 A CA 1.480 53.596 52.037 0.132 0.000 0.724 194 A CB -0.777 18.294 19.000 0.118 0.000 0.840 194 A HN 0.327 nan 8.150 nan 0.000 0.463 195 T N -4.799 109.875 114.554 0.200 0.000 2.959 195 T HA 0.257 4.609 4.350 0.002 0.000 0.254 195 T C 0.198 175.055 174.700 0.262 0.000 1.003 195 T CA -0.329 61.894 62.100 0.206 0.000 0.950 195 T CB -0.356 68.626 68.868 0.190 0.000 1.090 195 T HN 0.082 nan 8.240 nan 0.000 0.503 196 Y N 4.182 124.529 120.300 0.078 0.000 2.597 196 Y HA 0.355 4.908 4.550 0.004 0.000 0.336 196 Y C 1.590 177.527 175.900 0.061 0.000 1.216 196 Y CA -0.637 57.516 58.100 0.087 0.000 1.463 196 Y CB 0.449 39.006 38.460 0.162 0.000 1.303 196 Y HN 0.285 nan 8.280 nan 0.000 0.576 197 T N 0.203 114.831 114.554 0.122 0.000 2.860 197 T HA 0.172 4.524 4.350 0.002 0.000 0.299 197 T C 1.413 176.188 174.700 0.125 0.000 1.045 197 T CA -0.627 61.522 62.100 0.083 0.000 1.071 197 T CB 0.867 69.748 68.868 0.021 0.000 0.985 197 T HN 0.781 nan 8.240 nan 0.000 0.537 198 R N 1.030 121.561 120.500 0.050 0.000 2.113 198 R HA -0.181 4.161 4.340 0.002 0.000 0.244 198 R C 2.507 178.848 176.300 0.070 0.000 1.142 198 R CA 1.901 58.015 56.100 0.024 0.000 0.953 198 R CB -1.094 29.154 30.300 -0.088 0.000 0.860 198 R HN 0.853 nan 8.270 nan 0.000 0.438 199 A N 0.859 123.699 122.820 0.033 0.000 1.858 199 A HA -0.190 4.132 4.320 0.002 0.000 0.216 199 A C 1.753 179.372 177.584 0.059 0.000 1.190 199 A CA 1.938 53.987 52.037 0.021 0.000 0.617 199 A CB -0.610 18.387 19.000 -0.005 0.000 0.827 199 A HN 0.430 nan 8.150 nan 0.000 0.443 200 D N -1.338 119.102 120.400 0.067 0.000 2.117 200 D HA -0.090 4.551 4.640 0.002 0.000 0.198 200 D C 1.618 178.084 176.300 0.276 0.000 0.982 200 D CA 0.960 55.001 54.000 0.068 0.000 0.828 200 D CB -0.441 40.267 40.800 -0.153 0.000 0.967 200 D HN 0.425 nan 8.370 nan 0.000 0.464 201 F N 1.818 121.916 119.950 0.246 0.000 2.126 201 F HA -0.156 4.372 4.527 0.002 0.000 0.299 201 F C 2.319 178.199 175.800 0.134 0.000 1.096 201 F CA 1.459 59.577 58.000 0.197 0.000 1.255 201 F CB 0.066 39.093 39.000 0.046 0.000 0.997 201 F HN -0.185 nan 8.300 nan 0.000 0.479 202 R N -0.318 120.303 120.500 0.202 0.000 2.096 202 R HA -0.213 4.128 4.340 0.002 0.000 0.235 202 R C 2.306 178.675 176.300 0.116 0.000 1.127 202 R CA 1.628 57.812 56.100 0.141 0.000 0.968 202 R CB -0.622 29.690 30.300 0.021 0.000 0.861 202 R HN 0.444 nan 8.270 nan 0.000 0.440 203 Q N 0.739 120.590 119.800 0.084 0.000 2.050 203 Q HA -0.199 4.143 4.340 0.002 0.000 0.202 203 Q C 2.114 178.156 176.000 0.069 0.000 0.980 203 Q CA 1.453 57.298 55.803 0.071 0.000 0.840 203 Q CB -0.069 28.699 28.738 0.050 0.000 0.898 203 Q HN 0.224 nan 8.270 nan 0.000 0.424 204 L N 0.568 121.819 121.223 0.047 0.000 2.012 204 L HA -0.246 4.096 4.340 0.002 0.000 0.210 204 L C 2.495 179.345 176.870 -0.034 0.000 1.073 204 L CA 2.130 56.972 54.840 0.002 0.000 0.748 204 L CB -0.817 41.208 42.059 -0.056 0.000 0.891 204 L HN 0.434 nan 8.230 nan 0.000 0.431 205 H N 0.280 119.196 119.070 -0.257 0.000 2.289 205 H HA -0.228 4.329 4.556 0.002 0.000 0.294 205 H C 2.129 177.466 175.328 0.014 0.000 1.095 205 H CA 2.481 58.418 56.048 -0.184 0.000 1.256 205 H CB 0.168 29.812 29.762 -0.197 0.000 1.359 205 H HN 0.393 nan 8.280 nan 0.000 0.487 206 K N -0.233 120.295 120.400 0.213 0.000 2.057 206 K HA -0.098 4.224 4.320 0.002 0.000 0.206 206 K C 2.580 179.232 176.600 0.086 0.000 1.050 206 K CA 1.302 57.687 56.287 0.162 0.000 0.935 206 K CB -0.021 32.573 32.500 0.156 0.000 0.715 206 K HN 0.282 nan 8.250 nan 0.000 0.439 207 M N -0.455 119.188 119.600 0.073 0.000 2.213 207 M HA -0.199 4.283 4.480 0.002 0.000 0.263 207 M C 2.043 178.360 176.300 0.027 0.000 1.062 207 M CA 1.534 56.853 55.300 0.032 0.000 1.105 207 M CB -0.255 32.367 32.600 0.035 0.000 1.385 207 M HN 0.170 nan 8.290 nan 0.000 0.417 208 Y N 0.541 120.824 120.300 -0.028 0.000 2.184 208 Y HA -0.242 4.309 4.550 0.002 0.000 0.290 208 Y C 2.731 178.659 175.900 0.048 0.000 1.129 208 Y CA 1.902 60.033 58.100 0.051 0.000 1.144 208 Y CB -0.171 38.309 38.460 0.034 0.000 0.995 208 Y HN 0.303 nan 8.280 nan 0.000 0.513 209 S N 0.100 115.902 115.700 0.170 0.000 2.423 209 S HA -0.107 4.365 4.470 0.002 0.000 0.231 209 S C 2.108 176.697 174.600 -0.017 0.000 1.014 209 S CA 0.669 58.919 58.200 0.083 0.000 0.965 209 S CB -0.796 62.440 63.200 0.060 0.000 0.785 209 S HN 0.492 nan 8.310 nan 0.000 0.495 210 A N 2.169 124.963 122.820 -0.043 0.000 1.897 210 A HA 0.053 4.374 4.320 0.002 0.000 0.215 210 A C 2.231 179.711 177.584 -0.174 0.000 1.181 210 A CA 1.491 53.480 52.037 -0.079 0.000 0.620 210 A CB -0.582 18.383 19.000 -0.058 0.000 0.821 210 A HN 0.551 nan 8.150 nan 0.000 0.443 211 K N -1.948 118.263 120.400 -0.315 0.000 2.155 211 K HA -0.075 4.246 4.320 0.002 0.000 0.203 211 K C -0.082 176.098 176.600 -0.699 0.000 1.052 211 K CA 0.937 56.869 56.287 -0.592 0.000 0.948 211 K CB -0.069 31.888 32.500 -0.904 0.000 0.728 211 K HN 0.510 nan 8.250 nan 0.000 0.448 212 Y N 0.842 120.977 120.300 -0.275 0.000 2.781 212 Y HA 0.223 4.774 4.550 0.002 0.000 0.326 212 Y C -0.258 175.540 175.900 -0.171 0.000 1.019 212 Y CA -0.969 56.954 58.100 -0.294 0.000 1.372 212 Y CB -0.139 37.971 38.460 -0.584 0.000 1.260 212 Y HN 0.130 nan 8.280 nan 0.000 0.546 213 N N 1.352 120.034 118.700 -0.031 0.000 2.727 213 N HA -0.215 4.526 4.740 0.002 0.000 0.249 213 N C 1.105 176.621 175.510 0.009 0.000 1.048 213 N CA 1.406 54.450 53.050 -0.011 0.000 0.714 213 N CB -1.012 37.476 38.487 0.002 0.000 0.959 213 N HN 0.833 nan 8.380 nan 0.000 0.544 214 G N -1.527 107.281 108.800 0.013 0.000 2.176 214 G HA2 -0.299 3.663 3.960 0.002 0.000 0.253 214 G HA3 -0.299 3.663 3.960 0.002 0.000 0.253 214 G C -0.116 174.820 174.900 0.060 0.000 0.979 214 G CA 0.197 45.315 45.100 0.030 0.000 0.641 214 G HN 0.610 nan 8.290 nan 0.000 0.530 215 D N 0.956 121.410 120.400 0.090 0.000 2.400 215 D HA 0.481 5.122 4.640 0.002 0.000 0.238 215 D C 0.947 177.410 176.300 0.272 0.000 1.157 215 D CA 1.102 55.200 54.000 0.163 0.000 0.889 215 D CB 1.258 42.167 40.800 0.182 0.000 1.199 215 D HN 0.636 nan 8.370 nan 0.000 0.436 216 S N 0.990 116.799 115.700 0.182 0.000 2.537 216 S HA 0.332 4.804 4.470 0.002 0.000 0.301 216 S C 1.191 175.670 174.600 -0.201 0.000 1.092 216 S CA -0.939 57.264 58.200 0.006 0.000 1.048 216 S CB 1.250 64.388 63.200 -0.102 0.000 1.053 216 S HN 0.443 nan 8.310 nan 0.000 0.501 217 L N 1.302 122.216 121.223 -0.515 0.000 2.042 217 L HA -0.113 4.229 4.340 0.002 0.000 0.210 217 L C 3.050 179.844 176.870 -0.127 0.000 1.076 217 L CA 1.534 56.069 54.840 -0.507 0.000 0.749 217 L CB -0.383 41.512 42.059 -0.273 0.000 0.893 217 L HN 0.872 nan 8.230 nan 0.000 0.432 218 R N -0.342 120.042 120.500 -0.194 0.000 2.091 218 R HA -0.197 4.144 4.340 0.002 0.000 0.238 218 R C 2.286 178.490 176.300 -0.158 0.000 1.136 218 R CA 1.491 57.383 56.100 -0.345 0.000 0.959 218 R CB -0.252 29.683 30.300 -0.609 0.000 0.856 218 R HN 0.395 nan 8.270 nan 0.000 0.437 219 A N 0.054 122.809 122.820 -0.108 0.000 1.978 219 A HA -0.109 4.212 4.320 0.002 0.000 0.220 219 A C 2.277 179.854 177.584 -0.011 0.000 1.170 219 A CA 1.781 53.791 52.037 -0.045 0.000 0.636 219 A CB -1.105 17.885 19.000 -0.016 0.000 0.810 219 A HN 0.583 nan 8.150 nan 0.000 0.448 220 G N -0.639 108.164 108.800 0.005 0.000 2.422 220 G HA2 -0.108 3.853 3.960 0.002 0.000 0.218 220 G HA3 -0.108 3.853 3.960 0.002 0.000 0.218 220 G C 1.507 176.463 174.900 0.094 0.000 1.146 220 G CA 1.142 46.286 45.100 0.074 0.000 0.769 220 G HN 0.312 nan 8.290 nan 0.000 0.547 221 V N 1.054 121.023 119.914 0.092 0.000 2.287 221 V HA -0.218 3.904 4.120 0.002 0.000 0.248 221 V C 2.740 178.846 176.094 0.020 0.000 1.053 221 V CA 2.311 64.634 62.300 0.038 0.000 1.027 221 V CB -0.523 31.310 31.823 0.016 0.000 0.646 221 V HN 0.522 nan 8.190 nan 0.000 0.447 222 E N -0.250 119.948 120.200 -0.003 0.000 2.118 222 E HA -0.263 4.088 4.350 0.002 0.000 0.195 222 E C 1.886 178.466 176.600 -0.033 0.000 0.992 222 E CA 1.488 57.886 56.400 -0.004 0.000 0.804 222 E CB -0.279 29.416 29.700 -0.008 0.000 0.741 222 E HN 0.624 nan 8.360 nan 0.000 0.458 223 D N 0.493 120.863 120.400 -0.051 0.000 2.144 223 D HA -0.145 4.497 4.640 0.002 0.000 0.200 223 D C 1.888 178.088 176.300 -0.168 0.000 0.978 223 D CA 1.131 55.086 54.000 -0.075 0.000 0.833 223 D CB -0.010 40.764 40.800 -0.042 0.000 0.961 223 D HN 0.157 nan 8.370 nan 0.000 0.470 224 E N -1.394 118.612 120.200 -0.324 0.000 2.216 224 E HA 0.053 4.405 4.350 0.002 0.000 0.192 224 E C -0.242 175.846 176.600 -0.854 0.000 0.973 224 E CA 0.274 56.264 56.400 -0.683 0.000 0.851 224 E CB 0.274 29.317 29.700 -1.095 0.000 0.804 224 E HN 0.007 nan 8.360 nan 0.000 0.477 225 F N 0.386 120.169 119.950 -0.279 0.000 2.561 225 F HA 0.532 5.060 4.527 0.002 0.000 0.321 225 F C 0.100 175.835 175.800 -0.108 0.000 1.065 225 F CA -0.812 57.044 58.000 -0.239 0.000 0.934 225 F CB 1.895 40.693 39.000 -0.337 0.000 1.215 225 F HN -0.210 nan 8.300 nan 0.000 0.471 226 Q N 0.084 119.977 119.800 0.155 0.000 2.528 226 Q HA 0.637 4.979 4.340 0.002 0.000 0.289 226 Q C 0.346 176.412 176.000 0.110 0.000 1.091 226 Q CA -0.613 55.251 55.803 0.102 0.000 0.797 226 Q CB 2.598 31.368 28.738 0.055 0.000 1.466 226 Q HN 0.894 nan 8.270 nan 0.000 0.436 227 G N 0.694 109.536 108.800 0.070 0.000 2.611 227 G HA2 -0.351 3.611 3.960 0.002 0.000 0.301 227 G HA3 -0.351 3.611 3.960 0.002 0.000 0.301 227 G C 0.366 175.287 174.900 0.034 0.000 1.233 227 G CA 0.607 45.724 45.100 0.028 0.000 0.993 227 G HN 0.535 nan 8.290 nan 0.000 0.553 228 L N 1.116 122.311 121.223 -0.047 0.000 2.240 228 L HA 0.187 4.528 4.340 0.002 0.000 0.211 228 L C 2.375 179.275 176.870 0.050 0.000 1.106 228 L CA 2.698 57.459 54.840 -0.131 0.000 0.793 228 L CB -0.741 40.988 42.059 -0.550 0.000 0.927 228 L HN 0.536 nan 8.230 nan 0.000 0.446 229 D N -0.093 120.425 120.400 0.196 0.000 2.116 229 D HA -0.268 4.373 4.640 0.002 0.000 0.193 229 D C 1.972 178.327 176.300 0.092 0.000 0.998 229 D CA 1.664 55.806 54.000 0.237 0.000 0.836 229 D CB -0.017 40.949 40.800 0.277 0.000 0.951 229 D HN 0.551 nan 8.370 nan 0.000 0.449 230 E N -0.665 119.619 120.200 0.140 0.000 2.051 230 E HA -0.217 4.135 4.350 0.002 0.000 0.192 230 E C 2.196 178.888 176.600 0.154 0.000 0.991 230 E CA 0.633 57.114 56.400 0.134 0.000 0.799 230 E CB -0.198 29.600 29.700 0.163 0.000 0.748 230 E HN 0.326 nan 8.360 nan 0.000 0.449 231 Y N 0.794 121.153 120.300 0.098 0.000 2.128 231 Y HA -0.260 4.292 4.550 0.003 0.000 0.284 231 Y C 2.041 178.032 175.900 0.152 0.000 1.154 231 Y CA 2.016 60.226 58.100 0.184 0.000 1.149 231 Y CB -0.532 37.964 38.460 0.059 0.000 0.976 231 Y HN 0.139 nan 8.280 nan 0.000 0.505 232 A N -0.315 122.556 122.820 0.085 0.000 1.877 232 A HA -0.160 4.161 4.320 0.002 0.000 0.216 232 A C 2.060 179.480 177.584 -0.273 0.000 1.186 232 A CA 1.742 53.728 52.037 -0.085 0.000 0.620 232 A CB -1.417 17.584 19.000 -0.000 0.000 0.822 232 A HN 0.528 nan 8.150 nan 0.000 0.443 233 F N 0.132 119.879 119.950 -0.338 0.000 2.186 233 F HA -0.057 4.471 4.527 0.002 0.000 0.299 233 F C 2.333 177.984 175.800 -0.248 0.000 1.090 233 F CA 1.666 59.381 58.000 -0.474 0.000 1.307 233 F CB -0.087 38.318 39.000 -0.992 0.000 1.019 233 F HN 0.117 nan 8.300 nan 0.000 0.489 234 K N -0.240 120.105 120.400 -0.090 0.000 2.057 234 K HA -0.169 4.152 4.320 0.002 0.000 0.206 234 K C 1.979 178.450 176.600 -0.215 0.000 1.050 234 K CA 1.165 57.322 56.287 -0.216 0.000 0.935 234 K CB -0.558 31.667 32.500 -0.459 0.000 0.715 234 K HN 0.139 nan 8.250 nan 0.000 0.439 235 L N 1.207 122.314 121.223 -0.193 0.000 2.017 235 L HA -0.140 4.202 4.340 0.002 0.000 0.208 235 L C 2.184 179.067 176.870 0.021 0.000 1.073 235 L CA 1.880 56.673 54.840 -0.078 0.000 0.745 235 L CB -0.715 41.188 42.059 -0.260 0.000 0.894 235 L HN 0.120 nan 8.230 nan 0.000 0.432 236 A N -1.428 121.384 122.820 -0.012 0.000 1.933 236 A HA -0.275 4.047 4.320 0.002 0.000 0.218 236 A C 2.380 180.015 177.584 0.084 0.000 1.175 236 A CA 1.611 53.677 52.037 0.049 0.000 0.628 236 A CB -1.092 17.901 19.000 -0.010 0.000 0.814 236 A HN 0.749 nan 8.150 nan 0.000 0.444 237 H N 0.340 119.499 119.070 0.149 0.000 2.290 237 H HA -0.158 4.400 4.556 0.003 0.000 0.298 237 H C 1.320 176.729 175.328 0.135 0.000 1.087 237 H CA 2.146 58.315 56.048 0.201 0.000 1.291 237 H CB -0.268 29.774 29.762 0.467 0.000 1.369 237 H HN 0.377 nan 8.280 nan 0.000 0.492 238 D N -0.088 120.508 120.400 0.327 0.000 2.144 238 D HA -0.120 4.522 4.640 0.002 0.000 0.200 238 D C 2.128 178.539 176.300 0.185 0.000 0.978 238 D CA 0.702 54.874 54.000 0.287 0.000 0.833 238 D CB -0.755 40.156 40.800 0.186 0.000 0.961 238 D HN 0.337 nan 8.370 nan 0.000 0.470 239 F N 1.086 121.038 119.950 0.004 0.000 2.134 239 F HA -0.086 4.442 4.527 0.002 0.000 0.299 239 F C 1.987 177.739 175.800 -0.080 0.000 1.097 239 F CA 1.126 59.101 58.000 -0.043 0.000 1.264 239 F CB -0.240 38.726 39.000 -0.057 0.000 1.001 239 F HN -0.110 nan 8.300 nan 0.000 0.479 240 L N -1.255 119.848 121.223 -0.199 0.000 2.093 240 L HA -0.212 4.130 4.340 0.002 0.000 0.208 240 L C 2.291 179.053 176.870 -0.180 0.000 1.085 240 L CA 1.255 55.887 54.840 -0.347 0.000 0.755 240 L CB -0.845 40.807 42.059 -0.679 0.000 0.904 240 L HN 0.220 nan 8.230 nan 0.000 0.435 241 Y N -0.031 120.149 120.300 -0.199 0.000 2.153 241 Y HA -0.106 4.445 4.550 0.002 0.000 0.289 241 Y C 0.714 176.544 175.900 -0.117 0.000 1.127 241 Y CA 1.265 59.287 58.100 -0.131 0.000 1.131 241 Y CB 0.445 38.775 38.460 -0.217 0.000 0.995 241 Y HN 0.080 nan 8.280 nan 0.000 0.505 242 D N -2.314 118.014 120.400 -0.120 0.000 2.614 242 D HA 0.149 4.790 4.640 0.002 0.000 0.203 242 D C -2.503 173.731 176.300 -0.111 0.000 1.312 242 D CA -1.424 52.482 54.000 -0.156 0.000 0.889 242 D CB 1.710 42.492 40.800 -0.032 0.000 1.615 242 D HN -0.144 nan 8.370 nan 0.000 0.567 243 P HA -0.091 nan 4.420 nan 0.000 0.217 243 P C 1.397 178.653 177.300 -0.073 0.000 1.148 243 P CA 0.925 63.961 63.100 -0.107 0.000 0.828 243 P CB 0.307 31.942 31.700 -0.108 0.000 0.783 244 C N -2.148 117.026 119.300 -0.209 0.000 2.446 244 C HA -0.069 4.392 4.460 0.002 0.000 0.279 244 C C 2.999 177.891 174.990 -0.165 0.000 1.366 244 C CA 0.301 59.123 59.018 -0.328 0.000 1.763 244 C CB -1.932 25.300 27.740 -0.847 0.000 1.929 244 C HN 0.376 nan 8.230 nan 0.000 0.509 245 C N 1.169 120.472 119.300 0.005 0.000 2.432 245 C HA -0.043 4.418 4.460 0.002 0.000 0.277 245 C C 3.102 178.235 174.990 0.238 0.000 1.249 245 C CA 1.585 60.749 59.018 0.244 0.000 1.725 245 C CB -1.324 26.605 27.740 0.315 0.000 2.028 245 C HN 0.619 nan 8.230 nan 0.000 0.477 246 A N 0.296 123.231 122.820 0.191 0.000 1.877 246 A HA 0.108 4.430 4.320 0.002 0.000 0.216 246 A C 2.467 180.173 177.584 0.203 0.000 1.186 246 A CA 2.258 54.440 52.037 0.241 0.000 0.620 246 A CB -1.233 17.908 19.000 0.235 0.000 0.822 246 A HN 0.813 nan 8.150 nan 0.000 0.443 247 A N 0.004 122.866 122.820 0.071 0.000 1.883 247 A HA 0.081 4.403 4.320 0.002 0.000 0.217 247 A C 2.543 180.167 177.584 0.068 0.000 1.186 247 A CA 2.448 54.508 52.037 0.040 0.000 0.624 247 A CB -1.173 17.823 19.000 -0.007 0.000 0.822 247 A HN 1.142 nan 8.150 nan 0.000 0.444 248 A N -1.230 121.669 122.820 0.133 0.000 1.908 248 A HA -0.067 4.254 4.320 0.002 0.000 0.218 248 A C 2.064 179.934 177.584 0.476 0.000 1.181 248 A CA 1.794 54.041 52.037 0.350 0.000 0.627 248 A CB -0.726 18.530 19.000 0.426 0.000 0.818 248 A HN 0.799 nan 8.150 nan 0.000 0.445 249 F N 1.338 121.458 119.950 0.285 0.000 2.113 249 F HA -0.102 4.426 4.527 0.002 0.000 0.297 249 F C 2.448 178.372 175.800 0.207 0.000 1.103 249 F CA 1.801 59.968 58.000 0.279 0.000 1.248 249 F CB -0.636 38.482 39.000 0.197 0.000 0.999 249 F HN 0.176 nan 8.300 nan 0.000 0.475 250 S N 0.520 116.215 115.700 -0.009 0.000 2.383 250 S HA -0.155 4.316 4.470 0.002 0.000 0.227 250 S C 2.024 176.570 174.600 -0.091 0.000 1.026 250 S CA 1.410 59.555 58.200 -0.092 0.000 0.981 250 S CB -0.261 63.007 63.200 0.114 0.000 0.818 250 S HN 0.317 nan 8.310 nan 0.000 0.472 251 M N 1.607 121.203 119.600 -0.007 0.000 2.132 251 M HA -0.021 4.461 4.480 0.002 0.000 0.263 251 M C 2.025 178.236 176.300 -0.149 0.000 1.065 251 M CA 1.186 56.419 55.300 -0.112 0.000 1.122 251 M CB -1.772 30.860 32.600 0.052 0.000 1.365 251 M HN 0.295 nan 8.290 nan 0.000 0.411 252 N N 0.529 119.285 118.700 0.094 0.000 2.104 252 N HA -0.123 4.618 4.740 0.002 0.000 0.190 252 N C 1.522 176.976 175.510 -0.094 0.000 1.024 252 N CA 1.372 54.435 53.050 0.021 0.000 0.853 252 N CB 0.012 38.159 38.487 -0.568 0.000 1.008 252 N HN 0.079 nan 8.380 nan 0.000 0.424 253 V N 0.582 120.364 119.914 -0.219 0.000 2.343 253 V HA -0.202 3.919 4.120 0.002 0.000 0.247 253 V C 2.355 178.338 176.094 -0.185 0.000 1.051 253 V CA 1.856 64.025 62.300 -0.219 0.000 1.036 253 V CB -1.189 30.439 31.823 -0.326 0.000 0.654 253 V HN 0.500 nan 8.190 nan 0.000 0.451 254 A N -0.593 122.084 122.820 -0.239 0.000 1.972 254 A HA -0.160 4.162 4.320 0.002 0.000 0.219 254 A C 1.895 179.378 177.584 -0.168 0.000 1.169 254 A CA 1.621 53.508 52.037 -0.251 0.000 0.635 254 A CB -0.631 18.179 19.000 -0.316 0.000 0.810 254 A HN 0.496 nan 8.150 nan 0.000 0.446 255 F N 0.158 120.075 119.950 -0.056 0.000 2.661 255 F HA 0.331 4.860 4.527 0.003 0.000 0.298 255 F C 1.626 177.387 175.800 -0.065 0.000 1.137 255 F CA -0.391 57.572 58.000 -0.061 0.000 1.454 255 F CB -0.762 38.194 39.000 -0.074 0.000 1.103 255 F HN 0.182 nan 8.300 nan 0.000 0.577 256 A N 0.246 123.117 122.820 0.085 0.000 2.445 256 A HA 0.494 4.816 4.320 0.002 0.000 0.242 256 A C 1.142 178.735 177.584 0.015 0.000 1.075 256 A CA 0.526 52.581 52.037 0.030 0.000 0.777 256 A CB -0.704 18.289 19.000 -0.013 0.000 1.013 256 A HN 0.715 nan 8.150 nan 0.000 0.493 257 G N 0.321 109.126 108.800 0.008 0.000 2.632 257 G HA2 -0.081 3.881 3.960 0.002 0.000 0.224 257 G HA3 -0.081 3.881 3.960 0.002 0.000 0.224 257 G C 1.127 176.028 174.900 0.002 0.000 1.341 257 G CA 0.654 45.753 45.100 -0.001 0.000 0.880 257 G HN 1.778 nan 8.290 nan 0.000 0.566 258 S N -0.659 115.038 115.700 -0.005 0.000 2.355 258 S HA 0.190 4.662 4.470 0.002 0.000 0.222 258 S C 1.786 176.386 174.600 -0.000 0.000 1.031 258 S CA 2.347 60.544 58.200 -0.006 0.000 0.993 258 S CB -0.859 62.335 63.200 -0.010 0.000 0.859 258 S HN 1.881 nan 8.310 nan 0.000 0.453 259 G N -0.128 108.674 108.800 0.004 0.000 3.019 259 G HA2 0.601 4.562 3.960 0.002 0.000 0.152 259 G HA3 0.601 4.562 3.960 0.002 0.000 0.152 259 G C -0.730 174.196 174.900 0.044 0.000 1.320 259 G CA 0.231 45.340 45.100 0.016 0.000 1.013 259 G HN 0.784 nan 8.290 nan 0.000 0.593 260 S N -1.420 114.312 115.700 0.052 0.000 2.607 260 S HA 0.480 4.951 4.470 0.002 0.000 0.273 260 S C -1.976 172.638 174.600 0.024 0.000 1.148 260 S CA -0.677 57.569 58.200 0.077 0.000 0.833 260 S CB 2.280 65.600 63.200 0.202 0.000 1.130 260 S HN 0.420 nan 8.310 nan 0.000 0.470 261 D N 0.879 121.270 120.400 -0.015 0.000 2.441 261 D HA 0.435 5.076 4.640 0.002 0.000 0.221 261 D C 0.749 177.039 176.300 -0.016 0.000 1.156 261 D CA -0.208 53.766 54.000 -0.044 0.000 0.896 261 D CB 0.759 41.503 40.800 -0.094 0.000 1.028 261 D HN 0.421 nan 8.370 nan 0.000 0.509 262 S N 2.978 118.683 115.700 0.010 0.000 2.382 262 S HA -0.123 4.349 4.470 0.002 0.000 0.228 262 S C 1.645 176.278 174.600 0.056 0.000 1.027 262 S CA 0.588 58.827 58.200 0.065 0.000 0.991 262 S CB 0.057 63.225 63.200 -0.053 0.000 0.823 262 S HN 0.548 nan 8.310 nan 0.000 0.469 263 N N 1.267 119.964 118.700 -0.005 0.000 2.142 263 N HA -0.059 4.683 4.740 0.002 0.000 0.186 263 N C 1.824 177.330 175.510 -0.006 0.000 1.023 263 N CA 0.793 53.836 53.050 -0.011 0.000 0.852 263 N CB -0.311 38.152 38.487 -0.039 0.000 0.998 263 N HN 0.402 nan 8.380 nan 0.000 0.424 264 R N 1.134 121.615 120.500 -0.031 0.000 2.081 264 R HA 0.010 4.352 4.340 0.002 0.000 0.235 264 R C 2.238 178.540 176.300 0.003 0.000 1.131 264 R CA 0.828 56.907 56.100 -0.036 0.000 0.960 264 R CB -0.280 29.961 30.300 -0.098 0.000 0.856 264 R HN 0.123 nan 8.270 nan 0.000 0.436 265 L N 1.020 122.244 121.223 0.001 0.000 2.042 265 L HA -0.229 4.112 4.340 0.002 0.000 0.210 265 L C 2.104 179.043 176.870 0.115 0.000 1.076 265 L CA 1.255 56.116 54.840 0.036 0.000 0.749 265 L CB -0.607 41.481 42.059 0.049 0.000 0.893 265 L HN 0.286 nan 8.230 nan 0.000 0.432 266 N N 0.479 119.251 118.700 0.119 0.000 2.058 266 N HA -0.190 4.551 4.740 0.002 0.000 0.191 266 N C 1.856 177.398 175.510 0.052 0.000 1.037 266 N CA 1.721 54.829 53.050 0.097 0.000 0.848 266 N CB -0.335 38.209 38.487 0.094 0.000 1.021 266 N HN 0.429 nan 8.380 nan 0.000 0.422 267 R N 0.509 121.035 120.500 0.044 0.000 2.092 267 R HA 0.050 4.391 4.340 0.002 0.000 0.231 267 R C 1.752 178.095 176.300 0.071 0.000 1.119 267 R CA 0.957 57.075 56.100 0.030 0.000 0.970 267 R CB -0.502 29.805 30.300 0.012 0.000 0.864 267 R HN 0.076 nan 8.270 nan 0.000 0.440 268 I N 2.023 122.685 120.570 0.153 0.000 2.226 268 I HA -0.190 3.982 4.170 0.002 0.000 0.245 268 I C 2.013 178.377 176.117 0.411 0.000 1.100 268 I CA 1.638 63.133 61.300 0.326 0.000 1.374 268 I CB -1.367 36.830 38.000 0.328 0.000 1.057 268 I HN 0.264 nan 8.210 nan 0.000 0.413 269 T N 1.296 116.032 114.554 0.303 0.000 2.737 269 T HA -0.061 4.290 4.350 0.002 0.000 0.265 269 T C 2.037 176.684 174.700 -0.089 0.000 1.038 269 T CA 1.566 63.689 62.100 0.038 0.000 1.144 269 T CB -0.287 68.549 68.868 -0.052 0.000 0.866 269 T HN 0.442 nan 8.240 nan 0.000 0.434 270 A N 1.154 123.967 122.820 -0.013 0.000 1.969 270 A HA 0.056 4.378 4.320 0.002 0.000 0.218 270 A C 2.302 179.914 177.584 0.048 0.000 1.169 270 A CA 1.169 53.241 52.037 0.058 0.000 0.635 270 A CB -0.611 18.383 19.000 -0.011 0.000 0.810 270 A HN 0.440 nan 8.150 nan 0.000 0.445 271 M N -1.467 118.073 119.600 -0.100 0.000 2.254 271 M HA -0.057 4.425 4.480 0.002 0.000 0.265 271 M C 1.271 177.315 176.300 -0.426 0.000 1.066 271 M CA 1.097 56.192 55.300 -0.343 0.000 1.123 271 M CB -0.182 32.039 32.600 -0.631 0.000 1.388 271 M HN 0.485 nan 8.290 nan 0.000 0.425 272 H N -1.897 117.211 119.070 0.063 0.000 3.170 272 H HA 0.107 4.664 4.556 0.002 0.000 0.264 272 H C 1.571 176.838 175.328 -0.101 0.000 1.113 272 H CA 0.099 56.195 56.048 0.081 0.000 1.194 272 H CB -0.066 29.900 29.762 0.341 0.000 1.553 272 H HN 0.456 nan 8.280 nan 0.000 0.538 273 F N 1.481 121.175 119.950 -0.426 0.000 2.365 273 F HA 0.071 4.600 4.527 0.003 0.000 0.300 273 F C 2.050 177.720 175.800 -0.216 0.000 1.090 273 F CA 0.662 58.242 58.000 -0.701 0.000 1.408 273 F CB -0.138 38.303 39.000 -0.932 0.000 1.060 273 F HN -0.182 nan 8.300 nan 0.000 0.534 274 R N 0.227 120.161 120.500 -0.944 0.000 2.161 274 R HA -0.006 4.335 4.340 0.002 0.000 0.213 274 R C 1.536 177.693 176.300 -0.237 0.000 1.055 274 R CA 1.190 56.879 56.100 -0.685 0.000 0.996 274 R CB -0.145 29.714 30.300 -0.734 0.000 0.901 274 R HN 0.321 nan 8.270 nan 0.000 0.456 275 E N -0.541 119.589 120.200 -0.116 0.000 2.166 275 E HA 0.034 4.386 4.350 0.002 0.000 0.192 275 E C 0.092 176.729 176.600 0.062 0.000 0.967 275 E CA 0.519 56.924 56.400 0.008 0.000 0.840 275 E CB 0.430 30.183 29.700 0.088 0.000 0.795 275 E HN 0.092 nan 8.360 nan 0.000 0.470 276 C N 2.502 121.887 119.300 0.143 0.000 2.125 276 C HA 0.296 4.757 4.460 0.002 0.000 0.355 276 C C 1.206 176.323 174.990 0.213 0.000 1.047 276 C CA -0.763 58.367 59.018 0.187 0.000 1.501 276 C CB -0.559 27.362 27.740 0.301 0.000 1.783 276 C HN 0.308 nan 8.230 nan 0.000 0.455 277 K N 1.458 121.921 120.400 0.105 0.000 2.296 277 K HA -0.023 4.298 4.320 0.002 0.000 0.200 277 K C 1.982 178.647 176.600 0.109 0.000 1.048 277 K CA 0.918 57.274 56.287 0.115 0.000 0.966 277 K CB 0.127 32.669 32.500 0.069 0.000 0.754 277 K HN 0.772 nan 8.250 nan 0.000 0.466 278 G N 0.551 109.369 108.800 0.030 0.000 2.985 278 G HA2 -0.146 3.816 3.960 0.002 0.000 0.209 278 G HA3 -0.146 3.816 3.960 0.002 0.000 0.209 278 G C 1.363 176.304 174.900 0.068 0.000 1.165 278 G CA -0.134 45.005 45.100 0.065 0.000 0.776 278 G HN 0.302 nan 8.290 nan 0.000 0.541 279 C N 0.627 119.913 119.300 -0.024 0.000 2.393 279 C HA -0.048 4.414 4.460 0.002 0.000 0.276 279 C C 2.786 177.744 174.990 -0.052 0.000 1.215 279 C CA 1.560 60.477 59.018 -0.169 0.000 1.743 279 C CB -0.554 26.806 27.740 -0.633 0.000 2.044 279 C HN 0.478 nan 8.230 nan 0.000 0.464 280 K N -1.226 119.133 120.400 -0.068 0.000 2.097 280 K HA -0.158 4.164 4.320 0.002 0.000 0.206 280 K C 1.980 178.740 176.600 0.267 0.000 1.049 280 K CA 1.868 58.167 56.287 0.020 0.000 0.933 280 K CB -0.559 31.951 32.500 0.017 0.000 0.717 280 K HN 0.740 nan 8.250 nan 0.000 0.442 281 Y N 0.605 121.030 120.300 0.208 0.000 2.114 281 Y HA -0.295 4.256 4.550 0.002 0.000 0.284 281 Y C 1.995 178.071 175.900 0.293 0.000 1.143 281 Y CA 1.548 59.797 58.100 0.248 0.000 1.135 281 Y CB -0.351 38.261 38.460 0.253 0.000 0.980 281 Y HN 0.001 nan 8.280 nan 0.000 0.499 282 Y N -1.287 119.081 120.300 0.113 0.000 2.181 282 Y HA -0.280 4.271 4.550 0.002 0.000 0.288 282 Y C 2.454 178.365 175.900 0.019 0.000 1.146 282 Y CA 1.516 59.631 58.100 0.024 0.000 1.164 282 Y CB -1.532 36.993 38.460 0.109 0.000 0.982 282 Y HN 0.314 nan 8.280 nan 0.000 0.515 283 Y N 1.094 121.526 120.300 0.220 0.000 2.081 283 Y HA -0.390 4.161 4.550 0.002 0.000 0.280 283 Y C 2.669 178.691 175.900 0.204 0.000 1.163 283 Y CA 2.519 60.800 58.100 0.302 0.000 1.135 283 Y CB -0.255 38.423 38.460 0.363 0.000 0.970 283 Y HN 0.045 nan 8.280 nan 0.000 0.498 284 K N 0.825 121.426 120.400 0.335 0.000 2.063 284 K HA -0.219 4.102 4.320 0.002 0.000 0.208 284 K C 2.145 178.696 176.600 -0.082 0.000 1.048 284 K CA 1.969 58.342 56.287 0.144 0.000 0.928 284 K CB -0.352 32.202 32.500 0.089 0.000 0.713 284 K HN 0.282 nan 8.250 nan 0.000 0.442 285 K N -0.425 119.833 120.400 -0.237 0.000 2.057 285 K HA -0.074 4.248 4.320 0.002 0.000 0.207 285 K C 1.799 178.239 176.600 -0.267 0.000 1.049 285 K CA 1.478 57.582 56.287 -0.305 0.000 0.931 285 K CB 0.063 32.297 32.500 -0.443 0.000 0.714 285 K HN 0.034 nan 8.250 nan 0.000 0.440 286 V N -0.118 119.581 119.914 -0.357 0.000 2.446 286 V HA -0.163 3.959 4.120 0.002 0.000 0.244 286 V C 1.438 177.112 176.094 -0.699 0.000 1.039 286 V CA 1.400 63.347 62.300 -0.587 0.000 1.045 286 V CB -0.328 30.999 31.823 -0.827 0.000 0.681 286 V HN 0.263 nan 8.190 nan 0.000 0.459 287 Y N 0.169 120.343 120.300 -0.209 0.000 2.458 287 Y HA 0.477 5.028 4.550 0.002 0.000 0.254 287 Y C 2.043 177.887 175.900 -0.093 0.000 1.120 287 Y CA 0.282 58.258 58.100 -0.207 0.000 1.282 287 Y CB -0.059 38.127 38.460 -0.457 0.000 1.109 287 Y HN 0.284 nan 8.280 nan 0.000 0.526 288 G N 0.256 109.067 108.800 0.017 0.000 2.212 288 G HA2 -0.334 3.628 3.960 0.002 0.000 0.266 288 G HA3 -0.334 3.628 3.960 0.002 0.000 0.266 288 G C 0.321 175.269 174.900 0.081 0.000 0.978 288 G CA 0.454 45.573 45.100 0.032 0.000 0.632 288 G HN 0.417 nan 8.290 nan 0.000 0.537 289 Q N 0.383 120.276 119.800 0.155 0.000 2.312 289 Q HA 0.717 5.059 4.340 0.002 0.000 0.263 289 Q C 0.386 176.550 176.000 0.274 0.000 0.995 289 Q CA -0.238 55.669 55.803 0.173 0.000 0.853 289 Q CB 1.465 30.300 28.738 0.163 0.000 1.300 289 Q HN 0.956 nan 8.270 nan 0.000 0.448 290 A N 3.267 126.194 122.820 0.178 0.000 2.546 290 A HA -0.010 4.311 4.320 0.002 0.000 0.243 290 A C 0.417 178.087 177.584 0.144 0.000 1.063 290 A CA -0.112 52.038 52.037 0.188 0.000 0.757 290 A CB -0.152 18.917 19.000 0.115 0.000 0.991 290 A HN 1.002 nan 8.150 nan 0.000 0.503 291 F N 2.029 121.962 119.950 -0.028 0.000 2.087 291 F HA -0.285 4.244 4.527 0.003 0.000 0.299 291 F C 1.556 177.204 175.800 -0.253 0.000 1.100 291 F CA 2.771 60.523 58.000 -0.414 0.000 1.226 291 F CB -0.007 38.758 39.000 -0.392 0.000 0.983 291 F HN 0.690 nan 8.300 nan 0.000 0.479 292 D N 0.023 120.455 120.400 0.053 0.000 2.178 292 D HA -0.197 4.445 4.640 0.002 0.000 0.201 292 D C 2.165 178.369 176.300 -0.159 0.000 0.980 292 D CA 1.436 55.425 54.000 -0.018 0.000 0.842 292 D CB -0.417 40.442 40.800 0.098 0.000 0.948 292 D HN 0.574 nan 8.370 nan 0.000 0.472 293 E N 0.094 120.215 120.200 -0.132 0.000 2.072 293 E HA -0.188 4.163 4.350 0.002 0.000 0.191 293 E C 2.054 178.511 176.600 -0.240 0.000 0.985 293 E CA 0.612 56.934 56.400 -0.131 0.000 0.801 293 E CB 0.210 29.876 29.700 -0.057 0.000 0.750 293 E HN -0.073 nan 8.360 nan 0.000 0.452 294 R N 0.504 120.787 120.500 -0.361 0.000 2.066 294 R HA -0.091 4.250 4.340 0.002 0.000 0.232 294 R C 2.333 178.142 176.300 -0.818 0.000 1.131 294 R CA 1.687 57.447 56.100 -0.566 0.000 0.955 294 R CB -1.277 28.635 30.300 -0.646 0.000 0.851 294 R HN 0.282 nan 8.270 nan 0.000 0.432 295 C N -0.006 118.743 119.300 -0.917 0.000 2.391 295 C HA -0.122 4.340 4.460 0.002 0.000 0.276 295 C C 2.735 177.514 174.990 -0.352 0.000 1.217 295 C CA 1.195 59.811 59.018 -0.670 0.000 1.766 295 C CB -1.298 26.132 27.740 -0.517 0.000 2.046 295 C HN 0.681 nan 8.230 nan 0.000 0.475 296 A N -0.212 122.447 122.820 -0.268 0.000 1.969 296 A HA -0.168 4.153 4.320 0.002 0.000 0.218 296 A C 2.256 179.752 177.584 -0.147 0.000 1.169 296 A CA 2.554 54.497 52.037 -0.156 0.000 0.635 296 A CB -1.010 17.922 19.000 -0.113 0.000 0.810 296 A HN 0.758 nan 8.150 nan 0.000 0.445 297 T N -2.730 111.705 114.554 -0.198 0.000 2.896 297 T HA -0.038 4.314 4.350 0.002 0.000 0.263 297 T C 1.543 176.151 174.700 -0.153 0.000 1.050 297 T CA 1.247 63.251 62.100 -0.160 0.000 1.140 297 T CB -0.176 68.594 68.868 -0.162 0.000 0.877 297 T HN 0.440 nan 8.240 nan 0.000 0.457 298 E N 0.963 121.024 120.200 -0.231 0.000 2.122 298 E HA 0.262 4.614 4.350 0.002 0.000 0.190 298 E C 0.712 177.304 176.600 -0.013 0.000 0.977 298 E CA 0.400 56.716 56.400 -0.140 0.000 0.820 298 E CB 0.156 29.710 29.700 -0.242 0.000 0.770 298 E HN 0.542 nan 8.360 nan 0.000 0.462 299 L N 0.502 121.714 121.223 -0.019 0.000 2.323 299 L HA 0.462 4.803 4.340 0.002 0.000 0.265 299 L C -0.352 176.536 176.870 0.031 0.000 1.012 299 L CA -0.940 53.946 54.840 0.077 0.000 0.820 299 L CB 1.686 43.824 42.059 0.132 0.000 1.334 299 L HN -0.307 nan 8.230 nan 0.000 0.427 300 K N -0.076 120.362 120.400 0.063 0.000 2.395 300 K HA 0.814 5.135 4.320 0.002 0.000 0.247 300 K C 0.029 176.641 176.600 0.020 0.000 0.973 300 K CA 0.288 56.588 56.287 0.020 0.000 0.828 300 K CB 1.842 34.347 32.500 0.009 0.000 1.272 300 K HN 0.765 nan 8.250 nan 0.000 0.439 301 G N -0.266 108.525 108.800 -0.014 0.000 2.575 301 G HA2 -0.292 3.670 3.960 0.002 0.000 0.267 301 G HA3 -0.292 3.670 3.960 0.002 0.000 0.267 301 G C 0.748 175.601 174.900 -0.078 0.000 1.264 301 G CA -0.131 44.945 45.100 -0.040 0.000 0.935 301 G HN 0.361 nan 8.290 nan 0.000 0.568 302 V N -0.094 119.730 119.914 -0.151 0.000 2.392 302 V HA -0.181 3.940 4.120 0.002 0.000 0.249 302 V C 2.222 178.096 176.094 -0.367 0.000 1.059 302 V CA 2.993 65.108 62.300 -0.308 0.000 1.051 302 V CB -0.981 30.534 31.823 -0.513 0.000 0.658 302 V HN 0.641 nan 8.190 nan 0.000 0.455 303 Y N 1.898 121.985 120.300 -0.355 0.000 2.114 303 Y HA -0.108 4.444 4.550 0.002 0.000 0.284 303 Y C 2.376 178.258 175.900 -0.030 0.000 1.143 303 Y CA 1.656 59.656 58.100 -0.167 0.000 1.135 303 Y CB -0.986 37.455 38.460 -0.031 0.000 0.980 303 Y HN 0.187 nan 8.280 nan 0.000 0.499 304 G N 0.056 108.812 108.800 -0.074 0.000 2.513 304 G HA2 -0.329 3.632 3.960 0.002 0.000 0.219 304 G HA3 -0.329 3.632 3.960 0.002 0.000 0.219 304 G C 1.315 176.159 174.900 -0.092 0.000 1.160 304 G CA 1.390 46.433 45.100 -0.095 0.000 0.767 304 G HN 0.433 nan 8.290 nan 0.000 0.571 305 D N 0.802 121.150 120.400 -0.086 0.000 2.178 305 D HA 0.042 4.683 4.640 0.002 0.000 0.202 305 D C 2.761 179.036 176.300 -0.041 0.000 0.974 305 D CA 1.042 55.013 54.000 -0.049 0.000 0.841 305 D CB -0.422 40.345 40.800 -0.056 0.000 0.953 305 D HN 0.330 nan 8.370 nan 0.000 0.478 306 A N 1.157 123.924 122.820 -0.088 0.000 1.877 306 A HA -0.147 4.175 4.320 0.002 0.000 0.216 306 A C 2.180 179.725 177.584 -0.065 0.000 1.186 306 A CA 0.846 52.866 52.037 -0.029 0.000 0.620 306 A CB -0.497 18.562 19.000 0.098 0.000 0.822 306 A HN 0.101 nan 8.150 nan 0.000 0.443 307 I N 0.015 120.515 120.570 -0.117 0.000 2.179 307 I HA -0.231 3.941 4.170 0.002 0.000 0.242 307 I C 2.293 178.559 176.117 0.248 0.000 1.088 307 I CA 1.731 63.045 61.300 0.022 0.000 1.357 307 I CB -1.253 36.767 38.000 0.033 0.000 1.051 307 I HN 0.378 nan 8.210 nan 0.000 0.409 308 K N 0.237 120.783 120.400 0.243 0.000 2.057 308 K HA -0.206 4.116 4.320 0.002 0.000 0.207 308 K C 2.067 178.785 176.600 0.196 0.000 1.049 308 K CA 1.148 57.633 56.287 0.330 0.000 0.931 308 K CB -0.322 32.308 32.500 0.217 0.000 0.714 308 K HN 0.109 nan 8.250 nan 0.000 0.440 309 L N 1.411 122.687 121.223 0.089 0.000 2.056 309 L HA -0.113 4.229 4.340 0.002 0.000 0.207 309 L C 1.872 178.737 176.870 -0.009 0.000 1.078 309 L CA 1.442 56.309 54.840 0.045 0.000 0.749 309 L CB -0.345 41.727 42.059 0.021 0.000 0.901 309 L HN 0.126 nan 8.230 nan 0.000 0.433 310 L N -2.073 119.066 121.223 -0.140 0.000 2.079 310 L HA -0.251 4.090 4.340 0.002 0.000 0.210 310 L C 2.072 178.806 176.870 -0.227 0.000 1.081 310 L CA 1.591 56.187 54.840 -0.407 0.000 0.752 310 L CB -0.555 41.017 42.059 -0.811 0.000 0.896 310 L HN 0.390 nan 8.230 nan 0.000 0.433 311 W N -0.114 121.155 121.300 -0.052 0.000 3.077 311 W HA -0.023 4.639 4.660 0.002 0.000 0.245 311 W C 0.979 177.474 176.519 -0.039 0.000 1.316 311 W CA -0.689 56.609 57.345 -0.077 0.000 1.537 311 W CB 0.194 29.440 29.460 -0.357 0.000 1.131 311 W HN -0.035 nan 8.180 nan 0.000 0.695 312 E N 1.506 121.825 120.200 0.199 0.000 2.223 312 E HA 0.130 4.482 4.350 0.002 0.000 0.282 312 E C -2.230 174.462 176.600 0.152 0.000 1.046 312 E CA -2.508 53.986 56.400 0.158 0.000 0.857 312 E CB 0.544 30.316 29.700 0.120 0.000 1.055 312 E HN -0.238 nan 8.360 nan 0.000 0.409 313 P HA -0.058 nan 4.420 nan 0.000 0.264 313 P C -0.851 176.503 177.300 0.090 0.000 1.193 313 P CA -0.044 63.128 63.100 0.122 0.000 0.763 313 P CB 0.565 32.327 31.700 0.102 0.000 0.810 314 V N 3.699 123.660 119.914 0.080 0.000 2.614 314 V HA 0.107 4.229 4.120 0.002 0.000 0.291 314 V C 1.527 177.642 176.094 0.036 0.000 1.049 314 V CA 0.880 63.213 62.300 0.056 0.000 1.038 314 V CB 0.835 32.687 31.823 0.049 0.000 0.980 314 V HN 0.773 nan 8.190 nan 0.000 0.481 315 T N 0.505 115.076 114.554 0.028 0.000 3.040 315 T HA 0.259 4.610 4.350 0.002 0.000 0.266 315 T C 0.077 174.782 174.700 0.009 0.000 1.005 315 T CA 0.334 62.445 62.100 0.019 0.000 0.906 315 T CB 0.270 69.152 68.868 0.023 0.000 1.082 315 T HN 0.575 nan 8.240 nan 0.000 0.531 316 V N -1.053 118.863 119.914 0.004 0.000 3.103 316 V HA 0.858 4.979 4.120 0.002 0.000 0.318 316 V C -2.939 173.146 176.094 -0.015 0.000 1.114 316 V CA -2.715 59.581 62.300 -0.007 0.000 1.020 316 V CB 0.657 32.474 31.823 -0.010 0.000 1.085 316 V HN -0.048 nan 8.190 nan 0.000 0.446 317 P HA 0.442 nan 4.420 nan 0.000 0.274 317 P C -0.481 176.790 177.300 -0.048 0.000 1.231 317 P CA -0.467 62.617 63.100 -0.027 0.000 0.790 317 P CB 0.376 32.062 31.700 -0.023 0.000 0.951 318 L N 1.289 122.481 121.223 -0.052 0.000 2.452 318 L HA 0.167 4.509 4.340 0.002 0.000 0.267 318 L C 0.858 177.652 176.870 -0.128 0.000 1.188 318 L CA -0.465 54.319 54.840 -0.094 0.000 0.821 318 L CB -0.161 41.861 42.059 -0.061 0.000 1.102 318 L HN 0.232 nan 8.230 nan 0.000 0.470 319 L N 0.877 121.937 121.223 -0.271 0.000 2.476 319 L HA 0.200 4.541 4.340 0.002 0.000 0.255 319 L C 0.500 177.318 176.870 -0.087 0.000 1.218 319 L CA 0.172 54.844 54.840 -0.280 0.000 0.819 319 L CB 0.831 42.515 42.059 -0.624 0.000 1.119 319 L HN 0.572 nan 8.230 nan 0.000 0.485 320 S N 0.272 116.019 115.700 0.079 0.000 2.502 320 S HA 0.368 4.840 4.470 0.002 0.000 0.304 320 S C 0.455 175.243 174.600 0.314 0.000 1.097 320 S CA -0.726 57.598 58.200 0.206 0.000 1.045 320 S CB 1.351 64.616 63.200 0.109 0.000 1.019 320 S HN 0.667 nan 8.310 nan 0.000 0.481 321 M N 2.579 122.359 119.600 0.301 0.000 2.562 321 M HA 0.055 4.536 4.480 0.002 0.000 0.257 321 M C 0.144 176.492 176.300 0.081 0.000 1.099 321 M CA 0.871 56.239 55.300 0.114 0.000 1.099 321 M CB 0.025 32.535 32.600 -0.150 0.000 1.427 321 M HN 0.611 nan 8.290 nan 0.000 0.489 322 D N -0.310 120.146 120.400 0.092 0.000 2.360 322 D HA -0.041 4.600 4.640 0.002 0.000 0.210 322 D C 1.194 177.554 176.300 0.100 0.000 1.047 322 D CA 0.519 54.562 54.000 0.072 0.000 0.854 322 D CB -0.015 40.815 40.800 0.050 0.000 0.936 322 D HN 0.238 nan 8.370 nan 0.000 0.514 323 D N -0.381 120.091 120.400 0.119 0.000 2.323 323 D HA -0.105 4.536 4.640 0.002 0.000 0.209 323 D C 0.784 177.148 176.300 0.107 0.000 0.973 323 D CA -0.048 54.010 54.000 0.096 0.000 0.874 323 D CB 0.253 41.103 40.800 0.083 0.000 0.930 323 D HN 0.143 nan 8.370 nan 0.000 0.521 324 Y N 0.000 120.312 120.300 0.020 0.000 2.660 324 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 324 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 324 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758