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 1g0w_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFSNSHNTLK LRFPAEDEFP DLSGHNNHMA KVLTPELYAE LRAKSTPSGF DATA SEQUENCE TVDDVIQTGV DNPGHPYIMT VGCVAGDEES YDVFKELFDP IIEDRHGGYK DATA SEQUENCE PTDEHKTDLN PDNLQGGDDL DPNYVLSSRV RTGRSIRGFC LPPHCSRGER DATA SEQUENCE RAIEKLAVEA LSSLDGDLAG RYYALKSMTE AEQQQLIDDH FLFDKPVSPL DATA SEQUENCE LLASGMARDW PDARGIWHND NKTFLVWINE EDHLRVISMQ KGGNMKEVFT DATA SEQUENCE RFCNGLTQIE TLFKSKNYEF MWNPHLGYIL TCPSNLGTGL RAGVHIKLPH DATA SEQUENCE LGKHEKFSEV LKRLRLQKRG XXXXXXXXVG GVFDVSNADR LGFSEVELVQ DATA SEQUENCE MVVDGVKLLI EMEQRLEQGQ AIDDLMPAQK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.263 177.300 -0.062 0.000 1.155 2 P CA 0.000 62.985 63.100 -0.192 0.000 0.800 2 P CB 0.000 31.418 31.700 -0.469 0.000 0.726 3 F N -0.897 119.113 119.950 0.101 0.000 2.183 3 F HA -0.338 4.192 4.527 0.003 0.000 0.318 3 F C 2.214 178.033 175.800 0.032 0.000 0.129 3 F CA 1.496 59.541 58.000 0.075 0.000 0.912 3 F CB -1.903 37.117 39.000 0.033 0.000 4.135 3 F HN 0.520 nan 8.300 nan 0.000 0.137 4 S N 0.359 116.175 115.700 0.193 0.000 2.387 4 S HA -0.158 4.314 4.470 0.004 0.000 0.226 4 S C 1.633 175.968 174.600 -0.441 0.000 1.026 4 S CA 1.211 59.307 58.200 -0.173 0.000 0.972 4 S CB -0.617 62.545 63.200 -0.063 0.000 0.814 4 S HN 0.711 nan 8.310 nan 0.000 0.477 5 N N 1.776 120.397 118.700 -0.132 0.000 2.247 5 N HA -0.197 4.545 4.740 0.004 0.000 0.189 5 N C 1.816 177.243 175.510 -0.140 0.000 1.009 5 N CA 1.490 54.471 53.050 -0.115 0.000 0.872 5 N CB -0.614 37.862 38.487 -0.019 0.000 0.980 5 N HN 0.558 nan 8.380 nan 0.000 0.436 6 S N 0.479 116.107 115.700 -0.120 0.000 2.392 6 S HA -0.185 4.287 4.470 0.004 0.000 0.232 6 S C 0.979 175.593 174.600 0.024 0.000 1.041 6 S CA 1.251 59.424 58.200 -0.045 0.000 1.026 6 S CB -0.504 62.745 63.200 0.081 0.000 0.845 6 S HN 0.668 nan 8.310 nan 0.000 0.465 7 H N -0.173 118.938 119.070 0.069 0.000 2.505 7 H HA 0.395 4.954 4.556 0.004 0.000 0.260 7 H C -0.450 174.916 175.328 0.063 0.000 1.232 7 H CA -0.608 55.482 56.048 0.070 0.000 0.991 7 H CB -1.155 28.659 29.762 0.087 0.000 1.729 7 H HN 0.200 nan 8.280 nan 0.000 0.561 8 N N 2.340 121.035 118.700 -0.009 0.000 2.439 8 N HA -0.044 4.699 4.740 0.004 0.000 0.243 8 N C 1.150 176.701 175.510 0.068 0.000 1.088 8 N CA 0.222 53.283 53.050 0.018 0.000 0.940 8 N CB 1.174 39.660 38.487 -0.003 0.000 1.180 8 N HN 0.508 nan 8.380 nan 0.000 0.505 9 T N 1.028 115.635 114.554 0.088 0.000 3.077 9 T HA -0.088 4.264 4.350 0.004 0.000 0.269 9 T C 1.227 175.975 174.700 0.080 0.000 1.146 9 T CA 0.821 62.971 62.100 0.084 0.000 1.091 9 T CB -0.305 68.611 68.868 0.080 0.000 0.892 9 T HN 0.493 nan 8.240 nan 0.000 0.533 10 L N -0.589 120.693 121.223 0.098 0.000 3.073 10 L HA 0.492 4.834 4.340 0.004 0.000 0.242 10 L C 1.549 178.548 176.870 0.215 0.000 1.317 10 L CA -0.479 54.435 54.840 0.124 0.000 1.081 10 L CB -0.046 42.092 42.059 0.131 0.000 1.456 10 L HN 0.045 nan 8.230 nan 0.000 0.525 11 K N -0.019 120.486 120.400 0.176 0.000 2.313 11 K HA 0.192 4.514 4.320 0.004 0.000 0.197 11 K C 1.698 178.426 176.600 0.213 0.000 1.061 11 K CA 0.145 56.570 56.287 0.229 0.000 0.980 11 K CB 0.450 33.024 32.500 0.122 0.000 0.888 11 K HN 0.251 nan 8.250 nan 0.000 0.502 12 L N 1.399 122.693 121.223 0.117 0.000 2.465 12 L HA -0.040 4.302 4.340 0.004 0.000 0.224 12 L C 1.773 178.677 176.870 0.057 0.000 1.145 12 L CA 1.084 55.969 54.840 0.074 0.000 0.834 12 L CB -0.207 41.875 42.059 0.038 0.000 0.944 12 L HN 0.209 nan 8.230 nan 0.000 0.451 13 R N -1.542 118.983 120.500 0.041 0.000 2.240 13 R HA 0.001 4.343 4.340 0.004 0.000 0.203 13 R C 0.029 176.229 176.300 -0.167 0.000 1.011 13 R CA 0.231 56.279 56.100 -0.086 0.000 1.007 13 R CB 0.126 30.327 30.300 -0.165 0.000 0.911 13 R HN 0.059 nan 8.270 nan 0.000 0.468 14 F N 1.109 121.074 119.950 0.025 0.000 2.397 14 F HA 0.314 4.844 4.527 0.004 0.000 0.331 14 F C -1.823 174.000 175.800 0.039 0.000 1.090 14 F CA -2.895 55.125 58.000 0.033 0.000 1.065 14 F CB 0.772 39.798 39.000 0.043 0.000 1.184 14 F HN -0.257 nan 8.300 nan 0.000 0.499 15 P HA 0.111 nan 4.420 nan 0.000 0.272 15 P C -0.087 177.322 177.300 0.182 0.000 1.223 15 P CA 0.110 63.301 63.100 0.152 0.000 0.784 15 P CB 0.858 32.630 31.700 0.119 0.000 0.923 16 A N 3.089 125.996 122.820 0.144 0.000 1.892 16 A HA -0.276 4.046 4.320 0.004 0.000 0.218 16 A C 1.913 179.658 177.584 0.269 0.000 1.188 16 A CA 2.245 54.407 52.037 0.208 0.000 0.631 16 A CB -1.400 17.687 19.000 0.144 0.000 0.822 16 A HN 0.752 nan 8.150 nan 0.000 0.447 17 E N -0.590 119.703 120.200 0.155 0.000 2.160 17 E HA -0.246 4.106 4.350 0.004 0.000 0.195 17 E C 0.860 177.548 176.600 0.148 0.000 0.991 17 E CA 1.385 57.858 56.400 0.121 0.000 0.810 17 E CB -0.466 29.260 29.700 0.044 0.000 0.742 17 E HN 0.511 nan 8.360 nan 0.000 0.466 18 D N 0.675 121.161 120.400 0.144 0.000 2.269 18 D HA -0.070 4.572 4.640 0.004 0.000 0.208 18 D C 1.494 177.809 176.300 0.024 0.000 0.963 18 D CA 0.711 54.766 54.000 0.090 0.000 0.864 18 D CB 0.086 40.975 40.800 0.148 0.000 0.936 18 D HN 0.257 nan 8.370 nan 0.000 0.505 19 E N -0.402 119.867 120.200 0.115 0.000 2.431 19 E HA 0.011 4.363 4.350 0.004 0.000 0.200 19 E C 0.321 176.930 176.600 0.016 0.000 0.995 19 E CA -0.412 56.038 56.400 0.084 0.000 0.915 19 E CB 0.089 29.925 29.700 0.226 0.000 0.930 19 E HN 0.185 nan 8.360 nan 0.000 0.496 20 F N 4.758 124.626 119.950 -0.136 0.000 2.608 20 F HA 0.058 4.586 4.527 0.003 0.000 0.380 20 F C -1.760 173.825 175.800 -0.358 0.000 1.083 20 F CA -2.022 55.705 58.000 -0.455 0.000 1.266 20 F CB 0.435 39.287 39.000 -0.247 0.000 1.076 20 F HN -0.139 nan 8.300 nan 0.000 0.574 21 P HA 0.048 nan 4.420 nan 0.000 0.274 21 P C -1.237 175.653 177.300 -0.683 0.000 1.231 21 P CA -0.365 62.293 63.100 -0.737 0.000 0.790 21 P CB 0.837 32.106 31.700 -0.718 0.000 0.951 22 D N 1.951 122.127 120.400 -0.374 0.000 2.365 22 D HA 0.136 4.778 4.640 0.004 0.000 0.237 22 D C 0.382 176.488 176.300 -0.323 0.000 1.190 22 D CA -0.123 53.737 54.000 -0.232 0.000 0.867 22 D CB -0.195 40.542 40.800 -0.105 0.000 1.050 22 D HN 0.220 nan 8.370 nan 0.000 0.491 23 L N 2.704 123.715 121.223 -0.353 0.000 2.857 23 L HA 0.125 4.468 4.340 0.004 0.000 0.249 23 L C 2.026 178.855 176.870 -0.069 0.000 1.172 23 L CA -0.295 54.251 54.840 -0.490 0.000 0.980 23 L CB 0.063 41.828 42.059 -0.490 0.000 1.299 23 L HN 0.234 nan 8.230 nan 0.000 0.535 24 S N 1.295 116.998 115.700 0.005 0.000 2.393 24 S HA -0.230 4.243 4.470 0.004 0.000 0.234 24 S C 1.681 176.329 174.600 0.080 0.000 1.064 24 S CA 1.991 60.219 58.200 0.046 0.000 1.088 24 S CB -0.300 62.919 63.200 0.032 0.000 0.939 24 S HN 0.654 nan 8.310 nan 0.000 0.448 25 G N 0.602 109.490 108.800 0.147 0.000 3.707 25 G HA2 0.323 4.285 3.960 0.004 0.000 0.286 25 G HA3 0.323 4.285 3.960 0.004 0.000 0.286 25 G C -0.535 174.376 174.900 0.018 0.000 1.112 25 G CA -0.400 44.732 45.100 0.053 0.000 0.861 25 G HN 0.367 nan 8.290 nan 0.000 0.534 26 H N -0.073 118.960 119.070 -0.061 0.000 2.502 26 H HA 0.378 4.936 4.556 0.004 0.000 0.327 26 H C -0.286 175.003 175.328 -0.064 0.000 1.099 26 H CA -0.663 55.347 56.048 -0.062 0.000 1.323 26 H CB 1.533 31.252 29.762 -0.071 0.000 1.450 26 H HN 0.143 nan 8.280 nan 0.000 0.502 27 N N 2.454 121.161 118.700 0.011 0.000 2.918 27 N HA 0.099 4.841 4.740 0.004 0.000 0.270 27 N C -1.574 173.915 175.510 -0.035 0.000 1.536 27 N CA -0.691 52.342 53.050 -0.029 0.000 0.877 27 N CB -0.192 38.260 38.487 -0.058 0.000 1.190 27 N HN 0.758 nan 8.380 nan 0.000 0.492 28 N N -1.435 117.250 118.700 -0.024 0.000 2.416 28 N HA 0.279 5.021 4.740 0.004 0.000 0.276 28 N C 0.433 175.910 175.510 -0.054 0.000 1.261 28 N CA -0.671 52.357 53.050 -0.036 0.000 0.790 28 N CB 0.734 39.250 38.487 0.047 0.000 1.554 28 N HN -0.063 nan 8.380 nan 0.000 0.481 29 H N 0.039 119.128 119.070 0.032 0.000 2.390 29 H HA -0.122 4.436 4.556 0.004 0.000 0.298 29 H C 1.366 176.706 175.328 0.020 0.000 1.106 29 H CA 1.714 57.781 56.048 0.031 0.000 1.297 29 H CB 0.111 29.898 29.762 0.041 0.000 1.375 29 H HN 0.556 nan 8.280 nan 0.000 0.509 30 M N 0.873 120.544 119.600 0.120 0.000 2.086 30 M HA -0.108 4.375 4.480 0.004 0.000 0.261 30 M C 2.406 178.702 176.300 -0.006 0.000 1.067 30 M CA 1.707 57.025 55.300 0.031 0.000 1.116 30 M CB -0.663 31.930 32.600 -0.012 0.000 1.348 30 M HN 0.199 nan 8.290 nan 0.000 0.407 31 A N 0.046 122.856 122.820 -0.017 0.000 1.972 31 A HA -0.202 4.120 4.320 0.004 0.000 0.219 31 A C 2.226 179.808 177.584 -0.002 0.000 1.169 31 A CA 1.866 53.876 52.037 -0.045 0.000 0.635 31 A CB -0.698 18.280 19.000 -0.035 0.000 0.810 31 A HN 0.632 nan 8.150 nan 0.000 0.446 32 K N -0.634 119.774 120.400 0.014 0.000 2.211 32 K HA -0.013 4.310 4.320 0.004 0.000 0.203 32 K C 1.388 178.016 176.600 0.046 0.000 1.050 32 K CA 1.316 57.618 56.287 0.026 0.000 0.945 32 K CB -0.016 32.497 32.500 0.021 0.000 0.732 32 K HN 0.305 nan 8.250 nan 0.000 0.451 33 V N 0.489 120.435 119.914 0.053 0.000 3.085 33 V HA 0.027 4.149 4.120 0.004 0.000 0.245 33 V C 0.457 176.588 176.094 0.061 0.000 1.114 33 V CA -0.059 62.276 62.300 0.059 0.000 1.108 33 V CB 0.211 32.073 31.823 0.065 0.000 0.798 33 V HN 0.190 nan 8.190 nan 0.000 0.471 34 L N 2.893 124.150 121.223 0.057 0.000 2.433 34 L HA 0.305 4.647 4.340 0.004 0.000 0.275 34 L C 0.534 177.521 176.870 0.195 0.000 1.128 34 L CA 0.836 55.740 54.840 0.106 0.000 0.875 34 L CB 0.243 42.331 42.059 0.049 0.000 1.171 34 L HN 0.451 nan 8.230 nan 0.000 0.463 35 T N 2.081 116.733 114.554 0.164 0.000 2.940 35 T HA 0.535 4.888 4.350 0.004 0.000 0.288 35 T C -1.972 172.703 174.700 -0.042 0.000 1.033 35 T CA -1.923 60.218 62.100 0.068 0.000 1.033 35 T CB 1.537 70.412 68.868 0.012 0.000 1.079 35 T HN 0.338 nan 8.240 nan 0.000 0.496 36 P HA -0.053 nan 4.420 nan 0.000 0.218 36 P C 1.098 178.304 177.300 -0.156 0.000 1.148 36 P CA 0.968 63.667 63.100 -0.668 0.000 0.822 36 P CB 0.130 31.398 31.700 -0.719 0.000 0.784 37 E N -0.713 119.432 120.200 -0.091 0.000 2.028 37 E HA -0.103 4.250 4.350 0.004 0.000 0.191 37 E C 1.985 178.606 176.600 0.034 0.000 0.988 37 E CA 0.769 57.156 56.400 -0.021 0.000 0.799 37 E CB -1.192 28.496 29.700 -0.021 0.000 0.755 37 E HN 0.139 nan 8.360 nan 0.000 0.447 38 L N -0.163 121.099 121.223 0.064 0.000 2.083 38 L HA -0.215 4.128 4.340 0.004 0.000 0.209 38 L C 2.236 179.192 176.870 0.144 0.000 1.083 38 L CA 1.419 56.316 54.840 0.095 0.000 0.752 38 L CB -0.219 41.901 42.059 0.103 0.000 0.899 38 L HN 0.274 nan 8.230 nan 0.000 0.433 39 Y N 0.478 120.820 120.300 0.070 0.000 2.145 39 Y HA -0.268 4.286 4.550 0.006 0.000 0.286 39 Y C 2.468 178.411 175.900 0.072 0.000 1.145 39 Y CA 1.542 59.705 58.100 0.106 0.000 1.148 39 Y CB -0.513 38.105 38.460 0.263 0.000 0.981 39 Y HN 0.193 nan 8.280 nan 0.000 0.507 40 A N 0.112 122.952 122.820 0.032 0.000 1.940 40 A HA -0.216 4.107 4.320 0.004 0.000 0.219 40 A C 2.098 179.638 177.584 -0.074 0.000 1.176 40 A CA 1.970 53.968 52.037 -0.065 0.000 0.631 40 A CB -0.700 18.301 19.000 0.002 0.000 0.814 40 A HN 0.653 nan 8.150 nan 0.000 0.446 41 E N -0.578 119.608 120.200 -0.022 0.000 2.150 41 E HA -0.066 4.286 4.350 0.004 0.000 0.193 41 E C 1.703 178.303 176.600 0.001 0.000 0.985 41 E CA 1.035 57.432 56.400 -0.004 0.000 0.814 41 E CB -0.140 29.574 29.700 0.023 0.000 0.752 41 E HN 0.659 nan 8.360 nan 0.000 0.466 42 L N 0.329 121.551 121.223 -0.002 0.000 2.463 42 L HA 0.088 4.430 4.340 0.004 0.000 0.219 42 L C 2.366 179.244 176.870 0.013 0.000 1.088 42 L CA 0.100 54.983 54.840 0.072 0.000 0.849 42 L CB -0.156 42.003 42.059 0.166 0.000 1.012 42 L HN 0.028 nan 8.230 nan 0.000 0.468 43 R N 1.271 121.636 120.500 -0.223 0.000 2.303 43 R HA -0.069 4.273 4.340 0.004 0.000 0.225 43 R C 1.720 177.959 176.300 -0.101 0.000 1.114 43 R CA 1.235 57.162 56.100 -0.289 0.000 1.007 43 R CB -0.350 29.560 30.300 -0.649 0.000 0.861 43 R HN 0.232 nan 8.270 nan 0.000 0.471 44 A N 0.823 123.618 122.820 -0.041 0.000 2.169 44 A HA 0.158 4.480 4.320 0.004 0.000 0.210 44 A C 0.262 177.866 177.584 0.033 0.000 1.168 44 A CA -0.086 51.949 52.037 -0.004 0.000 0.813 44 A CB 0.153 19.146 19.000 -0.011 0.000 0.861 44 A HN 0.237 nan 8.150 nan 0.000 0.481 45 K N 0.720 121.161 120.400 0.070 0.000 2.107 45 K HA 0.471 4.793 4.320 0.004 0.000 0.251 45 K C -0.210 176.468 176.600 0.129 0.000 1.012 45 K CA 0.359 56.679 56.287 0.055 0.000 0.920 45 K CB 0.839 33.324 32.500 -0.024 0.000 1.033 45 K HN 0.382 nan 8.250 nan 0.000 0.478 46 S N -0.927 114.802 115.700 0.048 0.000 2.537 46 S HA 0.247 4.720 4.470 0.004 0.000 0.271 46 S C -0.360 174.262 174.600 0.036 0.000 1.148 46 S CA -1.036 57.238 58.200 0.124 0.000 0.868 46 S CB 1.194 64.467 63.200 0.121 0.000 1.115 46 S HN 0.669 nan 8.310 nan 0.000 0.461 47 T N -0.431 114.188 114.554 0.108 0.000 2.754 47 T HA 0.503 4.856 4.350 0.004 0.000 0.286 47 T C -1.863 172.890 174.700 0.089 0.000 0.997 47 T CA -1.270 60.871 62.100 0.068 0.000 0.982 47 T CB -0.300 68.654 68.868 0.142 0.000 1.027 47 T HN 0.367 nan 8.240 nan 0.000 0.529 48 P HA -0.065 nan 4.420 nan 0.000 0.218 48 P C 1.541 178.905 177.300 0.106 0.000 1.148 48 P CA 1.197 64.338 63.100 0.068 0.000 0.822 48 P CB -0.091 31.637 31.700 0.046 0.000 0.784 49 S N -2.391 113.404 115.700 0.158 0.000 2.593 49 S HA 0.302 4.774 4.470 0.004 0.000 0.217 49 S C 1.548 176.361 174.600 0.354 0.000 0.966 49 S CA 0.406 58.750 58.200 0.240 0.000 0.914 49 S CB -0.922 62.461 63.200 0.305 0.000 0.776 49 S HN 0.274 nan 8.310 nan 0.000 0.523 50 G N 0.353 109.312 108.800 0.264 0.000 2.157 50 G HA2 -0.250 3.712 3.960 0.004 0.000 0.239 50 G HA3 -0.250 3.712 3.960 0.004 0.000 0.239 50 G C -0.200 174.842 174.900 0.237 0.000 0.982 50 G CA -0.158 45.095 45.100 0.254 0.000 0.650 50 G HN 0.512 nan 8.290 nan 0.000 0.527 51 F N 3.216 123.162 119.950 -0.008 0.000 2.495 51 F HA 0.539 5.068 4.527 0.003 0.000 0.365 51 F C 1.285 177.168 175.800 0.138 0.000 1.090 51 F CA 0.780 58.706 58.000 -0.122 0.000 1.235 51 F CB 0.971 39.850 39.000 -0.203 0.000 1.119 51 F HN 0.301 nan 8.300 nan 0.000 0.562 52 T N 1.770 116.144 114.554 -0.300 0.000 2.927 52 T HA 0.312 4.664 4.350 0.004 0.000 0.286 52 T C 0.663 175.039 174.700 -0.541 0.000 1.040 52 T CA -0.535 61.491 62.100 -0.123 0.000 1.010 52 T CB 1.298 70.097 68.868 -0.115 0.000 1.177 52 T HN 0.438 nan 8.240 nan 0.000 0.546 53 V N 0.519 120.106 119.914 -0.546 0.000 2.515 53 V HA -0.083 4.039 4.120 0.004 0.000 0.250 53 V C 1.935 177.787 176.094 -0.403 0.000 1.058 53 V CA 2.061 63.908 62.300 -0.755 0.000 1.064 53 V CB -0.922 30.634 31.823 -0.446 0.000 0.675 53 V HN 0.886 nan 8.190 nan 0.000 0.461 54 D N -0.015 120.237 120.400 -0.247 0.000 2.178 54 D HA -0.136 4.507 4.640 0.004 0.000 0.201 54 D C 1.860 177.995 176.300 -0.276 0.000 0.980 54 D CA 1.400 55.301 54.000 -0.164 0.000 0.842 54 D CB -0.180 40.568 40.800 -0.087 0.000 0.948 54 D HN 0.529 nan 8.370 nan 0.000 0.472 55 D N -0.023 120.089 120.400 -0.480 0.000 2.149 55 D HA -0.074 4.569 4.640 0.004 0.000 0.201 55 D C 2.304 178.338 176.300 -0.443 0.000 0.972 55 D CA 0.324 53.933 54.000 -0.652 0.000 0.835 55 D CB 0.015 39.899 40.800 -1.526 0.000 0.966 55 D HN 0.068 nan 8.370 nan 0.000 0.476 56 V N 2.220 121.878 119.914 -0.426 0.000 2.295 56 V HA -0.211 3.911 4.120 0.004 0.000 0.246 56 V C 2.478 178.509 176.094 -0.104 0.000 1.049 56 V CA 1.556 63.798 62.300 -0.096 0.000 1.024 56 V CB -0.475 31.168 31.823 -0.300 0.000 0.648 56 V HN 0.295 nan 8.190 nan 0.000 0.447 57 I N -2.319 118.139 120.570 -0.186 0.000 3.603 57 I HA 0.016 4.188 4.170 0.004 0.000 0.297 57 I C 2.262 178.313 176.117 -0.109 0.000 1.269 57 I CA 0.771 61.984 61.300 -0.145 0.000 1.361 57 I CB -0.330 37.558 38.000 -0.187 0.000 1.063 57 I HN 0.212 nan 8.210 nan 0.000 0.448 58 Q N 1.818 121.555 119.800 -0.105 0.000 2.082 58 Q HA -0.275 4.068 4.340 0.004 0.000 0.211 58 Q C 2.354 178.339 176.000 -0.025 0.000 1.002 58 Q CA 3.234 58.995 55.803 -0.070 0.000 0.868 58 Q CB -0.863 27.839 28.738 -0.059 0.000 0.931 58 Q HN 0.546 nan 8.270 nan 0.000 0.414 59 T N -1.477 113.076 114.554 -0.002 0.000 2.881 59 T HA -0.090 4.262 4.350 0.004 0.000 0.270 59 T C 1.479 176.199 174.700 0.033 0.000 1.068 59 T CA 1.433 63.549 62.100 0.026 0.000 1.131 59 T CB -0.602 68.290 68.868 0.041 0.000 0.871 59 T HN 0.549 nan 8.240 nan 0.000 0.479 60 G N 0.049 108.859 108.800 0.017 0.000 2.448 60 G HA2 -0.047 3.915 3.960 0.004 0.000 0.218 60 G HA3 -0.047 3.915 3.960 0.004 0.000 0.218 60 G C 1.614 176.550 174.900 0.059 0.000 1.135 60 G CA 0.804 45.926 45.100 0.036 0.000 0.784 60 G HN 0.498 nan 8.290 nan 0.000 0.543 61 V N 1.267 121.168 119.914 -0.021 0.000 2.407 61 V HA -0.079 4.043 4.120 0.004 0.000 0.245 61 V C 2.391 178.562 176.094 0.129 0.000 1.041 61 V CA 1.953 64.222 62.300 -0.053 0.000 1.040 61 V CB -0.302 31.430 31.823 -0.150 0.000 0.671 61 V HN 0.216 nan 8.190 nan 0.000 0.455 62 D N 0.091 120.530 120.400 0.066 0.000 2.219 62 D HA -0.044 4.598 4.640 0.004 0.000 0.205 62 D C 0.719 177.046 176.300 0.045 0.000 0.970 62 D CA 0.842 54.877 54.000 0.059 0.000 0.851 62 D CB -0.169 40.658 40.800 0.046 0.000 0.943 62 D HN 0.391 nan 8.370 nan 0.000 0.488 63 N N 0.664 119.393 118.700 0.048 0.000 2.564 63 N HA 0.152 4.894 4.740 0.004 0.000 0.248 63 N C -2.044 173.422 175.510 -0.073 0.000 0.986 63 N CA -1.148 51.897 53.050 -0.008 0.000 0.921 63 N CB 2.179 40.677 38.487 0.018 0.000 1.136 63 N HN -0.106 nan 8.380 nan 0.000 0.509 64 P HA -0.101 nan 4.420 nan 0.000 0.217 64 P C 0.833 178.005 177.300 -0.213 0.000 1.148 64 P CA 1.186 63.945 63.100 -0.569 0.000 0.828 64 P CB 0.354 31.733 31.700 -0.533 0.000 0.783 65 G N -1.984 106.755 108.800 -0.101 0.000 2.472 65 G HA2 -0.163 3.800 3.960 0.004 0.000 0.205 65 G HA3 -0.163 3.800 3.960 0.004 0.000 0.205 65 G C -1.283 173.630 174.900 0.022 0.000 1.270 65 G CA -0.547 44.547 45.100 -0.010 0.000 0.974 65 G HN 0.363 nan 8.290 nan 0.000 0.542 66 H N 1.320 120.376 119.070 -0.024 0.000 2.495 66 H HA 0.511 5.070 4.556 0.004 0.000 0.348 66 H C -1.539 173.788 175.328 -0.002 0.000 1.113 66 H CA -1.363 54.689 56.048 0.005 0.000 1.195 66 H CB 2.139 31.924 29.762 0.039 0.000 1.521 66 H HN 0.127 nan 8.280 nan 0.000 0.509 67 P HA -0.160 nan 4.420 nan 0.000 0.217 67 P C 0.215 177.422 177.300 -0.155 0.000 1.151 67 P CA 1.595 64.578 63.100 -0.195 0.000 0.849 67 P CB 0.113 31.684 31.700 -0.215 0.000 0.787 68 Y N -2.830 117.662 120.300 0.320 0.000 2.483 68 Y HA 0.195 4.747 4.550 0.004 0.000 0.258 68 Y C 0.994 176.979 175.900 0.143 0.000 1.083 68 Y CA -0.317 57.914 58.100 0.220 0.000 1.283 68 Y CB 0.443 39.022 38.460 0.197 0.000 1.178 68 Y HN -0.203 nan 8.280 nan 0.000 0.515 69 I N 1.728 122.487 120.570 0.315 0.000 2.339 69 I HA 0.214 4.386 4.170 0.004 0.000 0.290 69 I C -0.244 175.917 176.117 0.073 0.000 0.994 69 I CA -0.791 60.555 61.300 0.078 0.000 1.191 69 I CB 0.824 38.757 38.000 -0.111 0.000 1.343 69 I HN 0.055 nan 8.210 nan 0.000 0.458 70 M N 5.843 125.456 119.600 0.023 0.000 2.180 70 M HA 0.273 4.755 4.480 0.004 0.000 0.358 70 M C 0.303 176.623 176.300 0.033 0.000 1.233 70 M CA -0.181 55.102 55.300 -0.027 0.000 1.114 70 M CB 1.578 34.084 32.600 -0.157 0.000 1.594 70 M HN 0.663 nan 8.290 nan 0.000 0.467 71 T N -0.502 114.081 114.554 0.048 0.000 2.942 71 T HA 0.481 4.833 4.350 0.004 0.000 0.289 71 T C 0.948 175.764 174.700 0.192 0.000 1.044 71 T CA -1.034 61.131 62.100 0.108 0.000 1.023 71 T CB 1.535 70.451 68.868 0.079 0.000 1.123 71 T HN 0.364 nan 8.240 nan 0.000 0.512 72 V N 0.962 121.004 119.914 0.213 0.000 2.307 72 V HA 0.182 4.305 4.120 0.004 0.000 0.245 72 V C 2.401 178.600 176.094 0.176 0.000 1.045 72 V CA 1.981 64.426 62.300 0.242 0.000 1.024 72 V CB -1.641 30.278 31.823 0.160 0.000 0.651 72 V HN 1.480 nan 8.190 nan 0.000 0.449 73 G N -0.037 108.837 108.800 0.122 0.000 2.136 73 G HA2 -0.255 3.707 3.960 0.004 0.000 0.242 73 G HA3 -0.255 3.707 3.960 0.004 0.000 0.242 73 G C 0.117 175.053 174.900 0.060 0.000 0.989 73 G CA 0.313 45.463 45.100 0.084 0.000 0.682 73 G HN 1.321 nan 8.290 nan 0.000 0.522 74 C N -2.079 117.277 119.300 0.093 0.000 3.307 74 C HA 0.918 5.380 4.460 0.004 0.000 0.333 74 C C -0.085 175.016 174.990 0.185 0.000 1.291 74 C CA -0.467 58.605 59.018 0.090 0.000 1.273 74 C CB 1.612 29.355 27.740 0.006 0.000 1.580 74 C HN 1.847 nan 8.230 nan 0.000 0.481 75 V N -1.249 118.790 119.914 0.210 0.000 3.130 75 V HA 1.022 5.144 4.120 0.004 0.000 0.310 75 V C 0.016 176.245 176.094 0.225 0.000 1.158 75 V CA -0.096 62.326 62.300 0.204 0.000 1.029 75 V CB 1.191 33.093 31.823 0.132 0.000 1.057 75 V HN 2.261 nan 8.190 nan 0.000 0.436 76 A N 0.834 123.625 122.820 -0.048 0.000 2.303 76 A HA 0.824 5.146 4.320 0.004 0.000 0.317 76 A C 0.937 178.240 177.584 -0.468 0.000 1.149 76 A CA 0.015 51.850 52.037 -0.336 0.000 0.822 76 A CB 1.234 19.781 19.000 -0.755 0.000 1.131 76 A HN 1.925 nan 8.150 nan 0.000 0.493 77 G N 0.199 108.389 108.800 -1.018 0.000 2.944 77 G HA2 0.429 4.392 3.960 0.004 0.000 0.220 77 G HA3 0.429 4.392 3.960 0.004 0.000 0.220 77 G C -0.213 174.328 174.900 -0.599 0.000 1.100 77 G CA 0.766 45.045 45.100 -1.368 0.000 0.780 77 G HN 0.894 nan 8.290 nan 0.000 0.539 78 D N -2.336 117.830 120.400 -0.390 0.000 2.692 78 D HA 0.095 4.738 4.640 0.004 0.000 0.290 78 D C 0.621 176.890 176.300 -0.053 0.000 1.281 78 D CA -0.692 53.238 54.000 -0.117 0.000 0.804 78 D CB 0.648 41.431 40.800 -0.027 0.000 1.331 78 D HN -0.080 nan 8.370 nan 0.000 0.432 79 E N -0.426 119.796 120.200 0.037 0.000 2.085 79 E HA -0.237 4.115 4.350 0.004 0.000 0.194 79 E C 0.922 177.573 176.600 0.085 0.000 0.994 79 E CA 1.547 57.999 56.400 0.085 0.000 0.801 79 E CB 0.081 29.839 29.700 0.097 0.000 0.743 79 E HN 0.469 nan 8.360 nan 0.000 0.453 80 E N 0.120 120.352 120.200 0.053 0.000 2.265 80 E HA -0.108 4.244 4.350 0.004 0.000 0.196 80 E C 2.005 178.635 176.600 0.050 0.000 0.996 80 E CA 0.883 57.311 56.400 0.047 0.000 0.832 80 E CB -0.039 29.679 29.700 0.030 0.000 0.756 80 E HN 0.100 nan 8.360 nan 0.000 0.491 81 S N 0.073 115.797 115.700 0.041 0.000 2.374 81 S HA -0.207 4.266 4.470 0.004 0.000 0.227 81 S C 1.434 176.115 174.600 0.134 0.000 1.037 81 S CA 1.221 59.509 58.200 0.147 0.000 1.024 81 S CB -0.399 62.799 63.200 -0.003 0.000 0.861 81 S HN 0.366 nan 8.310 nan 0.000 0.456 82 Y N 1.213 121.496 120.300 -0.029 0.000 2.403 82 Y HA -0.091 4.462 4.550 0.004 0.000 0.291 82 Y C 2.279 178.232 175.900 0.089 0.000 1.143 82 Y CA 1.068 59.103 58.100 -0.108 0.000 1.257 82 Y CB -0.351 37.968 38.460 -0.235 0.000 0.984 82 Y HN 0.330 nan 8.280 nan 0.000 0.550 83 D N -1.057 119.455 120.400 0.186 0.000 2.269 83 D HA -0.092 4.550 4.640 0.004 0.000 0.220 83 D C 2.048 178.375 176.300 0.044 0.000 0.962 83 D CA 0.798 54.865 54.000 0.112 0.000 0.884 83 D CB -0.135 40.699 40.800 0.056 0.000 1.023 83 D HN -0.005 nan 8.370 nan 0.000 0.484 84 V N -0.005 119.868 119.914 -0.069 0.000 2.469 84 V HA -0.155 3.967 4.120 0.004 0.000 0.251 84 V C 0.854 176.686 176.094 -0.437 0.000 1.064 84 V CA 1.254 63.353 62.300 -0.334 0.000 1.066 84 V CB -0.537 30.926 31.823 -0.599 0.000 0.667 84 V HN 0.232 nan 8.190 nan 0.000 0.461 85 F N 0.065 120.143 119.950 0.213 0.000 2.855 85 F HA 0.270 4.800 4.527 0.004 0.000 0.317 85 F C 1.663 177.630 175.800 0.278 0.000 1.169 85 F CA -0.849 57.269 58.000 0.197 0.000 1.299 85 F CB -0.344 38.752 39.000 0.160 0.000 0.962 85 F HN 0.119 nan 8.300 nan 0.000 0.506 86 K N 0.129 120.749 120.400 0.367 0.000 2.211 86 K HA -0.173 4.150 4.320 0.004 0.000 0.204 86 K C 1.004 177.760 176.600 0.261 0.000 1.047 86 K CA 1.773 58.271 56.287 0.351 0.000 0.935 86 K CB -0.278 32.357 32.500 0.224 0.000 0.728 86 K HN 0.355 nan 8.250 nan 0.000 0.452 87 E N 0.483 120.799 120.200 0.193 0.000 2.268 87 E HA -0.139 4.214 4.350 0.004 0.000 0.195 87 E C 1.749 178.421 176.600 0.120 0.000 0.995 87 E CA 0.750 57.232 56.400 0.137 0.000 0.836 87 E CB 0.005 29.771 29.700 0.109 0.000 0.763 87 E HN 0.278 nan 8.360 nan 0.000 0.491 88 L N -0.855 120.432 121.223 0.106 0.000 2.269 88 L HA 0.096 4.439 4.340 0.004 0.000 0.200 88 L C 1.656 178.520 176.870 -0.010 0.000 1.069 88 L CA 1.184 56.012 54.840 -0.021 0.000 0.804 88 L CB -0.185 41.758 42.059 -0.193 0.000 0.987 88 L HN -0.083 nan 8.230 nan 0.000 0.468 89 F N 0.648 120.708 119.950 0.184 0.000 2.146 89 F HA -0.147 4.382 4.527 0.003 0.000 0.298 89 F C 2.298 178.219 175.800 0.201 0.000 1.096 89 F CA 1.428 59.555 58.000 0.211 0.000 1.275 89 F CB -0.795 38.390 39.000 0.309 0.000 1.008 89 F HN 0.151 nan 8.300 nan 0.000 0.480 90 D N 0.533 121.156 120.400 0.372 0.000 2.092 90 D HA -0.156 4.486 4.640 0.004 0.000 0.193 90 D C -0.357 176.071 176.300 0.215 0.000 0.994 90 D CA 1.881 56.048 54.000 0.278 0.000 0.828 90 D CB -1.903 39.024 40.800 0.213 0.000 0.963 90 D HN 0.212 nan 8.370 nan 0.000 0.450 91 P HA -0.053 nan 4.420 nan 0.000 0.218 91 P C 1.938 179.321 177.300 0.139 0.000 1.149 91 P CA 0.803 63.984 63.100 0.135 0.000 0.817 91 P CB 0.051 31.816 31.700 0.108 0.000 0.785 92 I N -0.560 120.102 120.570 0.154 0.000 2.353 92 I HA -0.169 4.003 4.170 0.004 0.000 0.248 92 I C 2.572 178.741 176.117 0.088 0.000 1.119 92 I CA 1.135 62.506 61.300 0.120 0.000 1.417 92 I CB -0.426 37.665 38.000 0.152 0.000 1.078 92 I HN -0.180 nan 8.210 nan 0.000 0.421 93 I N 0.541 121.233 120.570 0.203 0.000 2.315 93 I HA -0.270 3.902 4.170 0.004 0.000 0.248 93 I C 2.551 178.817 176.117 0.248 0.000 1.117 93 I CA 1.274 62.730 61.300 0.261 0.000 1.404 93 I CB -0.312 37.854 38.000 0.277 0.000 1.071 93 I HN 0.287 nan 8.210 nan 0.000 0.419 94 E N 1.064 121.385 120.200 0.202 0.000 2.047 94 E HA -0.294 4.059 4.350 0.004 0.000 0.191 94 E C 1.796 178.474 176.600 0.130 0.000 0.987 94 E CA 1.661 58.170 56.400 0.181 0.000 0.799 94 E CB 0.056 29.840 29.700 0.141 0.000 0.752 94 E HN 0.321 nan 8.360 nan 0.000 0.449 95 D N -0.153 120.300 120.400 0.087 0.000 2.123 95 D HA -0.148 4.494 4.640 0.004 0.000 0.200 95 D C 2.083 178.370 176.300 -0.021 0.000 0.976 95 D CA 0.924 54.970 54.000 0.076 0.000 0.831 95 D CB -0.043 40.848 40.800 0.152 0.000 0.974 95 D HN -0.025 nan 8.370 nan 0.000 0.469 96 R N -0.437 119.917 120.500 -0.242 0.000 2.189 96 R HA -0.003 4.340 4.340 0.004 0.000 0.218 96 R C 0.622 176.637 176.300 -0.475 0.000 1.074 96 R CA 1.137 56.957 56.100 -0.468 0.000 0.991 96 R CB -0.238 29.635 30.300 -0.712 0.000 0.883 96 R HN 0.241 nan 8.270 nan 0.000 0.457 97 H N -0.732 118.335 119.070 -0.004 0.000 2.502 97 H HA 0.284 4.842 4.556 0.004 0.000 0.268 97 H C 0.037 175.425 175.328 0.099 0.000 1.177 97 H CA 0.121 56.185 56.048 0.028 0.000 0.961 97 H CB 0.247 29.994 29.762 -0.025 0.000 1.737 97 H HN 0.364 nan 8.280 nan 0.000 0.569 98 G N 0.975 109.858 108.800 0.137 0.000 2.372 98 G HA2 -0.229 3.733 3.960 0.004 0.000 0.290 98 G HA3 -0.229 3.733 3.960 0.004 0.000 0.290 98 G C 1.229 176.227 174.900 0.164 0.000 0.965 98 G CA 0.701 45.886 45.100 0.141 0.000 1.263 98 G HN 0.905 nan 8.290 nan 0.000 0.498 99 G N -1.127 107.765 108.800 0.153 0.000 2.148 99 G HA2 -0.244 3.719 3.960 0.004 0.000 0.254 99 G HA3 -0.244 3.719 3.960 0.004 0.000 0.254 99 G C 0.479 175.475 174.900 0.160 0.000 0.981 99 G CA 0.739 45.919 45.100 0.134 0.000 0.670 99 G HN 1.941 nan 8.290 nan 0.000 0.528 100 Y N 1.984 122.340 120.300 0.092 0.000 2.677 100 Y HA 0.422 4.974 4.550 0.004 0.000 0.335 100 Y C 0.999 176.951 175.900 0.088 0.000 1.162 100 Y CA 0.503 58.647 58.100 0.073 0.000 1.483 100 Y CB 0.304 38.797 38.460 0.055 0.000 1.209 100 Y HN 0.276 nan 8.280 nan 0.000 0.528 101 K N 7.135 127.401 120.400 -0.224 0.000 2.090 101 K HA 0.262 4.584 4.320 0.004 0.000 0.249 101 K C -1.732 174.815 176.600 -0.090 0.000 0.995 101 K CA -1.711 54.510 56.287 -0.110 0.000 0.914 101 K CB 0.829 33.267 32.500 -0.103 0.000 1.057 101 K HN 0.332 nan 8.250 nan 0.000 0.462 102 P HA -0.162 nan 4.420 nan 0.000 0.221 102 P C 0.569 177.666 177.300 -0.338 0.000 1.145 102 P CA 1.272 64.311 63.100 -0.101 0.000 0.795 102 P CB 0.178 31.840 31.700 -0.063 0.000 0.775 103 T N -6.401 108.022 114.554 -0.218 0.000 3.040 103 T HA 0.101 4.454 4.350 0.004 0.000 0.250 103 T C 0.579 175.173 174.700 -0.177 0.000 1.058 103 T CA -0.259 61.714 62.100 -0.210 0.000 0.988 103 T CB -0.411 68.375 68.868 -0.137 0.000 0.993 103 T HN -0.103 nan 8.240 nan 0.000 0.519 104 D N 2.231 122.487 120.400 -0.240 0.000 2.368 104 D HA 0.325 4.967 4.640 0.004 0.000 0.240 104 D C 0.212 176.483 176.300 -0.049 0.000 1.169 104 D CA 0.173 53.996 54.000 -0.295 0.000 0.906 104 D CB 0.755 41.089 40.800 -0.776 0.000 1.187 104 D HN 0.483 nan 8.370 nan 0.000 0.435 105 E N -0.285 119.927 120.200 0.020 0.000 2.244 105 E HA 0.253 4.605 4.350 0.004 0.000 0.266 105 E C -0.532 176.190 176.600 0.204 0.000 0.914 105 E CA -0.736 55.740 56.400 0.127 0.000 0.794 105 E CB 2.303 32.030 29.700 0.046 0.000 1.210 105 E HN 0.375 nan 8.360 nan 0.000 0.414 106 H N 2.102 121.212 119.070 0.067 0.000 2.469 106 H HA 0.289 4.848 4.556 0.004 0.000 0.342 106 H C -1.109 174.233 175.328 0.024 0.000 1.115 106 H CA -0.759 55.295 56.048 0.010 0.000 1.204 106 H CB 1.064 30.750 29.762 -0.126 0.000 1.492 106 H HN 0.193 nan 8.280 nan 0.000 0.499 107 K N 3.710 123.782 120.400 -0.547 0.000 2.206 107 K HA 0.265 4.587 4.320 0.004 0.000 0.264 107 K C -0.485 175.964 176.600 -0.251 0.000 0.967 107 K CA -0.681 55.460 56.287 -0.242 0.000 0.844 107 K CB 1.815 34.233 32.500 -0.137 0.000 1.099 107 K HN 0.575 nan 8.250 nan 0.000 0.441 108 T N 1.581 116.186 114.554 0.085 0.000 2.867 108 T HA 0.309 4.661 4.350 0.004 0.000 0.282 108 T C -0.758 174.036 174.700 0.156 0.000 1.000 108 T CA -0.484 61.743 62.100 0.213 0.000 1.042 108 T CB 0.995 70.051 68.868 0.313 0.000 0.973 108 T HN 0.370 nan 8.240 nan 0.000 0.465 109 D N 2.463 122.981 120.400 0.198 0.000 2.452 109 D HA 0.201 4.844 4.640 0.004 0.000 0.226 109 D C -0.595 175.850 176.300 0.241 0.000 1.366 109 D CA -0.443 53.662 54.000 0.174 0.000 0.986 109 D CB 0.639 41.525 40.800 0.144 0.000 1.420 109 D HN 0.364 nan 8.370 nan 0.000 0.583 110 L N 2.984 124.316 121.223 0.183 0.000 3.094 110 L HA 0.326 4.669 4.340 0.004 0.000 0.254 110 L C 0.404 177.304 176.870 0.051 0.000 1.298 110 L CA -0.384 54.545 54.840 0.148 0.000 1.050 110 L CB 0.042 42.155 42.059 0.089 0.000 1.420 110 L HN 0.156 nan 8.230 nan 0.000 0.548 111 N N 1.725 120.489 118.700 0.106 0.000 2.500 111 N HA 0.202 4.944 4.740 0.004 0.000 0.236 111 N C -1.429 174.158 175.510 0.128 0.000 1.022 111 N CA -2.181 50.911 53.050 0.070 0.000 0.935 111 N CB 1.360 39.890 38.487 0.070 0.000 1.147 111 N HN -0.074 nan 8.380 nan 0.000 0.512 112 P HA -0.101 nan 4.420 nan 0.000 0.221 112 P C 0.004 177.413 177.300 0.182 0.000 1.145 112 P CA 0.980 64.170 63.100 0.150 0.000 0.795 112 P CB 0.489 32.176 31.700 -0.022 0.000 0.775 113 D N -0.481 119.984 120.400 0.108 0.000 2.371 113 D HA -0.052 4.591 4.640 0.004 0.000 0.221 113 D C 1.184 177.539 176.300 0.092 0.000 0.986 113 D CA 0.557 54.609 54.000 0.087 0.000 0.899 113 D CB -0.443 40.389 40.800 0.054 0.000 0.902 113 D HN 0.198 nan 8.370 nan 0.000 0.530 114 N N 0.285 119.057 118.700 0.120 0.000 2.336 114 N HA 0.008 4.750 4.740 0.004 0.000 0.189 114 N C 0.392 175.961 175.510 0.098 0.000 1.113 114 N CA -0.072 53.038 53.050 0.101 0.000 0.858 114 N CB 0.903 39.453 38.487 0.105 0.000 0.970 114 N HN 0.221 nan 8.380 nan 0.000 0.471 115 L N 1.872 123.171 121.223 0.127 0.000 2.281 115 L HA 0.130 4.472 4.340 0.004 0.000 0.285 115 L C 1.148 178.053 176.870 0.057 0.000 1.074 115 L CA 0.114 55.003 54.840 0.081 0.000 0.817 115 L CB 1.115 43.251 42.059 0.127 0.000 1.168 115 L HN 0.079 nan 8.230 nan 0.000 0.434 116 Q N 3.486 123.302 119.800 0.027 0.000 1.809 116 Q HA -0.051 4.291 4.340 0.004 0.000 0.269 116 Q C 1.009 177.023 176.000 0.023 0.000 0.984 116 Q CA 1.721 57.538 55.803 0.023 0.000 0.885 116 Q CB -0.048 28.696 28.738 0.011 0.000 0.933 116 Q HN 0.920 nan 8.270 nan 0.000 0.422 117 G N -2.242 106.564 108.800 0.010 0.000 3.022 117 G HA2 0.387 4.350 3.960 0.004 0.000 0.157 117 G HA3 0.387 4.350 3.960 0.004 0.000 0.157 117 G C 0.417 175.326 174.900 0.015 0.000 1.468 117 G CA 0.216 45.324 45.100 0.013 0.000 1.058 117 G HN 0.622 nan 8.290 nan 0.000 0.581 118 G N -0.376 108.429 108.800 0.009 0.000 2.176 118 G HA2 -0.252 3.710 3.960 0.004 0.000 0.232 118 G HA3 -0.252 3.710 3.960 0.004 0.000 0.232 118 G C 0.767 175.685 174.900 0.030 0.000 0.986 118 G CA 1.187 46.294 45.100 0.012 0.000 0.643 118 G HN 0.994 nan 8.290 nan 0.000 0.522 119 D N 1.042 121.463 120.400 0.035 0.000 2.339 119 D HA 0.168 4.810 4.640 0.004 0.000 0.217 119 D C 0.975 177.296 176.300 0.035 0.000 1.050 119 D CA 0.922 54.947 54.000 0.041 0.000 0.856 119 D CB -0.003 40.822 40.800 0.043 0.000 0.922 119 D HN 0.442 nan 8.370 nan 0.000 0.518 120 D N 0.288 120.705 120.400 0.029 0.000 2.692 120 D HA 0.051 4.694 4.640 0.004 0.000 0.290 120 D C 0.179 176.495 176.300 0.027 0.000 1.455 120 D CA -0.477 53.540 54.000 0.028 0.000 0.796 120 D CB -0.592 40.221 40.800 0.022 0.000 1.131 120 D HN 0.135 nan 8.370 nan 0.000 0.467 121 L N 1.147 122.388 121.223 0.029 0.000 2.540 121 L HA 0.034 4.377 4.340 0.004 0.000 0.276 121 L C 0.869 177.771 176.870 0.054 0.000 1.212 121 L CA 0.183 55.041 54.840 0.030 0.000 0.893 121 L CB 0.334 42.413 42.059 0.033 0.000 1.138 121 L HN 0.000 nan 8.230 nan 0.000 0.491 122 D N 6.585 127.022 120.400 0.062 0.000 2.402 122 D HA -0.012 4.630 4.640 0.004 0.000 0.268 122 D C -1.207 175.193 176.300 0.167 0.000 1.294 122 D CA -1.375 52.696 54.000 0.118 0.000 0.945 122 D CB 1.129 42.015 40.800 0.143 0.000 1.112 122 D HN 0.311 nan 8.370 nan 0.000 0.517 123 P HA -0.149 nan 4.420 nan 0.000 0.223 123 P C 0.853 178.202 177.300 0.082 0.000 1.144 123 P CA 0.621 63.776 63.100 0.091 0.000 0.783 123 P CB 0.415 32.151 31.700 0.059 0.000 0.771 124 N N -1.213 117.553 118.700 0.109 0.000 2.381 124 N HA -0.115 4.627 4.740 0.004 0.000 0.182 124 N C 1.171 176.565 175.510 -0.194 0.000 1.025 124 N CA 1.102 54.132 53.050 -0.034 0.000 0.888 124 N CB -0.121 38.345 38.487 -0.036 0.000 0.965 124 N HN 0.341 nan 8.380 nan 0.000 0.438 125 Y N -0.449 119.870 120.300 0.031 0.000 2.589 125 Y HA 0.246 4.798 4.550 0.004 0.000 0.271 125 Y C 0.686 176.617 175.900 0.052 0.000 1.107 125 Y CA -0.125 57.999 58.100 0.041 0.000 1.273 125 Y CB 0.436 38.919 38.460 0.038 0.000 1.266 125 Y HN -0.289 nan 8.280 nan 0.000 0.504 126 V N 3.152 123.191 119.914 0.208 0.000 2.320 126 V HA 0.076 4.198 4.120 0.004 0.000 0.265 126 V C 0.858 177.015 176.094 0.105 0.000 1.048 126 V CA -0.053 62.333 62.300 0.143 0.000 0.865 126 V CB 0.560 32.452 31.823 0.115 0.000 1.043 126 V HN 0.343 nan 8.190 nan 0.000 0.474 127 L N 3.293 124.578 121.223 0.104 0.000 2.131 127 L HA 0.085 4.428 4.340 0.004 0.000 0.206 127 L C 1.038 177.938 176.870 0.050 0.000 1.087 127 L CA 0.923 55.800 54.840 0.062 0.000 0.767 127 L CB -0.171 41.917 42.059 0.049 0.000 0.917 127 L HN 0.816 nan 8.230 nan 0.000 0.441 128 S N -2.402 113.352 115.700 0.091 0.000 2.615 128 S HA 0.648 5.120 4.470 0.004 0.000 0.269 128 S C -0.784 173.883 174.600 0.111 0.000 1.161 128 S CA -0.837 57.410 58.200 0.078 0.000 0.817 128 S CB 2.284 65.500 63.200 0.026 0.000 1.131 128 S HN -0.052 nan 8.310 nan 0.000 0.467 129 S N 0.543 116.295 115.700 0.088 0.000 2.540 129 S HA 0.882 5.354 4.470 0.004 0.000 0.275 129 S C -0.999 173.638 174.600 0.062 0.000 1.123 129 S CA -1.089 57.154 58.200 0.072 0.000 0.907 129 S CB 1.646 64.881 63.200 0.058 0.000 1.081 129 S HN 0.975 nan 8.310 nan 0.000 0.476 130 R N -0.348 120.172 120.500 0.033 0.000 2.710 130 R HA 0.839 5.182 4.340 0.004 0.000 0.270 130 R C -2.163 174.099 176.300 -0.065 0.000 1.021 130 R CA -0.971 55.133 56.100 0.007 0.000 0.889 130 R CB 1.073 31.383 30.300 0.015 0.000 1.243 130 R HN 0.350 nan 8.270 nan 0.000 0.464 131 V N 1.637 121.479 119.914 -0.120 0.000 2.623 131 V HA 0.591 4.713 4.120 0.004 0.000 0.304 131 V C -0.976 174.937 176.094 -0.302 0.000 1.054 131 V CA -0.782 61.331 62.300 -0.312 0.000 0.882 131 V CB 1.629 33.109 31.823 -0.572 0.000 1.002 131 V HN 0.934 nan 8.190 nan 0.000 0.424 132 R N 2.156 122.518 120.500 -0.230 0.000 2.795 132 R HA 0.950 5.292 4.340 0.004 0.000 0.275 132 R C -0.707 175.598 176.300 0.009 0.000 0.981 132 R CA -0.431 55.625 56.100 -0.074 0.000 0.917 132 R CB 2.126 32.353 30.300 -0.122 0.000 1.202 132 R HN 0.611 nan 8.270 nan 0.000 0.469 133 T N -0.714 113.903 114.554 0.105 0.000 2.711 133 T HA 0.783 5.135 4.350 0.004 0.000 0.302 133 T C -1.327 173.354 174.700 -0.031 0.000 1.373 133 T CA -0.331 61.816 62.100 0.079 0.000 1.000 133 T CB 1.423 70.430 68.868 0.233 0.000 1.483 133 T HN 0.983 nan 8.240 nan 0.000 0.499 134 G N 1.028 109.776 108.800 -0.086 0.000 2.574 134 G HA2 0.761 4.724 3.960 0.004 0.000 0.299 134 G HA3 0.761 4.724 3.960 0.004 0.000 0.299 134 G C -1.717 173.030 174.900 -0.256 0.000 1.298 134 G CA -0.616 44.404 45.100 -0.132 0.000 0.952 134 G HN 0.604 nan 8.290 nan 0.000 0.477 135 R N -0.287 120.046 120.500 -0.280 0.000 2.668 135 R HA 0.662 5.004 4.340 0.004 0.000 0.272 135 R C -1.176 175.023 176.300 -0.169 0.000 1.019 135 R CA -0.732 55.105 56.100 -0.438 0.000 0.894 135 R CB 2.070 31.748 30.300 -1.035 0.000 1.228 135 R HN 0.535 nan 8.270 nan 0.000 0.460 136 S N 2.004 117.669 115.700 -0.058 0.000 2.503 136 S HA 0.563 5.035 4.470 0.004 0.000 0.301 136 S C -0.007 174.841 174.600 0.413 0.000 1.087 136 S CA -0.799 57.471 58.200 0.117 0.000 1.042 136 S CB 1.452 64.632 63.200 -0.033 0.000 1.043 136 S HN 0.306 nan 8.310 nan 0.000 0.489 137 I N 2.736 123.694 120.570 0.647 0.000 2.325 137 I HA 0.305 4.477 4.170 0.004 0.000 0.291 137 I C 0.819 177.243 176.117 0.511 0.000 1.019 137 I CA -0.416 61.186 61.300 0.504 0.000 1.302 137 I CB 0.536 38.681 38.000 0.242 0.000 1.401 137 I HN 0.663 nan 8.210 nan 0.000 0.485 138 R N 4.114 124.851 120.500 0.395 0.000 2.640 138 R HA 0.286 4.628 4.340 0.004 0.000 0.270 138 R C 1.086 177.484 176.300 0.165 0.000 1.024 138 R CA 1.273 57.534 56.100 0.268 0.000 1.085 138 R CB 0.349 30.775 30.300 0.210 0.000 0.963 138 R HN 0.948 nan 8.270 nan 0.000 0.426 139 G N 2.567 111.389 108.800 0.037 0.000 2.213 139 G HA2 -0.256 3.706 3.960 0.004 0.000 0.236 139 G HA3 -0.256 3.706 3.960 0.004 0.000 0.236 139 G C -0.282 174.363 174.900 -0.425 0.000 0.991 139 G CA -0.016 44.953 45.100 -0.219 0.000 0.629 139 G HN 0.501 nan 8.290 nan 0.000 0.517 140 F N 0.762 120.792 119.950 0.134 0.000 2.508 140 F HA 0.639 5.170 4.527 0.005 0.000 0.325 140 F C 1.167 177.084 175.800 0.196 0.000 1.090 140 F CA -1.044 57.025 58.000 0.115 0.000 0.945 140 F CB 1.448 40.444 39.000 -0.007 0.000 1.156 140 F HN 0.131 nan 8.300 nan 0.000 0.463 141 C N 3.056 122.557 119.300 0.335 0.000 2.657 141 C HA 0.358 4.821 4.460 0.004 0.000 0.404 141 C C 0.708 175.890 174.990 0.319 0.000 1.291 141 C CA -0.895 58.278 59.018 0.258 0.000 2.218 141 C CB -0.188 27.692 27.740 0.233 0.000 2.687 141 C HN 0.542 nan 8.230 nan 0.000 0.634 142 L N 2.988 124.287 121.223 0.126 0.000 2.472 142 L HA 0.172 4.514 4.340 0.004 0.000 0.260 142 L C -1.246 175.688 176.870 0.105 0.000 1.209 142 L CA -1.117 53.732 54.840 0.014 0.000 0.817 142 L CB -0.064 41.917 42.059 -0.130 0.000 1.106 142 L HN 0.431 nan 8.230 nan 0.000 0.479 143 P HA -0.138 nan 4.420 nan 0.000 0.217 143 P C -1.501 175.869 177.300 0.116 0.000 1.151 143 P CA 1.502 64.676 63.100 0.124 0.000 0.849 143 P CB -0.651 31.116 31.700 0.111 0.000 0.787 144 P HA -0.152 nan 4.420 nan 0.000 0.220 144 P C 1.279 178.711 177.300 0.220 0.000 1.148 144 P CA 1.622 64.796 63.100 0.122 0.000 0.803 144 P CB -0.170 31.607 31.700 0.129 0.000 0.782 145 H N -1.613 117.506 119.070 0.082 0.000 2.927 145 H HA 0.131 4.688 4.556 0.003 0.000 0.255 145 H C 0.299 175.701 175.328 0.125 0.000 0.974 145 H CA -0.383 55.748 56.048 0.139 0.000 1.199 145 H CB -0.537 29.288 29.762 0.106 0.000 1.447 145 H HN 0.068 nan 8.280 nan 0.000 0.467 146 C N 2.604 121.974 119.300 0.117 0.000 2.550 146 C HA 0.407 4.870 4.460 0.004 0.000 0.406 146 C C 1.303 176.305 174.990 0.020 0.000 1.366 146 C CA -0.204 58.856 59.018 0.070 0.000 1.712 146 C CB -0.584 27.237 27.740 0.135 0.000 2.613 146 C HN 0.654 nan 8.230 nan 0.000 0.608 147 S N 3.399 119.102 115.700 0.005 0.000 2.681 147 S HA 0.412 4.884 4.470 0.004 0.000 0.270 147 S C 1.053 175.667 174.600 0.023 0.000 1.209 147 S CA -0.632 57.573 58.200 0.008 0.000 0.988 147 S CB 0.657 63.855 63.200 -0.002 0.000 1.006 147 S HN 0.868 nan 8.310 nan 0.000 0.558 148 R N 0.169 120.682 120.500 0.023 0.000 2.081 148 R HA -0.039 4.303 4.340 0.004 0.000 0.235 148 R C 2.477 178.779 176.300 0.003 0.000 1.131 148 R CA 1.445 57.553 56.100 0.014 0.000 0.960 148 R CB -1.198 29.114 30.300 0.020 0.000 0.856 148 R HN 0.870 nan 8.270 nan 0.000 0.436 149 G N 0.978 109.788 108.800 0.016 0.000 2.418 149 G HA2 -0.269 3.693 3.960 0.004 0.000 0.217 149 G HA3 -0.269 3.693 3.960 0.004 0.000 0.217 149 G C 1.117 176.033 174.900 0.027 0.000 1.158 149 G CA 0.613 45.726 45.100 0.021 0.000 0.771 149 G HN 0.344 nan 8.290 nan 0.000 0.545 150 E N -0.247 119.987 120.200 0.057 0.000 2.077 150 E HA -0.096 4.256 4.350 0.004 0.000 0.193 150 E C 2.546 179.061 176.600 -0.142 0.000 0.989 150 E CA 0.554 57.008 56.400 0.091 0.000 0.800 150 E CB -0.122 29.693 29.700 0.192 0.000 0.746 150 E HN 0.332 nan 8.360 nan 0.000 0.452 151 R N 1.002 121.443 120.500 -0.099 0.000 2.081 151 R HA -0.126 4.216 4.340 0.004 0.000 0.235 151 R C 2.271 178.462 176.300 -0.182 0.000 1.131 151 R CA 1.405 57.418 56.100 -0.145 0.000 0.960 151 R CB 0.039 30.302 30.300 -0.062 0.000 0.856 151 R HN 0.023 nan 8.270 nan 0.000 0.436 152 R N -0.397 120.026 120.500 -0.127 0.000 2.092 152 R HA -0.036 4.306 4.340 0.004 0.000 0.231 152 R C 2.279 178.474 176.300 -0.174 0.000 1.119 152 R CA 1.229 57.258 56.100 -0.118 0.000 0.970 152 R CB -0.230 30.032 30.300 -0.065 0.000 0.864 152 R HN 0.239 nan 8.270 nan 0.000 0.440 153 A N 1.128 123.823 122.820 -0.209 0.000 1.930 153 A HA -0.122 4.200 4.320 0.004 0.000 0.217 153 A C 2.113 179.395 177.584 -0.502 0.000 1.175 153 A CA 1.137 53.015 52.037 -0.265 0.000 0.627 153 A CB -0.422 18.498 19.000 -0.134 0.000 0.815 153 A HN 0.173 nan 8.150 nan 0.000 0.443 154 I N -0.640 119.520 120.570 -0.683 0.000 2.252 154 I HA -0.247 3.926 4.170 0.004 0.000 0.245 154 I C 2.593 178.456 176.117 -0.423 0.000 1.102 154 I CA 1.767 62.624 61.300 -0.738 0.000 1.385 154 I CB -0.348 37.180 38.000 -0.785 0.000 1.064 154 I HN 0.555 nan 8.210 nan 0.000 0.414 155 E N 1.714 121.740 120.200 -0.290 0.000 2.077 155 E HA -0.310 4.043 4.350 0.004 0.000 0.193 155 E C 2.233 178.695 176.600 -0.230 0.000 0.989 155 E CA 1.536 57.819 56.400 -0.194 0.000 0.800 155 E CB -0.000 29.635 29.700 -0.108 0.000 0.746 155 E HN 0.349 nan 8.360 nan 0.000 0.452 156 K N 0.230 120.500 120.400 -0.217 0.000 2.026 156 K HA -0.193 4.129 4.320 0.004 0.000 0.208 156 K C 2.310 178.790 176.600 -0.200 0.000 1.048 156 K CA 1.253 57.427 56.287 -0.188 0.000 0.929 156 K CB -0.211 32.202 32.500 -0.145 0.000 0.713 156 K HN 0.140 nan 8.250 nan 0.000 0.439 157 L N 1.093 122.152 121.223 -0.273 0.000 2.012 157 L HA -0.121 4.221 4.340 0.004 0.000 0.210 157 L C 2.345 179.155 176.870 -0.100 0.000 1.073 157 L CA 2.166 56.827 54.840 -0.299 0.000 0.748 157 L CB -0.787 40.886 42.059 -0.643 0.000 0.891 157 L HN 0.317 nan 8.230 nan 0.000 0.431 158 A N -1.499 121.256 122.820 -0.110 0.000 1.902 158 A HA -0.147 4.175 4.320 0.004 0.000 0.217 158 A C 2.263 179.774 177.584 -0.121 0.000 1.181 158 A CA 1.947 54.016 52.037 0.054 0.000 0.623 158 A CB -1.038 17.964 19.000 0.003 0.000 0.818 158 A HN 0.287 nan 8.150 nan 0.000 0.443 159 V N 1.264 121.026 119.914 -0.253 0.000 2.358 159 V HA -0.274 3.848 4.120 0.004 0.000 0.246 159 V C 2.535 178.498 176.094 -0.218 0.000 1.047 159 V CA 2.251 64.335 62.300 -0.361 0.000 1.035 159 V CB -0.981 30.525 31.823 -0.528 0.000 0.658 159 V HN 0.909 nan 8.190 nan 0.000 0.452 160 E N 1.132 121.248 120.200 -0.140 0.000 2.208 160 E HA -0.107 4.246 4.350 0.004 0.000 0.193 160 E C 2.071 178.624 176.600 -0.079 0.000 0.988 160 E CA 1.243 57.591 56.400 -0.086 0.000 0.828 160 E CB -0.313 29.355 29.700 -0.054 0.000 0.763 160 E HN 0.522 nan 8.360 nan 0.000 0.478 161 A N 1.842 124.616 122.820 -0.077 0.000 1.874 161 A HA 0.020 4.343 4.320 0.004 0.000 0.214 161 A C 2.263 179.696 177.584 -0.252 0.000 1.189 161 A CA 0.680 52.636 52.037 -0.134 0.000 0.615 161 A CB -0.586 18.318 19.000 -0.160 0.000 0.830 161 A HN 0.218 nan 8.150 nan 0.000 0.443 162 L N -0.008 120.999 121.223 -0.360 0.000 2.131 162 L HA -0.140 4.202 4.340 0.004 0.000 0.210 162 L C 2.514 179.196 176.870 -0.313 0.000 1.092 162 L CA 1.320 55.788 54.840 -0.620 0.000 0.759 162 L CB -0.290 41.107 42.059 -1.104 0.000 0.903 162 L HN 0.285 nan 8.230 nan 0.000 0.435 163 S N -1.084 114.534 115.700 -0.137 0.000 2.515 163 S HA -0.081 4.391 4.470 0.004 0.000 0.231 163 S C 1.970 176.577 174.600 0.012 0.000 0.987 163 S CA 0.881 59.093 58.200 0.021 0.000 0.936 163 S CB 0.003 63.207 63.200 0.007 0.000 0.766 163 S HN 0.351 nan 8.310 nan 0.000 0.528 164 S N 1.022 116.693 115.700 -0.048 0.000 2.528 164 S HA 0.264 4.737 4.470 0.004 0.000 0.219 164 S C 0.550 175.131 174.600 -0.032 0.000 0.985 164 S CA -0.020 58.156 58.200 -0.039 0.000 0.914 164 S CB -0.063 63.099 63.200 -0.064 0.000 0.776 164 S HN 0.397 nan 8.310 nan 0.000 0.526 165 L N 2.305 123.512 121.223 -0.028 0.000 2.416 165 L HA 0.296 4.639 4.340 0.004 0.000 0.272 165 L C 0.251 177.158 176.870 0.061 0.000 1.161 165 L CA -0.005 54.834 54.840 -0.000 0.000 0.845 165 L CB 0.276 42.344 42.059 0.014 0.000 1.119 165 L HN 0.108 nan 8.230 nan 0.000 0.464 166 D N 0.300 120.716 120.400 0.028 0.000 2.654 166 D HA 0.567 5.210 4.640 0.004 0.000 0.255 166 D C 0.504 176.820 176.300 0.028 0.000 1.101 166 D CA 0.637 54.657 54.000 0.034 0.000 1.116 166 D CB 1.889 42.696 40.800 0.011 0.000 1.348 166 D HN 0.606 nan 8.370 nan 0.000 0.609 167 G N 1.033 109.848 108.800 0.025 0.000 2.651 167 G HA2 -0.416 3.547 3.960 0.004 0.000 0.315 167 G HA3 -0.416 3.547 3.960 0.004 0.000 0.315 167 G C 0.956 175.873 174.900 0.028 0.000 1.258 167 G CA 1.109 46.220 45.100 0.018 0.000 1.002 167 G HN 0.614 nan 8.290 nan 0.000 0.551 168 D N 0.312 120.719 120.400 0.013 0.000 2.221 168 D HA 0.016 4.658 4.640 0.004 0.000 0.204 168 D C 2.248 178.570 176.300 0.037 0.000 0.982 168 D CA 1.442 55.454 54.000 0.018 0.000 0.857 168 D CB -0.169 40.628 40.800 -0.005 0.000 0.934 168 D HN 0.364 nan 8.370 nan 0.000 0.475 169 L N -0.170 121.076 121.223 0.038 0.000 2.741 169 L HA 0.416 4.758 4.340 0.004 0.000 0.237 169 L C 0.580 177.617 176.870 0.277 0.000 1.178 169 L CA -0.566 54.346 54.840 0.120 0.000 0.973 169 L CB 0.114 42.167 42.059 -0.011 0.000 1.255 169 L HN -0.013 nan 8.230 nan 0.000 0.498 170 A N 0.092 123.017 122.820 0.175 0.000 2.388 170 A HA 0.648 4.970 4.320 0.004 0.000 0.257 170 A C 0.527 178.188 177.584 0.128 0.000 1.095 170 A CA 0.538 52.692 52.037 0.194 0.000 0.791 170 A CB 0.491 19.552 19.000 0.103 0.000 1.029 170 A HN 0.331 nan 8.150 nan 0.000 0.489 171 G N 0.850 109.727 108.800 0.129 0.000 2.677 171 G HA2 0.670 4.632 3.960 0.004 0.000 0.283 171 G HA3 0.670 4.632 3.960 0.004 0.000 0.283 171 G C -0.889 173.860 174.900 -0.252 0.000 1.221 171 G CA -0.308 44.614 45.100 -0.298 0.000 0.851 171 G HN 1.230 nan 8.290 nan 0.000 0.504 172 R N -1.838 118.275 120.500 -0.646 0.000 2.774 172 R HA 0.708 5.051 4.340 0.004 0.000 0.272 172 R C -1.924 174.163 176.300 -0.354 0.000 1.000 172 R CA -0.941 54.936 56.100 -0.372 0.000 0.906 172 R CB 1.826 31.865 30.300 -0.435 0.000 1.227 172 R HN 0.576 nan 8.270 nan 0.000 0.468 173 Y N 1.197 121.410 120.300 -0.146 0.000 2.420 173 Y HA 0.525 5.077 4.550 0.004 0.000 0.334 173 Y C -1.579 174.223 175.900 -0.163 0.000 1.094 173 Y CA -1.155 56.996 58.100 0.084 0.000 1.126 173 Y CB 1.658 40.262 38.460 0.241 0.000 1.217 173 Y HN 0.584 nan 8.280 nan 0.000 0.462 174 Y N 3.655 123.525 120.300 -0.717 0.000 2.329 174 Y HA 0.657 5.209 4.550 0.004 0.000 0.328 174 Y C -0.105 175.299 175.900 -0.827 0.000 0.992 174 Y CA -1.125 56.645 58.100 -0.550 0.000 1.151 174 Y CB 1.341 39.631 38.460 -0.284 0.000 1.150 174 Y HN 0.801 nan 8.280 nan 0.000 0.450 175 A N 3.978 126.551 122.820 -0.411 0.000 2.366 175 A HA 0.336 4.659 4.320 0.004 0.000 0.272 175 A C 1.055 178.537 177.584 -0.169 0.000 1.135 175 A CA -0.372 51.520 52.037 -0.241 0.000 0.804 175 A CB 0.432 19.433 19.000 0.001 0.000 1.064 175 A HN 1.059 nan 8.150 nan 0.000 0.499 176 L N 2.074 123.173 121.223 -0.206 0.000 2.043 176 L HA -0.241 4.101 4.340 0.004 0.000 0.212 176 L C 2.686 179.482 176.870 -0.123 0.000 1.075 176 L CA 2.435 57.147 54.840 -0.213 0.000 0.752 176 L CB -0.475 41.404 42.059 -0.300 0.000 0.891 176 L HN 1.030 nan 8.230 nan 0.000 0.432 177 K N -0.209 120.132 120.400 -0.099 0.000 2.211 177 K HA -0.093 4.229 4.320 0.004 0.000 0.203 177 K C 1.652 178.235 176.600 -0.029 0.000 1.050 177 K CA 1.586 57.842 56.287 -0.052 0.000 0.945 177 K CB -0.216 32.258 32.500 -0.044 0.000 0.732 177 K HN 0.309 nan 8.250 nan 0.000 0.451 178 S N 0.040 115.723 115.700 -0.028 0.000 2.554 178 S HA 0.164 4.637 4.470 0.004 0.000 0.226 178 S C 0.578 175.176 174.600 -0.004 0.000 0.980 178 S CA -0.823 57.371 58.200 -0.010 0.000 0.939 178 S CB -0.256 62.945 63.200 0.001 0.000 0.832 178 S HN 0.308 nan 8.310 nan 0.000 0.486 179 M N 3.977 123.567 119.600 -0.016 0.000 2.248 179 M HA 0.162 4.644 4.480 0.004 0.000 0.345 179 M C 0.480 176.780 176.300 -0.001 0.000 1.243 179 M CA 0.249 55.550 55.300 0.001 0.000 1.090 179 M CB 0.783 33.354 32.600 -0.048 0.000 1.683 179 M HN 0.453 nan 8.290 nan 0.000 0.450 180 T N 0.443 115.007 114.554 0.018 0.000 2.847 180 T HA 0.213 4.566 4.350 0.004 0.000 0.279 180 T C 0.750 175.445 174.700 -0.010 0.000 0.984 180 T CA -0.562 61.542 62.100 0.007 0.000 0.988 180 T CB 1.263 70.141 68.868 0.017 0.000 1.040 180 T HN 0.870 nan 8.240 nan 0.000 0.528 181 E N 0.416 120.608 120.200 -0.012 0.000 2.077 181 E HA -0.112 4.240 4.350 0.004 0.000 0.193 181 E C 2.330 178.915 176.600 -0.026 0.000 0.989 181 E CA 1.146 57.533 56.400 -0.022 0.000 0.800 181 E CB -0.507 29.183 29.700 -0.018 0.000 0.746 181 E HN 0.808 nan 8.360 nan 0.000 0.452 182 A N 1.113 123.925 122.820 -0.014 0.000 1.877 182 A HA -0.241 4.082 4.320 0.004 0.000 0.216 182 A C 1.899 179.474 177.584 -0.016 0.000 1.186 182 A CA 1.724 53.753 52.037 -0.013 0.000 0.620 182 A CB -0.497 18.504 19.000 0.001 0.000 0.822 182 A HN 0.289 nan 8.150 nan 0.000 0.443 183 E N -0.786 119.414 120.200 0.001 0.000 2.077 183 E HA -0.252 4.100 4.350 0.004 0.000 0.193 183 E C 2.271 178.809 176.600 -0.103 0.000 0.989 183 E CA 1.241 57.637 56.400 -0.006 0.000 0.800 183 E CB -0.222 29.529 29.700 0.084 0.000 0.746 183 E HN 0.799 nan 8.360 nan 0.000 0.452 184 Q N 0.653 120.396 119.800 -0.095 0.000 2.096 184 Q HA -0.257 4.086 4.340 0.004 0.000 0.204 184 Q C 2.289 178.222 176.000 -0.113 0.000 0.982 184 Q CA 1.304 57.035 55.803 -0.119 0.000 0.850 184 Q CB 0.129 28.814 28.738 -0.088 0.000 0.901 184 Q HN 0.179 nan 8.270 nan 0.000 0.422 185 Q N 0.196 119.943 119.800 -0.088 0.000 2.030 185 Q HA -0.229 4.113 4.340 0.004 0.000 0.204 185 Q C 2.013 177.943 176.000 -0.117 0.000 0.986 185 Q CA 1.859 57.608 55.803 -0.090 0.000 0.843 185 Q CB -0.333 28.365 28.738 -0.067 0.000 0.904 185 Q HN 0.379 nan 8.270 nan 0.000 0.420 186 Q N 0.483 120.217 119.800 -0.110 0.000 2.096 186 Q HA -0.077 4.265 4.340 0.004 0.000 0.204 186 Q C 2.113 177.995 176.000 -0.197 0.000 0.982 186 Q CA 1.304 57.027 55.803 -0.132 0.000 0.850 186 Q CB -0.362 28.326 28.738 -0.084 0.000 0.901 186 Q HN 0.386 nan 8.270 nan 0.000 0.422 187 L N -0.506 120.600 121.223 -0.194 0.000 2.083 187 L HA -0.150 4.193 4.340 0.004 0.000 0.209 187 L C 2.340 179.106 176.870 -0.174 0.000 1.083 187 L CA 0.951 55.678 54.840 -0.189 0.000 0.752 187 L CB -0.437 41.512 42.059 -0.182 0.000 0.899 187 L HN 0.281 nan 8.230 nan 0.000 0.433 188 I N -0.131 120.336 120.570 -0.171 0.000 2.202 188 I HA -0.285 3.887 4.170 0.004 0.000 0.242 188 I C 2.045 177.954 176.117 -0.346 0.000 1.091 188 I CA 1.224 62.409 61.300 -0.193 0.000 1.368 188 I CB -0.393 37.519 38.000 -0.147 0.000 1.058 188 I HN 0.274 nan 8.210 nan 0.000 0.410 189 D N 0.720 120.940 120.400 -0.300 0.000 2.221 189 D HA -0.177 4.466 4.640 0.004 0.000 0.204 189 D C 1.504 177.559 176.300 -0.408 0.000 0.982 189 D CA 1.199 55.002 54.000 -0.329 0.000 0.857 189 D CB -0.281 40.394 40.800 -0.208 0.000 0.934 189 D HN 0.374 nan 8.370 nan 0.000 0.475 190 D N -0.614 119.521 120.400 -0.442 0.000 2.354 190 D HA -0.028 4.615 4.640 0.004 0.000 0.209 190 D C -0.085 176.023 176.300 -0.320 0.000 1.015 190 D CA 0.205 53.863 54.000 -0.570 0.000 0.867 190 D CB 0.183 40.295 40.800 -1.147 0.000 0.933 190 D HN 0.321 nan 8.370 nan 0.000 0.520 191 H N -1.852 117.146 119.070 -0.121 0.000 2.886 191 H HA -0.167 4.391 4.556 0.004 0.000 0.294 191 H C 0.402 176.003 175.328 0.454 0.000 1.246 191 H CA 0.168 56.291 56.048 0.126 0.000 1.142 191 H CB -1.904 27.926 29.762 0.113 0.000 1.358 191 H HN 0.129 nan 8.280 nan 0.000 0.406 192 F N -0.774 119.278 119.950 0.170 0.000 2.717 192 F HA 0.265 4.794 4.527 0.004 0.000 0.297 192 F C 1.225 177.270 175.800 0.408 0.000 1.113 192 F CA -0.395 57.770 58.000 0.276 0.000 1.319 192 F CB 0.157 39.220 39.000 0.105 0.000 1.097 192 F HN 0.171 nan 8.300 nan 0.000 0.595 193 L N 1.308 122.747 121.223 0.359 0.000 2.417 193 L HA 0.345 4.687 4.340 0.004 0.000 0.268 193 L C -0.528 176.379 176.870 0.061 0.000 1.158 193 L CA -0.342 54.554 54.840 0.093 0.000 0.819 193 L CB 0.418 42.453 42.059 -0.039 0.000 1.112 193 L HN 0.012 nan 8.230 nan 0.000 0.458 194 F N 1.939 121.694 119.950 -0.326 0.000 2.576 194 F HA 0.764 5.294 4.527 0.004 0.000 0.313 194 F C -0.883 174.816 175.800 -0.169 0.000 1.078 194 F CA -1.047 56.683 58.000 -0.450 0.000 0.921 194 F CB 1.209 39.474 39.000 -1.224 0.000 1.232 194 F HN 0.498 nan 8.300 nan 0.000 0.459 195 D N 0.819 121.320 120.400 0.169 0.000 2.727 195 D HA 0.275 4.918 4.640 0.004 0.000 0.264 195 D C -1.404 174.874 176.300 -0.037 0.000 1.101 195 D CA -0.847 53.230 54.000 0.129 0.000 1.122 195 D CB 1.867 42.661 40.800 -0.011 0.000 1.390 195 D HN 0.757 nan 8.370 nan 0.000 0.606 196 K N 0.712 120.775 120.400 -0.561 0.000 2.472 196 K HA 0.194 4.516 4.320 0.004 0.000 0.280 196 K C -2.182 174.039 176.600 -0.632 0.000 1.028 196 K CA -0.869 54.573 56.287 -1.409 0.000 1.045 196 K CB 0.242 31.977 32.500 -1.276 0.000 0.902 196 K HN 0.151 nan 8.250 nan 0.000 0.478 197 P HA -0.131 nan 4.420 nan 0.000 0.266 197 P C 0.249 177.447 177.300 -0.170 0.000 1.193 197 P CA -0.226 62.739 63.100 -0.225 0.000 0.770 197 P CB 0.665 32.276 31.700 -0.148 0.000 0.836 198 V N -0.867 118.993 119.914 -0.090 0.000 3.379 198 V HA 0.089 4.212 4.120 0.004 0.000 0.249 198 V C 0.958 177.034 176.094 -0.029 0.000 1.184 198 V CA 0.411 62.675 62.300 -0.061 0.000 1.106 198 V CB -0.529 31.269 31.823 -0.041 0.000 0.826 198 V HN 0.533 nan 8.190 nan 0.000 0.465 199 S N 3.845 119.536 115.700 -0.015 0.000 2.546 199 S HA 0.154 4.626 4.470 0.004 0.000 0.290 199 S C -0.467 174.139 174.600 0.010 0.000 1.262 199 S CA -0.366 57.838 58.200 0.006 0.000 1.083 199 S CB 0.784 63.995 63.200 0.018 0.000 0.859 199 S HN 0.491 nan 8.310 nan 0.000 0.495 200 P HA -0.076 nan 4.420 nan 0.000 0.226 200 P C 1.397 178.718 177.300 0.035 0.000 1.153 200 P CA 0.748 63.862 63.100 0.024 0.000 0.777 200 P CB 0.072 31.783 31.700 0.019 0.000 0.794 201 L N -1.444 119.799 121.223 0.034 0.000 2.093 201 L HA -0.152 4.191 4.340 0.004 0.000 0.208 201 L C 2.462 179.359 176.870 0.045 0.000 1.085 201 L CA 1.003 55.869 54.840 0.042 0.000 0.755 201 L CB -0.789 41.297 42.059 0.045 0.000 0.904 201 L HN -0.031 nan 8.230 nan 0.000 0.435 202 L N -1.335 119.912 121.223 0.040 0.000 2.102 202 L HA -0.105 4.237 4.340 0.004 0.000 0.202 202 L C 2.230 179.127 176.870 0.045 0.000 1.076 202 L CA 1.304 56.169 54.840 0.041 0.000 0.761 202 L CB -0.749 41.328 42.059 0.031 0.000 0.921 202 L HN 0.057 nan 8.230 nan 0.000 0.444 203 L N -0.134 121.114 121.223 0.041 0.000 2.042 203 L HA -0.163 4.180 4.340 0.004 0.000 0.210 203 L C 2.543 179.480 176.870 0.112 0.000 1.076 203 L CA 2.046 56.927 54.840 0.069 0.000 0.749 203 L CB -1.476 40.614 42.059 0.053 0.000 0.893 203 L HN 0.272 nan 8.230 nan 0.000 0.432 204 A N -1.332 121.545 122.820 0.094 0.000 2.178 204 A HA -0.136 4.187 4.320 0.004 0.000 0.218 204 A C 2.330 179.939 177.584 0.042 0.000 1.157 204 A CA 1.464 53.570 52.037 0.115 0.000 0.689 204 A CB -0.650 18.400 19.000 0.084 0.000 0.787 204 A HN 0.556 nan 8.150 nan 0.000 0.465 205 S N -2.256 113.446 115.700 0.004 0.000 2.558 205 S HA 0.373 4.845 4.470 0.004 0.000 0.217 205 S C 1.412 175.917 174.600 -0.158 0.000 0.975 205 S CA 1.026 59.203 58.200 -0.040 0.000 0.912 205 S CB -0.207 63.011 63.200 0.030 0.000 0.776 205 S HN 1.838 nan 8.310 nan 0.000 0.526 206 G N 1.828 110.485 108.800 -0.238 0.000 2.157 206 G HA2 -0.321 3.642 3.960 0.004 0.000 0.248 206 G HA3 -0.321 3.642 3.960 0.004 0.000 0.248 206 G C 0.594 175.465 174.900 -0.048 0.000 0.979 206 G CA 0.458 45.330 45.100 -0.379 0.000 0.650 206 G HN 0.807 nan 8.290 nan 0.000 0.529 207 M N -0.627 118.997 119.600 0.040 0.000 2.619 207 M HA 0.684 5.167 4.480 0.004 0.000 0.251 207 M C 1.894 178.320 176.300 0.209 0.000 1.106 207 M CA 1.942 57.312 55.300 0.118 0.000 1.086 207 M CB -0.049 32.618 32.600 0.111 0.000 1.465 207 M HN 0.847 nan 8.290 nan 0.000 0.506 208 A N 0.267 123.214 122.820 0.213 0.000 2.345 208 A HA 0.334 4.657 4.320 0.004 0.000 0.225 208 A C 0.706 178.503 177.584 0.355 0.000 1.243 208 A CA -0.522 51.707 52.037 0.320 0.000 0.875 208 A CB -0.349 18.733 19.000 0.136 0.000 0.929 208 A HN 0.487 nan 8.150 nan 0.000 0.502 209 R N 1.131 121.799 120.500 0.279 0.000 2.698 209 R HA 0.134 4.476 4.340 0.004 0.000 0.266 209 R C -0.155 176.286 176.300 0.235 0.000 1.026 209 R CA 0.620 56.873 56.100 0.255 0.000 1.102 209 R CB 0.080 30.509 30.300 0.215 0.000 0.978 209 R HN 0.411 nan 8.270 nan 0.000 0.436 210 D N -0.440 120.081 120.400 0.202 0.000 3.077 210 D HA -0.255 4.387 4.640 0.004 0.000 0.217 210 D C -0.388 176.005 176.300 0.154 0.000 1.162 210 D CA 0.869 54.957 54.000 0.148 0.000 0.943 210 D CB -0.905 39.949 40.800 0.089 0.000 1.122 210 D HN 0.583 nan 8.370 nan 0.000 0.413 211 W N 2.565 123.907 121.300 0.069 0.000 2.391 211 W HA 0.030 4.692 4.660 0.004 0.000 0.339 211 W C -1.406 175.139 176.519 0.044 0.000 1.252 211 W CA 0.055 57.437 57.345 0.063 0.000 1.304 211 W CB 0.258 29.757 29.460 0.064 0.000 1.179 211 W HN 0.028 nan 8.180 nan 0.000 0.567 212 P HA -0.001 nan 4.420 nan 0.000 0.266 212 P C -0.090 176.949 177.300 -0.434 0.000 1.561 212 P CA -0.028 62.620 63.100 -0.753 0.000 1.089 212 P CB -0.024 31.391 31.700 -0.474 0.000 1.534 213 D N 1.710 121.980 120.400 -0.216 0.000 2.520 213 D HA 0.033 4.676 4.640 0.004 0.000 0.243 213 D C 0.873 177.087 176.300 -0.144 0.000 1.160 213 D CA 1.244 55.168 54.000 -0.126 0.000 0.877 213 D CB 0.489 41.258 40.800 -0.051 0.000 1.150 213 D HN 0.234 nan 8.370 nan 0.000 0.494 214 A N 3.129 125.891 122.820 -0.097 0.000 2.899 214 A HA -0.276 4.047 4.320 0.004 0.000 0.257 214 A C 0.292 177.843 177.584 -0.055 0.000 1.335 214 A CA 1.120 53.120 52.037 -0.062 0.000 0.924 214 A CB -1.258 17.700 19.000 -0.070 0.000 1.105 214 A HN 0.625 nan 8.150 nan 0.000 0.765 215 R N -0.559 119.864 120.500 -0.129 0.000 2.474 215 R HA 0.704 5.046 4.340 0.004 0.000 0.295 215 R C 0.606 176.917 176.300 0.019 0.000 0.980 215 R CA 0.816 56.870 56.100 -0.076 0.000 0.934 215 R CB 1.663 31.753 30.300 -0.350 0.000 1.101 215 R HN 1.110 nan 8.270 nan 0.000 0.469 216 G N 1.103 110.022 108.800 0.198 0.000 2.623 216 G HA2 0.579 4.542 3.960 0.004 0.000 0.290 216 G HA3 0.579 4.542 3.960 0.004 0.000 0.290 216 G C -1.439 173.596 174.900 0.225 0.000 1.437 216 G CA -0.624 44.513 45.100 0.062 0.000 0.798 216 G HN 0.396 nan 8.290 nan 0.000 0.488 217 I N -0.233 120.349 120.570 0.020 0.000 2.509 217 I HA 0.585 4.757 4.170 0.004 0.000 0.293 217 I C -1.286 175.108 176.117 0.462 0.000 1.020 217 I CA -0.627 60.866 61.300 0.322 0.000 1.088 217 I CB 2.617 40.703 38.000 0.145 0.000 1.267 217 I HN 0.636 nan 8.210 nan 0.000 0.430 218 W N 6.653 128.195 121.300 0.402 0.000 2.998 218 W HA 0.578 5.241 4.660 0.005 0.000 0.335 218 W C -1.278 175.419 176.519 0.296 0.000 1.110 218 W CA -0.158 57.399 57.345 0.354 0.000 1.230 218 W CB 1.279 30.962 29.460 0.371 0.000 1.405 218 W HN 0.643 nan 8.180 nan 0.000 0.493 219 H N 1.858 120.610 119.070 -0.529 0.000 3.037 219 H HA 0.507 5.065 4.556 0.004 0.000 0.355 219 H C -0.715 174.047 175.328 -0.943 0.000 1.263 219 H CA -1.202 54.533 56.048 -0.521 0.000 1.129 219 H CB 0.771 30.465 29.762 -0.114 0.000 1.861 219 H HN 0.401 nan 8.280 nan 0.000 0.546 220 N N 0.771 119.291 118.700 -0.300 0.000 2.445 220 N HA 0.027 4.769 4.740 0.004 0.000 0.264 220 N C -0.081 175.500 175.510 0.118 0.000 1.227 220 N CA -0.225 52.722 53.050 -0.172 0.000 0.963 220 N CB 0.584 39.133 38.487 0.103 0.000 1.188 220 N HN 0.745 nan 8.380 nan 0.000 0.491 221 D N 0.086 120.520 120.400 0.057 0.000 2.221 221 D HA -0.154 4.488 4.640 0.004 0.000 0.204 221 D C 0.607 176.988 176.300 0.135 0.000 0.982 221 D CA 1.285 55.350 54.000 0.109 0.000 0.857 221 D CB -0.242 40.592 40.800 0.057 0.000 0.934 221 D HN 0.668 nan 8.370 nan 0.000 0.475 222 N N 0.514 119.290 118.700 0.127 0.000 2.467 222 N HA -0.014 4.729 4.740 0.004 0.000 0.184 222 N C -0.299 175.297 175.510 0.144 0.000 1.106 222 N CA -0.039 53.079 53.050 0.115 0.000 0.892 222 N CB 0.192 38.739 38.487 0.100 0.000 0.969 222 N HN 0.025 nan 8.380 nan 0.000 0.454 223 K N -0.050 120.473 120.400 0.205 0.000 3.244 223 K HA -0.154 4.168 4.320 0.004 0.000 0.270 223 K C 0.039 176.812 176.600 0.289 0.000 1.016 223 K CA 0.921 57.374 56.287 0.277 0.000 0.754 223 K CB -2.073 30.526 32.500 0.166 0.000 1.326 223 K HN 0.434 nan 8.250 nan 0.000 0.465 224 T N -3.136 111.564 114.554 0.243 0.000 3.058 224 T HA 0.296 4.649 4.350 0.004 0.000 0.278 224 T C -0.245 174.636 174.700 0.301 0.000 0.974 224 T CA -0.372 61.865 62.100 0.229 0.000 0.893 224 T CB 0.174 69.158 68.868 0.192 0.000 1.138 224 T HN 0.195 nan 8.240 nan 0.000 0.529 225 F N 1.522 121.519 119.950 0.078 0.000 2.617 225 F HA 0.686 5.216 4.527 0.004 0.000 0.325 225 F C -1.656 174.183 175.800 0.066 0.000 1.179 225 F CA -1.729 56.335 58.000 0.106 0.000 0.965 225 F CB 1.777 40.902 39.000 0.209 0.000 1.232 225 F HN 0.058 nan 8.300 nan 0.000 0.461 226 L N 6.894 127.877 121.223 -0.400 0.000 2.386 226 L HA 0.806 5.149 4.340 0.004 0.000 0.271 226 L C -1.660 175.012 176.870 -0.330 0.000 0.993 226 L CA -0.853 53.771 54.840 -0.361 0.000 0.819 226 L CB 2.023 43.681 42.059 -0.667 0.000 1.294 226 L HN 0.400 nan 8.230 nan 0.000 0.414 227 V N 3.074 123.018 119.914 0.050 0.000 2.531 227 V HA 0.441 4.564 4.120 0.004 0.000 0.301 227 V C -1.161 175.183 176.094 0.417 0.000 1.034 227 V CA -0.593 61.767 62.300 0.100 0.000 0.865 227 V CB 2.080 34.004 31.823 0.169 0.000 0.995 227 V HN 0.607 nan 8.190 nan 0.000 0.424 228 W N 4.942 126.319 121.300 0.128 0.000 2.478 228 W HA 0.698 5.361 4.660 0.004 0.000 0.318 228 W C -0.575 176.034 176.519 0.150 0.000 1.062 228 W CA -1.556 55.914 57.345 0.208 0.000 1.210 228 W CB 1.370 30.844 29.460 0.024 0.000 1.325 228 W HN 0.300 nan 8.180 nan 0.000 0.496 229 I N 4.947 125.790 120.570 0.455 0.000 2.339 229 I HA 0.205 4.378 4.170 0.004 0.000 0.290 229 I C 0.365 176.596 176.117 0.189 0.000 0.994 229 I CA -0.334 61.136 61.300 0.282 0.000 1.191 229 I CB 0.755 38.931 38.000 0.293 0.000 1.343 229 I HN 0.392 nan 8.210 nan 0.000 0.458 230 N N 3.209 121.978 118.700 0.114 0.000 2.747 230 N HA -0.205 4.537 4.740 0.004 0.000 0.249 230 N C 0.686 176.217 175.510 0.035 0.000 1.107 230 N CA 0.983 54.078 53.050 0.074 0.000 0.707 230 N CB -0.611 37.890 38.487 0.022 0.000 1.054 230 N HN 0.795 nan 8.380 nan 0.000 0.555 231 E N 0.874 121.049 120.200 -0.043 0.000 3.122 231 E HA 0.049 4.401 4.350 0.004 0.000 0.367 231 E C 1.225 177.846 176.600 0.035 0.000 0.496 231 E CA 0.043 56.365 56.400 -0.129 0.000 1.980 231 E CB 0.111 29.415 29.700 -0.660 0.000 2.034 231 E HN 0.374 nan 8.360 nan 0.000 0.508 232 E N -0.195 120.015 120.200 0.018 0.000 2.152 232 E HA -0.076 4.276 4.350 0.004 0.000 0.192 232 E C -0.203 176.422 176.600 0.041 0.000 0.983 232 E CA 0.698 57.130 56.400 0.053 0.000 0.818 232 E CB 0.358 30.092 29.700 0.057 0.000 0.758 232 E HN 0.155 nan 8.360 nan 0.000 0.467 233 D N -2.488 117.933 120.400 0.036 0.000 2.559 233 D HA 0.154 4.797 4.640 0.004 0.000 0.250 233 D C 0.315 176.665 176.300 0.084 0.000 1.135 233 D CA -0.548 53.452 54.000 -0.001 0.000 0.955 233 D CB 0.824 41.603 40.800 -0.035 0.000 1.442 233 D HN 0.110 nan 8.370 nan 0.000 0.471 234 H N -0.373 118.704 119.070 0.012 0.000 2.289 234 H HA -0.034 4.524 4.556 0.003 0.000 0.296 234 H C 0.265 175.604 175.328 0.018 0.000 1.091 234 H CA 0.926 56.975 56.048 0.002 0.000 1.274 234 H CB 0.367 30.128 29.762 -0.001 0.000 1.364 234 H HN -0.002 nan 8.280 nan 0.000 0.490 235 L N -0.020 121.286 121.223 0.137 0.000 2.401 235 L HA 0.452 4.795 4.340 0.004 0.000 0.266 235 L C -0.404 176.473 176.870 0.012 0.000 0.991 235 L CA -0.689 54.199 54.840 0.080 0.000 0.818 235 L CB 2.845 44.939 42.059 0.059 0.000 1.321 235 L HN 0.045 nan 8.230 nan 0.000 0.413 236 R N 2.010 122.527 120.500 0.029 0.000 2.476 236 R HA 0.713 5.055 4.340 0.004 0.000 0.305 236 R C -1.794 174.421 176.300 -0.142 0.000 0.965 236 R CA -0.474 55.594 56.100 -0.053 0.000 0.867 236 R CB 2.021 32.310 30.300 -0.018 0.000 1.176 236 R HN 0.422 nan 8.270 nan 0.000 0.447 237 V N 6.609 126.423 119.914 -0.168 0.000 2.448 237 V HA 0.526 4.649 4.120 0.004 0.000 0.295 237 V C -0.170 175.813 176.094 -0.185 0.000 1.025 237 V CA -0.634 61.521 62.300 -0.243 0.000 0.859 237 V CB 1.794 33.489 31.823 -0.213 0.000 0.988 237 V HN 0.668 nan 8.190 nan 0.000 0.431 238 I N 3.121 123.485 120.570 -0.343 0.000 2.545 238 I HA 0.549 4.721 4.170 0.004 0.000 0.292 238 I C -0.315 175.717 176.117 -0.142 0.000 1.040 238 I CA -0.369 60.801 61.300 -0.217 0.000 1.068 238 I CB 2.286 40.084 38.000 -0.337 0.000 1.251 238 I HN 0.581 nan 8.210 nan 0.000 0.424 239 S N 7.962 123.715 115.700 0.088 0.000 2.561 239 S HA 0.871 5.344 4.470 0.004 0.000 0.303 239 S C -0.625 174.053 174.600 0.130 0.000 1.110 239 S CA -0.599 57.744 58.200 0.239 0.000 1.034 239 S CB 0.943 64.425 63.200 0.470 0.000 1.010 239 S HN 0.630 nan 8.310 nan 0.000 0.482 240 M N 3.293 122.974 119.600 0.134 0.000 2.880 240 M HA 0.607 5.089 4.480 0.004 0.000 0.269 240 M C -2.186 174.187 176.300 0.121 0.000 1.248 240 M CA -0.650 54.714 55.300 0.106 0.000 0.821 240 M CB 1.000 33.647 32.600 0.078 0.000 1.650 240 M HN 0.789 nan 8.290 nan 0.000 0.479 241 Q N 0.101 119.959 119.800 0.098 0.000 2.829 241 Q HA 0.477 4.819 4.340 0.004 0.000 0.296 241 Q C -1.851 174.186 176.000 0.062 0.000 0.893 241 Q CA -1.133 54.723 55.803 0.087 0.000 0.772 241 Q CB 1.945 30.736 28.738 0.089 0.000 1.489 241 Q HN 0.836 nan 8.270 nan 0.000 0.420 242 K N 0.352 120.780 120.400 0.048 0.000 2.326 242 K HA 0.530 4.853 4.320 0.004 0.000 0.275 242 K C 0.269 176.893 176.600 0.040 0.000 1.018 242 K CA 1.122 57.428 56.287 0.031 0.000 0.962 242 K CB 0.156 32.667 32.500 0.019 0.000 0.953 242 K HN 1.010 nan 8.250 nan 0.000 0.475 243 G N 1.609 110.433 108.800 0.040 0.000 2.549 243 G HA2 -0.124 3.839 3.960 0.004 0.000 0.404 243 G HA3 -0.124 3.839 3.960 0.004 0.000 0.404 243 G C 0.217 175.152 174.900 0.059 0.000 1.292 243 G CA -0.406 44.723 45.100 0.048 0.000 0.935 243 G HN 0.834 nan 8.290 nan 0.000 0.512 244 G N -0.611 108.224 108.800 0.059 0.000 3.575 244 G HA2 0.326 4.289 3.960 0.004 0.000 0.273 244 G HA3 0.326 4.289 3.960 0.004 0.000 0.273 244 G C 0.526 175.457 174.900 0.051 0.000 1.053 244 G CA 0.695 45.830 45.100 0.059 0.000 0.803 244 G HN 0.744 nan 8.290 nan 0.000 0.528 245 N N 1.509 120.241 118.700 0.054 0.000 3.050 245 N HA 0.056 4.798 4.740 0.004 0.000 0.289 245 N C 1.614 177.164 175.510 0.066 0.000 1.209 245 N CA -0.374 52.710 53.050 0.057 0.000 1.154 245 N CB 0.456 38.978 38.487 0.058 0.000 1.444 245 N HN 0.112 nan 8.380 nan 0.000 0.529 246 M N 2.065 121.699 119.600 0.056 0.000 2.267 246 M HA -0.130 4.352 4.480 0.004 0.000 0.263 246 M C 1.796 178.158 176.300 0.103 0.000 1.063 246 M CA 1.637 56.971 55.300 0.057 0.000 1.090 246 M CB -0.107 32.500 32.600 0.012 0.000 1.392 246 M HN 0.326 nan 8.290 nan 0.000 0.422 247 K N -0.479 119.981 120.400 0.101 0.000 2.097 247 K HA -0.199 4.123 4.320 0.004 0.000 0.205 247 K C 2.066 178.765 176.600 0.165 0.000 1.050 247 K CA 1.676 58.052 56.287 0.148 0.000 0.938 247 K CB -0.209 32.355 32.500 0.107 0.000 0.718 247 K HN 0.573 nan 8.250 nan 0.000 0.442 248 E N -0.004 120.268 120.200 0.120 0.000 2.072 248 E HA -0.141 4.211 4.350 0.004 0.000 0.191 248 E C 1.840 178.519 176.600 0.133 0.000 0.985 248 E CA 1.042 57.506 56.400 0.106 0.000 0.801 248 E CB 0.200 29.949 29.700 0.082 0.000 0.750 248 E HN 0.115 nan 8.360 nan 0.000 0.452 249 V N 0.925 120.929 119.914 0.150 0.000 2.287 249 V HA -0.244 3.878 4.120 0.004 0.000 0.248 249 V C 2.134 178.380 176.094 0.253 0.000 1.053 249 V CA 1.872 64.278 62.300 0.177 0.000 1.027 249 V CB -0.617 31.288 31.823 0.138 0.000 0.646 249 V HN 0.347 nan 8.190 nan 0.000 0.447 250 F N 1.199 121.202 119.950 0.089 0.000 2.259 250 F HA -0.121 4.409 4.527 0.004 0.000 0.298 250 F C 2.356 178.280 175.800 0.206 0.000 1.088 250 F CA 1.908 59.984 58.000 0.126 0.000 1.358 250 F CB -0.579 38.458 39.000 0.062 0.000 1.040 250 F HN 0.101 nan 8.300 nan 0.000 0.505 251 T N 0.373 114.971 114.554 0.073 0.000 2.777 251 T HA -0.148 4.204 4.350 0.004 0.000 0.266 251 T C 2.172 176.842 174.700 -0.049 0.000 1.040 251 T CA 1.338 63.411 62.100 -0.045 0.000 1.141 251 T CB -0.245 68.640 68.868 0.028 0.000 0.868 251 T HN 0.216 nan 8.240 nan 0.000 0.444 252 R N -0.196 120.324 120.500 0.033 0.000 2.075 252 R HA -0.058 4.285 4.340 0.004 0.000 0.232 252 R C 2.240 178.554 176.300 0.023 0.000 1.126 252 R CA 1.188 57.288 56.100 -0.001 0.000 0.963 252 R CB -0.448 29.893 30.300 0.069 0.000 0.858 252 R HN 0.394 nan 8.270 nan 0.000 0.435 253 F N 0.916 120.876 119.950 0.016 0.000 2.065 253 F HA -0.325 4.205 4.527 0.004 0.000 0.298 253 F C 2.243 178.020 175.800 -0.038 0.000 1.112 253 F CA 1.790 59.854 58.000 0.107 0.000 1.212 253 F CB -0.701 38.352 39.000 0.088 0.000 0.975 253 F HN 0.061 nan 8.300 nan 0.000 0.476 254 C N 0.735 119.916 119.300 -0.199 0.000 2.429 254 C HA -0.172 4.290 4.460 0.004 0.000 0.277 254 C C 2.546 177.381 174.990 -0.258 0.000 1.262 254 C CA 1.408 60.227 59.018 -0.332 0.000 1.733 254 C CB -1.576 25.935 27.740 -0.382 0.000 2.010 254 C HN 0.556 nan 8.230 nan 0.000 0.483 255 N N 0.868 119.440 118.700 -0.214 0.000 2.120 255 N HA -0.054 4.688 4.740 0.004 0.000 0.188 255 N C 1.873 177.230 175.510 -0.255 0.000 1.024 255 N CA 1.762 54.691 53.050 -0.201 0.000 0.852 255 N CB -0.769 37.614 38.487 -0.173 0.000 1.003 255 N HN 0.595 nan 8.380 nan 0.000 0.424 256 G N 0.549 109.137 108.800 -0.355 0.000 2.394 256 G HA2 -0.116 3.846 3.960 0.004 0.000 0.215 256 G HA3 -0.116 3.846 3.960 0.004 0.000 0.215 256 G C 1.642 176.431 174.900 -0.185 0.000 1.165 256 G CA 0.224 45.049 45.100 -0.458 0.000 0.784 256 G HN 0.204 nan 8.290 nan 0.000 0.535 257 L N 1.057 122.166 121.223 -0.190 0.000 1.994 257 L HA -0.117 4.226 4.340 0.004 0.000 0.208 257 L C 3.466 180.257 176.870 -0.132 0.000 1.071 257 L CA 1.969 56.702 54.840 -0.178 0.000 0.745 257 L CB -0.728 41.107 42.059 -0.373 0.000 0.892 257 L HN 0.448 nan 8.230 nan 0.000 0.431 258 T N -3.462 110.998 114.554 -0.157 0.000 2.759 258 T HA -0.279 4.073 4.350 0.004 0.000 0.269 258 T C 1.739 176.342 174.700 -0.161 0.000 1.042 258 T CA 1.361 63.381 62.100 -0.133 0.000 1.140 258 T CB -0.345 68.450 68.868 -0.121 0.000 0.864 258 T HN 0.371 nan 8.240 nan 0.000 0.455 259 Q N 0.356 120.048 119.800 -0.180 0.000 2.079 259 Q HA 0.090 4.432 4.340 0.004 0.000 0.200 259 Q C 2.453 178.300 176.000 -0.255 0.000 0.974 259 Q CA 1.372 57.060 55.803 -0.191 0.000 0.840 259 Q CB -0.314 28.311 28.738 -0.188 0.000 0.898 259 Q HN 0.595 nan 8.270 nan 0.000 0.430 260 I N 0.481 120.872 120.570 -0.298 0.000 2.252 260 I HA -0.267 3.906 4.170 0.004 0.000 0.245 260 I C 2.409 178.140 176.117 -0.643 0.000 1.102 260 I CA 1.169 62.170 61.300 -0.498 0.000 1.385 260 I CB -0.232 37.520 38.000 -0.414 0.000 1.064 260 I HN 0.285 nan 8.210 nan 0.000 0.414 261 E N 0.598 120.546 120.200 -0.419 0.000 2.110 261 E HA -0.207 4.145 4.350 0.004 0.000 0.193 261 E C 2.025 178.439 176.600 -0.310 0.000 0.988 261 E CA 1.796 57.897 56.400 -0.498 0.000 0.804 261 E CB 0.099 29.568 29.700 -0.384 0.000 0.745 261 E HN 0.379 nan 8.360 nan 0.000 0.458 262 T N 1.119 115.534 114.554 -0.231 0.000 2.746 262 T HA -0.120 4.232 4.350 0.004 0.000 0.267 262 T C 1.826 176.458 174.700 -0.113 0.000 1.039 262 T CA 1.058 63.069 62.100 -0.149 0.000 1.142 262 T CB -0.147 68.644 68.868 -0.128 0.000 0.866 262 T HN 0.153 nan 8.240 nan 0.000 0.444 263 L N -0.318 120.807 121.223 -0.162 0.000 2.093 263 L HA 0.013 4.355 4.340 0.004 0.000 0.208 263 L C 2.304 179.223 176.870 0.082 0.000 1.085 263 L CA 1.365 56.151 54.840 -0.089 0.000 0.755 263 L CB -0.525 41.431 42.059 -0.172 0.000 0.904 263 L HN 0.311 nan 8.230 nan 0.000 0.435 264 F N 0.027 119.919 119.950 -0.097 0.000 2.146 264 F HA -0.238 4.292 4.527 0.005 0.000 0.298 264 F C 2.643 178.447 175.800 0.006 0.000 1.096 264 F CA 0.510 58.484 58.000 -0.043 0.000 1.275 264 F CB -0.021 38.898 39.000 -0.134 0.000 1.008 264 F HN -0.011 nan 8.300 nan 0.000 0.480 265 K N 1.177 121.649 120.400 0.121 0.000 2.147 265 K HA -0.164 4.158 4.320 0.004 0.000 0.205 265 K C 2.080 178.699 176.600 0.030 0.000 1.049 265 K CA 1.510 57.819 56.287 0.036 0.000 0.936 265 K CB -0.416 32.062 32.500 -0.037 0.000 0.722 265 K HN 0.163 nan 8.250 nan 0.000 0.446 266 S N -0.248 115.474 115.700 0.037 0.000 2.447 266 S HA -0.096 4.377 4.470 0.004 0.000 0.233 266 S C 1.503 176.128 174.600 0.041 0.000 1.006 266 S CA 0.917 59.131 58.200 0.023 0.000 0.957 266 S CB -0.158 63.050 63.200 0.013 0.000 0.773 266 S HN 0.301 nan 8.310 nan 0.000 0.507 267 K N 0.883 121.343 120.400 0.100 0.000 2.387 267 K HA 0.281 4.603 4.320 0.004 0.000 0.198 267 K C -0.262 176.338 176.600 -0.000 0.000 1.022 267 K CA 0.109 56.467 56.287 0.118 0.000 1.128 267 K CB -0.125 32.532 32.500 0.262 0.000 0.853 267 K HN 0.533 nan 8.250 nan 0.000 0.523 268 N N -0.528 118.148 118.700 -0.040 0.000 2.862 268 N HA -0.190 4.552 4.740 0.004 0.000 0.248 268 N C -1.318 174.007 175.510 -0.310 0.000 1.116 268 N CA 0.200 53.147 53.050 -0.172 0.000 0.727 268 N CB -1.017 37.331 38.487 -0.233 0.000 1.083 268 N HN 0.162 nan 8.380 nan 0.000 0.555 269 Y N 0.905 121.194 120.300 -0.018 0.000 2.446 269 Y HA 0.525 5.077 4.550 0.004 0.000 0.338 269 Y C 0.501 176.389 175.900 -0.020 0.000 1.055 269 Y CA -0.526 57.556 58.100 -0.031 0.000 1.101 269 Y CB 1.313 39.699 38.460 -0.123 0.000 1.221 269 Y HN -0.014 nan 8.280 nan 0.000 0.460 270 E N 1.540 121.846 120.200 0.177 0.000 2.369 270 E HA 0.422 4.775 4.350 0.004 0.000 0.270 270 E C -1.615 175.156 176.600 0.285 0.000 0.909 270 E CA -1.038 55.437 56.400 0.124 0.000 0.775 270 E CB 1.886 31.655 29.700 0.116 0.000 1.270 270 E HN 0.234 nan 8.360 nan 0.000 0.445 271 F N 1.129 121.234 119.950 0.259 0.000 2.389 271 F HA 0.260 4.789 4.527 0.003 0.000 0.337 271 F C 0.853 176.850 175.800 0.329 0.000 1.112 271 F CA -0.803 57.376 58.000 0.300 0.000 1.192 271 F CB 0.440 39.640 39.000 0.333 0.000 1.185 271 F HN 0.265 nan 8.300 nan 0.000 0.552 272 M N 2.819 122.721 119.600 0.504 0.000 2.246 272 M HA 0.093 4.575 4.480 0.004 0.000 0.350 272 M C -0.914 175.658 176.300 0.453 0.000 1.406 272 M CA 0.786 56.309 55.300 0.372 0.000 1.089 272 M CB 0.315 33.062 32.600 0.244 0.000 1.782 272 M HN 0.724 nan 8.290 nan 0.000 0.457 273 W N 5.197 126.567 121.300 0.117 0.000 3.275 273 W HA 0.464 5.126 4.660 0.004 0.000 0.306 273 W C -1.913 174.587 176.519 -0.033 0.000 1.259 273 W CA -0.563 56.772 57.345 -0.017 0.000 1.194 273 W CB 1.205 30.626 29.460 -0.065 0.000 1.375 273 W HN 0.729 nan 8.180 nan 0.000 0.564 274 N N 2.819 120.950 118.700 -0.947 0.000 2.598 274 N HA 0.506 5.248 4.740 0.004 0.000 0.263 274 N C -2.825 171.847 175.510 -1.397 0.000 1.254 274 N CA -1.699 50.809 53.050 -0.903 0.000 0.863 274 N CB 2.335 40.622 38.487 -0.334 0.000 1.586 274 N HN 0.068 nan 8.380 nan 0.000 0.491 275 P HA -0.178 nan 4.420 nan 0.000 0.218 275 P C 0.524 177.680 177.300 -0.240 0.000 1.146 275 P CA 1.499 64.288 63.100 -0.518 0.000 0.813 275 P CB 0.068 31.666 31.700 -0.171 0.000 0.778 276 H N -1.145 117.745 119.070 -0.299 0.000 2.399 276 H HA 0.157 4.716 4.556 0.004 0.000 0.300 276 H C 1.444 176.704 175.328 -0.113 0.000 1.048 276 H CA 1.180 57.151 56.048 -0.129 0.000 1.370 276 H CB -0.484 29.217 29.762 -0.102 0.000 1.428 276 H HN -0.007 nan 8.280 nan 0.000 0.534 277 L N -0.322 120.612 121.223 -0.482 0.000 2.693 277 L HA 0.325 4.667 4.340 0.004 0.000 0.235 277 L C 1.396 177.858 176.870 -0.680 0.000 1.127 277 L CA 0.095 54.553 54.840 -0.637 0.000 0.914 277 L CB 0.212 41.904 42.059 -0.612 0.000 1.193 277 L HN 0.585 nan 8.230 nan 0.000 0.502 278 G N 0.177 108.540 108.800 -0.728 0.000 2.550 278 G HA2 -0.353 3.610 3.960 0.004 0.000 0.277 278 G HA3 -0.353 3.610 3.960 0.004 0.000 0.277 278 G C -0.401 174.112 174.900 -0.646 0.000 1.190 278 G CA -0.105 44.530 45.100 -0.775 0.000 0.971 278 G HN 0.083 nan 8.290 nan 0.000 0.559 279 Y N 0.767 121.008 120.300 -0.099 0.000 2.442 279 Y HA 0.527 5.079 4.550 0.004 0.000 0.330 279 Y C 1.330 177.142 175.900 -0.147 0.000 1.129 279 Y CA -0.111 57.999 58.100 0.017 0.000 1.365 279 Y CB 0.514 39.010 38.460 0.060 0.000 1.233 279 Y HN 0.432 nan 8.280 nan 0.000 0.529 280 I N 5.537 126.143 120.570 0.061 0.000 2.342 280 I HA 0.299 4.471 4.170 0.004 0.000 0.291 280 I C -0.353 175.765 176.117 0.002 0.000 1.010 280 I CA -0.083 61.183 61.300 -0.057 0.000 1.308 280 I CB 0.501 38.485 38.000 -0.026 0.000 1.400 280 I HN 0.419 nan 8.210 nan 0.000 0.488 281 L N 4.367 125.581 121.223 -0.015 0.000 2.303 281 L HA 0.421 4.764 4.340 0.004 0.000 0.256 281 L C 1.221 178.121 176.870 0.051 0.000 1.034 281 L CA -0.624 54.211 54.840 -0.008 0.000 0.832 281 L CB 1.946 43.990 42.059 -0.024 0.000 1.403 281 L HN 0.482 nan 8.230 nan 0.000 0.419 282 T N -1.065 113.491 114.554 0.002 0.000 2.652 282 T HA -0.184 4.168 4.350 0.004 0.000 0.267 282 T C 0.554 175.296 174.700 0.070 0.000 1.039 282 T CA 1.184 63.291 62.100 0.010 0.000 1.153 282 T CB -0.134 68.729 68.868 -0.009 0.000 0.863 282 T HN 0.503 nan 8.240 nan 0.000 0.428 283 C N 2.733 122.082 119.300 0.082 0.000 2.285 283 C HA 0.374 4.836 4.460 0.004 0.000 0.335 283 C C -1.338 173.740 174.990 0.147 0.000 1.267 283 C CA -2.199 56.888 59.018 0.116 0.000 1.762 283 C CB 0.791 28.584 27.740 0.089 0.000 2.365 283 C HN 0.323 nan 8.230 nan 0.000 0.527 284 P HA -0.142 nan 4.420 nan 0.000 0.222 284 P C 1.420 178.847 177.300 0.212 0.000 1.142 284 P CA 1.667 64.910 63.100 0.237 0.000 0.788 284 P CB 0.066 31.971 31.700 0.343 0.000 0.767 285 S N -2.379 113.411 115.700 0.152 0.000 2.522 285 S HA 0.018 4.490 4.470 0.004 0.000 0.227 285 S C 1.343 176.033 174.600 0.150 0.000 0.986 285 S CA 0.437 58.717 58.200 0.132 0.000 0.929 285 S CB -0.722 62.501 63.200 0.039 0.000 0.769 285 S HN 0.073 nan 8.310 nan 0.000 0.529 286 N N 0.981 119.728 118.700 0.077 0.000 2.275 286 N HA 0.314 5.056 4.740 0.004 0.000 0.236 286 N C -0.628 174.844 175.510 -0.063 0.000 1.154 286 N CA -0.197 52.865 53.050 0.019 0.000 0.866 286 N CB 0.185 38.680 38.487 0.012 0.000 1.093 286 N HN 0.275 nan 8.380 nan 0.000 0.515 287 L N 0.073 121.206 121.223 -0.150 0.000 2.468 287 L HA 0.316 4.658 4.340 0.004 0.000 0.253 287 L C 1.872 178.486 176.870 -0.426 0.000 1.237 287 L CA 1.070 55.709 54.840 -0.335 0.000 0.823 287 L CB -0.532 41.228 42.059 -0.497 0.000 1.124 287 L HN 0.450 nan 8.230 nan 0.000 0.504 288 G N 0.440 108.895 108.800 -0.574 0.000 3.487 288 G HA2 -0.387 3.576 3.960 0.004 0.000 0.295 288 G HA3 -0.387 3.576 3.960 0.004 0.000 0.295 288 G C 0.792 175.458 174.900 -0.390 0.000 1.454 288 G CA 1.066 45.620 45.100 -0.909 0.000 1.039 288 G HN 0.931 nan 8.290 nan 0.000 0.624 289 T N -0.971 113.539 114.554 -0.074 0.000 2.990 289 T HA 0.457 4.810 4.350 0.004 0.000 0.250 289 T C 2.540 177.327 174.700 0.146 0.000 1.041 289 T CA 1.623 63.855 62.100 0.221 0.000 1.010 289 T CB 0.321 69.349 68.868 0.267 0.000 1.003 289 T HN 2.603 nan 8.240 nan 0.000 0.499 290 G N 1.737 110.560 108.800 0.038 0.000 2.337 290 G HA2 -0.263 3.699 3.960 0.004 0.000 0.290 290 G HA3 -0.263 3.699 3.960 0.004 0.000 0.290 290 G C -0.069 174.852 174.900 0.035 0.000 1.003 290 G CA 0.786 45.898 45.100 0.019 0.000 0.825 290 G HN 0.815 nan 8.290 nan 0.000 0.509 291 L N -0.693 120.562 121.223 0.053 0.000 2.309 291 L HA 0.808 5.150 4.340 0.004 0.000 0.282 291 L C 0.399 177.253 176.870 -0.028 0.000 1.036 291 L CA -1.227 53.629 54.840 0.027 0.000 0.806 291 L CB 1.136 43.237 42.059 0.070 0.000 1.220 291 L HN 0.160 nan 8.230 nan 0.000 0.429 292 R N 4.572 125.030 120.500 -0.070 0.000 2.473 292 R HA 0.671 5.013 4.340 0.004 0.000 0.303 292 R C -1.574 174.653 176.300 -0.121 0.000 1.002 292 R CA -0.470 55.581 56.100 -0.081 0.000 0.884 292 R CB 1.544 31.806 30.300 -0.062 0.000 1.173 292 R HN 0.742 nan 8.270 nan 0.000 0.464 293 A N 2.803 125.546 122.820 -0.129 0.000 2.287 293 A HA 0.777 5.099 4.320 0.004 0.000 0.317 293 A C -0.471 177.050 177.584 -0.104 0.000 1.220 293 A CA -0.412 51.539 52.037 -0.143 0.000 0.835 293 A CB 1.568 20.458 19.000 -0.183 0.000 1.180 293 A HN 0.829 nan 8.150 nan 0.000 0.500 294 G N -0.069 108.685 108.800 -0.077 0.000 2.708 294 G HA2 0.776 4.739 3.960 0.004 0.000 0.289 294 G HA3 0.776 4.739 3.960 0.004 0.000 0.289 294 G C -0.956 173.932 174.900 -0.020 0.000 1.416 294 G CA 0.043 45.108 45.100 -0.058 0.000 0.829 294 G HN 1.884 nan 8.290 nan 0.000 0.480 295 V N -2.818 117.085 119.914 -0.019 0.000 3.049 295 V HA 0.702 4.825 4.120 0.004 0.000 0.309 295 V C -1.314 174.787 176.094 0.010 0.000 1.148 295 V CA -1.307 61.018 62.300 0.041 0.000 0.990 295 V CB 1.651 33.503 31.823 0.049 0.000 1.039 295 V HN 0.776 nan 8.190 nan 0.000 0.430 296 H N 3.027 122.124 119.070 0.045 0.000 2.690 296 H HA 0.730 5.288 4.556 0.004 0.000 0.289 296 H C -0.353 175.023 175.328 0.080 0.000 1.089 296 H CA 0.071 56.152 56.048 0.056 0.000 1.299 296 H CB 1.257 31.032 29.762 0.021 0.000 1.405 296 H HN 0.860 nan 8.280 nan 0.000 0.463 297 I N 2.577 123.256 120.570 0.182 0.000 2.569 297 I HA 0.338 4.511 4.170 0.004 0.000 0.296 297 I C -0.851 175.404 176.117 0.230 0.000 1.028 297 I CA -1.055 60.363 61.300 0.197 0.000 1.082 297 I CB 1.270 39.376 38.000 0.177 0.000 1.264 297 I HN 0.399 nan 8.210 nan 0.000 0.429 298 K N 7.167 127.687 120.400 0.200 0.000 2.267 298 K HA 0.394 4.716 4.320 0.004 0.000 0.282 298 K C -1.063 175.675 176.600 0.230 0.000 1.078 298 K CA -0.419 55.966 56.287 0.163 0.000 0.903 298 K CB 0.844 33.364 32.500 0.033 0.000 1.111 298 K HN 0.331 nan 8.250 nan 0.000 0.475 299 L N 5.949 127.328 121.223 0.260 0.000 2.783 299 L HA 0.186 4.529 4.340 0.004 0.000 0.265 299 L C -1.637 175.314 176.870 0.136 0.000 1.398 299 L CA -1.782 53.150 54.840 0.154 0.000 0.802 299 L CB 0.941 42.954 42.059 -0.077 0.000 1.126 299 L HN 0.425 nan 8.230 nan 0.000 0.529 300 P HA -0.221 nan 4.420 nan 0.000 0.216 300 P C 1.135 178.373 177.300 -0.104 0.000 1.150 300 P CA 1.609 64.678 63.100 -0.051 0.000 0.843 300 P CB 0.346 31.938 31.700 -0.179 0.000 0.787 301 H N 0.731 119.811 119.070 0.017 0.000 2.260 301 H HA 0.003 4.562 4.556 0.004 0.000 0.304 301 H C 2.132 177.438 175.328 -0.036 0.000 1.059 301 H CA 1.466 57.516 56.048 0.003 0.000 1.305 301 H CB -0.974 28.795 29.762 0.012 0.000 1.388 301 H HN 0.138 nan 8.280 nan 0.000 0.496 302 L N -0.536 120.692 121.223 0.008 0.000 2.633 302 L HA 0.196 4.538 4.340 0.004 0.000 0.235 302 L C 2.133 178.751 176.870 -0.420 0.000 1.163 302 L CA 0.987 55.739 54.840 -0.146 0.000 0.859 302 L CB -0.710 41.208 42.059 -0.234 0.000 0.973 302 L HN 0.080 nan 8.230 nan 0.000 0.451 303 G N 0.742 109.317 108.800 -0.375 0.000 2.534 303 G HA2 -0.114 3.849 3.960 0.004 0.000 0.217 303 G HA3 -0.114 3.849 3.960 0.004 0.000 0.217 303 G C 1.520 176.412 174.900 -0.015 0.000 1.128 303 G CA 0.280 45.182 45.100 -0.329 0.000 0.784 303 G HN 0.476 nan 8.290 nan 0.000 0.542 304 K N -0.683 119.730 120.400 0.021 0.000 2.358 304 K HA 0.153 4.475 4.320 0.004 0.000 0.200 304 K C 0.238 176.884 176.600 0.077 0.000 1.030 304 K CA -0.502 55.823 56.287 0.064 0.000 1.097 304 K CB 0.419 32.951 32.500 0.054 0.000 0.862 304 K HN 0.370 nan 8.250 nan 0.000 0.534 305 H N 1.936 121.010 119.070 0.006 0.000 2.771 305 H HA -0.050 4.508 4.556 0.004 0.000 0.364 305 H C 1.334 176.704 175.328 0.069 0.000 1.133 305 H CA 0.673 56.743 56.048 0.037 0.000 1.423 305 H CB 1.009 30.789 29.762 0.031 0.000 1.425 305 H HN 0.164 nan 8.280 nan 0.000 0.606 306 E N 2.538 122.560 120.200 -0.296 0.000 2.274 306 E HA -0.153 4.200 4.350 0.004 0.000 0.194 306 E C 0.722 177.376 176.600 0.088 0.000 0.996 306 E CA 0.790 57.132 56.400 -0.097 0.000 0.840 306 E CB 0.246 29.836 29.700 -0.184 0.000 0.772 306 E HN 0.402 nan 8.360 nan 0.000 0.491 307 K N -0.169 120.426 120.400 0.324 0.000 2.352 307 K HA 0.030 4.352 4.320 0.004 0.000 0.194 307 K C 1.523 178.263 176.600 0.232 0.000 1.038 307 K CA -0.063 56.393 56.287 0.281 0.000 1.023 307 K CB -0.288 32.399 32.500 0.311 0.000 0.840 307 K HN 0.124 nan 8.250 nan 0.000 0.519 308 F N 3.008 123.012 119.950 0.089 0.000 2.111 308 F HA -0.339 4.191 4.527 0.004 0.000 0.300 308 F C 1.974 177.750 175.800 -0.041 0.000 1.088 308 F CA 1.597 59.586 58.000 -0.019 0.000 1.243 308 F CB -0.474 38.492 39.000 -0.057 0.000 0.996 308 F HN -0.057 nan 8.300 nan 0.000 0.483 309 S N -0.564 115.123 115.700 -0.022 0.000 2.370 309 S HA -0.262 4.211 4.470 0.004 0.000 0.226 309 S C 1.846 176.368 174.600 -0.131 0.000 1.033 309 S CA 1.525 59.648 58.200 -0.128 0.000 1.011 309 S CB -0.455 62.730 63.200 -0.025 0.000 0.852 309 S HN 0.485 nan 8.310 nan 0.000 0.457 310 E N 1.091 121.258 120.200 -0.056 0.000 2.216 310 E HA -0.019 4.333 4.350 0.004 0.000 0.192 310 E C 1.791 178.349 176.600 -0.071 0.000 0.988 310 E CA 0.524 56.896 56.400 -0.046 0.000 0.834 310 E CB -0.206 29.493 29.700 -0.002 0.000 0.772 310 E HN 0.283 nan 8.360 nan 0.000 0.479 311 V N 0.429 120.292 119.914 -0.085 0.000 2.307 311 V HA -0.205 3.918 4.120 0.004 0.000 0.245 311 V C 2.171 178.168 176.094 -0.162 0.000 1.045 311 V CA 1.195 63.439 62.300 -0.093 0.000 1.024 311 V CB -0.503 31.292 31.823 -0.047 0.000 0.651 311 V HN 0.259 nan 8.190 nan 0.000 0.449 312 L N 0.422 121.468 121.223 -0.295 0.000 1.989 312 L HA -0.214 4.128 4.340 0.004 0.000 0.211 312 L C 2.466 179.218 176.870 -0.197 0.000 1.071 312 L CA 2.296 56.945 54.840 -0.318 0.000 0.749 312 L CB -1.215 40.553 42.059 -0.485 0.000 0.890 312 L HN 0.416 nan 8.230 nan 0.000 0.431 313 K N -0.402 119.900 120.400 -0.163 0.000 2.044 313 K HA -0.221 4.101 4.320 0.004 0.000 0.210 313 K C 2.231 178.782 176.600 -0.081 0.000 1.049 313 K CA 1.712 57.936 56.287 -0.105 0.000 0.927 313 K CB -0.115 32.339 32.500 -0.076 0.000 0.713 313 K HN 0.154 nan 8.250 nan 0.000 0.443 314 R N 0.112 120.567 120.500 -0.075 0.000 2.120 314 R HA -0.025 4.317 4.340 0.004 0.000 0.234 314 R C 2.157 178.420 176.300 -0.062 0.000 1.123 314 R CA 1.393 57.461 56.100 -0.054 0.000 0.975 314 R CB -0.183 30.091 30.300 -0.043 0.000 0.866 314 R HN 0.252 nan 8.270 nan 0.000 0.446 315 L N -0.145 121.026 121.223 -0.087 0.000 2.558 315 L HA 0.127 4.469 4.340 0.004 0.000 0.225 315 L C 0.377 177.177 176.870 -0.117 0.000 1.128 315 L CA 0.147 54.931 54.840 -0.094 0.000 0.868 315 L CB 0.036 42.035 42.059 -0.100 0.000 1.006 315 L HN 0.178 nan 8.230 nan 0.000 0.454 316 R N 0.072 120.499 120.500 -0.122 0.000 3.532 316 R HA -0.132 4.210 4.340 0.004 0.000 0.284 316 R C -0.625 175.581 176.300 -0.157 0.000 1.140 316 R CA 0.307 56.321 56.100 -0.144 0.000 0.768 316 R CB -1.974 28.209 30.300 -0.195 0.000 1.252 316 R HN 0.285 nan 8.270 nan 0.000 0.454 317 L N 0.345 121.477 121.223 -0.151 0.000 2.313 317 L HA 0.512 4.854 4.340 0.004 0.000 0.268 317 L C 0.486 177.264 176.870 -0.154 0.000 1.010 317 L CA -0.856 53.894 54.840 -0.150 0.000 0.814 317 L CB 1.823 43.790 42.059 -0.153 0.000 1.304 317 L HN 0.150 nan 8.230 nan 0.000 0.441 318 Q N 0.966 120.687 119.800 -0.132 0.000 2.421 318 Q HA 0.632 4.974 4.340 0.004 0.000 0.280 318 Q C -1.787 174.158 176.000 -0.091 0.000 1.085 318 Q CA -1.066 54.668 55.803 -0.116 0.000 0.807 318 Q CB 3.021 31.710 28.738 -0.081 0.000 1.405 318 Q HN 0.643 nan 8.270 nan 0.000 0.419 319 K N 0.610 120.972 120.400 -0.064 0.000 2.346 319 K HA 0.859 5.181 4.320 0.004 0.000 0.238 319 K C -0.752 175.881 176.600 0.054 0.000 1.039 319 K CA -0.993 55.305 56.287 0.019 0.000 0.861 319 K CB 2.336 34.883 32.500 0.078 0.000 1.278 319 K HN 0.984 nan 8.250 nan 0.000 0.460 320 R N -1.157 119.406 120.500 0.106 0.000 3.086 320 R HA 0.544 4.886 4.340 0.004 0.000 0.286 320 R C -1.315 175.017 176.300 0.053 0.000 0.958 320 R CA -0.728 55.415 56.100 0.072 0.000 0.822 320 R CB 0.232 30.545 30.300 0.022 0.000 1.382 320 R HN 1.045 nan 8.270 nan 0.000 0.519 331 G N -0.483 108.185 108.800 -0.219 0.000 3.181 331 G HA2 0.485 4.447 3.960 0.004 0.000 0.219 331 G HA3 0.485 4.447 3.960 0.004 0.000 0.219 331 G C 1.099 175.899 174.900 -0.166 0.000 1.182 331 G CA 0.950 45.958 45.100 -0.153 0.000 0.791 331 G HN 2.137 nan 8.290 nan 0.000 0.537 332 G N -1.432 107.214 108.800 -0.258 0.000 2.176 332 G HA2 -0.225 3.738 3.960 0.004 0.000 0.232 332 G HA3 -0.225 3.738 3.960 0.004 0.000 0.232 332 G C 0.093 174.887 174.900 -0.176 0.000 0.986 332 G CA 0.059 45.059 45.100 -0.168 0.000 0.643 332 G HN 0.720 nan 8.290 nan 0.000 0.522 333 V N 1.768 121.488 119.914 -0.323 0.000 2.347 333 V HA 0.751 4.874 4.120 0.004 0.000 0.280 333 V C -0.121 175.780 176.094 -0.322 0.000 1.021 333 V CA -0.578 61.627 62.300 -0.157 0.000 0.847 333 V CB 0.745 32.537 31.823 -0.051 0.000 0.990 333 V HN 0.223 nan 8.190 nan 0.000 0.444 334 F N 1.878 121.842 119.950 0.023 0.000 2.556 334 F HA 0.523 5.053 4.527 0.004 0.000 0.327 334 F C 0.280 176.031 175.800 -0.082 0.000 1.059 334 F CA -1.146 56.860 58.000 0.010 0.000 0.953 334 F CB 1.263 40.315 39.000 0.086 0.000 1.227 334 F HN 0.341 nan 8.300 nan 0.000 0.478 335 D N 1.724 122.159 120.400 0.058 0.000 2.412 335 D HA 0.387 5.029 4.640 0.004 0.000 0.224 335 D C -1.285 174.997 176.300 -0.031 0.000 1.093 335 D CA 0.009 53.906 54.000 -0.171 0.000 0.850 335 D CB 1.222 41.880 40.800 -0.237 0.000 1.046 335 D HN 0.204 nan 8.370 nan 0.000 0.507 336 V N 3.381 123.277 119.914 -0.030 0.000 2.417 336 V HA 0.562 4.685 4.120 0.004 0.000 0.291 336 V C 0.271 176.330 176.094 -0.059 0.000 1.024 336 V CA -0.452 61.834 62.300 -0.024 0.000 0.861 336 V CB 1.464 33.291 31.823 0.005 0.000 0.985 336 V HN 0.702 nan 8.190 nan 0.000 0.436 337 S N 3.355 119.011 115.700 -0.072 0.000 2.685 337 S HA 0.544 5.016 4.470 0.004 0.000 0.282 337 S C -0.806 173.734 174.600 -0.099 0.000 1.159 337 S CA -1.097 57.052 58.200 -0.084 0.000 0.833 337 S CB 1.683 64.836 63.200 -0.078 0.000 1.151 337 S HN 0.766 nan 8.310 nan 0.000 0.485 338 N N 0.284 118.917 118.700 -0.112 0.000 2.479 338 N HA 0.264 5.007 4.740 0.004 0.000 0.257 338 N C 0.727 176.169 175.510 -0.114 0.000 1.232 338 N CA 0.007 52.977 53.050 -0.134 0.000 0.920 338 N CB 1.006 39.402 38.487 -0.151 0.000 1.105 338 N HN 0.859 nan 8.380 nan 0.000 0.444 339 A N 0.908 123.651 122.820 -0.128 0.000 2.169 339 A HA 0.067 4.390 4.320 0.004 0.000 0.210 339 A C 0.294 177.836 177.584 -0.071 0.000 1.168 339 A CA 0.150 52.132 52.037 -0.093 0.000 0.813 339 A CB 0.102 19.046 19.000 -0.094 0.000 0.861 339 A HN 0.733 nan 8.150 nan 0.000 0.481 340 D N -0.810 119.519 120.400 -0.119 0.000 2.294 340 D HA 0.440 5.083 4.640 0.004 0.000 0.250 340 D C 0.476 176.779 176.300 0.005 0.000 1.058 340 D CA -0.365 53.601 54.000 -0.057 0.000 0.950 340 D CB 1.172 41.831 40.800 -0.235 0.000 1.158 340 D HN 0.052 nan 8.370 nan 0.000 0.453 341 R N 0.086 120.637 120.500 0.085 0.000 2.716 341 R HA 0.268 4.610 4.340 0.004 0.000 0.186 341 R C 0.021 176.306 176.300 -0.026 0.000 0.830 341 R CA -0.087 56.037 56.100 0.041 0.000 1.059 341 R CB 0.676 31.005 30.300 0.048 0.000 1.531 341 R HN 0.336 nan 8.270 nan 0.000 0.633 342 L N 0.607 121.744 121.223 -0.144 0.000 2.341 342 L HA 0.472 4.815 4.340 0.004 0.000 0.278 342 L C 0.339 177.132 176.870 -0.127 0.000 1.005 342 L CA 0.294 54.895 54.840 -0.399 0.000 0.818 342 L CB 1.834 43.260 42.059 -1.056 0.000 1.259 342 L HN 0.626 nan 8.230 nan 0.000 0.418 343 G N 2.879 111.744 108.800 0.108 0.000 2.201 343 G HA2 -0.234 3.729 3.960 0.004 0.000 0.212 343 G HA3 -0.234 3.729 3.960 0.004 0.000 0.212 343 G C -0.420 174.314 174.900 -0.278 0.000 0.994 343 G CA -0.339 44.774 45.100 0.021 0.000 0.644 343 G HN 0.413 nan 8.290 nan 0.000 0.508 344 F N 1.326 121.302 119.950 0.044 0.000 2.599 344 F HA 0.705 5.234 4.527 0.004 0.000 0.311 344 F C 0.726 176.510 175.800 -0.026 0.000 1.076 344 F CA -0.384 57.612 58.000 -0.007 0.000 0.937 344 F CB 1.942 40.954 39.000 0.019 0.000 1.282 344 F HN 0.267 nan 8.300 nan 0.000 0.460 345 S N 0.175 115.949 115.700 0.124 0.000 2.645 345 S HA 0.297 4.769 4.470 0.004 0.000 0.266 345 S C 0.770 175.485 174.600 0.192 0.000 1.258 345 S CA -0.485 57.777 58.200 0.103 0.000 0.990 345 S CB 1.254 64.496 63.200 0.070 0.000 0.967 345 S HN 0.638 nan 8.310 nan 0.000 0.556 346 E N 0.503 120.851 120.200 0.248 0.000 2.085 346 E HA -0.085 4.268 4.350 0.004 0.000 0.194 346 E C 1.971 178.635 176.600 0.106 0.000 0.994 346 E CA 1.310 57.867 56.400 0.260 0.000 0.801 346 E CB -0.746 29.236 29.700 0.471 0.000 0.743 346 E HN 0.474 nan 8.360 nan 0.000 0.453 347 V N 1.245 121.255 119.914 0.159 0.000 2.295 347 V HA -0.285 3.837 4.120 0.004 0.000 0.246 347 V C 1.980 178.043 176.094 -0.052 0.000 1.049 347 V CA 2.099 64.412 62.300 0.022 0.000 1.024 347 V CB -0.491 31.419 31.823 0.146 0.000 0.648 347 V HN 0.297 nan 8.190 nan 0.000 0.447 348 E N -0.058 120.165 120.200 0.038 0.000 2.110 348 E HA -0.196 4.156 4.350 0.004 0.000 0.193 348 E C 2.224 178.809 176.600 -0.025 0.000 0.988 348 E CA 1.244 57.676 56.400 0.053 0.000 0.804 348 E CB -0.206 29.606 29.700 0.188 0.000 0.745 348 E HN 0.519 nan 8.360 nan 0.000 0.458 349 L N 0.469 121.665 121.223 -0.045 0.000 2.027 349 L HA -0.155 4.187 4.340 0.004 0.000 0.206 349 L C 2.498 179.256 176.870 -0.185 0.000 1.074 349 L CA 0.735 55.496 54.840 -0.131 0.000 0.745 349 L CB -0.417 41.591 42.059 -0.085 0.000 0.898 349 L HN 0.033 nan 8.230 nan 0.000 0.433 350 V N -0.440 119.316 119.914 -0.264 0.000 2.407 350 V HA -0.284 3.838 4.120 0.004 0.000 0.248 350 V C 2.432 178.377 176.094 -0.249 0.000 1.055 350 V CA 1.691 63.779 62.300 -0.353 0.000 1.049 350 V CB -0.488 30.890 31.823 -0.743 0.000 0.662 350 V HN 0.435 nan 8.190 nan 0.000 0.455 351 Q N -0.054 119.627 119.800 -0.200 0.000 2.124 351 Q HA -0.147 4.196 4.340 0.004 0.000 0.202 351 Q C 2.062 178.001 176.000 -0.102 0.000 0.977 351 Q CA 1.922 57.652 55.803 -0.122 0.000 0.850 351 Q CB -0.359 28.336 28.738 -0.072 0.000 0.901 351 Q HN 0.597 nan 8.270 nan 0.000 0.429 352 M N -1.308 118.223 119.600 -0.116 0.000 2.394 352 M HA -0.097 4.386 4.480 0.004 0.000 0.264 352 M C 1.685 177.915 176.300 -0.116 0.000 1.073 352 M CA 0.639 55.870 55.300 -0.116 0.000 1.111 352 M CB 0.217 32.721 32.600 -0.160 0.000 1.401 352 M HN 0.072 nan 8.290 nan 0.000 0.448 353 V N -0.898 118.940 119.914 -0.126 0.000 2.488 353 V HA -0.137 3.986 4.120 0.004 0.000 0.246 353 V C 2.210 178.253 176.094 -0.085 0.000 1.046 353 V CA 1.064 63.299 62.300 -0.109 0.000 1.053 353 V CB -0.203 31.547 31.823 -0.120 0.000 0.679 353 V HN 0.218 nan 8.190 nan 0.000 0.458 354 V N 0.408 120.269 119.914 -0.088 0.000 2.307 354 V HA -0.226 3.897 4.120 0.004 0.000 0.245 354 V C 2.266 178.329 176.094 -0.052 0.000 1.045 354 V CA 2.227 64.489 62.300 -0.063 0.000 1.024 354 V CB -0.594 31.191 31.823 -0.063 0.000 0.651 354 V HN 0.557 nan 8.190 nan 0.000 0.449 355 D N 0.526 120.892 120.400 -0.056 0.000 2.123 355 D HA -0.078 4.564 4.640 0.004 0.000 0.200 355 D C 2.189 178.458 176.300 -0.051 0.000 0.976 355 D CA 1.548 55.520 54.000 -0.047 0.000 0.831 355 D CB -0.598 40.176 40.800 -0.043 0.000 0.974 355 D HN 0.467 nan 8.370 nan 0.000 0.469 356 G N 0.664 109.428 108.800 -0.060 0.000 2.422 356 G HA2 -0.165 3.797 3.960 0.004 0.000 0.218 356 G HA3 -0.165 3.797 3.960 0.004 0.000 0.218 356 G C 1.837 176.706 174.900 -0.051 0.000 1.140 356 G CA 0.406 45.469 45.100 -0.062 0.000 0.775 356 G HN 0.210 nan 8.290 nan 0.000 0.545 357 V N 1.737 121.623 119.914 -0.046 0.000 2.323 357 V HA -0.130 3.993 4.120 0.004 0.000 0.244 357 V C 2.863 178.929 176.094 -0.046 0.000 1.041 357 V CA 2.293 64.573 62.300 -0.033 0.000 1.025 357 V CB -0.258 31.552 31.823 -0.022 0.000 0.656 357 V HN 0.624 nan 8.190 nan 0.000 0.451 358 K N 0.245 120.615 120.400 -0.051 0.000 2.283 358 K HA -0.154 4.169 4.320 0.004 0.000 0.202 358 K C 2.085 178.639 176.600 -0.077 0.000 1.048 358 K CA 1.469 57.715 56.287 -0.067 0.000 0.948 358 K CB -0.400 32.068 32.500 -0.053 0.000 0.742 358 K HN 0.381 nan 8.250 nan 0.000 0.458 359 L N 1.166 122.352 121.223 -0.061 0.000 2.044 359 L HA -0.028 4.315 4.340 0.004 0.000 0.205 359 L C 2.067 178.899 176.870 -0.064 0.000 1.075 359 L CA 1.124 55.928 54.840 -0.059 0.000 0.747 359 L CB -0.418 41.612 42.059 -0.048 0.000 0.903 359 L HN 0.061 nan 8.230 nan 0.000 0.435 360 L N -0.261 120.933 121.223 -0.048 0.000 2.127 360 L HA -0.224 4.119 4.340 0.004 0.000 0.211 360 L C 2.339 179.162 176.870 -0.079 0.000 1.089 360 L CA 1.833 56.657 54.840 -0.025 0.000 0.757 360 L CB -0.599 41.471 42.059 0.017 0.000 0.899 360 L HN 0.297 nan 8.230 nan 0.000 0.434 361 I N -1.542 118.944 120.570 -0.140 0.000 2.353 361 I HA -0.233 3.940 4.170 0.004 0.000 0.248 361 I C 2.403 178.358 176.117 -0.270 0.000 1.119 361 I CA 0.845 61.965 61.300 -0.298 0.000 1.417 361 I CB -0.237 37.534 38.000 -0.382 0.000 1.078 361 I HN 0.320 nan 8.210 nan 0.000 0.421 362 E N 1.076 121.173 120.200 -0.172 0.000 2.077 362 E HA -0.211 4.141 4.350 0.004 0.000 0.193 362 E C 2.369 178.902 176.600 -0.112 0.000 0.989 362 E CA 1.228 57.550 56.400 -0.131 0.000 0.800 362 E CB 0.053 29.697 29.700 -0.093 0.000 0.746 362 E HN 0.414 nan 8.360 nan 0.000 0.452 363 M N 0.056 119.595 119.600 -0.102 0.000 2.296 363 M HA -0.122 4.361 4.480 0.004 0.000 0.265 363 M C 2.134 178.374 176.300 -0.100 0.000 1.064 363 M CA 1.075 56.315 55.300 -0.100 0.000 1.109 363 M CB -0.116 32.429 32.600 -0.091 0.000 1.396 363 M HN -0.006 nan 8.290 nan 0.000 0.430 364 E N 1.018 121.166 120.200 -0.086 0.000 2.112 364 E HA -0.147 4.206 4.350 0.004 0.000 0.190 364 E C 1.800 178.394 176.600 -0.010 0.000 0.979 364 E CA 1.379 57.770 56.400 -0.016 0.000 0.814 364 E CB -0.051 29.676 29.700 0.044 0.000 0.762 364 E HN 0.488 nan 8.360 nan 0.000 0.460 365 Q N -0.568 119.193 119.800 -0.064 0.000 2.297 365 Q HA -0.005 4.337 4.340 0.004 0.000 0.204 365 Q C 1.984 177.947 176.000 -0.061 0.000 0.962 365 Q CA 0.499 56.280 55.803 -0.036 0.000 0.879 365 Q CB 0.146 28.844 28.738 -0.067 0.000 0.947 365 Q HN 0.100 nan 8.270 nan 0.000 0.462 366 R N 0.482 120.932 120.500 -0.083 0.000 2.062 366 R HA -0.018 4.324 4.340 0.004 0.000 0.229 366 R C 2.206 178.435 176.300 -0.118 0.000 1.128 366 R CA 0.912 56.961 56.100 -0.085 0.000 0.960 366 R CB -0.635 29.614 30.300 -0.084 0.000 0.855 366 R HN 0.295 nan 8.270 nan 0.000 0.432 367 L N 0.826 121.955 121.223 -0.158 0.000 2.191 367 L HA -0.141 4.201 4.340 0.004 0.000 0.212 367 L C 2.204 178.777 176.870 -0.495 0.000 1.103 367 L CA 1.217 55.907 54.840 -0.250 0.000 0.769 367 L CB -0.397 41.545 42.059 -0.195 0.000 0.908 367 L HN 0.234 nan 8.230 nan 0.000 0.438 368 E N -0.334 119.608 120.200 -0.430 0.000 2.028 368 E HA -0.216 4.137 4.350 0.004 0.000 0.191 368 E C 2.313 178.804 176.600 -0.182 0.000 0.988 368 E CA 0.916 57.095 56.400 -0.368 0.000 0.799 368 E CB -0.031 29.635 29.700 -0.057 0.000 0.755 368 E HN 0.429 nan 8.360 nan 0.000 0.447 369 Q N -0.937 118.796 119.800 -0.112 0.000 2.084 369 Q HA -0.115 4.227 4.340 0.004 0.000 0.202 369 Q C 1.708 177.670 176.000 -0.063 0.000 0.978 369 Q CA 1.683 57.448 55.803 -0.063 0.000 0.844 369 Q CB 0.130 28.841 28.738 -0.045 0.000 0.898 369 Q HN 0.522 nan 8.270 nan 0.000 0.426 370 G N -0.475 108.274 108.800 -0.085 0.000 2.260 370 G HA2 -0.178 3.784 3.960 0.004 0.000 0.179 370 G HA3 -0.178 3.784 3.960 0.004 0.000 0.179 370 G C -0.145 174.731 174.900 -0.039 0.000 1.002 370 G CA -0.168 44.898 45.100 -0.057 0.000 0.677 370 G HN 0.326 nan 8.290 nan 0.000 0.486 371 Q N 0.622 120.395 119.800 -0.045 0.000 2.417 371 Q HA 0.640 4.982 4.340 0.004 0.000 0.241 371 Q C 0.666 176.647 176.000 -0.032 0.000 1.008 371 Q CA 0.286 56.069 55.803 -0.033 0.000 0.901 371 Q CB 1.156 29.873 28.738 -0.035 0.000 1.259 371 Q HN 0.657 nan 8.270 nan 0.000 0.489 372 A N 1.670 124.481 122.820 -0.016 0.000 2.287 372 A HA 0.473 4.796 4.320 0.004 0.000 0.273 372 A C 0.197 177.759 177.584 -0.037 0.000 1.091 372 A CA -0.614 51.419 52.037 -0.006 0.000 0.817 372 A CB 0.098 19.110 19.000 0.019 0.000 1.069 372 A HN 0.809 nan 8.150 nan 0.000 0.492 373 I N -1.439 119.093 120.570 -0.063 0.000 2.802 373 I HA 0.348 4.521 4.170 0.004 0.000 0.307 373 I C -0.279 175.804 176.117 -0.056 0.000 1.232 373 I CA -0.200 61.042 61.300 -0.096 0.000 1.060 373 I CB 0.324 38.206 38.000 -0.197 0.000 1.866 373 I HN 0.546 nan 8.210 nan 0.000 0.568 374 D N 2.619 123.006 120.400 -0.022 0.000 2.414 374 D HA -0.134 4.509 4.640 0.004 0.000 0.237 374 D C 1.532 177.826 176.300 -0.011 0.000 0.975 374 D CA 1.274 55.272 54.000 -0.003 0.000 0.917 374 D CB 0.323 41.128 40.800 0.009 0.000 1.061 374 D HN 0.669 nan 8.370 nan 0.000 0.480 375 D N 0.560 120.951 120.400 -0.014 0.000 2.392 375 D HA -0.116 4.527 4.640 0.004 0.000 0.228 375 D C 1.869 178.157 176.300 -0.021 0.000 1.003 375 D CA 0.280 54.271 54.000 -0.015 0.000 0.917 375 D CB -0.188 40.603 40.800 -0.015 0.000 0.890 375 D HN 0.325 nan 8.370 nan 0.000 0.532 376 L N -0.895 120.310 121.223 -0.029 0.000 2.616 376 L HA 0.216 4.559 4.340 0.004 0.000 0.229 376 L C 0.979 177.830 176.870 -0.032 0.000 1.110 376 L CA -0.494 54.325 54.840 -0.035 0.000 0.884 376 L CB -0.023 42.006 42.059 -0.049 0.000 1.115 376 L HN -0.054 nan 8.230 nan 0.000 0.481 377 M N 2.535 122.119 119.600 -0.026 0.000 2.260 377 M HA 0.111 4.593 4.480 0.004 0.000 0.348 377 M C -1.970 174.319 176.300 -0.019 0.000 1.342 377 M CA -0.896 54.392 55.300 -0.020 0.000 1.040 377 M CB 0.220 32.815 32.600 -0.009 0.000 1.810 377 M HN -0.178 nan 8.290 nan 0.000 0.453 378 P HA 0.481 nan 4.420 nan 0.000 0.280 378 P C -1.719 175.572 177.300 -0.016 0.000 1.272 378 P CA -0.735 62.352 63.100 -0.021 0.000 0.819 378 P CB 1.021 32.704 31.700 -0.029 0.000 1.122 379 A N 0.780 123.593 122.820 -0.011 0.000 2.293 379 A HA 0.309 4.632 4.320 0.004 0.000 0.302 379 A C 0.267 177.847 177.584 -0.006 0.000 1.119 379 A CA -0.414 51.620 52.037 -0.006 0.000 0.823 379 A CB 0.058 19.057 19.000 -0.001 0.000 1.097 379 A HN 0.524 nan 8.150 nan 0.000 0.491 380 Q N 1.365 121.164 119.800 -0.002 0.000 2.264 380 Q HA 0.066 4.408 4.340 0.004 0.000 0.296 380 Q C -0.020 175.986 176.000 0.009 0.000 1.103 380 Q CA 1.282 57.085 55.803 -0.000 0.000 0.967 380 Q CB -0.093 28.649 28.738 0.007 0.000 1.090 380 Q HN 0.576 nan 8.270 nan 0.000 0.379 381 K N 0.000 120.401 120.400 0.002 0.000 2.780 381 K HA 0.000 4.322 4.320 0.004 0.000 0.191 381 K CA 0.000 56.298 56.287 0.018 0.000 0.838 381 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543