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 3ghg_1_C DATA FIRST_RESID 14 DATA SEQUENCE RFGSYCPTTC GIADFLSTYQ TKVDKDLQSL EDILHQVENK TSEVKQLIKA DATA SEQUENCE IQLTYNPDES SKPNMIDAAT LKSRKMLEEI MKYEASILTH DSSIRYLQEI DATA SEQUENCE YNSNNQKIVN LKEKVAQLEA QCQEPCKDTV QIHDITGKDc QDIANKGAKQ DATA SEQUENCE SGLYFIKPLK ANQQFLVYcE IDGSGNGWTV FQKRLDGSVD FKKNWIQYKE DATA SEQUENCE GFGHLSPTGT TEFWLGNEKI HLISTQSAIP YALRVELEDW NGRTSTADYA DATA SEQUENCE MFKVGPEADK YRLTYAYFAG GDAGDAFDGF DFGDDPSDKF FTSHNGMQFS DATA SEQUENCE TWDNDNDKFE GNcAEQDGSG WWMNKcHAGH LNGVYYQGGT YSKASTPNGY DATA SEQUENCE DNGIIWATWK TRWYSMKKTT MKIIPFNRLT I 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.364 176.300 0.107 0.000 0.893 14 R CA 0.000 56.193 56.100 0.155 0.000 0.921 14 R CB 0.000 30.326 30.300 0.042 0.000 0.687 15 F N 2.822 122.870 119.950 0.163 0.000 2.640 15 F HA 0.455 4.982 4.527 0.000 0.000 0.331 15 F C 1.584 177.414 175.800 0.050 0.000 1.200 15 F CA 0.538 58.590 58.000 0.086 0.000 1.278 15 F CB 0.763 39.796 39.000 0.056 0.000 1.571 15 F HN 0.457 nan 8.300 nan 0.000 0.576 16 G N 0.628 109.521 108.800 0.155 0.000 2.581 16 G HA2 -0.300 3.660 3.960 0.000 0.000 0.291 16 G HA3 -0.300 3.660 3.960 0.000 0.000 0.291 16 G C 0.247 175.237 174.900 0.150 0.000 1.277 16 G CA -0.271 44.891 45.100 0.104 0.000 0.959 16 G HN 0.427 nan 8.290 nan 0.000 0.554 17 S N -0.787 114.957 115.700 0.073 0.000 2.572 17 S HA 0.409 4.880 4.470 0.000 0.000 0.267 17 S C -0.481 174.145 174.600 0.042 0.000 1.361 17 S CA 0.545 58.793 58.200 0.081 0.000 1.009 17 S CB 0.727 63.941 63.200 0.022 0.000 0.888 17 S HN 0.577 nan 8.310 nan 0.000 0.553 18 Y N 0.006 120.316 120.300 0.016 0.000 2.349 18 Y HA 0.376 4.926 4.550 0.000 0.000 0.324 18 Y C -0.068 175.827 175.900 -0.008 0.000 1.005 18 Y CA -0.616 57.488 58.100 0.007 0.000 1.240 18 Y CB 1.034 39.499 38.460 0.009 0.000 1.117 18 Y HN 0.641 nan 8.280 nan 0.000 0.463 19 C N 4.376 123.676 119.300 -0.001 0.000 2.595 19 C HA 0.643 5.103 4.460 0.000 0.000 0.338 19 C C -1.734 173.257 174.990 0.001 0.000 1.219 19 C CA -1.350 57.666 59.018 -0.003 0.000 1.811 19 C CB 1.121 28.836 27.740 -0.042 0.000 2.313 19 C HN 0.656 nan 8.230 nan 0.000 0.499 20 P HA 0.177 nan 4.420 nan 0.000 0.274 20 P C -0.213 177.075 177.300 -0.020 0.000 1.246 20 P CA 0.129 63.225 63.100 -0.007 0.000 0.795 20 P CB 0.143 31.826 31.700 -0.028 0.000 1.006 21 T N -0.013 114.536 114.554 -0.009 0.000 2.906 21 T HA -0.013 4.337 4.350 0.000 0.000 0.329 21 T C 1.246 175.934 174.700 -0.018 0.000 1.091 21 T CA 0.702 62.794 62.100 -0.015 0.000 1.127 21 T CB -0.266 68.601 68.868 -0.003 0.000 1.035 21 T HN 0.470 nan 8.240 nan 0.000 0.547 22 T N 3.127 117.669 114.554 -0.021 0.000 2.995 22 T HA -0.044 4.307 4.350 0.000 0.000 0.269 22 T C 2.215 176.912 174.700 -0.005 0.000 1.091 22 T CA 0.828 62.918 62.100 -0.018 0.000 1.128 22 T CB -0.398 68.459 68.868 -0.019 0.000 0.891 22 T HN 0.744 nan 8.240 nan 0.000 0.492 23 C N 1.700 121.000 119.300 0.001 0.000 2.508 23 C HA 0.148 4.608 4.460 0.000 0.000 0.280 23 C C 3.195 178.200 174.990 0.025 0.000 1.262 23 C CA 0.515 59.540 59.018 0.012 0.000 1.706 23 C CB -1.436 26.310 27.740 0.010 0.000 2.078 23 C HN 0.663 nan 8.230 nan 0.000 0.480 24 G N 0.294 109.110 108.800 0.025 0.000 2.537 24 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 24 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 24 G C 1.386 176.322 174.900 0.059 0.000 1.111 24 G CA 0.673 45.800 45.100 0.046 0.000 0.748 24 G HN 0.591 nan 8.290 nan 0.000 0.564 25 I N 0.931 121.517 120.570 0.026 0.000 2.163 25 I HA -0.136 4.035 4.170 0.000 0.000 0.240 25 I C 3.191 179.356 176.117 0.080 0.000 1.081 25 I CA 1.056 62.371 61.300 0.024 0.000 1.353 25 I CB -0.195 37.799 38.000 -0.011 0.000 1.054 25 I HN 0.229 nan 8.210 nan 0.000 0.407 26 A N 0.060 122.916 122.820 0.059 0.000 2.067 26 A HA -0.197 4.123 4.320 0.000 0.000 0.219 26 A C 1.847 179.477 177.584 0.076 0.000 1.158 26 A CA 1.665 53.739 52.037 0.062 0.000 0.661 26 A CB -0.466 18.558 19.000 0.038 0.000 0.801 26 A HN 0.343 nan 8.150 nan 0.000 0.452 27 D N -0.941 119.511 120.400 0.087 0.000 2.085 27 D HA -0.096 4.544 4.640 0.000 0.000 0.199 27 D C 1.573 177.938 176.300 0.107 0.000 0.981 27 D CA 1.019 55.068 54.000 0.082 0.000 0.834 27 D CB -0.506 40.342 40.800 0.080 0.000 0.992 27 D HN 0.423 nan 8.370 nan 0.000 0.457 28 F N 1.113 121.065 119.950 0.004 0.000 2.202 28 F HA -0.172 4.356 4.527 0.000 0.000 0.301 28 F C 2.153 177.966 175.800 0.023 0.000 1.082 28 F CA 0.771 58.771 58.000 -0.001 0.000 1.313 28 F CB -0.126 38.844 39.000 -0.050 0.000 1.024 28 F HN -0.088 nan 8.300 nan 0.000 0.495 29 L N -0.647 120.706 121.223 0.216 0.000 1.961 29 L HA -0.213 4.128 4.340 0.000 0.000 0.210 29 L C 2.742 179.684 176.870 0.120 0.000 1.072 29 L CA 2.170 57.112 54.840 0.170 0.000 0.749 29 L CB -1.190 40.943 42.059 0.123 0.000 0.889 29 L HN 0.173 nan 8.230 nan 0.000 0.432 30 S N -1.466 114.277 115.700 0.071 0.000 2.380 30 S HA -0.271 4.199 4.470 0.000 0.000 0.229 30 S C 2.027 176.635 174.600 0.013 0.000 1.043 30 S CA 2.478 60.700 58.200 0.038 0.000 1.038 30 S CB -0.767 62.448 63.200 0.025 0.000 0.872 30 S HN 0.825 nan 8.310 nan 0.000 0.456 31 T N -1.246 113.299 114.554 -0.016 0.000 2.684 31 T HA -0.104 4.246 4.350 0.000 0.000 0.253 31 T C 1.736 176.402 174.700 -0.057 0.000 1.057 31 T CA 1.239 63.301 62.100 -0.063 0.000 1.162 31 T CB -1.345 67.445 68.868 -0.129 0.000 0.868 31 T HN 0.590 nan 8.240 nan 0.000 0.409 32 Y N 1.767 121.900 120.300 -0.279 0.000 2.298 32 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 32 Y C 2.865 178.707 175.900 -0.097 0.000 1.164 32 Y CA 1.832 59.793 58.100 -0.232 0.000 1.229 32 Y CB -0.332 37.923 38.460 -0.340 0.000 0.977 32 Y HN 0.371 nan 8.280 nan 0.000 0.538 33 Q N 0.044 119.899 119.800 0.092 0.000 2.050 33 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 33 Q C 1.890 177.841 176.000 -0.081 0.000 0.980 33 Q CA 2.436 58.237 55.803 -0.003 0.000 0.840 33 Q CB -0.369 28.409 28.738 0.066 0.000 0.898 33 Q HN 0.528 nan 8.270 nan 0.000 0.424 34 T N 0.779 115.298 114.554 -0.058 0.000 2.857 34 T HA -0.091 4.259 4.350 0.000 0.000 0.266 34 T C 1.711 176.356 174.700 -0.092 0.000 1.048 34 T CA 1.481 63.543 62.100 -0.063 0.000 1.139 34 T CB -0.094 68.748 68.868 -0.043 0.000 0.874 34 T HN 0.167 nan 8.240 nan 0.000 0.455 35 K N 0.902 121.232 120.400 -0.116 0.000 2.283 35 K HA 0.027 4.348 4.320 0.000 0.000 0.202 35 K C 1.831 178.331 176.600 -0.166 0.000 1.048 35 K CA 0.695 56.907 56.287 -0.126 0.000 0.948 35 K CB -0.407 32.019 32.500 -0.122 0.000 0.742 35 K HN 0.148 nan 8.250 nan 0.000 0.458 36 V N 0.291 120.058 119.914 -0.244 0.000 2.426 36 V HA -0.130 3.990 4.120 0.000 0.000 0.242 36 V C 1.416 177.424 176.094 -0.143 0.000 1.036 36 V CA 1.697 63.854 62.300 -0.238 0.000 1.044 36 V CB -0.373 31.229 31.823 -0.367 0.000 0.688 36 V HN 0.286 nan 8.190 nan 0.000 0.462 37 D N 0.093 120.420 120.400 -0.122 0.000 2.172 37 D HA -0.244 4.396 4.640 0.000 0.000 0.196 37 D C 2.068 178.330 176.300 -0.064 0.000 0.999 37 D CA 1.646 55.600 54.000 -0.077 0.000 0.856 37 D CB -0.113 40.651 40.800 -0.060 0.000 0.934 37 D HN 0.301 nan 8.370 nan 0.000 0.453 38 K N 0.474 120.832 120.400 -0.068 0.000 1.987 38 K HA -0.159 4.162 4.320 0.000 0.000 0.216 38 K C 1.336 177.905 176.600 -0.051 0.000 1.051 38 K CA 1.868 58.122 56.287 -0.055 0.000 0.942 38 K CB -0.197 32.269 32.500 -0.056 0.000 0.722 38 K HN 0.006 nan 8.250 nan 0.000 0.444 39 D N -0.211 120.152 120.400 -0.061 0.000 2.269 39 D HA -0.056 4.584 4.640 0.000 0.000 0.208 39 D C 1.349 177.623 176.300 -0.044 0.000 0.963 39 D CA 0.791 54.760 54.000 -0.050 0.000 0.864 39 D CB 0.145 40.910 40.800 -0.057 0.000 0.936 39 D HN 0.239 nan 8.370 nan 0.000 0.505 40 L N 0.082 121.274 121.223 -0.051 0.000 2.567 40 L HA 0.087 4.427 4.340 0.000 0.000 0.225 40 L C 2.057 178.909 176.870 -0.029 0.000 1.119 40 L CA 0.251 55.068 54.840 -0.039 0.000 0.871 40 L CB 0.052 42.083 42.059 -0.046 0.000 1.036 40 L HN -0.028 nan 8.230 nan 0.000 0.459 41 Q N -0.327 119.454 119.800 -0.033 0.000 2.123 41 Q HA -0.107 4.233 4.340 0.000 0.000 0.196 41 Q C 2.388 178.376 176.000 -0.020 0.000 0.958 41 Q CA 1.291 57.077 55.803 -0.027 0.000 0.841 41 Q CB 0.188 28.907 28.738 -0.031 0.000 0.915 41 Q HN 0.337 nan 8.270 nan 0.000 0.455 42 S N 0.259 115.946 115.700 -0.021 0.000 2.383 42 S HA -0.143 4.327 4.470 0.000 0.000 0.229 42 S C 1.889 176.484 174.600 -0.008 0.000 1.030 42 S CA 0.940 59.131 58.200 -0.015 0.000 1.002 42 S CB 0.060 63.249 63.200 -0.018 0.000 0.829 42 S HN 0.160 nan 8.310 nan 0.000 0.467 43 L N 2.028 123.246 121.223 -0.009 0.000 2.071 43 L HA 0.104 4.444 4.340 0.000 0.000 0.201 43 L C 2.664 179.539 176.870 0.010 0.000 1.076 43 L CA 2.095 56.934 54.840 -0.001 0.000 0.755 43 L CB -1.102 40.953 42.059 -0.005 0.000 0.915 43 L HN 0.556 nan 8.230 nan 0.000 0.445 44 E N -0.713 119.493 120.200 0.009 0.000 2.118 44 E HA -0.292 4.059 4.350 0.000 0.000 0.195 44 E C 1.537 178.167 176.600 0.049 0.000 0.992 44 E CA 1.702 58.118 56.400 0.027 0.000 0.804 44 E CB -0.369 29.340 29.700 0.015 0.000 0.741 44 E HN 0.430 nan 8.360 nan 0.000 0.458 45 D N 1.106 121.519 120.400 0.022 0.000 2.137 45 D HA -0.043 4.597 4.640 0.000 0.000 0.202 45 D C 1.907 178.235 176.300 0.047 0.000 0.970 45 D CA 0.850 54.862 54.000 0.020 0.000 0.837 45 D CB -0.068 40.723 40.800 -0.014 0.000 0.981 45 D HN 0.322 nan 8.370 nan 0.000 0.475 46 I N 0.701 121.288 120.570 0.030 0.000 3.444 46 I HA -0.035 4.135 4.170 0.000 0.000 0.287 46 I C 2.046 178.182 176.117 0.032 0.000 1.302 46 I CA 0.124 61.440 61.300 0.027 0.000 1.368 46 I CB 0.153 38.160 38.000 0.012 0.000 1.048 46 I HN 0.093 nan 8.210 nan 0.000 0.487 47 L N -0.226 121.025 121.223 0.045 0.000 2.362 47 L HA -0.010 4.330 4.340 0.000 0.000 0.204 47 L C 2.646 179.547 176.870 0.051 0.000 1.060 47 L CA 0.715 55.578 54.840 0.037 0.000 0.827 47 L CB -0.466 41.610 42.059 0.028 0.000 1.027 47 L HN 0.202 nan 8.230 nan 0.000 0.474 48 H N -0.090 118.976 119.070 -0.007 0.000 2.457 48 H HA -0.215 4.341 4.556 0.000 0.000 0.297 48 H C 1.884 177.209 175.328 -0.006 0.000 1.092 48 H CA 2.090 58.135 56.048 -0.006 0.000 1.309 48 H CB 0.448 30.206 29.762 -0.007 0.000 1.382 48 H HN 0.434 nan 8.280 nan 0.000 0.535 49 Q N -0.058 119.817 119.800 0.125 0.000 2.123 49 Q HA 0.006 4.346 4.340 0.000 0.000 0.196 49 Q C 2.544 178.549 176.000 0.008 0.000 0.958 49 Q CA 1.017 56.864 55.803 0.074 0.000 0.841 49 Q CB -0.027 28.754 28.738 0.073 0.000 0.915 49 Q HN 0.242 nan 8.270 nan 0.000 0.455 50 V N 1.548 121.464 119.914 0.004 0.000 2.626 50 V HA -0.227 3.893 4.120 0.000 0.000 0.252 50 V C 1.999 178.074 176.094 -0.031 0.000 1.067 50 V CA 2.007 64.300 62.300 -0.011 0.000 1.081 50 V CB -0.669 31.152 31.823 -0.004 0.000 0.686 50 V HN 0.570 nan 8.190 nan 0.000 0.468 51 E N 0.807 120.974 120.200 -0.056 0.000 2.112 51 E HA -0.209 4.141 4.350 0.000 0.000 0.190 51 E C 1.895 178.435 176.600 -0.100 0.000 0.979 51 E CA 1.639 57.990 56.400 -0.082 0.000 0.814 51 E CB -0.628 29.007 29.700 -0.110 0.000 0.762 51 E HN 0.509 nan 8.360 nan 0.000 0.460 52 N N 0.578 119.200 118.700 -0.130 0.000 2.309 52 N HA -0.127 4.613 4.740 0.000 0.000 0.182 52 N C 1.440 176.920 175.510 -0.049 0.000 1.018 52 N CA 1.247 54.235 53.050 -0.104 0.000 0.876 52 N CB 0.010 38.434 38.487 -0.106 0.000 0.972 52 N HN 0.268 nan 8.380 nan 0.000 0.434 53 K N -1.038 119.341 120.400 -0.035 0.000 2.166 53 K HA 0.058 4.378 4.320 0.000 0.000 0.201 53 K C 1.450 178.038 176.600 -0.021 0.000 1.052 53 K CA 0.996 57.272 56.287 -0.020 0.000 0.969 53 K CB 0.023 32.516 32.500 -0.011 0.000 0.761 53 K HN 0.079 nan 8.250 nan 0.000 0.459 54 T N 0.645 115.184 114.554 -0.026 0.000 2.746 54 T HA -0.126 4.224 4.350 0.000 0.000 0.267 54 T C 1.817 176.504 174.700 -0.023 0.000 1.039 54 T CA 1.800 63.887 62.100 -0.023 0.000 1.142 54 T CB -0.186 68.668 68.868 -0.024 0.000 0.866 54 T HN 0.387 nan 8.240 nan 0.000 0.444 55 S N 1.054 116.736 115.700 -0.029 0.000 2.489 55 S HA -0.006 4.464 4.470 0.000 0.000 0.228 55 S C 1.868 176.456 174.600 -0.020 0.000 0.995 55 S CA 0.826 59.010 58.200 -0.027 0.000 0.934 55 S CB -0.162 63.017 63.200 -0.035 0.000 0.771 55 S HN 0.699 nan 8.310 nan 0.000 0.522 56 E N 1.454 121.642 120.200 -0.019 0.000 2.042 56 E HA -0.047 4.303 4.350 0.000 0.000 0.189 56 E C 1.690 178.283 176.600 -0.011 0.000 0.974 56 E CA 0.943 57.335 56.400 -0.013 0.000 0.806 56 E CB -0.156 29.538 29.700 -0.011 0.000 0.769 56 E HN 0.329 nan 8.360 nan 0.000 0.451 57 V N 2.644 122.551 119.914 -0.012 0.000 2.720 57 V HA -0.210 3.910 4.120 0.000 0.000 0.256 57 V C 2.521 178.608 176.094 -0.011 0.000 1.082 57 V CA 1.808 64.101 62.300 -0.011 0.000 1.101 57 V CB -0.666 31.150 31.823 -0.012 0.000 0.693 57 V HN 0.313 nan 8.190 nan 0.000 0.479 58 K N 0.891 121.284 120.400 -0.011 0.000 2.097 58 K HA -0.229 4.091 4.320 0.000 0.000 0.205 58 K C 2.065 178.661 176.600 -0.007 0.000 1.050 58 K CA 1.864 58.146 56.287 -0.010 0.000 0.938 58 K CB -0.134 32.360 32.500 -0.011 0.000 0.718 58 K HN 0.550 nan 8.250 nan 0.000 0.442 59 Q N 0.369 120.165 119.800 -0.007 0.000 2.297 59 Q HA 0.008 4.348 4.340 0.000 0.000 0.204 59 Q C 2.171 178.170 176.000 -0.002 0.000 0.962 59 Q CA 0.438 56.239 55.803 -0.004 0.000 0.879 59 Q CB 0.140 28.876 28.738 -0.004 0.000 0.947 59 Q HN 0.347 nan 8.270 nan 0.000 0.462 60 L N -0.135 121.086 121.223 -0.004 0.000 2.072 60 L HA -0.131 4.209 4.340 0.000 0.000 0.205 60 L C 2.273 179.140 176.870 -0.005 0.000 1.079 60 L CA 0.774 55.611 54.840 -0.005 0.000 0.752 60 L CB -0.312 41.742 42.059 -0.008 0.000 0.906 60 L HN 0.302 nan 8.230 nan 0.000 0.436 61 I N 0.191 120.757 120.570 -0.008 0.000 2.226 61 I HA -0.319 3.851 4.170 0.000 0.000 0.245 61 I C 2.705 178.823 176.117 0.001 0.000 1.100 61 I CA 1.402 62.697 61.300 -0.008 0.000 1.374 61 I CB -0.115 37.879 38.000 -0.010 0.000 1.057 61 I HN 0.254 nan 8.210 nan 0.000 0.413 62 K N 0.957 121.360 120.400 0.004 0.000 2.103 62 K HA -0.116 4.204 4.320 0.000 0.000 0.204 62 K C 2.082 178.692 176.600 0.016 0.000 1.052 62 K CA 1.338 57.630 56.287 0.010 0.000 0.945 62 K CB -0.020 32.483 32.500 0.006 0.000 0.722 62 K HN 0.271 nan 8.250 nan 0.000 0.443 63 A N 0.966 123.794 122.820 0.013 0.000 1.970 63 A HA -0.014 4.306 4.320 0.000 0.000 0.216 63 A C 1.961 179.560 177.584 0.025 0.000 1.170 63 A CA 0.677 52.724 52.037 0.017 0.000 0.645 63 A CB -0.275 18.731 19.000 0.011 0.000 0.816 63 A HN 0.249 nan 8.150 nan 0.000 0.447 64 I N -0.313 120.269 120.570 0.020 0.000 2.394 64 I HA -0.194 3.976 4.170 0.000 0.000 0.251 64 I C 2.510 178.662 176.117 0.059 0.000 1.136 64 I CA 1.698 63.013 61.300 0.025 0.000 1.425 64 I CB -0.891 37.105 38.000 -0.007 0.000 1.079 64 I HN 0.516 nan 8.210 nan 0.000 0.425 65 Q N 0.228 120.063 119.800 0.057 0.000 2.331 65 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 65 Q C 2.023 178.089 176.000 0.110 0.000 0.944 65 Q CA 0.554 56.420 55.803 0.105 0.000 0.892 65 Q CB 0.193 28.973 28.738 0.069 0.000 0.983 65 Q HN 0.321 nan 8.270 nan 0.000 0.482 66 L N -0.487 120.776 121.223 0.068 0.000 2.313 66 L HA 0.011 4.351 4.340 0.000 0.000 0.214 66 L C 1.742 178.642 176.870 0.050 0.000 1.119 66 L CA 1.500 56.369 54.840 0.048 0.000 0.809 66 L CB -0.091 41.985 42.059 0.030 0.000 0.933 66 L HN 0.101 nan 8.230 nan 0.000 0.449 67 T N -1.992 112.604 114.554 0.069 0.000 3.014 67 T HA -0.129 4.221 4.350 0.000 0.000 0.263 67 T C 1.464 176.228 174.700 0.106 0.000 1.078 67 T CA 1.021 63.163 62.100 0.069 0.000 1.135 67 T CB -0.271 68.635 68.868 0.064 0.000 0.895 67 T HN 0.384 nan 8.240 nan 0.000 0.480 68 Y N 2.122 122.421 120.300 -0.001 0.000 2.395 68 Y HA 0.156 4.706 4.550 0.000 0.000 0.293 68 Y C 0.420 176.319 175.900 -0.001 0.000 1.123 68 Y CA 0.076 58.175 58.100 -0.001 0.000 1.227 68 Y CB -0.326 38.133 38.460 -0.002 0.000 1.012 68 Y HN 0.218 nan 8.280 nan 0.000 0.552 69 N N 0.646 119.274 118.700 -0.119 0.000 2.890 69 N HA -0.103 4.638 4.740 0.000 0.000 0.257 69 N C -2.795 172.591 175.510 -0.206 0.000 1.111 69 N CA 0.287 53.240 53.050 -0.162 0.000 0.669 69 N CB -0.786 37.599 38.487 -0.170 0.000 0.950 69 N HN 0.144 nan 8.380 nan 0.000 0.568 70 P HA -0.075 nan 4.420 nan 0.000 0.191 70 P C -0.262 176.974 177.300 -0.106 0.000 0.942 70 P CA 0.942 63.988 63.100 -0.090 0.000 1.312 70 P CB -0.963 30.723 31.700 -0.023 0.000 1.452 71 D N 0.061 120.359 120.400 -0.170 0.000 2.745 71 D HA -0.244 4.396 4.640 0.000 0.000 0.225 71 D C 0.638 176.887 176.300 -0.085 0.000 1.212 71 D CA 0.774 54.698 54.000 -0.127 0.000 0.632 71 D CB -1.133 39.619 40.800 -0.079 0.000 0.994 71 D HN 0.338 nan 8.370 nan 0.000 0.407 72 E N -0.491 119.656 120.200 -0.089 0.000 2.162 72 E HA 0.032 4.382 4.350 0.000 0.000 0.193 72 E C 0.200 176.768 176.600 -0.054 0.000 0.953 72 E CA 0.342 56.706 56.400 -0.060 0.000 0.849 72 E CB 0.386 30.055 29.700 -0.053 0.000 0.810 72 E HN 0.434 nan 8.360 nan 0.000 0.470 73 S N 0.407 116.068 115.700 -0.066 0.000 2.585 73 S HA 0.207 4.677 4.470 0.000 0.000 0.273 73 S C 0.082 174.656 174.600 -0.045 0.000 1.339 73 S CA -0.167 58.002 58.200 -0.052 0.000 1.028 73 S CB 1.262 64.429 63.200 -0.056 0.000 0.906 73 S HN -0.020 nan 8.310 nan 0.000 0.528 74 S N 1.737 117.418 115.700 -0.032 0.000 2.078 74 S HA 0.206 4.677 4.470 0.000 0.000 0.168 74 S C -0.172 174.416 174.600 -0.020 0.000 1.542 74 S CA -0.719 57.466 58.200 -0.025 0.000 1.223 74 S CB 0.074 63.262 63.200 -0.020 0.000 1.152 74 S HN 0.600 nan 8.310 nan 0.000 0.452 75 K N 4.222 124.609 120.400 -0.022 0.000 2.438 75 K HA -0.044 4.276 4.320 0.000 0.000 0.270 75 K C -2.253 174.341 176.600 -0.011 0.000 1.095 75 K CA -0.483 55.794 56.287 -0.016 0.000 1.174 75 K CB 0.167 32.658 32.500 -0.015 0.000 0.830 75 K HN 0.180 nan 8.250 nan 0.000 0.487 76 P HA 0.191 nan 4.420 nan 0.000 0.278 76 P C -0.960 176.338 177.300 -0.004 0.000 1.238 76 P CA -0.326 62.770 63.100 -0.006 0.000 0.794 76 P CB 0.695 32.392 31.700 -0.005 0.000 0.955 77 N N -1.485 117.214 118.700 -0.003 0.000 2.714 77 N HA -0.170 4.571 4.740 0.000 0.000 0.250 77 N C 0.417 175.927 175.510 -0.000 0.000 1.117 77 N CA 1.111 54.160 53.050 -0.001 0.000 0.719 77 N CB -1.833 36.654 38.487 0.000 0.000 1.081 77 N HN 0.607 nan 8.380 nan 0.000 0.557 78 M N -1.826 117.773 119.600 -0.001 0.000 2.202 78 M HA 0.296 4.777 4.480 0.000 0.000 0.316 78 M C 1.776 178.076 176.300 0.001 0.000 1.138 78 M CA -0.268 55.031 55.300 -0.000 0.000 1.151 78 M CB 0.579 33.177 32.600 -0.002 0.000 1.422 78 M HN 0.056 nan 8.290 nan 0.000 0.471 79 I N 0.512 121.084 120.570 0.002 0.000 2.236 79 I HA -0.337 3.833 4.170 0.000 0.000 0.249 79 I C 1.319 177.436 176.117 0.001 0.000 1.102 79 I CA 2.107 63.408 61.300 0.002 0.000 1.365 79 I CB -0.149 37.854 38.000 0.004 0.000 1.051 79 I HN 0.771 nan 8.210 nan 0.000 0.420 80 D N 1.265 121.665 120.400 0.000 0.000 2.117 80 D HA -0.095 4.545 4.640 0.000 0.000 0.198 80 D C 2.246 178.545 176.300 -0.003 0.000 0.982 80 D CA 1.496 55.495 54.000 -0.001 0.000 0.828 80 D CB -0.211 40.588 40.800 -0.002 0.000 0.967 80 D HN 0.538 nan 8.370 nan 0.000 0.464 81 A N 0.667 123.485 122.820 -0.003 0.000 2.067 81 A HA 0.059 4.379 4.320 0.000 0.000 0.219 81 A C 2.204 179.787 177.584 -0.002 0.000 1.158 81 A CA 1.723 53.759 52.037 -0.003 0.000 0.661 81 A CB -0.375 18.623 19.000 -0.003 0.000 0.801 81 A HN 0.222 nan 8.150 nan 0.000 0.452 82 A N -0.879 121.940 122.820 -0.002 0.000 1.854 82 A HA -0.025 4.295 4.320 0.000 0.000 0.214 82 A C 2.213 179.796 177.584 -0.003 0.000 1.192 82 A CA 1.988 54.024 52.037 -0.001 0.000 0.611 82 A CB -1.181 17.819 19.000 0.000 0.000 0.832 82 A HN 0.377 nan 8.150 nan 0.000 0.442 83 T N 0.860 115.412 114.554 -0.003 0.000 2.977 83 T HA -0.076 4.274 4.350 0.000 0.000 0.271 83 T C 1.729 176.425 174.700 -0.006 0.000 1.105 83 T CA 1.037 63.135 62.100 -0.004 0.000 1.116 83 T CB -0.230 68.636 68.868 -0.003 0.000 0.878 83 T HN 0.335 nan 8.240 nan 0.000 0.509 84 L N 1.265 122.484 121.223 -0.006 0.000 2.072 84 L HA 0.017 4.357 4.340 0.000 0.000 0.205 84 L C 1.905 178.770 176.870 -0.009 0.000 1.079 84 L CA 1.918 56.754 54.840 -0.008 0.000 0.752 84 L CB -0.556 41.499 42.059 -0.006 0.000 0.906 84 L HN 0.199 nan 8.230 nan 0.000 0.436 85 K N -0.502 119.893 120.400 -0.008 0.000 2.288 85 K HA -0.068 4.252 4.320 0.000 0.000 0.201 85 K C 2.157 178.750 176.600 -0.012 0.000 1.048 85 K CA 0.985 57.266 56.287 -0.009 0.000 0.956 85 K CB 0.081 32.578 32.500 -0.004 0.000 0.746 85 K HN 0.228 nan 8.250 nan 0.000 0.461 86 S N 0.990 116.683 115.700 -0.011 0.000 2.353 86 S HA -0.131 4.339 4.470 0.000 0.000 0.222 86 S C 1.882 176.469 174.600 -0.021 0.000 1.035 86 S CA 1.220 59.411 58.200 -0.014 0.000 1.025 86 S CB -0.048 63.146 63.200 -0.010 0.000 0.902 86 S HN 0.282 nan 8.310 nan 0.000 0.440 87 R N 1.031 121.519 120.500 -0.020 0.000 2.080 87 R HA -0.144 4.196 4.340 0.000 0.000 0.236 87 R C 2.450 178.730 176.300 -0.033 0.000 1.137 87 R CA 1.823 57.908 56.100 -0.024 0.000 0.943 87 R CB -0.328 29.960 30.300 -0.019 0.000 0.846 87 R HN 0.544 nan 8.270 nan 0.000 0.431 88 K N -0.442 119.939 120.400 -0.031 0.000 2.116 88 K HA 0.024 4.344 4.320 0.000 0.000 0.203 88 K C 1.785 178.351 176.600 -0.057 0.000 1.052 88 K CA 0.912 57.175 56.287 -0.040 0.000 0.952 88 K CB 0.039 32.522 32.500 -0.028 0.000 0.729 88 K HN 0.004 nan 8.250 nan 0.000 0.446 89 M N 1.037 120.609 119.600 -0.047 0.000 2.558 89 M HA 0.071 4.551 4.480 0.000 0.000 0.255 89 M C 1.864 178.121 176.300 -0.072 0.000 1.113 89 M CA 0.564 55.830 55.300 -0.056 0.000 1.097 89 M CB -0.624 31.960 32.600 -0.026 0.000 1.426 89 M HN 0.246 nan 8.290 nan 0.000 0.488 90 L N 0.918 122.104 121.223 -0.061 0.000 2.068 90 L HA -0.036 4.305 4.340 0.000 0.000 0.204 90 L C 2.179 178.993 176.870 -0.093 0.000 1.076 90 L CA 2.039 56.840 54.840 -0.064 0.000 0.753 90 L CB -0.964 41.069 42.059 -0.043 0.000 0.910 90 L HN 0.159 nan 8.230 nan 0.000 0.439 91 E N 0.349 120.494 120.200 -0.091 0.000 2.058 91 E HA -0.263 4.087 4.350 0.000 0.000 0.194 91 E C 2.090 178.586 176.600 -0.173 0.000 0.997 91 E CA 1.849 58.187 56.400 -0.102 0.000 0.801 91 E CB -0.202 29.452 29.700 -0.077 0.000 0.746 91 E HN 0.648 nan 8.360 nan 0.000 0.450 92 E N -0.650 119.407 120.200 -0.238 0.000 2.409 92 E HA -0.127 4.223 4.350 0.000 0.000 0.198 92 E C 1.665 177.797 176.600 -0.780 0.000 1.024 92 E CA 0.341 56.456 56.400 -0.475 0.000 0.861 92 E CB -0.041 29.402 29.700 -0.428 0.000 0.788 92 E HN 0.278 nan 8.360 nan 0.000 0.521 93 I N 0.962 121.285 120.570 -0.411 0.000 2.439 93 I HA -0.207 3.963 4.170 0.000 0.000 0.251 93 I C 2.049 178.067 176.117 -0.165 0.000 1.139 93 I CA 1.104 62.241 61.300 -0.272 0.000 1.438 93 I CB -0.021 37.915 38.000 -0.106 0.000 1.085 93 I HN 0.171 nan 8.210 nan 0.000 0.427 94 M N -0.189 119.322 119.600 -0.148 0.000 2.388 94 M HA -0.061 4.420 4.480 0.000 0.000 0.265 94 M C 1.920 178.199 176.300 -0.035 0.000 1.088 94 M CA 1.520 56.781 55.300 -0.065 0.000 1.134 94 M CB -0.729 31.838 32.600 -0.055 0.000 1.384 94 M HN 0.117 nan 8.290 nan 0.000 0.447 95 K N -0.626 119.734 120.400 -0.066 0.000 2.296 95 K HA -0.084 4.236 4.320 0.000 0.000 0.200 95 K C 1.175 177.888 176.600 0.188 0.000 1.048 95 K CA 0.877 57.182 56.287 0.029 0.000 0.966 95 K CB -0.391 32.121 32.500 0.019 0.000 0.754 95 K HN 0.291 nan 8.250 nan 0.000 0.466 96 Y N 2.825 123.118 120.300 -0.011 0.000 2.206 96 Y HA -0.067 4.483 4.550 0.000 0.000 0.292 96 Y C 2.155 178.049 175.900 -0.009 0.000 1.123 96 Y CA 1.039 59.135 58.100 -0.006 0.000 1.142 96 Y CB -0.745 37.718 38.460 0.005 0.000 1.006 96 Y HN 0.378 nan 8.280 nan 0.000 0.518 97 E N -0.060 120.234 120.200 0.156 0.000 2.472 97 E HA 0.012 4.362 4.350 0.000 0.000 0.200 97 E C 1.791 178.418 176.600 0.044 0.000 1.046 97 E CA 0.816 57.264 56.400 0.080 0.000 0.871 97 E CB -0.108 29.625 29.700 0.053 0.000 0.806 97 E HN 0.268 nan 8.360 nan 0.000 0.533 98 A N 1.099 123.943 122.820 0.040 0.000 1.956 98 A HA 0.067 4.387 4.320 0.000 0.000 0.212 98 A C 2.273 179.844 177.584 -0.022 0.000 1.188 98 A CA 0.674 52.716 52.037 0.009 0.000 0.675 98 A CB -0.136 18.868 19.000 0.007 0.000 0.845 98 A HN 0.211 nan 8.150 nan 0.000 0.455 99 S N 0.258 115.942 115.700 -0.026 0.000 2.402 99 S HA -0.098 4.372 4.470 0.000 0.000 0.229 99 S C 1.820 176.303 174.600 -0.195 0.000 1.021 99 S CA 0.956 59.071 58.200 -0.142 0.000 0.974 99 S CB -0.360 62.764 63.200 -0.126 0.000 0.800 99 S HN 0.549 nan 8.310 nan 0.000 0.484 100 I N 2.282 122.823 120.570 -0.048 0.000 2.248 100 I HA -0.192 3.979 4.170 0.000 0.000 0.248 100 I C 1.572 177.692 176.117 0.005 0.000 1.107 100 I CA 1.606 62.914 61.300 0.013 0.000 1.373 100 I CB -0.543 37.481 38.000 0.041 0.000 1.055 100 I HN 0.313 nan 8.210 nan 0.000 0.418 101 L N 0.250 121.461 121.223 -0.019 0.000 2.217 101 L HA -0.138 4.202 4.340 0.000 0.000 0.211 101 L C 2.581 179.440 176.870 -0.019 0.000 1.107 101 L CA 1.551 56.386 54.840 -0.008 0.000 0.783 101 L CB -1.213 40.840 42.059 -0.009 0.000 0.919 101 L HN 0.352 nan 8.230 nan 0.000 0.442 102 T N -4.536 109.972 114.554 -0.077 0.000 2.937 102 T HA -0.106 4.244 4.350 0.000 0.000 0.260 102 T C 1.879 176.575 174.700 -0.007 0.000 1.051 102 T CA 0.615 62.665 62.100 -0.083 0.000 1.141 102 T CB -0.316 68.452 68.868 -0.165 0.000 0.879 102 T HN 0.223 nan 8.240 nan 0.000 0.459 103 H N 1.394 120.468 119.070 0.007 0.000 2.389 103 H HA 0.077 4.633 4.556 0.000 0.000 0.299 103 H C 2.263 177.602 175.328 0.019 0.000 1.081 103 H CA 1.173 57.226 56.048 0.009 0.000 1.345 103 H CB -0.605 29.157 29.762 -0.000 0.000 1.393 103 H HN 0.423 nan 8.280 nan 0.000 0.520 104 D N 0.098 120.577 120.400 0.131 0.000 2.117 104 D HA -0.125 4.515 4.640 0.000 0.000 0.197 104 D C 2.095 178.441 176.300 0.077 0.000 0.987 104 D CA 1.097 55.147 54.000 0.084 0.000 0.829 104 D CB 0.079 40.913 40.800 0.055 0.000 0.961 104 D HN 0.223 nan 8.370 nan 0.000 0.460 105 S N -0.931 114.810 115.700 0.069 0.000 2.562 105 S HA -0.020 4.450 4.470 0.000 0.000 0.221 105 S C 1.798 176.455 174.600 0.094 0.000 0.975 105 S CA 0.899 59.139 58.200 0.067 0.000 0.918 105 S CB -0.082 63.139 63.200 0.036 0.000 0.772 105 S HN 0.154 nan 8.310 nan 0.000 0.531 106 S N 0.304 116.074 115.700 0.117 0.000 2.421 106 S HA 0.101 4.571 4.470 0.000 0.000 0.224 106 S C 1.563 176.282 174.600 0.198 0.000 1.035 106 S CA 0.415 58.706 58.200 0.152 0.000 0.953 106 S CB -0.263 63.035 63.200 0.162 0.000 0.810 106 S HN 0.437 nan 8.310 nan 0.000 0.497 107 I N 2.222 122.872 120.570 0.133 0.000 2.252 107 I HA 0.088 4.258 4.170 0.000 0.000 0.245 107 I C 2.474 178.645 176.117 0.090 0.000 1.102 107 I CA 1.081 62.436 61.300 0.091 0.000 1.385 107 I CB -0.656 37.375 38.000 0.051 0.000 1.064 107 I HN 0.249 nan 8.210 nan 0.000 0.414 108 R N -0.794 119.766 120.500 0.099 0.000 2.200 108 R HA -0.251 4.090 4.340 0.000 0.000 0.234 108 R C 2.382 178.754 176.300 0.119 0.000 1.127 108 R CA 1.491 57.644 56.100 0.088 0.000 0.989 108 R CB -0.298 30.051 30.300 0.081 0.000 0.869 108 R HN 0.479 nan 8.270 nan 0.000 0.459 109 Y N 0.138 120.454 120.300 0.028 0.000 2.177 109 Y HA -0.057 4.493 4.550 0.000 0.000 0.291 109 Y C 1.812 177.732 175.900 0.033 0.000 1.117 109 Y CA 1.169 59.286 58.100 0.028 0.000 1.114 109 Y CB -0.509 37.967 38.460 0.027 0.000 1.017 109 Y HN -0.069 nan 8.280 nan 0.000 0.505 110 L N 0.753 121.884 121.223 -0.153 0.000 2.081 110 L HA -0.306 4.034 4.340 0.000 0.000 0.212 110 L C 2.686 179.460 176.870 -0.160 0.000 1.080 110 L CA 1.989 56.667 54.840 -0.269 0.000 0.754 110 L CB -0.589 41.458 42.059 -0.021 0.000 0.893 110 L HN 0.474 nan 8.230 nan 0.000 0.433 111 Q N -0.267 119.495 119.800 -0.063 0.000 2.226 111 Q HA -0.190 4.151 4.340 0.000 0.000 0.204 111 Q C 1.071 177.080 176.000 0.015 0.000 0.975 111 Q CA 1.068 56.870 55.803 -0.001 0.000 0.866 111 Q CB 0.304 29.049 28.738 0.012 0.000 0.915 111 Q HN 0.425 nan 8.270 nan 0.000 0.440 112 E N -0.277 119.890 120.200 -0.055 0.000 2.444 112 E HA 0.017 4.367 4.350 0.000 0.000 0.191 112 E C 1.097 177.636 176.600 -0.102 0.000 1.041 112 E CA 0.004 56.374 56.400 -0.051 0.000 0.883 112 E CB 0.520 30.200 29.700 -0.033 0.000 1.024 112 E HN 0.344 nan 8.360 nan 0.000 0.470 113 I N -0.508 119.974 120.570 -0.147 0.000 2.628 113 I HA -0.107 4.063 4.170 0.000 0.000 0.255 113 I C 2.127 178.219 176.117 -0.042 0.000 1.119 113 I CA 0.386 61.605 61.300 -0.135 0.000 1.448 113 I CB -1.151 36.721 38.000 -0.213 0.000 1.133 113 I HN 0.063 nan 8.210 nan 0.000 0.438 114 Y N 2.922 123.157 120.300 -0.108 0.000 2.114 114 Y HA -0.261 4.290 4.550 0.000 0.000 0.284 114 Y C 2.337 178.205 175.900 -0.054 0.000 1.143 114 Y CA 1.946 60.004 58.100 -0.069 0.000 1.135 114 Y CB -0.313 38.111 38.460 -0.060 0.000 0.980 114 Y HN 0.193 nan 8.280 nan 0.000 0.499 115 N N -0.419 118.252 118.700 -0.048 0.000 2.142 115 N HA -0.184 4.556 4.740 0.000 0.000 0.186 115 N C 2.195 177.621 175.510 -0.140 0.000 1.023 115 N CA 1.431 54.408 53.050 -0.121 0.000 0.852 115 N CB -0.963 37.522 38.487 -0.004 0.000 0.998 115 N HN 0.410 nan 8.380 nan 0.000 0.424 116 S N 0.973 116.615 115.700 -0.096 0.000 2.359 116 S HA -0.128 4.343 4.470 0.000 0.000 0.223 116 S C 1.682 176.216 174.600 -0.109 0.000 1.039 116 S CA 1.443 59.593 58.200 -0.085 0.000 1.042 116 S CB -0.474 62.686 63.200 -0.067 0.000 0.915 116 S HN 0.368 nan 8.310 nan 0.000 0.439 117 N N 0.621 119.241 118.700 -0.133 0.000 2.223 117 N HA -0.087 4.653 4.740 0.000 0.000 0.185 117 N C 1.527 176.931 175.510 -0.176 0.000 1.016 117 N CA 1.142 54.112 53.050 -0.132 0.000 0.863 117 N CB -0.214 38.207 38.487 -0.110 0.000 0.983 117 N HN 0.439 nan 8.380 nan 0.000 0.429 118 N N 1.187 119.718 118.700 -0.281 0.000 2.058 118 N HA -0.177 4.563 4.740 0.000 0.000 0.191 118 N C 1.790 177.208 175.510 -0.152 0.000 1.037 118 N CA 0.951 53.844 53.050 -0.261 0.000 0.848 118 N CB -0.660 37.603 38.487 -0.374 0.000 1.021 118 N HN 0.218 nan 8.380 nan 0.000 0.422 119 Q N 1.598 121.319 119.800 -0.131 0.000 2.077 119 Q HA -0.074 4.267 4.340 0.000 0.000 0.206 119 Q C 1.591 177.551 176.000 -0.067 0.000 0.989 119 Q CA 1.756 57.509 55.803 -0.084 0.000 0.853 119 Q CB -0.230 28.468 28.738 -0.067 0.000 0.907 119 Q HN 0.281 nan 8.270 nan 0.000 0.418 120 K N -0.444 119.916 120.400 -0.068 0.000 2.211 120 K HA -0.064 4.256 4.320 0.000 0.000 0.203 120 K C 2.153 178.724 176.600 -0.048 0.000 1.050 120 K CA 1.044 57.300 56.287 -0.051 0.000 0.945 120 K CB -0.144 32.328 32.500 -0.046 0.000 0.732 120 K HN 0.289 nan 8.250 nan 0.000 0.451 121 I N 0.308 120.841 120.570 -0.061 0.000 2.090 121 I HA -0.322 3.848 4.170 0.000 0.000 0.236 121 I C 2.143 178.233 176.117 -0.044 0.000 1.064 121 I CA 1.062 62.331 61.300 -0.052 0.000 1.324 121 I CB -0.310 37.652 38.000 -0.064 0.000 1.044 121 I HN -0.090 nan 8.210 nan 0.000 0.399 122 V N 1.714 121.598 119.914 -0.051 0.000 2.257 122 V HA -0.440 3.681 4.120 0.000 0.000 0.257 122 V C 1.885 177.961 176.094 -0.030 0.000 1.077 122 V CA 2.934 65.210 62.300 -0.040 0.000 1.063 122 V CB -1.266 30.531 31.823 -0.042 0.000 0.664 122 V HN 0.563 nan 8.190 nan 0.000 0.450 123 N N -0.344 118.338 118.700 -0.030 0.000 2.270 123 N HA -0.118 4.622 4.740 0.000 0.000 0.181 123 N C 1.599 177.096 175.510 -0.021 0.000 1.016 123 N CA 0.948 53.984 53.050 -0.023 0.000 0.870 123 N CB -0.252 38.222 38.487 -0.023 0.000 0.979 123 N HN 0.399 nan 8.380 nan 0.000 0.431 124 L N 1.548 122.758 121.223 -0.023 0.000 2.046 124 L HA -0.087 4.253 4.340 0.000 0.000 0.208 124 L C 1.764 178.624 176.870 -0.017 0.000 1.077 124 L CA 1.742 56.571 54.840 -0.019 0.000 0.747 124 L CB -0.233 41.814 42.059 -0.021 0.000 0.896 124 L HN 0.014 nan 8.230 nan 0.000 0.432 125 K N -0.432 119.956 120.400 -0.019 0.000 2.097 125 K HA -0.188 4.132 4.320 0.000 0.000 0.205 125 K C 1.889 178.481 176.600 -0.013 0.000 1.050 125 K CA 1.548 57.826 56.287 -0.016 0.000 0.938 125 K CB -0.112 32.377 32.500 -0.018 0.000 0.718 125 K HN 0.632 nan 8.250 nan 0.000 0.442 126 E N 1.168 121.360 120.200 -0.014 0.000 2.110 126 E HA -0.215 4.136 4.350 0.000 0.000 0.193 126 E C 1.915 178.508 176.600 -0.010 0.000 0.988 126 E CA 1.107 57.500 56.400 -0.012 0.000 0.804 126 E CB -0.051 29.642 29.700 -0.012 0.000 0.745 126 E HN 0.115 nan 8.360 nan 0.000 0.458 127 K N 0.712 121.105 120.400 -0.011 0.000 2.025 127 K HA -0.084 4.236 4.320 0.000 0.000 0.207 127 K C 2.218 178.814 176.600 -0.008 0.000 1.049 127 K CA 1.205 57.487 56.287 -0.009 0.000 0.933 127 K CB -0.123 32.371 32.500 -0.010 0.000 0.714 127 K HN 0.148 nan 8.250 nan 0.000 0.438 128 V N 0.800 120.709 119.914 -0.009 0.000 2.913 128 V HA -0.114 4.007 4.120 0.000 0.000 0.260 128 V C 1.837 177.927 176.094 -0.007 0.000 1.098 128 V CA 1.686 63.981 62.300 -0.008 0.000 1.121 128 V CB -0.248 31.571 31.823 -0.008 0.000 0.714 128 V HN 0.392 nan 8.190 nan 0.000 0.487 129 A N -0.511 122.305 122.820 -0.007 0.000 1.855 129 A HA -0.235 4.085 4.320 0.000 0.000 0.215 129 A C 2.011 179.591 177.584 -0.006 0.000 1.191 129 A CA 1.887 53.920 52.037 -0.006 0.000 0.613 129 A CB -0.622 18.374 19.000 -0.007 0.000 0.829 129 A HN 0.564 nan 8.150 nan 0.000 0.442 130 Q N -0.647 119.150 119.800 -0.006 0.000 2.152 130 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 130 Q C 2.009 178.006 176.000 -0.005 0.000 0.985 130 Q CA 1.668 57.467 55.803 -0.006 0.000 0.863 130 Q CB -0.494 28.240 28.738 -0.006 0.000 0.904 130 Q HN 0.710 nan 8.270 nan 0.000 0.422 131 L N -0.039 121.181 121.223 -0.005 0.000 2.044 131 L HA -0.147 4.194 4.340 0.000 0.000 0.205 131 L C 2.233 179.101 176.870 -0.004 0.000 1.075 131 L CA 1.614 56.452 54.840 -0.004 0.000 0.747 131 L CB -0.326 41.730 42.059 -0.005 0.000 0.903 131 L HN 0.261 nan 8.230 nan 0.000 0.435 132 E N 0.359 120.556 120.200 -0.004 0.000 2.035 132 E HA -0.314 4.036 4.350 0.000 0.000 0.204 132 E C 1.762 178.360 176.600 -0.003 0.000 1.025 132 E CA 1.642 58.040 56.400 -0.004 0.000 0.835 132 E CB -0.372 29.325 29.700 -0.004 0.000 0.764 132 E HN 0.571 nan 8.360 nan 0.000 0.457 133 A N 0.203 123.021 122.820 -0.004 0.000 2.247 133 A HA -0.083 4.237 4.320 0.000 0.000 0.205 133 A C 1.525 179.107 177.584 -0.003 0.000 1.261 133 A CA 0.583 52.618 52.037 -0.003 0.000 0.853 133 A CB -0.177 18.821 19.000 -0.004 0.000 0.793 133 A HN 0.393 nan 8.150 nan 0.000 0.487 134 Q N -1.688 118.110 119.800 -0.003 0.000 2.110 134 Q HA 0.254 4.594 4.340 0.000 0.000 0.232 134 Q C -0.864 175.134 176.000 -0.003 0.000 0.810 134 Q CA 0.015 55.816 55.803 -0.003 0.000 1.083 134 Q CB 0.482 29.218 28.738 -0.004 0.000 1.193 134 Q HN 0.453 nan 8.270 nan 0.000 0.471 135 C N 1.011 120.309 119.300 -0.003 0.000 3.327 135 C HA 0.271 4.731 4.460 0.000 0.000 0.281 135 C C 0.853 175.842 174.990 -0.002 0.000 2.479 135 C CA -0.452 58.564 59.018 -0.003 0.000 1.427 135 C CB 0.354 28.093 27.740 -0.003 0.000 2.734 135 C HN 0.465 nan 8.230 nan 0.000 0.491 136 Q N 0.140 119.938 119.800 -0.002 0.000 2.514 136 Q HA 0.196 4.536 4.340 0.000 0.000 0.208 136 Q C 0.695 176.694 176.000 -0.002 0.000 0.938 136 Q CA 0.420 56.222 55.803 -0.002 0.000 0.892 136 Q CB -0.190 28.547 28.738 -0.002 0.000 1.050 136 Q HN 0.559 nan 8.270 nan 0.000 0.595 137 E N 3.011 123.210 120.200 -0.002 0.000 2.534 137 E HA -0.012 4.338 4.350 0.000 0.000 0.264 137 E C -1.788 174.811 176.600 -0.002 0.000 0.981 137 E CA -0.278 56.121 56.400 -0.002 0.000 0.948 137 E CB 0.235 29.934 29.700 -0.002 0.000 0.934 137 E HN 0.186 nan 8.360 nan 0.000 0.459 138 P HA 0.181 nan 4.420 nan 0.000 0.293 138 P C -0.322 176.976 177.300 -0.003 0.000 1.304 138 P CA -0.542 62.557 63.100 -0.002 0.000 0.767 138 P CB 0.585 32.284 31.700 -0.001 0.000 1.247 139 C N -0.173 119.125 119.300 -0.004 0.000 2.605 139 C HA 0.217 4.677 4.460 0.000 0.000 0.404 139 C C 0.943 175.929 174.990 -0.006 0.000 1.284 139 C CA -0.101 58.914 59.018 -0.005 0.000 2.199 139 C CB -0.991 26.745 27.740 -0.006 0.000 2.647 139 C HN 0.423 nan 8.230 nan 0.000 0.604 140 K N 2.231 122.627 120.400 -0.007 0.000 2.315 140 K HA 0.119 4.439 4.320 0.000 0.000 0.291 140 K C 0.015 176.609 176.600 -0.011 0.000 1.074 140 K CA 0.332 56.614 56.287 -0.008 0.000 0.936 140 K CB -0.131 32.364 32.500 -0.008 0.000 1.049 140 K HN 0.538 nan 8.250 nan 0.000 0.471 141 D N 1.422 121.814 120.400 -0.012 0.000 2.390 141 D HA -0.030 4.610 4.640 0.000 0.000 0.249 141 D C 0.890 177.179 176.300 -0.019 0.000 1.144 141 D CA 0.134 54.124 54.000 -0.017 0.000 0.880 141 D CB 1.233 42.022 40.800 -0.019 0.000 1.182 141 D HN 0.646 nan 8.370 nan 0.000 0.451 142 T N -0.345 114.195 114.554 -0.023 0.000 2.904 142 T HA -0.038 4.313 4.350 0.000 0.000 0.267 142 T C 1.197 175.877 174.700 -0.033 0.000 1.059 142 T CA 0.441 62.527 62.100 -0.023 0.000 1.137 142 T CB -0.290 68.564 68.868 -0.023 0.000 0.879 142 T HN 0.225 nan 8.240 nan 0.000 0.467 143 V N -0.104 119.784 119.914 -0.043 0.000 2.546 143 V HA 0.624 4.744 4.120 0.000 0.000 0.284 143 V C -0.705 175.342 176.094 -0.079 0.000 1.050 143 V CA -0.936 61.324 62.300 -0.066 0.000 0.981 143 V CB 1.157 32.939 31.823 -0.068 0.000 0.990 143 V HN 0.330 nan 8.190 nan 0.000 0.474 144 Q N 4.076 123.800 119.800 -0.126 0.000 2.345 144 Q HA 0.577 4.917 4.340 0.000 0.000 0.275 144 Q C -1.245 174.595 176.000 -0.266 0.000 1.063 144 Q CA -0.472 55.252 55.803 -0.133 0.000 0.819 144 Q CB 3.102 31.798 28.738 -0.071 0.000 1.356 144 Q HN 0.891 nan 8.270 nan 0.000 0.418 145 I N 3.392 123.837 120.570 -0.208 0.000 2.388 145 I HA 0.200 4.370 4.170 0.000 0.000 0.281 145 I C -0.017 175.988 176.117 -0.186 0.000 1.046 145 I CA -0.799 60.313 61.300 -0.312 0.000 1.187 145 I CB 0.408 38.272 38.000 -0.227 0.000 1.351 145 I HN 0.410 nan 8.210 nan 0.000 0.472 146 H N 4.346 123.219 119.070 -0.328 0.000 3.095 146 H HA -0.080 4.476 4.556 0.000 0.000 0.351 146 H C 0.397 175.682 175.328 -0.071 0.000 1.123 146 H CA 0.407 56.297 56.048 -0.264 0.000 1.368 146 H CB 0.344 29.778 29.762 -0.547 0.000 1.293 146 H HN 0.580 nan 8.280 nan 0.000 0.606 147 D N 0.318 120.808 120.400 0.151 0.000 2.360 147 D HA 0.111 4.751 4.640 0.000 0.000 0.210 147 D C 0.604 176.997 176.300 0.155 0.000 1.047 147 D CA -0.023 54.056 54.000 0.133 0.000 0.854 147 D CB 0.216 41.062 40.800 0.077 0.000 0.936 147 D HN 0.348 nan 8.370 nan 0.000 0.514 148 I N 0.963 121.665 120.570 0.220 0.000 2.575 148 I HA 0.204 4.374 4.170 0.000 0.000 0.285 148 I C 0.073 176.319 176.117 0.215 0.000 1.085 148 I CA 0.128 61.542 61.300 0.190 0.000 1.403 148 I CB 1.164 39.271 38.000 0.178 0.000 1.409 148 I HN -0.154 nan 8.210 nan 0.000 0.557 149 T N 3.582 118.200 114.554 0.107 0.000 2.906 149 T HA 0.724 5.074 4.350 0.000 0.000 0.295 149 T C -0.027 174.681 174.700 0.013 0.000 1.061 149 T CA -0.606 61.544 62.100 0.084 0.000 1.000 149 T CB 2.190 71.106 68.868 0.079 0.000 1.103 149 T HN 0.916 nan 8.240 nan 0.000 0.486 150 G N 0.680 109.471 108.800 -0.016 0.000 2.731 150 G HA2 0.508 4.469 3.960 0.000 0.000 0.309 150 G HA3 0.508 4.469 3.960 0.000 0.000 0.309 150 G C -0.502 174.375 174.900 -0.039 0.000 1.273 150 G CA -0.661 44.418 45.100 -0.036 0.000 0.798 150 G HN 0.451 nan 8.290 nan 0.000 0.509 151 K N -0.108 120.276 120.400 -0.027 0.000 2.379 151 K HA 0.284 4.604 4.320 0.000 0.000 0.194 151 K C -0.134 176.474 176.600 0.013 0.000 1.031 151 K CA 0.885 57.170 56.287 -0.004 0.000 1.037 151 K CB 0.355 32.866 32.500 0.019 0.000 0.824 151 K HN 0.685 nan 8.250 nan 0.000 0.516 152 D N -3.895 116.500 120.400 -0.008 0.000 2.865 152 D HA 0.051 4.691 4.640 0.000 0.000 0.343 152 D C 0.230 176.499 176.300 -0.052 0.000 1.372 152 D CA -0.689 53.322 54.000 0.019 0.000 0.862 152 D CB -0.010 40.882 40.800 0.154 0.000 1.425 152 D HN -0.184 nan 8.370 nan 0.000 0.501 153 c N -0.937 117.639 118.600 -0.040 0.000 2.467 153 c HA -0.004 4.566 4.570 0.000 0.000 0.279 153 c C 2.333 176.331 174.090 -0.154 0.000 1.347 153 c CA 1.183 57.435 56.329 -0.128 0.000 1.748 153 c CB -0.905 41.567 42.510 -0.063 0.000 1.977 153 c HN 0.663 nan 8.230 nan 0.000 0.501 154 Q N 1.965 121.699 119.800 -0.111 0.000 2.045 154 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 154 Q C 1.722 177.641 176.000 -0.136 0.000 0.991 154 Q CA 2.374 58.089 55.803 -0.145 0.000 0.851 154 Q CB -0.684 27.966 28.738 -0.147 0.000 0.911 154 Q HN 0.615 nan 8.270 nan 0.000 0.418 155 D N -0.444 119.890 120.400 -0.109 0.000 2.106 155 D HA -0.177 4.463 4.640 0.000 0.000 0.191 155 D C 1.881 178.109 176.300 -0.119 0.000 0.997 155 D CA 1.639 55.581 54.000 -0.097 0.000 0.834 155 D CB -0.338 40.421 40.800 -0.068 0.000 0.956 155 D HN 0.446 nan 8.370 nan 0.000 0.448 156 I N 0.498 120.968 120.570 -0.166 0.000 2.248 156 I HA -0.316 3.854 4.170 0.000 0.000 0.248 156 I C 2.464 178.463 176.117 -0.197 0.000 1.107 156 I CA 1.208 62.373 61.300 -0.225 0.000 1.373 156 I CB -0.430 37.303 38.000 -0.444 0.000 1.055 156 I HN 0.043 nan 8.210 nan 0.000 0.418 157 A N 0.841 123.548 122.820 -0.188 0.000 1.930 157 A HA -0.187 4.133 4.320 0.000 0.000 0.217 157 A C 2.041 179.559 177.584 -0.110 0.000 1.175 157 A CA 1.717 53.666 52.037 -0.145 0.000 0.627 157 A CB -0.528 18.388 19.000 -0.141 0.000 0.815 157 A HN 0.409 nan 8.150 nan 0.000 0.443 158 N N 0.161 118.797 118.700 -0.107 0.000 2.216 158 N HA -0.063 4.678 4.740 0.000 0.000 0.183 158 N C 1.035 176.503 175.510 -0.071 0.000 1.017 158 N CA 0.950 53.949 53.050 -0.086 0.000 0.861 158 N CB -0.301 38.135 38.487 -0.086 0.000 0.986 158 N HN 0.502 nan 8.380 nan 0.000 0.428 159 K N 0.894 121.250 120.400 -0.074 0.000 2.665 159 K HA 0.060 4.380 4.320 0.000 0.000 0.196 159 K C 0.299 176.868 176.600 -0.053 0.000 1.021 159 K CA 0.158 56.411 56.287 -0.057 0.000 1.066 159 K CB -0.397 32.071 32.500 -0.054 0.000 0.849 159 K HN 0.188 nan 8.250 nan 0.000 0.500 160 G N 1.386 110.150 108.800 -0.061 0.000 2.374 160 G HA2 -0.226 3.734 3.960 0.000 0.000 0.289 160 G HA3 -0.226 3.734 3.960 0.000 0.000 0.289 160 G C -0.202 174.670 174.900 -0.047 0.000 1.004 160 G CA 0.202 45.270 45.100 -0.052 0.000 1.292 160 G HN 0.451 nan 8.290 nan 0.000 0.502 161 A N 0.430 123.214 122.820 -0.060 0.000 2.356 161 A HA 0.959 5.279 4.320 0.000 0.000 0.323 161 A C 0.842 178.407 177.584 -0.032 0.000 1.119 161 A CA -0.332 51.682 52.037 -0.037 0.000 0.790 161 A CB 1.282 20.260 19.000 -0.037 0.000 1.273 161 A HN 0.280 nan 8.150 nan 0.000 0.452 162 K N -0.095 120.300 120.400 -0.008 0.000 2.556 162 K HA 0.141 4.461 4.320 0.000 0.000 0.201 162 K C -0.047 176.566 176.600 0.021 0.000 1.423 162 K CA 0.156 56.440 56.287 -0.005 0.000 1.010 162 K CB 0.031 32.520 32.500 -0.017 0.000 1.409 162 K HN 0.737 nan 8.250 nan 0.000 0.538 163 Q N 1.968 121.785 119.800 0.029 0.000 2.330 163 Q HA 0.133 4.473 4.340 0.000 0.000 0.279 163 Q C -0.312 175.780 176.000 0.154 0.000 1.024 163 Q CA 0.463 56.308 55.803 0.071 0.000 0.900 163 Q CB 0.856 29.620 28.738 0.043 0.000 1.221 163 Q HN -0.021 nan 8.270 nan 0.000 0.396 164 S N 0.782 116.527 115.700 0.076 0.000 2.499 164 S HA 0.766 5.236 4.470 0.000 0.000 0.279 164 S C 0.319 174.829 174.600 -0.150 0.000 1.219 164 S CA -0.008 58.172 58.200 -0.034 0.000 1.062 164 S CB 1.410 64.595 63.200 -0.026 0.000 0.978 164 S HN 0.840 nan 8.310 nan 0.000 0.489 165 G N 1.544 110.077 108.800 -0.445 0.000 2.351 165 G HA2 0.192 4.152 3.960 0.000 0.000 0.279 165 G HA3 0.192 4.152 3.960 0.000 0.000 0.279 165 G C -1.933 172.645 174.900 -0.536 0.000 1.297 165 G CA -1.093 43.726 45.100 -0.468 0.000 0.886 165 G HN 0.593 nan 8.290 nan 0.000 0.493 166 L N 0.976 121.780 121.223 -0.698 0.000 2.265 166 L HA 0.620 4.960 4.340 0.000 0.000 0.288 166 L C -0.772 175.601 176.870 -0.828 0.000 1.058 166 L CA -0.531 53.972 54.840 -0.562 0.000 0.809 166 L CB 0.648 42.442 42.059 -0.442 0.000 1.179 166 L HN 0.509 nan 8.230 nan 0.000 0.429 167 Y N 1.774 121.882 120.300 -0.321 0.000 2.570 167 Y HA 0.504 5.054 4.550 0.000 0.000 0.345 167 Y C -0.232 175.448 175.900 -0.367 0.000 1.014 167 Y CA -1.012 56.933 58.100 -0.258 0.000 1.063 167 Y CB 1.314 39.710 38.460 -0.107 0.000 1.272 167 Y HN 0.210 nan 8.280 nan 0.000 0.477 168 F N 2.836 122.823 119.950 0.061 0.000 2.375 168 F HA 0.588 5.115 4.527 0.000 0.000 0.333 168 F C 0.365 176.099 175.800 -0.110 0.000 1.104 168 F CA -0.782 57.186 58.000 -0.053 0.000 1.149 168 F CB 0.873 39.844 39.000 -0.049 0.000 1.190 168 F HN 0.258 nan 8.300 nan 0.000 0.533 169 I N -0.279 120.236 120.570 -0.091 0.000 2.769 169 I HA 0.557 4.727 4.170 0.000 0.000 0.298 169 I C -1.345 174.571 176.117 -0.335 0.000 1.128 169 I CA -1.054 60.114 61.300 -0.220 0.000 1.031 169 I CB 2.468 40.287 38.000 -0.300 0.000 1.235 169 I HN 0.553 nan 8.210 nan 0.000 0.423 170 K N 5.895 126.204 120.400 -0.151 0.000 2.592 170 K HA 0.514 4.834 4.320 0.000 0.000 0.212 170 K C -2.682 173.922 176.600 0.007 0.000 1.013 170 K CA -1.617 54.639 56.287 -0.052 0.000 1.034 170 K CB 1.188 33.685 32.500 -0.004 0.000 1.292 170 K HN 0.394 nan 8.250 nan 0.000 0.521 171 P HA -0.115 nan 4.420 nan 0.000 0.269 171 P C 0.756 178.108 177.300 0.087 0.000 1.211 171 P CA -0.311 62.844 63.100 0.093 0.000 0.781 171 P CB 0.656 32.455 31.700 0.165 0.000 0.877 172 L N 3.021 124.284 121.223 0.067 0.000 2.012 172 L HA -0.176 4.165 4.340 0.000 0.000 0.210 172 L C 1.759 178.656 176.870 0.046 0.000 1.073 172 L CA 2.085 56.955 54.840 0.048 0.000 0.748 172 L CB -0.933 41.151 42.059 0.042 0.000 0.891 172 L HN 0.294 nan 8.230 nan 0.000 0.431 173 K N -0.429 119.999 120.400 0.046 0.000 2.393 173 K HA 0.290 4.610 4.320 0.000 0.000 0.193 173 K C 0.662 177.298 176.600 0.059 0.000 1.026 173 K CA 0.288 56.600 56.287 0.043 0.000 1.064 173 K CB 0.119 32.636 32.500 0.028 0.000 0.833 173 K HN 0.401 nan 8.250 nan 0.000 0.521 174 A N 1.335 124.205 122.820 0.084 0.000 2.322 174 A HA 0.176 4.496 4.320 0.000 0.000 0.269 174 A C 0.439 178.081 177.584 0.098 0.000 1.094 174 A CA -0.519 51.584 52.037 0.110 0.000 0.807 174 A CB 0.406 19.524 19.000 0.197 0.000 1.047 174 A HN 0.075 nan 8.150 nan 0.000 0.487 175 N N -0.074 118.680 118.700 0.091 0.000 2.244 175 N HA -0.012 4.728 4.740 0.000 0.000 0.189 175 N C 0.645 176.203 175.510 0.079 0.000 1.047 175 N CA 0.691 53.783 53.050 0.070 0.000 0.870 175 N CB -0.290 38.230 38.487 0.054 0.000 1.041 175 N HN 0.809 nan 8.380 nan 0.000 0.448 176 Q N 1.808 121.667 119.800 0.099 0.000 2.259 176 Q HA 0.065 4.405 4.340 0.000 0.000 0.246 176 Q C 0.000 176.123 176.000 0.205 0.000 0.920 176 Q CA -0.556 55.312 55.803 0.107 0.000 0.895 176 Q CB 1.070 29.863 28.738 0.093 0.000 1.220 176 Q HN 0.260 nan 8.270 nan 0.000 0.439 177 Q N 2.091 121.977 119.800 0.144 0.000 2.500 177 Q HA 0.265 4.605 4.340 0.000 0.000 0.215 177 Q C -1.014 175.217 176.000 0.385 0.000 1.062 177 Q CA -0.153 55.754 55.803 0.172 0.000 0.996 177 Q CB 0.396 29.135 28.738 0.002 0.000 1.239 177 Q HN 0.511 nan 8.270 nan 0.000 0.578 178 F N -2.126 117.975 119.950 0.251 0.000 2.623 178 F HA 0.388 4.915 4.527 0.000 0.000 0.323 178 F C -1.232 174.686 175.800 0.196 0.000 1.158 178 F CA -1.338 56.810 58.000 0.246 0.000 1.030 178 F CB 0.703 39.764 39.000 0.102 0.000 1.280 178 F HN 0.546 nan 8.300 nan 0.000 0.474 179 L N 5.069 126.387 121.223 0.159 0.000 2.514 179 L HA 0.511 4.851 4.340 0.000 0.000 0.280 179 L C -0.181 176.645 176.870 -0.073 0.000 1.223 179 L CA -0.020 54.647 54.840 -0.289 0.000 0.864 179 L CB 1.009 42.765 42.059 -0.505 0.000 1.118 179 L HN 0.837 nan 8.230 nan 0.000 0.494 180 V N 2.404 122.253 119.914 -0.107 0.000 3.109 180 V HA 0.521 4.641 4.120 0.000 0.000 0.311 180 V C -1.738 174.395 176.094 0.064 0.000 1.389 180 V CA -0.908 61.404 62.300 0.020 0.000 1.034 180 V CB 1.742 33.611 31.823 0.077 0.000 1.105 180 V HN 0.666 nan 8.190 nan 0.000 0.477 181 Y N 0.090 120.399 120.300 0.016 0.000 2.315 181 Y HA 0.711 5.261 4.550 0.000 0.000 0.324 181 Y C -0.710 175.260 175.900 0.117 0.000 1.062 181 Y CA -0.641 57.486 58.100 0.044 0.000 1.159 181 Y CB 1.352 39.803 38.460 -0.015 0.000 1.145 181 Y HN 0.937 nan 8.280 nan 0.000 0.442 182 c N 5.123 123.657 118.600 -0.110 0.000 2.285 182 c HA 0.339 4.909 4.570 0.000 0.000 0.335 182 c C 0.085 174.073 174.090 -0.170 0.000 1.267 182 c CA -0.587 55.699 56.329 -0.071 0.000 1.762 182 c CB 0.227 42.612 42.510 -0.208 0.000 2.365 182 c HN 0.810 nan 8.230 nan 0.000 0.527 183 E N 3.470 123.711 120.200 0.068 0.000 2.070 183 E HA 0.456 4.806 4.350 0.000 0.000 0.261 183 E C -1.115 175.593 176.600 0.180 0.000 0.926 183 E CA -0.240 56.247 56.400 0.145 0.000 0.760 183 E CB 0.464 30.342 29.700 0.296 0.000 1.133 183 E HN 0.680 nan 8.360 nan 0.000 0.420 184 I N 4.967 125.586 120.570 0.081 0.000 2.336 184 I HA 0.127 4.297 4.170 0.000 0.000 0.292 184 I C 0.349 176.514 176.117 0.079 0.000 0.991 184 I CA -0.476 60.857 61.300 0.056 0.000 1.227 184 I CB 0.978 38.975 38.000 -0.004 0.000 1.366 184 I HN 0.558 nan 8.210 nan 0.000 0.466 185 D N 4.451 124.907 120.400 0.094 0.000 2.564 185 D HA 0.249 4.889 4.640 0.000 0.000 0.273 185 D C 1.160 177.480 176.300 0.033 0.000 1.192 185 D CA -0.607 53.441 54.000 0.081 0.000 1.080 185 D CB 0.653 41.533 40.800 0.134 0.000 1.160 185 D HN 0.487 nan 8.370 nan 0.000 0.607 186 G N -0.992 107.824 108.800 0.027 0.000 2.422 186 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 186 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 186 G C 1.177 176.074 174.900 -0.004 0.000 1.140 186 G CA 1.014 46.119 45.100 0.008 0.000 0.775 186 G HN 0.558 nan 8.290 nan 0.000 0.545 187 S N -0.413 115.285 115.700 -0.003 0.000 2.634 187 S HA 0.405 4.876 4.470 0.000 0.000 0.221 187 S C 1.532 176.106 174.600 -0.043 0.000 0.952 187 S CA 0.696 58.882 58.200 -0.022 0.000 0.930 187 S CB -0.054 63.134 63.200 -0.019 0.000 0.780 187 S HN 1.443 nan 8.310 nan 0.000 0.498 188 G N 1.929 110.705 108.800 -0.040 0.000 2.198 188 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 188 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 188 G C -0.476 174.360 174.900 -0.106 0.000 1.042 188 G CA -0.277 44.785 45.100 -0.065 0.000 0.791 188 G HN 0.559 nan 8.290 nan 0.000 0.502 189 N N 0.637 119.269 118.700 -0.114 0.000 2.419 189 N HA 0.490 5.230 4.740 0.000 0.000 0.264 189 N C 0.585 175.955 175.510 -0.234 0.000 1.031 189 N CA 0.545 53.454 53.050 -0.235 0.000 0.951 189 N CB 1.583 39.910 38.487 -0.267 0.000 1.101 189 N HN 0.459 nan 8.380 nan 0.000 0.488 190 G N 1.797 110.432 108.800 -0.274 0.000 2.696 190 G HA2 0.205 4.165 3.960 0.000 0.000 0.329 190 G HA3 0.205 4.165 3.960 0.000 0.000 0.329 190 G C -0.635 174.165 174.900 -0.167 0.000 0.973 190 G CA -0.622 44.374 45.100 -0.174 0.000 1.257 190 G HN 0.514 nan 8.290 nan 0.000 0.456 191 W N 2.330 123.624 121.300 -0.010 0.000 2.419 191 W HA 0.316 4.976 4.660 0.000 0.000 0.312 191 W C 0.511 177.060 176.519 0.051 0.000 1.323 191 W CA -0.403 56.957 57.345 0.024 0.000 1.293 191 W CB 1.120 30.590 29.460 0.017 0.000 1.324 191 W HN 0.191 nan 8.180 nan 0.000 0.512 192 T N 3.751 118.501 114.554 0.327 0.000 2.743 192 T HA 0.273 4.623 4.350 0.000 0.000 0.293 192 T C -0.217 174.659 174.700 0.294 0.000 0.945 192 T CA -0.510 61.751 62.100 0.267 0.000 1.030 192 T CB 0.711 69.704 68.868 0.207 0.000 0.912 192 T HN 0.014 nan 8.240 nan 0.000 0.483 193 V N 6.141 126.221 119.914 0.276 0.000 2.333 193 V HA 0.251 4.371 4.120 0.000 0.000 0.274 193 V C 0.494 176.656 176.094 0.114 0.000 1.028 193 V CA -0.513 61.868 62.300 0.136 0.000 0.851 193 V CB 0.197 32.123 31.823 0.171 0.000 1.000 193 V HN 0.964 nan 8.190 nan 0.000 0.456 194 F N 2.129 122.041 119.950 -0.064 0.000 2.749 194 F HA 0.482 5.009 4.527 0.000 0.000 0.300 194 F C 0.491 175.974 175.800 -0.528 0.000 1.103 194 F CA 0.038 57.903 58.000 -0.224 0.000 1.342 194 F CB 0.257 39.097 39.000 -0.266 0.000 1.098 194 F HN 0.438 nan 8.300 nan 0.000 0.586 195 Q N 1.790 121.031 119.800 -0.931 0.000 2.418 195 Q HA 0.476 4.816 4.340 0.000 0.000 0.282 195 Q C -1.988 173.521 176.000 -0.818 0.000 1.044 195 Q CA -0.642 54.674 55.803 -0.811 0.000 0.813 195 Q CB 2.798 31.395 28.738 -0.234 0.000 1.428 195 Q HN 0.265 nan 8.270 nan 0.000 0.402 196 K N 1.557 121.437 120.400 -0.867 0.000 2.502 196 K HA 0.615 4.935 4.320 0.000 0.000 0.257 196 K C -1.555 174.862 176.600 -0.304 0.000 0.938 196 K CA -0.345 55.651 56.287 -0.486 0.000 0.819 196 K CB 1.571 33.877 32.500 -0.323 0.000 1.333 196 K HN 0.613 nan 8.250 nan 0.000 0.434 197 R N 3.356 123.712 120.500 -0.240 0.000 2.774 197 R HA 0.592 4.932 4.340 0.000 0.000 0.272 197 R C -0.312 175.857 176.300 -0.220 0.000 1.000 197 R CA -0.725 55.239 56.100 -0.227 0.000 0.906 197 R CB 1.393 31.539 30.300 -0.257 0.000 1.227 197 R HN 0.669 nan 8.270 nan 0.000 0.468 198 L N -2.718 118.319 121.223 -0.310 0.000 4.413 198 L HA 0.255 4.595 4.340 0.000 0.000 0.460 198 L C 0.269 176.842 176.870 -0.494 0.000 0.873 198 L CA 0.106 54.760 54.840 -0.311 0.000 1.906 198 L CB 0.111 42.049 42.059 -0.202 0.000 2.273 198 L HN 0.597 nan 8.230 nan 0.000 0.603 199 D N -0.183 119.801 120.400 -0.694 0.000 2.410 199 D HA 0.266 4.906 4.640 0.000 0.000 0.275 199 D C 1.480 177.383 176.300 -0.662 0.000 1.152 199 D CA 0.679 54.324 54.000 -0.592 0.000 0.825 199 D CB 0.414 41.087 40.800 -0.212 0.000 1.312 199 D HN 0.426 nan 8.370 nan 0.000 0.532 200 G N 1.045 109.401 108.800 -0.740 0.000 2.168 200 G HA2 -0.401 3.559 3.960 0.000 0.000 0.263 200 G HA3 -0.401 3.559 3.960 0.000 0.000 0.263 200 G C 1.359 176.250 174.900 -0.014 0.000 0.977 200 G CA 1.572 46.545 45.100 -0.212 0.000 0.659 200 G HN 0.933 nan 8.290 nan 0.000 0.533 201 S N -1.563 114.115 115.700 -0.037 0.000 2.409 201 S HA -0.047 4.423 4.470 0.000 0.000 0.237 201 S C 1.144 175.806 174.600 0.104 0.000 1.060 201 S CA 1.672 59.891 58.200 0.033 0.000 1.052 201 S CB -0.203 63.008 63.200 0.018 0.000 0.871 201 S HN 1.197 nan 8.310 nan 0.000 0.465 202 V N 2.347 122.364 119.914 0.172 0.000 2.472 202 V HA 0.429 4.549 4.120 0.000 0.000 0.290 202 V C -0.311 175.986 176.094 0.339 0.000 1.037 202 V CA -0.849 61.612 62.300 0.269 0.000 0.908 202 V CB 1.514 33.541 31.823 0.339 0.000 0.985 202 V HN 0.271 nan 8.190 nan 0.000 0.454 203 D N 2.499 123.041 120.400 0.236 0.000 2.365 203 D HA 0.247 4.888 4.640 0.000 0.000 0.237 203 D C 0.336 176.748 176.300 0.187 0.000 1.190 203 D CA 0.041 54.160 54.000 0.198 0.000 0.867 203 D CB 0.484 41.334 40.800 0.083 0.000 1.050 203 D HN 0.420 nan 8.370 nan 0.000 0.491 204 F N 2.072 122.108 119.950 0.144 0.000 2.811 204 F HA 0.074 4.601 4.527 0.000 0.000 0.301 204 F C 1.244 177.104 175.800 0.100 0.000 1.151 204 F CA -0.140 57.967 58.000 0.179 0.000 1.412 204 F CB 0.279 39.415 39.000 0.225 0.000 1.113 204 F HN 0.109 nan 8.300 nan 0.000 0.579 205 K N 2.454 122.943 120.400 0.149 0.000 2.171 205 K HA 0.168 4.488 4.320 0.000 0.000 0.274 205 K C -0.854 175.774 176.600 0.046 0.000 1.110 205 K CA 0.152 56.486 56.287 0.078 0.000 0.952 205 K CB -0.332 32.182 32.500 0.024 0.000 1.309 205 K HN -0.151 nan 8.250 nan 0.000 0.414 206 K N 2.330 122.787 120.400 0.095 0.000 2.532 206 K HA 0.233 4.553 4.320 0.000 0.000 0.265 206 K C -0.497 176.192 176.600 0.149 0.000 0.948 206 K CA -0.964 55.363 56.287 0.067 0.000 0.842 206 K CB 1.165 33.515 32.500 -0.250 0.000 1.392 206 K HN 0.654 nan 8.250 nan 0.000 0.436 207 N N -0.518 118.274 118.700 0.153 0.000 2.366 207 N HA 0.075 4.815 4.740 0.000 0.000 0.277 207 N C 1.095 176.536 175.510 -0.115 0.000 1.275 207 N CA -0.508 52.471 53.050 -0.118 0.000 0.964 207 N CB 0.440 38.912 38.487 -0.025 0.000 1.167 207 N HN 0.703 nan 8.380 nan 0.000 0.568 208 W N 0.468 121.569 121.300 -0.332 0.000 2.329 208 W HA -0.211 4.449 4.660 0.000 0.000 0.324 208 W C 1.494 178.011 176.519 -0.003 0.000 1.222 208 W CA 1.565 58.825 57.345 -0.141 0.000 1.270 208 W CB -0.507 28.856 29.460 -0.163 0.000 1.167 208 W HN 0.547 nan 8.180 nan 0.000 0.467 209 I N 1.061 121.690 120.570 0.098 0.000 2.069 209 I HA -0.439 3.732 4.170 0.000 0.000 0.237 209 I C 2.691 178.783 176.117 -0.041 0.000 1.053 209 I CA 2.149 63.468 61.300 0.031 0.000 1.311 209 I CB -1.346 36.714 38.000 0.099 0.000 1.030 209 I HN 0.091 nan 8.210 nan 0.000 0.398 210 Q N -0.282 119.523 119.800 0.008 0.000 2.165 210 Q HA -0.297 4.043 4.340 0.000 0.000 0.215 210 Q C 2.246 178.297 176.000 0.085 0.000 1.010 210 Q CA 2.402 58.215 55.803 0.017 0.000 0.896 210 Q CB -0.345 28.358 28.738 -0.059 0.000 0.956 210 Q HN 0.502 nan 8.270 nan 0.000 0.413 211 Y N 0.079 120.283 120.300 -0.160 0.000 2.439 211 Y HA -0.147 4.403 4.550 0.000 0.000 0.292 211 Y C 2.235 178.065 175.900 -0.115 0.000 1.130 211 Y CA 1.364 59.422 58.100 -0.069 0.000 1.254 211 Y CB 0.070 38.395 38.460 -0.226 0.000 1.000 211 Y HN 0.082 nan 8.280 nan 0.000 0.554 212 K N -0.065 120.176 120.400 -0.266 0.000 2.067 212 K HA -0.082 4.238 4.320 0.000 0.000 0.203 212 K C 1.560 178.012 176.600 -0.247 0.000 1.048 212 K CA 1.381 57.388 56.287 -0.466 0.000 0.954 212 K CB -0.038 32.172 32.500 -0.484 0.000 0.737 212 K HN 0.009 nan 8.250 nan 0.000 0.444 213 E N 0.637 120.767 120.200 -0.117 0.000 2.285 213 E HA 0.070 4.421 4.350 0.000 0.000 0.194 213 E C 0.792 177.366 176.600 -0.044 0.000 0.997 213 E CA 0.888 57.245 56.400 -0.071 0.000 0.845 213 E CB 0.247 29.935 29.700 -0.019 0.000 0.782 213 E HN 0.571 nan 8.360 nan 0.000 0.491 214 G N 1.274 110.101 108.800 0.045 0.000 2.712 214 G HA2 -0.045 3.915 3.960 0.000 0.000 0.683 214 G HA3 -0.045 3.915 3.960 0.000 0.000 0.683 214 G C -0.586 174.433 174.900 0.197 0.000 1.320 214 G CA -0.429 44.727 45.100 0.093 0.000 0.847 214 G HN 0.249 nan 8.290 nan 0.000 0.553 215 F N -1.946 117.974 119.950 -0.050 0.000 2.769 215 F HA 0.787 5.314 4.527 0.000 0.000 0.313 215 F C 0.394 176.158 175.800 -0.060 0.000 1.146 215 F CA 0.408 58.346 58.000 -0.104 0.000 0.934 215 F CB 1.039 39.948 39.000 -0.153 0.000 1.283 215 F HN 2.617 nan 8.300 nan 0.000 0.443 216 G N 1.383 110.068 108.800 -0.191 0.000 2.373 216 G HA2 0.307 4.267 3.960 0.000 0.000 0.634 216 G HA3 0.307 4.267 3.960 0.000 0.000 0.634 216 G C -2.398 172.255 174.900 -0.412 0.000 1.267 216 G CA -0.819 44.185 45.100 -0.160 0.000 1.008 216 G HN 1.323 nan 8.290 nan 0.000 0.497 217 H N -0.765 118.253 119.070 -0.086 0.000 2.547 217 H HA 0.614 5.170 4.556 0.000 0.000 0.342 217 H C 0.313 175.415 175.328 -0.376 0.000 1.048 217 H CA -0.639 55.302 56.048 -0.178 0.000 1.204 217 H CB 1.474 31.178 29.762 -0.098 0.000 1.493 217 H HN 0.526 nan 8.280 nan 0.000 0.511 218 L N 3.017 124.024 121.223 -0.360 0.000 2.410 218 L HA 0.225 4.565 4.340 0.000 0.000 0.273 218 L C 0.411 177.157 176.870 -0.207 0.000 1.144 218 L CA -0.116 54.465 54.840 -0.432 0.000 0.863 218 L CB 0.334 42.181 42.059 -0.353 0.000 1.140 218 L HN 0.676 nan 8.230 nan 0.000 0.463 219 S N 2.559 118.149 115.700 -0.184 0.000 2.664 219 S HA 0.586 5.056 4.470 0.000 0.000 0.304 219 S C -2.217 172.395 174.600 0.020 0.000 1.099 219 S CA -1.438 56.710 58.200 -0.086 0.000 1.003 219 S CB 2.121 65.272 63.200 -0.080 0.000 1.092 219 S HN 0.247 nan 8.310 nan 0.000 0.525 220 P HA -0.034 nan 4.420 nan 0.000 0.212 220 P C 1.537 178.971 177.300 0.223 0.000 1.180 220 P CA 1.835 64.977 63.100 0.070 0.000 0.906 220 P CB -0.427 31.256 31.700 -0.027 0.000 0.782 221 T N -2.457 112.156 114.554 0.098 0.000 2.674 221 T HA 0.082 4.432 4.350 0.000 0.000 0.265 221 T C 1.366 176.122 174.700 0.094 0.000 1.039 221 T CA 1.464 63.617 62.100 0.087 0.000 1.150 221 T CB -1.087 67.795 68.868 0.023 0.000 0.864 221 T HN 0.326 nan 8.240 nan 0.000 0.427 222 G N 1.230 110.017 108.800 -0.021 0.000 2.414 222 G HA2 0.066 4.026 3.960 0.000 0.000 0.191 222 G HA3 0.066 4.026 3.960 0.000 0.000 0.191 222 G C 0.173 174.994 174.900 -0.130 0.000 1.082 222 G CA -0.112 44.883 45.100 -0.175 0.000 0.785 222 G HN 0.751 nan 8.290 nan 0.000 0.484 223 T N -2.548 111.946 114.554 -0.102 0.000 3.633 223 T HA 0.597 4.947 4.350 0.000 0.000 0.278 223 T C -0.178 174.485 174.700 -0.062 0.000 0.991 223 T CA 0.227 62.282 62.100 -0.076 0.000 1.036 223 T CB 1.453 70.287 68.868 -0.057 0.000 1.148 223 T HN 0.892 nan 8.240 nan 0.000 0.501 224 T N 0.912 115.438 114.554 -0.047 0.000 3.172 224 T HA 0.372 4.722 4.350 0.000 0.000 0.320 224 T C -1.499 173.275 174.700 0.124 0.000 1.085 224 T CA -0.420 61.683 62.100 0.006 0.000 1.052 224 T CB 1.788 70.624 68.868 -0.053 0.000 1.107 224 T HN 0.359 nan 8.240 nan 0.000 0.458 225 E N 2.848 123.146 120.200 0.164 0.000 2.250 225 E HA 0.810 5.160 4.350 0.000 0.000 0.269 225 E C -0.684 176.160 176.600 0.405 0.000 1.018 225 E CA -0.662 55.867 56.400 0.215 0.000 0.873 225 E CB 1.519 31.312 29.700 0.155 0.000 1.134 225 E HN 0.595 nan 8.360 nan 0.000 0.403 226 F N -1.704 118.270 119.950 0.039 0.000 3.174 226 F HA 0.413 4.940 4.527 0.000 0.000 0.333 226 F C -2.255 173.432 175.800 -0.190 0.000 1.090 226 F CA -1.245 56.635 58.000 -0.200 0.000 0.853 226 F CB 1.013 39.861 39.000 -0.253 0.000 1.463 226 F HN 0.543 nan 8.300 nan 0.000 0.451 227 W N 3.589 124.366 121.300 -0.871 0.000 3.097 227 W HA 0.497 5.157 4.660 0.000 0.000 0.335 227 W C -0.917 175.384 176.519 -0.364 0.000 1.114 227 W CA -0.916 55.980 57.345 -0.749 0.000 1.231 227 W CB 2.355 31.149 29.460 -1.110 0.000 1.388 227 W HN 0.895 nan 8.180 nan 0.000 0.485 228 L N 4.857 125.710 121.223 -0.617 0.000 2.249 228 L HA 0.445 4.786 4.340 0.000 0.000 0.207 228 L C 0.633 177.261 176.870 -0.402 0.000 1.090 228 L CA 2.070 56.760 54.840 -0.250 0.000 0.802 228 L CB -0.380 41.683 42.059 0.006 0.000 0.947 228 L HN 0.705 nan 8.230 nan 0.000 0.453 229 G N -0.287 108.057 108.800 -0.759 0.000 3.326 229 G HA2 -0.194 3.766 3.960 0.000 0.000 0.681 229 G HA3 -0.194 3.766 3.960 0.000 0.000 0.681 229 G C -0.044 174.588 174.900 -0.447 0.000 1.255 229 G CA -0.047 44.816 45.100 -0.395 0.000 0.976 229 G HN 0.327 nan 8.290 nan 0.000 0.563 230 N N 0.303 118.709 118.700 -0.490 0.000 2.205 230 N HA -0.166 4.574 4.740 0.000 0.000 0.186 230 N C 1.940 177.152 175.510 -0.496 0.000 1.015 230 N CA 1.360 54.001 53.050 -0.682 0.000 0.862 230 N CB 0.050 37.712 38.487 -1.374 0.000 0.986 230 N HN 0.593 nan 8.380 nan 0.000 0.429 231 E N 1.947 121.883 120.200 -0.441 0.000 2.038 231 E HA -0.168 4.182 4.350 0.000 0.000 0.195 231 E C 1.539 178.077 176.600 -0.105 0.000 1.000 231 E CA 1.480 57.838 56.400 -0.070 0.000 0.803 231 E CB 0.062 29.719 29.700 -0.072 0.000 0.750 231 E HN 0.254 nan 8.360 nan 0.000 0.448 232 K N 0.286 120.494 120.400 -0.321 0.000 2.020 232 K HA -0.149 4.171 4.320 0.000 0.000 0.212 232 K C 2.280 178.756 176.600 -0.207 0.000 1.050 232 K CA 1.774 57.781 56.287 -0.468 0.000 0.929 232 K CB -0.538 31.608 32.500 -0.590 0.000 0.714 232 K HN 0.265 nan 8.250 nan 0.000 0.443 233 I N 0.992 121.424 120.570 -0.231 0.000 2.530 233 I HA -0.272 3.899 4.170 0.000 0.000 0.257 233 I C 2.578 178.633 176.117 -0.105 0.000 1.179 233 I CA 1.491 62.646 61.300 -0.241 0.000 1.440 233 I CB -0.665 37.066 38.000 -0.447 0.000 1.087 233 I HN 0.314 nan 8.210 nan 0.000 0.440 234 H N 1.217 120.234 119.070 -0.089 0.000 2.355 234 H HA 0.013 4.569 4.556 0.000 0.000 0.303 234 H C 2.171 177.482 175.328 -0.027 0.000 1.061 234 H CA 1.193 57.232 56.048 -0.014 0.000 1.368 234 H CB -0.211 29.620 29.762 0.116 0.000 1.412 234 H HN 0.108 nan 8.280 nan 0.000 0.523 235 L N -0.016 121.090 121.223 -0.195 0.000 2.012 235 L HA -0.178 4.162 4.340 0.000 0.000 0.210 235 L C 2.398 179.193 176.870 -0.126 0.000 1.073 235 L CA 1.530 56.255 54.840 -0.192 0.000 0.748 235 L CB -0.400 41.656 42.059 -0.005 0.000 0.891 235 L HN 0.356 nan 8.230 nan 0.000 0.431 236 I N -0.587 119.937 120.570 -0.077 0.000 2.058 236 I HA -0.365 3.805 4.170 0.000 0.000 0.235 236 I C 2.786 178.689 176.117 -0.357 0.000 1.053 236 I CA 1.793 63.004 61.300 -0.147 0.000 1.313 236 I CB -0.535 37.368 38.000 -0.161 0.000 1.039 236 I HN 0.358 nan 8.210 nan 0.000 0.396 237 S N -0.280 115.189 115.700 -0.385 0.000 2.392 237 S HA -0.221 4.250 4.470 0.000 0.000 0.232 237 S C 1.531 176.086 174.600 -0.075 0.000 1.041 237 S CA 1.742 59.743 58.200 -0.332 0.000 1.026 237 S CB -1.240 61.850 63.200 -0.183 0.000 0.845 237 S HN 0.620 nan 8.310 nan 0.000 0.465 238 T N 0.502 114.962 114.554 -0.156 0.000 3.255 238 T HA 0.487 4.838 4.350 0.000 0.000 0.243 238 T C -0.416 174.240 174.700 -0.074 0.000 1.057 238 T CA -0.955 61.077 62.100 -0.113 0.000 1.121 238 T CB -0.246 68.466 68.868 -0.260 0.000 1.104 238 T HN 0.683 nan 8.240 nan 0.000 0.571 239 Q N 0.641 120.466 119.800 0.042 0.000 2.342 239 Q HA 0.605 4.945 4.340 0.000 0.000 0.267 239 Q C 0.276 176.323 176.000 0.078 0.000 1.038 239 Q CA -0.767 55.067 55.803 0.053 0.000 0.832 239 Q CB 1.713 30.498 28.738 0.078 0.000 1.323 239 Q HN 0.490 nan 8.270 nan 0.000 0.448 240 S N 0.801 116.528 115.700 0.045 0.000 3.549 240 S HA -0.289 4.181 4.470 0.000 0.000 0.366 240 S C 1.058 175.677 174.600 0.033 0.000 1.012 240 S CA 1.187 59.408 58.200 0.035 0.000 1.141 240 S CB -2.254 60.965 63.200 0.032 0.000 0.910 240 S HN 2.298 nan 8.310 nan 0.000 0.471 241 A N 0.355 123.199 122.820 0.040 0.000 3.330 241 A HA -0.330 3.990 4.320 0.000 0.000 0.239 241 A C 0.918 178.520 177.584 0.029 0.000 0.493 241 A CA 2.013 54.070 52.037 0.033 0.000 1.116 241 A CB -2.851 16.163 19.000 0.023 0.000 1.342 241 A HN 2.357 nan 8.150 nan 0.000 0.670 242 I N -0.349 120.223 120.570 0.003 0.000 2.752 242 I HA 0.453 4.623 4.170 0.000 0.000 0.289 242 I C -1.987 174.096 176.117 -0.057 0.000 1.197 242 I CA -1.182 60.095 61.300 -0.038 0.000 1.432 242 I CB 0.010 37.950 38.000 -0.100 0.000 1.359 242 I HN 0.232 nan 8.210 nan 0.000 0.571 243 P HA 0.400 nan 4.420 nan 0.000 0.287 243 P C -1.527 175.778 177.300 0.009 0.000 1.270 243 P CA -0.295 62.836 63.100 0.051 0.000 0.844 243 P CB 0.763 32.503 31.700 0.067 0.000 1.068 244 Y N -0.027 120.339 120.300 0.109 0.000 2.567 244 Y HA 0.667 5.217 4.550 0.000 0.000 0.333 244 Y C 0.435 176.442 175.900 0.179 0.000 1.106 244 Y CA -0.665 57.529 58.100 0.156 0.000 1.157 244 Y CB 1.842 40.410 38.460 0.181 0.000 1.277 244 Y HN 0.429 nan 8.280 nan 0.000 0.490 245 A N 2.058 125.106 122.820 0.380 0.000 2.393 245 A HA 0.659 4.979 4.320 0.000 0.000 0.306 245 A C -1.867 175.871 177.584 0.256 0.000 1.050 245 A CA -0.653 51.555 52.037 0.285 0.000 0.724 245 A CB 1.100 20.279 19.000 0.297 0.000 1.248 245 A HN 0.721 nan 8.150 nan 0.000 0.424 246 L N 2.106 123.399 121.223 0.116 0.000 2.357 246 L HA 0.804 5.144 4.340 0.000 0.000 0.273 246 L C 0.237 177.121 176.870 0.024 0.000 1.080 246 L CA -0.289 54.492 54.840 -0.098 0.000 0.803 246 L CB 1.005 42.681 42.059 -0.638 0.000 1.174 246 L HN 0.796 nan 8.230 nan 0.000 0.443 247 R N 3.872 124.361 120.500 -0.018 0.000 2.621 247 R HA 0.718 5.058 4.340 0.000 0.000 0.284 247 R C -2.134 173.962 176.300 -0.340 0.000 0.998 247 R CA -0.700 55.305 56.100 -0.159 0.000 0.895 247 R CB 1.878 32.053 30.300 -0.208 0.000 1.195 247 R HN 0.544 nan 8.270 nan 0.000 0.450 248 V N 2.837 122.522 119.914 -0.382 0.000 2.581 248 V HA 0.491 4.611 4.120 0.000 0.000 0.303 248 V C -0.510 175.264 176.094 -0.535 0.000 1.041 248 V CA -0.642 61.354 62.300 -0.505 0.000 0.907 248 V CB 1.698 33.120 31.823 -0.668 0.000 0.994 248 V HN 0.866 nan 8.190 nan 0.000 0.442 249 E N 3.056 122.943 120.200 -0.520 0.000 2.294 249 E HA 0.586 4.936 4.350 0.000 0.000 0.272 249 E C -2.196 174.145 176.600 -0.432 0.000 0.896 249 E CA -0.611 55.504 56.400 -0.474 0.000 0.802 249 E CB 1.621 31.059 29.700 -0.436 0.000 1.267 249 E HN 0.444 nan 8.360 nan 0.000 0.406 250 L N 3.301 124.245 121.223 -0.464 0.000 2.362 250 L HA 0.470 4.810 4.340 0.000 0.000 0.275 250 L C -0.421 176.284 176.870 -0.275 0.000 0.998 250 L CA -0.523 54.101 54.840 -0.360 0.000 0.820 250 L CB 1.737 43.553 42.059 -0.406 0.000 1.270 250 L HN 0.556 nan 8.230 nan 0.000 0.415 251 E N 2.035 122.169 120.200 -0.110 0.000 2.187 251 E HA 0.337 4.687 4.350 0.000 0.000 0.268 251 E C -0.955 175.726 176.600 0.136 0.000 0.896 251 E CA -0.663 55.731 56.400 -0.010 0.000 0.766 251 E CB 1.656 31.296 29.700 -0.099 0.000 1.142 251 E HN 0.700 nan 8.360 nan 0.000 0.408 252 D N 2.559 123.175 120.400 0.360 0.000 2.348 252 D HA -0.045 4.595 4.640 0.000 0.000 0.272 252 D C 0.130 176.516 176.300 0.143 0.000 1.237 252 D CA -0.109 54.161 54.000 0.451 0.000 1.042 252 D CB 0.140 41.227 40.800 0.479 0.000 1.117 252 D HN 0.577 nan 8.370 nan 0.000 0.548 253 W N -0.944 120.541 121.300 0.308 0.000 3.223 253 W HA 0.367 5.028 4.660 0.000 0.000 0.389 253 W C 0.469 177.075 176.519 0.146 0.000 1.118 253 W CA -0.453 57.001 57.345 0.181 0.000 1.902 253 W CB -0.283 29.255 29.460 0.129 0.000 1.094 253 W HN 0.313 nan 8.180 nan 0.000 0.666 254 N N -0.152 118.703 118.700 0.258 0.000 2.351 254 N HA 0.170 4.911 4.740 0.000 0.000 0.254 254 N C 1.111 176.686 175.510 0.108 0.000 1.241 254 N CA 0.245 53.394 53.050 0.164 0.000 0.883 254 N CB 0.964 39.536 38.487 0.142 0.000 1.202 254 N HN 0.073 nan 8.380 nan 0.000 0.512 255 G N 2.213 111.056 108.800 0.073 0.000 2.305 255 G HA2 -0.335 3.625 3.960 0.000 0.000 0.287 255 G HA3 -0.335 3.625 3.960 0.000 0.000 0.287 255 G C -0.068 174.871 174.900 0.064 0.000 1.036 255 G CA 0.161 45.280 45.100 0.031 0.000 0.887 255 G HN 0.363 nan 8.290 nan 0.000 0.505 256 R N 0.375 120.960 120.500 0.140 0.000 2.357 256 R HA 0.516 4.857 4.340 0.000 0.000 0.296 256 R C 0.912 177.298 176.300 0.143 0.000 1.052 256 R CA 0.286 56.497 56.100 0.185 0.000 0.988 256 R CB 0.933 31.427 30.300 0.325 0.000 1.025 256 R HN 0.425 nan 8.270 nan 0.000 0.469 257 T N -1.293 113.263 114.554 0.004 0.000 2.923 257 T HA 0.676 5.026 4.350 0.000 0.000 0.281 257 T C -0.117 174.378 174.700 -0.342 0.000 0.995 257 T CA -0.679 61.320 62.100 -0.169 0.000 0.985 257 T CB 1.623 70.388 68.868 -0.172 0.000 1.114 257 T HN 0.636 nan 8.240 nan 0.000 0.548 258 S N -0.538 114.839 115.700 -0.538 0.000 2.597 258 S HA 0.617 5.087 4.470 0.000 0.000 0.274 258 S C -0.756 173.518 174.600 -0.543 0.000 1.132 258 S CA -1.044 56.789 58.200 -0.610 0.000 0.835 258 S CB 0.985 63.509 63.200 -1.126 0.000 1.092 258 S HN 1.236 nan 8.310 nan 0.000 0.457 259 T N -1.129 113.182 114.554 -0.406 0.000 2.940 259 T HA 0.935 5.285 4.350 0.000 0.000 0.288 259 T C -0.446 174.086 174.700 -0.280 0.000 1.045 259 T CA -0.828 61.053 62.100 -0.365 0.000 1.018 259 T CB 1.685 70.385 68.868 -0.280 0.000 1.151 259 T HN 1.701 nan 8.240 nan 0.000 0.529 260 A N 1.308 123.978 122.820 -0.251 0.000 2.385 260 A HA 0.637 4.957 4.320 0.000 0.000 0.290 260 A C -1.298 176.242 177.584 -0.074 0.000 1.094 260 A CA -0.797 51.222 52.037 -0.030 0.000 0.729 260 A CB 0.858 20.036 19.000 0.296 0.000 1.194 260 A HN 0.734 nan 8.150 nan 0.000 0.442 261 D N 0.860 121.093 120.400 -0.279 0.000 2.175 261 D HA 0.554 5.195 4.640 0.000 0.000 0.248 261 D C -1.258 174.847 176.300 -0.325 0.000 1.047 261 D CA 0.718 54.599 54.000 -0.198 0.000 0.883 261 D CB 0.926 41.609 40.800 -0.195 0.000 1.180 261 D HN 0.392 nan 8.370 nan 0.000 0.438 262 Y N 0.409 120.570 120.300 -0.232 0.000 2.338 262 Y HA 0.516 5.067 4.550 0.000 0.000 0.333 262 Y C 0.429 176.217 175.900 -0.187 0.000 0.968 262 Y CA -1.042 56.913 58.100 -0.242 0.000 1.123 262 Y CB 1.579 39.862 38.460 -0.295 0.000 1.165 262 Y HN 0.359 nan 8.280 nan 0.000 0.452 263 A N 2.625 125.256 122.820 -0.316 0.000 2.287 263 A HA 0.564 4.885 4.320 0.000 0.000 0.273 263 A C 0.419 177.797 177.584 -0.343 0.000 1.091 263 A CA -0.593 51.127 52.037 -0.529 0.000 0.817 263 A CB 0.104 18.357 19.000 -1.246 0.000 1.069 263 A HN 0.907 nan 8.150 nan 0.000 0.492 264 M N -0.475 118.856 119.600 -0.450 0.000 2.210 264 M HA -0.177 4.303 4.480 0.000 0.000 0.198 264 M C -0.237 176.100 176.300 0.061 0.000 0.319 264 M CA 0.409 55.595 55.300 -0.190 0.000 0.399 264 M CB -2.121 30.352 32.600 -0.211 0.000 1.227 264 M HN 0.614 nan 8.290 nan 0.000 0.931 265 F N 2.175 122.148 119.950 0.040 0.000 2.563 265 F HA 0.440 4.967 4.527 0.000 0.000 0.363 265 F C 0.794 176.644 175.800 0.083 0.000 1.123 265 F CA 0.519 58.588 58.000 0.116 0.000 1.307 265 F CB 0.429 39.507 39.000 0.130 0.000 1.115 265 F HN 0.311 nan 8.300 nan 0.000 0.592 266 K N 3.964 123.777 120.400 -0.979 0.000 2.610 266 K HA 0.582 4.902 4.320 0.000 0.000 0.267 266 K C -2.308 173.876 176.600 -0.694 0.000 0.943 266 K CA -1.113 54.755 56.287 -0.699 0.000 0.862 266 K CB 1.245 33.605 32.500 -0.232 0.000 1.376 266 K HN 0.407 nan 8.250 nan 0.000 0.412 267 V N 1.581 121.264 119.914 -0.385 0.000 2.713 267 V HA 0.616 4.736 4.120 0.000 0.000 0.307 267 V C 0.650 176.815 176.094 0.119 0.000 1.052 267 V CA 0.151 62.397 62.300 -0.090 0.000 0.967 267 V CB 1.827 33.710 31.823 0.100 0.000 1.019 267 V HN 0.910 nan 8.190 nan 0.000 0.459 268 G N 3.819 112.674 108.800 0.091 0.000 2.588 268 G HA2 0.498 4.458 3.960 0.000 0.000 0.281 268 G HA3 0.498 4.458 3.960 0.000 0.000 0.281 268 G C -2.654 172.000 174.900 -0.411 0.000 1.236 268 G CA -1.053 44.033 45.100 -0.022 0.000 0.969 268 G HN 0.562 nan 8.290 nan 0.000 0.504 269 P HA 0.142 nan 4.420 nan 0.000 0.276 269 P C 0.443 177.201 177.300 -0.904 0.000 1.244 269 P CA -0.254 62.258 63.100 -0.981 0.000 0.801 269 P CB 1.832 33.225 31.700 -0.513 0.000 1.006 270 E N 2.096 121.608 120.200 -1.146 0.000 2.114 270 E HA -0.283 4.068 4.350 0.000 0.000 0.199 270 E C 1.918 178.351 176.600 -0.278 0.000 1.008 270 E CA 1.842 57.789 56.400 -0.755 0.000 0.810 270 E CB -0.560 29.025 29.700 -0.192 0.000 0.739 270 E HN 0.481 nan 8.360 nan 0.000 0.456 271 A N 1.023 123.700 122.820 -0.238 0.000 1.929 271 A HA -0.281 4.039 4.320 0.000 0.000 0.221 271 A C 1.971 179.485 177.584 -0.117 0.000 1.211 271 A CA 2.315 54.268 52.037 -0.141 0.000 0.657 271 A CB -0.590 18.337 19.000 -0.121 0.000 0.827 271 A HN 0.424 nan 8.150 nan 0.000 0.462 272 D N -1.871 118.441 120.400 -0.147 0.000 2.424 272 D HA 0.129 4.770 4.640 0.000 0.000 0.220 272 D C -0.158 176.136 176.300 -0.010 0.000 1.150 272 D CA 0.013 53.971 54.000 -0.071 0.000 0.831 272 D CB -0.049 40.712 40.800 -0.065 0.000 0.981 272 D HN 0.183 nan 8.370 nan 0.000 0.500 273 K N 0.157 120.546 120.400 -0.019 0.000 3.167 273 K HA -0.253 4.067 4.320 0.000 0.000 0.272 273 K C -0.471 176.365 176.600 0.393 0.000 1.137 273 K CA 0.456 56.899 56.287 0.260 0.000 0.800 273 K CB -2.892 29.773 32.500 0.274 0.000 1.253 273 K HN 0.540 nan 8.250 nan 0.000 0.497 274 Y N -1.350 119.057 120.300 0.180 0.000 3.225 274 Y HA -0.322 4.228 4.550 0.000 0.000 0.211 274 Y C 1.009 177.140 175.900 0.384 0.000 1.223 274 Y CA 1.005 59.196 58.100 0.151 0.000 1.284 274 Y CB -1.339 37.116 38.460 -0.010 0.000 1.367 274 Y HN 0.311 nan 8.280 nan 0.000 0.566 275 R N 1.626 122.337 120.500 0.352 0.000 2.538 275 R HA 0.186 4.526 4.340 0.000 0.000 0.282 275 R C 0.410 176.806 176.300 0.160 0.000 1.009 275 R CA -0.221 56.074 56.100 0.324 0.000 1.063 275 R CB 0.331 30.706 30.300 0.125 0.000 0.945 275 R HN 0.497 nan 8.270 nan 0.000 0.414 276 L N 4.458 125.596 121.223 -0.142 0.000 2.416 276 L HA 0.237 4.578 4.340 0.000 0.000 0.272 276 L C -1.040 175.616 176.870 -0.357 0.000 1.161 276 L CA 0.214 54.670 54.840 -0.639 0.000 0.845 276 L CB 0.991 42.200 42.059 -1.416 0.000 1.119 276 L HN 0.713 nan 8.230 nan 0.000 0.464 277 T N 3.684 118.026 114.554 -0.353 0.000 2.993 277 T HA 0.581 4.931 4.350 0.000 0.000 0.312 277 T C -1.346 173.271 174.700 -0.138 0.000 1.115 277 T CA -0.476 61.475 62.100 -0.248 0.000 1.027 277 T CB 1.353 70.110 68.868 -0.184 0.000 1.116 277 T HN 0.636 nan 8.240 nan 0.000 0.464 278 Y N -0.486 119.790 120.300 -0.041 0.000 2.558 278 Y HA 0.789 5.340 4.550 0.000 0.000 0.333 278 Y C 0.548 176.499 175.900 0.086 0.000 1.125 278 Y CA -1.363 56.770 58.100 0.055 0.000 1.039 278 Y CB 0.680 39.306 38.460 0.278 0.000 1.331 278 Y HN 0.659 nan 8.280 nan 0.000 0.456 279 A N 2.483 125.455 122.820 0.254 0.000 1.841 279 A HA 0.249 4.569 4.320 0.000 0.000 0.214 279 A C -0.118 177.718 177.584 0.421 0.000 1.195 279 A CA 2.247 54.408 52.037 0.208 0.000 0.611 279 A CB -0.686 18.382 19.000 0.115 0.000 0.835 279 A HN 1.232 nan 8.150 nan 0.000 0.443 280 Y N -5.746 114.792 120.300 0.397 0.000 2.641 280 Y HA 0.575 5.125 4.550 0.000 0.000 0.333 280 Y C -0.847 175.194 175.900 0.235 0.000 1.174 280 Y CA -2.379 55.925 58.100 0.340 0.000 1.057 280 Y CB 0.144 38.709 38.460 0.174 0.000 1.322 280 Y HN 0.111 nan 8.280 nan 0.000 0.457 281 F N 2.905 122.958 119.950 0.171 0.000 2.541 281 F HA 0.529 5.056 4.527 0.000 0.000 0.378 281 F C 0.973 176.753 175.800 -0.032 0.000 1.068 281 F CA 0.204 58.038 58.000 -0.275 0.000 1.199 281 F CB 1.279 40.156 39.000 -0.205 0.000 1.091 281 F HN 0.823 nan 8.300 nan 0.000 0.555 282 A N 4.416 126.840 122.820 -0.660 0.000 2.072 282 A HA 0.509 4.829 4.320 0.000 0.000 0.216 282 A C 1.111 178.451 177.584 -0.406 0.000 1.156 282 A CA 0.871 52.715 52.037 -0.321 0.000 0.701 282 A CB -1.039 17.801 19.000 -0.268 0.000 0.816 282 A HN 1.613 nan 8.150 nan 0.000 0.458 283 G N -3.515 104.634 108.800 -1.084 0.000 2.357 283 G HA2 0.542 4.502 3.960 0.000 0.000 0.643 283 G HA3 0.542 4.502 3.960 0.000 0.000 0.643 283 G C -0.172 174.242 174.900 -0.812 0.000 1.358 283 G CA -0.277 44.383 45.100 -0.734 0.000 0.986 283 G HN 2.130 nan 8.290 nan 0.000 0.620 284 G N -0.541 108.110 108.800 -0.250 0.000 2.322 284 G HA2 0.569 4.529 3.960 0.000 0.000 0.289 284 G HA3 0.569 4.529 3.960 0.000 0.000 0.289 284 G C -0.071 174.905 174.900 0.126 0.000 1.687 284 G CA 0.719 45.777 45.100 -0.071 0.000 0.944 284 G HN 1.583 nan 8.290 nan 0.000 0.718 285 D N -0.156 120.260 120.400 0.026 0.000 2.328 285 D HA 0.276 4.917 4.640 0.000 0.000 0.221 285 D C 1.419 177.747 176.300 0.047 0.000 1.072 285 D CA 0.637 54.668 54.000 0.052 0.000 0.850 285 D CB 0.748 41.551 40.800 0.006 0.000 0.922 285 D HN 0.772 nan 8.370 nan 0.000 0.516 286 A N 0.180 123.022 122.820 0.037 0.000 2.470 286 A HA 0.594 4.915 4.320 0.000 0.000 0.251 286 A C 1.127 178.962 177.584 0.419 0.000 1.245 286 A CA 0.282 52.375 52.037 0.093 0.000 0.932 286 A CB -0.013 18.815 19.000 -0.286 0.000 1.037 286 A HN 0.467 nan 8.150 nan 0.000 0.522 287 G N -0.135 108.881 108.800 0.360 0.000 2.846 287 G HA2 -0.141 3.819 3.960 0.000 0.000 0.660 287 G HA3 -0.141 3.819 3.960 0.000 0.000 0.660 287 G C -0.426 174.514 174.900 0.066 0.000 1.464 287 G CA -0.022 45.176 45.100 0.164 0.000 0.891 287 G HN 0.293 nan 8.290 nan 0.000 0.552 288 D N 1.147 121.292 120.400 -0.424 0.000 3.057 288 D HA 0.527 5.168 4.640 0.000 0.000 0.246 288 D C 1.877 178.115 176.300 -0.103 0.000 1.238 288 D CA 1.035 54.764 54.000 -0.451 0.000 0.949 288 D CB -0.089 40.208 40.800 -0.839 0.000 1.086 288 D HN 0.915 nan 8.370 nan 0.000 0.487 289 A N 1.236 123.874 122.820 -0.302 0.000 1.929 289 A HA -0.281 4.039 4.320 0.000 0.000 0.221 289 A C 1.740 179.434 177.584 0.183 0.000 1.211 289 A CA 1.217 52.975 52.037 -0.464 0.000 0.657 289 A CB -0.905 17.130 19.000 -1.610 0.000 0.827 289 A HN 0.469 nan 8.150 nan 0.000 0.462 290 F N 0.054 120.096 119.950 0.153 0.000 2.449 290 F HA -0.111 4.417 4.527 0.000 0.000 0.299 290 F C 1.808 177.853 175.800 0.408 0.000 1.092 290 F CA 1.215 59.491 58.000 0.461 0.000 1.446 290 F CB -1.010 38.258 39.000 0.448 0.000 1.084 290 F HN 0.291 nan 8.300 nan 0.000 0.567 291 D N -0.602 120.055 120.400 0.428 0.000 2.363 291 D HA 0.204 4.844 4.640 0.000 0.000 0.220 291 D C 1.384 177.781 176.300 0.161 0.000 0.994 291 D CA 1.082 55.226 54.000 0.240 0.000 0.890 291 D CB 0.012 40.885 40.800 0.121 0.000 0.906 291 D HN 0.303 nan 8.370 nan 0.000 0.530 292 G N -0.469 108.447 108.800 0.194 0.000 2.741 292 G HA2 -0.172 3.788 3.960 0.000 0.000 0.222 292 G HA3 -0.172 3.788 3.960 0.000 0.000 0.222 292 G C -0.541 174.462 174.900 0.171 0.000 1.364 292 G CA -0.286 44.915 45.100 0.169 0.000 0.866 292 G HN 0.313 nan 8.290 nan 0.000 0.555 293 F N -0.648 119.221 119.950 -0.136 0.000 2.693 293 F HA 0.525 5.052 4.527 0.000 0.000 0.309 293 F C -1.261 174.299 175.800 -0.400 0.000 1.129 293 F CA -0.976 56.793 58.000 -0.386 0.000 0.948 293 F CB 1.978 40.547 39.000 -0.717 0.000 1.315 293 F HN 0.418 nan 8.300 nan 0.000 0.447 294 D N 4.763 124.451 120.400 -1.187 0.000 2.540 294 D HA 0.192 4.832 4.640 0.000 0.000 0.251 294 D C 0.863 176.545 176.300 -1.031 0.000 1.159 294 D CA 0.108 53.641 54.000 -0.777 0.000 0.974 294 D CB 0.210 40.754 40.800 -0.428 0.000 0.996 294 D HN 0.418 nan 8.370 nan 0.000 0.512 295 F N 0.886 120.450 119.950 -0.645 0.000 2.236 295 F HA -0.126 4.401 4.527 0.000 0.000 0.302 295 F C 2.360 178.050 175.800 -0.184 0.000 1.073 295 F CA 1.138 58.938 58.000 -0.335 0.000 1.336 295 F CB -0.005 38.908 39.000 -0.144 0.000 1.040 295 F HN 0.483 nan 8.300 nan 0.000 0.507 296 G N -0.591 108.203 108.800 -0.011 0.000 2.194 296 G HA2 -0.316 3.645 3.960 0.000 0.000 0.236 296 G HA3 -0.316 3.645 3.960 0.000 0.000 0.236 296 G C 0.808 175.719 174.900 0.019 0.000 0.987 296 G CA 0.434 45.529 45.100 -0.007 0.000 0.635 296 G HN 0.315 nan 8.290 nan 0.000 0.520 297 D N 0.595 121.018 120.400 0.039 0.000 2.149 297 D HA 0.120 4.760 4.640 0.000 0.000 0.198 297 D C 0.827 177.126 176.300 -0.001 0.000 0.990 297 D CA 1.923 55.926 54.000 0.004 0.000 0.839 297 D CB 0.195 40.972 40.800 -0.038 0.000 0.948 297 D HN 0.553 nan 8.370 nan 0.000 0.460 298 D N -3.515 116.894 120.400 0.015 0.000 2.706 298 D HA 0.066 4.706 4.640 0.000 0.000 0.227 298 D C -2.243 174.080 176.300 0.039 0.000 1.233 298 D CA -1.256 52.754 54.000 0.018 0.000 0.768 298 D CB 1.839 42.644 40.800 0.009 0.000 1.490 298 D HN -0.335 nan 8.370 nan 0.000 0.458 299 P HA -0.123 nan 4.420 nan 0.000 0.217 299 P C 1.123 178.479 177.300 0.094 0.000 1.148 299 P CA 1.290 64.415 63.100 0.042 0.000 0.834 299 P CB 0.315 32.032 31.700 0.029 0.000 0.783 300 S N -0.885 114.898 115.700 0.138 0.000 2.402 300 S HA -0.163 4.307 4.470 0.000 0.000 0.229 300 S C 1.416 176.256 174.600 0.400 0.000 1.021 300 S CA 1.154 59.531 58.200 0.296 0.000 0.974 300 S CB -1.069 62.342 63.200 0.352 0.000 0.800 300 S HN 0.228 nan 8.310 nan 0.000 0.484 301 D N 1.780 122.334 120.400 0.256 0.000 2.412 301 D HA -0.240 4.401 4.640 0.000 0.000 0.191 301 D C 1.790 178.265 176.300 0.292 0.000 1.019 301 D CA 1.781 55.953 54.000 0.288 0.000 0.866 301 D CB -0.507 40.427 40.800 0.223 0.000 0.966 301 D HN 0.241 nan 8.370 nan 0.000 0.459 302 K N 0.022 120.522 120.400 0.168 0.000 2.013 302 K HA -0.216 4.104 4.320 0.000 0.000 0.225 302 K C 2.156 178.865 176.600 0.182 0.000 1.056 302 K CA 1.575 57.940 56.287 0.131 0.000 0.971 302 K CB -1.188 31.368 32.500 0.094 0.000 0.731 302 K HN 0.213 nan 8.250 nan 0.000 0.450 303 F N -0.762 119.209 119.950 0.035 0.000 2.154 303 F HA -0.155 4.372 4.527 0.000 0.000 0.301 303 F C 1.641 177.340 175.800 -0.169 0.000 1.087 303 F CA 1.618 59.551 58.000 -0.111 0.000 1.274 303 F CB -0.078 38.770 39.000 -0.253 0.000 1.009 303 F HN 0.095 nan 8.300 nan 0.000 0.485 304 F N -0.544 119.580 119.950 0.291 0.000 2.437 304 F HA 0.022 4.549 4.527 0.000 0.000 0.288 304 F C 2.356 178.197 175.800 0.068 0.000 1.085 304 F CA 1.211 59.338 58.000 0.211 0.000 1.430 304 F CB -0.763 38.359 39.000 0.203 0.000 1.120 304 F HN -0.150 nan 8.300 nan 0.000 0.556 305 T N -2.076 112.643 114.554 0.276 0.000 3.219 305 T HA 0.075 4.425 4.350 0.000 0.000 0.249 305 T C 0.721 175.415 174.700 -0.010 0.000 1.099 305 T CA 0.141 62.356 62.100 0.192 0.000 0.988 305 T CB -0.791 68.381 68.868 0.506 0.000 0.999 305 T HN 0.102 nan 8.240 nan 0.000 0.550 306 S N 0.763 116.435 115.700 -0.046 0.000 2.537 306 S HA 0.258 4.728 4.470 0.000 0.000 0.275 306 S C 0.379 174.864 174.600 -0.192 0.000 1.272 306 S CA -0.577 57.579 58.200 -0.073 0.000 1.050 306 S CB 0.717 63.895 63.200 -0.036 0.000 0.961 306 S HN 0.480 nan 8.310 nan 0.000 0.496 307 H N 1.590 120.713 119.070 0.088 0.000 2.595 307 H HA 0.317 4.874 4.556 0.000 0.000 0.265 307 H C 0.499 175.739 175.328 -0.147 0.000 0.953 307 H CA -0.037 55.974 56.048 -0.062 0.000 1.197 307 H CB -0.171 29.389 29.762 -0.337 0.000 1.438 307 H HN 0.591 nan 8.280 nan 0.000 0.531 308 N N 0.881 119.623 118.700 0.070 0.000 2.454 308 N HA 0.111 4.851 4.740 0.000 0.000 0.260 308 N C 1.233 176.640 175.510 -0.172 0.000 1.218 308 N CA 1.367 54.346 53.050 -0.118 0.000 0.904 308 N CB 0.414 38.707 38.487 -0.323 0.000 1.065 308 N HN 0.573 nan 8.380 nan 0.000 0.462 309 G N 2.417 111.091 108.800 -0.211 0.000 2.179 309 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 309 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 309 G C 0.062 174.937 174.900 -0.041 0.000 0.977 309 G CA 0.183 45.202 45.100 -0.135 0.000 0.641 309 G HN 0.511 nan 8.290 nan 0.000 0.533 310 M N 0.947 120.546 119.600 -0.001 0.000 2.235 310 M HA 0.359 4.839 4.480 0.000 0.000 0.351 310 M C 0.973 177.447 176.300 0.290 0.000 1.178 310 M CA -0.059 55.321 55.300 0.133 0.000 1.143 310 M CB 0.724 33.437 32.600 0.189 0.000 1.530 310 M HN 0.341 nan 8.290 nan 0.000 0.461 311 Q N 0.487 120.462 119.800 0.291 0.000 2.407 311 Q HA 0.363 4.703 4.340 0.000 0.000 0.214 311 Q C -1.138 175.146 176.000 0.473 0.000 1.043 311 Q CA -0.237 55.795 55.803 0.382 0.000 0.983 311 Q CB 0.877 29.762 28.738 0.244 0.000 1.211 311 Q HN 0.502 nan 8.270 nan 0.000 0.564 312 F N -0.006 120.113 119.950 0.282 0.000 2.421 312 F HA 0.336 4.863 4.527 0.000 0.000 0.337 312 F C -0.607 175.331 175.800 0.229 0.000 1.105 312 F CA -0.157 57.870 58.000 0.045 0.000 1.049 312 F CB 1.485 40.427 39.000 -0.098 0.000 1.139 312 F HN 0.252 nan 8.300 nan 0.000 0.479 313 S N 2.400 117.903 115.700 -0.330 0.000 2.521 313 S HA 0.652 5.122 4.470 0.000 0.000 0.295 313 S C -0.546 173.894 174.600 -0.266 0.000 1.098 313 S CA -0.741 57.408 58.200 -0.084 0.000 0.999 313 S CB 1.767 64.940 63.200 -0.044 0.000 1.034 313 S HN 0.753 nan 8.310 nan 0.000 0.483 314 T N -0.734 113.820 114.554 -0.001 0.000 2.910 314 T HA 0.457 4.807 4.350 0.000 0.000 0.287 314 T C 1.412 176.091 174.700 -0.035 0.000 1.050 314 T CA -1.063 60.961 62.100 -0.126 0.000 1.011 314 T CB 0.719 69.510 68.868 -0.128 0.000 1.195 314 T HN 0.857 nan 8.240 nan 0.000 0.540 315 W N 1.815 123.075 121.300 -0.067 0.000 2.313 315 W HA -0.157 4.503 4.660 0.000 0.000 0.293 315 W C -0.190 176.328 176.519 -0.003 0.000 1.216 315 W CA 1.707 59.033 57.345 -0.033 0.000 1.223 315 W CB -0.703 28.731 29.460 -0.043 0.000 1.138 315 W HN 0.697 nan 8.180 nan 0.000 0.535 316 D N -0.289 119.693 120.400 -0.696 0.000 2.615 316 D HA 0.139 4.779 4.640 0.000 0.000 0.236 316 D C -0.484 175.607 176.300 -0.349 0.000 1.233 316 D CA -0.174 53.410 54.000 -0.694 0.000 0.829 316 D CB -0.983 39.032 40.800 -1.308 0.000 1.024 316 D HN 0.043 nan 8.370 nan 0.000 0.490 317 N N 0.792 119.384 118.700 -0.180 0.000 2.542 317 N HA 0.089 4.829 4.740 0.000 0.000 0.288 317 N C -1.750 173.729 175.510 -0.051 0.000 1.115 317 N CA -0.298 52.654 53.050 -0.163 0.000 0.924 317 N CB 1.998 40.344 38.487 -0.236 0.000 1.526 317 N HN -0.084 nan 8.380 nan 0.000 0.515 318 D N 1.334 121.706 120.400 -0.046 0.000 2.500 318 D HA 0.255 4.895 4.640 0.000 0.000 0.219 318 D C -0.260 176.056 176.300 0.027 0.000 1.137 318 D CA -0.130 53.879 54.000 0.015 0.000 0.946 318 D CB 0.071 40.881 40.800 0.017 0.000 1.022 318 D HN 0.392 nan 8.370 nan 0.000 0.518 319 N N 1.769 120.502 118.700 0.055 0.000 2.458 319 N HA 0.143 4.883 4.740 0.000 0.000 0.274 319 N C -1.134 174.448 175.510 0.121 0.000 1.242 319 N CA -0.534 52.566 53.050 0.082 0.000 0.904 319 N CB 0.526 39.076 38.487 0.104 0.000 1.206 319 N HN 0.351 nan 8.380 nan 0.000 0.510 320 D N -0.983 119.499 120.400 0.136 0.000 2.385 320 D HA 0.236 4.876 4.640 0.000 0.000 0.254 320 D C 0.057 176.479 176.300 0.204 0.000 1.053 320 D CA -0.769 53.338 54.000 0.179 0.000 0.992 320 D CB 0.950 41.872 40.800 0.203 0.000 1.145 320 D HN -0.245 nan 8.370 nan 0.000 0.523 321 K N 0.603 121.149 120.400 0.244 0.000 3.165 321 K HA 0.246 4.566 4.320 0.000 0.000 0.259 321 K C -1.009 175.810 176.600 0.365 0.000 1.282 321 K CA -0.321 56.137 56.287 0.286 0.000 1.259 321 K CB -0.641 32.063 32.500 0.339 0.000 1.546 321 K HN 0.493 nan 8.250 nan 0.000 0.384 322 F N 2.014 122.026 119.950 0.103 0.000 2.562 322 F HA 0.062 4.589 4.527 0.000 0.000 0.319 322 F C 1.425 177.246 175.800 0.035 0.000 1.154 322 F CA -0.776 57.259 58.000 0.057 0.000 0.931 322 F CB 1.259 40.286 39.000 0.046 0.000 1.198 322 F HN 0.137 nan 8.300 nan 0.000 0.444 323 E N 3.117 123.258 120.200 -0.097 0.000 2.149 323 E HA -0.212 4.138 4.350 0.000 0.000 0.215 323 E C 1.041 177.366 176.600 -0.458 0.000 1.055 323 E CA 1.567 57.805 56.400 -0.270 0.000 0.870 323 E CB -0.890 28.643 29.700 -0.277 0.000 0.764 323 E HN 0.667 nan 8.360 nan 0.000 0.463 324 G N 0.801 108.928 108.800 -1.123 0.000 2.531 324 G HA2 0.220 4.181 3.960 0.000 0.000 0.253 324 G HA3 0.220 4.181 3.960 0.000 0.000 0.253 324 G C -0.588 174.168 174.900 -0.241 0.000 1.439 324 G CA -0.264 44.327 45.100 -0.849 0.000 1.056 324 G HN 0.294 nan 8.290 nan 0.000 0.555 325 N N -1.179 117.551 118.700 0.051 0.000 2.664 325 N HA 0.178 4.918 4.740 0.000 0.000 0.257 325 N C 1.047 176.699 175.510 0.238 0.000 1.108 325 N CA -0.780 52.392 53.050 0.204 0.000 0.822 325 N CB 0.765 39.310 38.487 0.097 0.000 1.199 325 N HN 0.358 nan 8.380 nan 0.000 0.529 326 c N 1.724 120.503 118.600 0.299 0.000 2.349 326 c HA -0.252 4.318 4.570 0.000 0.000 0.274 326 c C 2.852 176.979 174.090 0.062 0.000 1.178 326 c CA 1.472 57.840 56.329 0.065 0.000 1.769 326 c CB -1.393 41.133 42.510 0.026 0.000 2.047 326 c HN 0.880 nan 8.230 nan 0.000 0.448 327 A N -0.320 122.559 122.820 0.098 0.000 2.054 327 A HA -0.301 4.019 4.320 0.000 0.000 0.223 327 A C 2.124 179.771 177.584 0.106 0.000 1.169 327 A CA 2.383 54.472 52.037 0.087 0.000 0.655 327 A CB -0.624 18.403 19.000 0.044 0.000 0.812 327 A HN 0.809 nan 8.150 nan 0.000 0.462 328 E N -1.203 119.057 120.200 0.099 0.000 2.166 328 E HA -0.075 4.275 4.350 0.000 0.000 0.192 328 E C 2.160 178.766 176.600 0.011 0.000 0.967 328 E CA 0.365 56.812 56.400 0.079 0.000 0.840 328 E CB -0.057 29.697 29.700 0.091 0.000 0.795 328 E HN 0.755 nan 8.360 nan 0.000 0.470 329 Q N 0.418 120.199 119.800 -0.031 0.000 2.124 329 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 329 Q C 1.235 177.194 176.000 -0.068 0.000 0.977 329 Q CA 1.336 57.062 55.803 -0.128 0.000 0.850 329 Q CB 0.097 28.621 28.738 -0.358 0.000 0.901 329 Q HN 0.256 nan 8.270 nan 0.000 0.429 330 D N -0.973 119.423 120.400 -0.005 0.000 2.214 330 D HA 0.063 4.703 4.640 0.000 0.000 0.217 330 D C 0.722 177.091 176.300 0.116 0.000 0.973 330 D CA 1.398 55.456 54.000 0.097 0.000 0.880 330 D CB 0.168 41.038 40.800 0.118 0.000 1.031 330 D HN 0.322 nan 8.370 nan 0.000 0.468 331 G N 0.576 109.441 108.800 0.108 0.000 2.754 331 G HA2 0.015 3.976 3.960 0.000 0.000 0.215 331 G HA3 0.015 3.976 3.960 0.000 0.000 0.215 331 G C 0.167 175.129 174.900 0.104 0.000 1.121 331 G CA 0.431 45.578 45.100 0.078 0.000 0.954 331 G HN 0.557 nan 8.290 nan 0.000 0.511 332 S N -1.197 114.568 115.700 0.108 0.000 3.287 332 S HA 0.988 5.458 4.470 0.000 0.000 0.324 332 S C 0.076 174.587 174.600 -0.148 0.000 1.205 332 S CA 0.025 58.263 58.200 0.064 0.000 1.020 332 S CB 1.820 65.054 63.200 0.056 0.000 1.398 332 S HN 2.030 nan 8.310 nan 0.000 0.679 333 G N -0.315 108.306 108.800 -0.298 0.000 2.734 333 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 333 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 333 G C -1.745 172.817 174.900 -0.564 0.000 1.422 333 G CA -0.543 44.129 45.100 -0.714 0.000 1.177 333 G HN 0.687 nan 8.290 nan 0.000 0.565 334 W N 2.342 122.834 121.300 -1.346 0.000 2.826 334 W HA 0.410 5.070 4.660 0.000 0.000 0.410 334 W C -1.312 174.684 176.519 -0.872 0.000 1.128 334 W CA -1.172 55.648 57.345 -0.876 0.000 1.176 334 W CB 1.305 30.727 29.460 -0.062 0.000 1.475 334 W HN 0.453 nan 8.180 nan 0.000 0.588 335 W N 4.699 125.696 121.300 -0.504 0.000 1.978 335 W HA 0.262 4.922 4.660 0.000 0.000 0.373 335 W C -0.097 176.486 176.519 0.107 0.000 0.813 335 W CA -0.414 56.827 57.345 -0.173 0.000 1.571 335 W CB 0.166 29.497 29.460 -0.215 0.000 1.746 335 W HN -0.125 nan 8.180 nan 0.000 0.302 336 M N 1.534 121.302 119.600 0.279 0.000 2.255 336 M HA 0.078 4.558 4.480 0.000 0.000 0.336 336 M C 0.818 177.261 176.300 0.237 0.000 1.135 336 M CA 0.488 55.983 55.300 0.326 0.000 1.145 336 M CB 1.203 33.934 32.600 0.218 0.000 1.473 336 M HN 0.262 nan 8.290 nan 0.000 0.462 337 N N 1.403 120.221 118.700 0.197 0.000 2.961 337 N HA 0.255 4.995 4.740 0.000 0.000 0.155 337 N C -0.884 174.727 175.510 0.169 0.000 1.557 337 N CA 0.205 53.357 53.050 0.169 0.000 1.162 337 N CB 1.001 39.553 38.487 0.108 0.000 1.038 337 N HN 0.574 nan 8.380 nan 0.000 0.489 338 K N 0.523 121.015 120.400 0.153 0.000 3.200 338 K HA 0.390 4.710 4.320 0.000 0.000 0.179 338 K C -0.752 175.757 176.600 -0.152 0.000 1.153 338 K CA -0.252 56.004 56.287 -0.052 0.000 0.836 338 K CB -0.183 32.332 32.500 0.025 0.000 1.051 338 K HN 0.380 nan 8.250 nan 0.000 0.594 339 c N 0.512 118.971 118.600 -0.235 0.000 2.563 339 c HA 0.248 4.818 4.570 0.000 0.000 0.346 339 c C -0.015 174.116 174.090 0.069 0.000 1.334 339 c CA 0.091 56.322 56.329 -0.163 0.000 1.938 339 c CB -0.304 42.049 42.510 -0.261 0.000 2.445 339 c HN 0.877 nan 8.230 nan 0.000 0.541 340 H N -2.822 116.279 119.070 0.053 0.000 3.114 340 H HA 0.526 5.082 4.556 0.000 0.000 0.325 340 H C -0.340 175.185 175.328 0.328 0.000 1.206 340 H CA -0.213 55.958 56.048 0.206 0.000 1.316 340 H CB 0.326 30.361 29.762 0.455 0.000 1.981 340 H HN -0.132 nan 8.280 nan 0.000 0.527 341 A N 2.519 125.749 122.820 0.683 0.000 2.063 341 A HA 0.576 4.896 4.320 0.000 0.000 0.211 341 A C 1.111 179.014 177.584 0.531 0.000 1.177 341 A CA 0.740 53.225 52.037 0.747 0.000 0.759 341 A CB -0.160 19.085 19.000 0.408 0.000 0.857 341 A HN 1.103 nan 8.150 nan 0.000 0.468 342 G N -1.107 108.065 108.800 0.620 0.000 2.617 342 G HA2 0.537 4.497 3.960 0.000 0.000 0.306 342 G HA3 0.537 4.497 3.960 0.000 0.000 0.306 342 G C -1.264 173.816 174.900 0.299 0.000 1.360 342 G CA -0.197 45.041 45.100 0.230 0.000 0.983 342 G HN 0.341 nan 8.290 nan 0.000 0.496 343 H N 3.325 122.279 119.070 -0.193 0.000 3.221 343 H HA 0.160 4.716 4.556 0.000 0.000 0.324 343 H C -0.713 174.153 175.328 -0.769 0.000 1.212 343 H CA -0.452 55.020 56.048 -0.961 0.000 1.624 343 H CB 1.063 30.029 29.762 -1.326 0.000 1.899 343 H HN 0.369 nan 8.280 nan 0.000 0.538 344 L N 3.019 123.510 121.223 -1.221 0.000 2.728 344 L HA 0.196 4.536 4.340 0.000 0.000 0.238 344 L C 0.657 177.161 176.870 -0.610 0.000 1.143 344 L CA -0.032 54.473 54.840 -0.558 0.000 0.937 344 L CB 0.050 42.047 42.059 -0.104 0.000 1.225 344 L HN 0.322 nan 8.230 nan 0.000 0.507 345 N N 1.285 119.427 118.700 -0.930 0.000 2.327 345 N HA 0.106 4.846 4.740 0.000 0.000 0.231 345 N C 0.878 176.031 175.510 -0.594 0.000 1.130 345 N CA 0.037 52.746 53.050 -0.568 0.000 0.845 345 N CB 0.410 38.837 38.487 -0.101 0.000 1.073 345 N HN 0.193 nan 8.380 nan 0.000 0.496 346 G N 0.293 108.698 108.800 -0.658 0.000 2.630 346 G HA2 0.176 4.136 3.960 0.000 0.000 0.236 346 G HA3 0.176 4.136 3.960 0.000 0.000 0.236 346 G C 0.448 175.221 174.900 -0.212 0.000 1.248 346 G CA -0.416 44.454 45.100 -0.384 0.000 0.844 346 G HN 0.136 nan 8.290 nan 0.000 0.588 347 V N 0.166 119.992 119.914 -0.148 0.000 2.529 347 V HA 0.224 4.344 4.120 0.000 0.000 0.292 347 V C 0.006 175.874 176.094 -0.376 0.000 1.028 347 V CA -0.988 61.157 62.300 -0.257 0.000 1.074 347 V CB 0.390 31.977 31.823 -0.394 0.000 0.958 347 V HN 0.530 nan 8.190 nan 0.000 0.481 348 Y N 6.811 126.918 120.300 -0.322 0.000 2.640 348 Y HA 0.401 4.951 4.550 0.000 0.000 0.355 348 Y C -0.191 175.552 175.900 -0.262 0.000 1.088 348 Y CA -0.783 57.191 58.100 -0.209 0.000 1.443 348 Y CB -0.435 37.969 38.460 -0.093 0.000 1.224 348 Y HN 0.710 nan 8.280 nan 0.000 0.516 349 Y N 4.501 124.497 120.300 -0.507 0.000 2.436 349 Y HA 0.115 4.665 4.550 0.000 0.000 0.336 349 Y C 1.008 176.487 175.900 -0.701 0.000 1.049 349 Y CA -0.280 57.515 58.100 -0.508 0.000 1.294 349 Y CB 0.381 38.483 38.460 -0.595 0.000 1.179 349 Y HN 0.560 nan 8.280 nan 0.000 0.520 350 Q N 1.502 121.102 119.800 -0.333 0.000 3.067 350 Q HA 0.123 4.463 4.340 0.000 0.000 0.206 350 Q C 1.730 177.227 176.000 -0.838 0.000 1.160 350 Q CA 1.526 57.126 55.803 -0.338 0.000 1.181 350 Q CB -0.127 28.567 28.738 -0.073 0.000 1.354 350 Q HN 0.921 nan 8.270 nan 0.000 0.675 351 G N -0.780 107.346 108.800 -1.124 0.000 2.719 351 G HA2 -0.356 3.604 3.960 0.000 0.000 0.243 351 G HA3 -0.356 3.604 3.960 0.000 0.000 0.243 351 G C 0.971 174.814 174.900 -1.762 0.000 1.031 351 G CA 1.384 45.791 45.100 -1.155 0.000 0.685 351 G HN 1.673 nan 8.290 nan 0.000 0.561 352 G N -2.445 105.255 108.800 -1.834 0.000 3.349 352 G HA2 -0.016 3.944 3.960 0.000 0.000 0.202 352 G HA3 -0.016 3.944 3.960 0.000 0.000 0.202 352 G C 0.421 174.780 174.900 -0.901 0.000 1.588 352 G CA 0.599 44.660 45.100 -1.731 0.000 1.198 352 G HN 1.613 nan 8.290 nan 0.000 0.588 353 T N 1.974 116.228 114.554 -0.501 0.000 2.909 353 T HA 0.628 4.979 4.350 0.000 0.000 0.289 353 T C -0.134 174.556 174.700 -0.016 0.000 1.005 353 T CA 0.777 62.812 62.100 -0.108 0.000 1.084 353 T CB 1.119 69.999 68.868 0.020 0.000 0.975 353 T HN 1.034 nan 8.240 nan 0.000 0.509 354 Y N -0.826 119.360 120.300 -0.189 0.000 2.974 354 Y HA 0.805 5.355 4.550 0.000 0.000 0.310 354 Y C -0.689 175.167 175.900 -0.074 0.000 1.551 354 Y CA -1.251 56.688 58.100 -0.269 0.000 1.084 354 Y CB 1.346 39.352 38.460 -0.755 0.000 1.446 354 Y HN 0.624 nan 8.280 nan 0.000 0.472 355 S N 0.153 115.695 115.700 -0.264 0.000 2.542 355 S HA 0.189 4.659 4.470 0.000 0.000 0.276 355 S C -0.003 174.513 174.600 -0.140 0.000 1.148 355 S CA -0.422 57.594 58.200 -0.307 0.000 0.886 355 S CB 1.864 64.915 63.200 -0.248 0.000 1.109 355 S HN 1.007 nan 8.310 nan 0.000 0.458 356 K N 3.221 123.529 120.400 -0.153 0.000 2.030 356 K HA -0.230 4.090 4.320 0.000 0.000 0.222 356 K C 1.958 178.558 176.600 0.001 0.000 1.056 356 K CA 2.519 58.817 56.287 0.019 0.000 0.957 356 K CB -1.054 31.414 32.500 -0.053 0.000 0.727 356 K HN 0.897 nan 8.250 nan 0.000 0.452 357 A N 0.086 122.864 122.820 -0.070 0.000 2.067 357 A HA -0.299 4.021 4.320 0.000 0.000 0.226 357 A C 2.188 179.774 177.584 0.003 0.000 1.246 357 A CA 2.808 54.818 52.037 -0.046 0.000 0.689 357 A CB -0.818 18.130 19.000 -0.086 0.000 0.826 357 A HN 0.549 nan 8.150 nan 0.000 0.497 358 S N -2.540 113.175 115.700 0.025 0.000 2.545 358 S HA 0.118 4.588 4.470 0.000 0.000 0.232 358 S C 1.235 175.941 174.600 0.178 0.000 1.070 358 S CA 0.599 58.849 58.200 0.083 0.000 0.923 358 S CB -0.121 63.114 63.200 0.058 0.000 0.806 358 S HN 0.920 nan 8.310 nan 0.000 0.506 359 T N 1.889 116.572 114.554 0.216 0.000 2.748 359 T HA 0.166 4.516 4.350 0.000 0.000 0.304 359 T C -1.761 173.055 174.700 0.194 0.000 1.041 359 T CA -1.061 61.220 62.100 0.302 0.000 1.033 359 T CB 0.600 69.680 68.868 0.353 0.000 0.995 359 T HN -0.018 nan 8.240 nan 0.000 0.536 360 P HA 0.037 nan 4.420 nan 0.000 0.217 360 P C 0.479 177.832 177.300 0.088 0.000 1.154 360 P CA 0.943 64.107 63.100 0.106 0.000 0.841 360 P CB -0.147 31.601 31.700 0.079 0.000 0.788 361 N N -1.097 117.665 118.700 0.103 0.000 2.458 361 N HA 0.241 4.981 4.740 0.000 0.000 0.274 361 N C 0.782 176.389 175.510 0.162 0.000 1.242 361 N CA -0.417 52.693 53.050 0.101 0.000 0.904 361 N CB -1.105 37.421 38.487 0.064 0.000 1.206 361 N HN 0.043 nan 8.380 nan 0.000 0.510 362 G N 0.424 109.319 108.800 0.159 0.000 2.451 362 G HA2 -0.341 3.619 3.960 0.000 0.000 0.296 362 G HA3 -0.341 3.619 3.960 0.000 0.000 0.296 362 G C -0.818 174.227 174.900 0.242 0.000 0.922 362 G CA 0.575 45.778 45.100 0.171 0.000 1.074 362 G HN 0.623 nan 8.290 nan 0.000 0.509 363 Y N 0.454 120.814 120.300 0.101 0.000 2.429 363 Y HA 0.421 4.972 4.550 0.000 0.000 0.342 363 Y C 0.412 176.359 175.900 0.079 0.000 1.004 363 Y CA -1.016 57.116 58.100 0.053 0.000 1.075 363 Y CB 1.346 39.813 38.460 0.012 0.000 1.214 363 Y HN 0.373 nan 8.280 nan 0.000 0.455 364 D N 2.180 122.625 120.400 0.075 0.000 2.450 364 D HA -0.003 4.638 4.640 0.000 0.000 0.247 364 D C -0.224 176.243 176.300 0.278 0.000 1.162 364 D CA 0.048 54.066 54.000 0.030 0.000 0.879 364 D CB 0.272 40.824 40.800 -0.413 0.000 1.163 364 D HN 0.816 nan 8.370 nan 0.000 0.472 365 N N 0.837 119.841 118.700 0.507 0.000 2.082 365 N HA 0.154 4.894 4.740 0.000 0.000 0.228 365 N C 0.848 176.637 175.510 0.466 0.000 1.341 365 N CA -0.795 52.523 53.050 0.446 0.000 0.873 365 N CB 0.484 39.185 38.487 0.357 0.000 1.137 365 N HN 0.396 nan 8.380 nan 0.000 0.505 366 G N 1.117 110.209 108.800 0.485 0.000 2.631 366 G HA2 0.321 4.281 3.960 0.000 0.000 0.271 366 G HA3 0.321 4.281 3.960 0.000 0.000 0.271 366 G C -0.172 174.803 174.900 0.126 0.000 1.302 366 G CA -0.525 44.674 45.100 0.165 0.000 1.002 366 G HN 0.204 nan 8.290 nan 0.000 0.519 367 I N 0.839 121.410 120.570 0.002 0.000 2.363 367 I HA 0.275 4.445 4.170 0.000 0.000 0.292 367 I C 0.176 176.371 176.117 0.131 0.000 1.075 367 I CA 0.390 61.679 61.300 -0.017 0.000 1.333 367 I CB 0.043 38.030 38.000 -0.021 0.000 1.415 367 I HN 0.311 nan 8.210 nan 0.000 0.502 368 I N 2.500 123.174 120.570 0.174 0.000 2.994 368 I HA 0.518 4.688 4.170 0.000 0.000 0.306 368 I C -1.460 174.905 176.117 0.413 0.000 1.195 368 I CA -0.766 60.720 61.300 0.309 0.000 1.001 368 I CB 2.503 40.687 38.000 0.307 0.000 1.244 368 I HN 0.558 nan 8.210 nan 0.000 0.437 369 W N 3.944 125.369 121.300 0.209 0.000 2.481 369 W HA 0.515 5.175 4.660 0.000 0.000 0.285 369 W C 0.355 176.958 176.519 0.141 0.000 1.017 369 W CA -0.579 56.883 57.345 0.195 0.000 1.499 369 W CB 2.215 31.791 29.460 0.193 0.000 1.381 369 W HN 0.910 nan 8.180 nan 0.000 0.390 370 A N 2.021 124.760 122.820 -0.136 0.000 2.084 370 A HA -0.241 4.079 4.320 0.000 0.000 0.221 370 A C 1.763 178.841 177.584 -0.843 0.000 1.161 370 A CA 2.519 54.332 52.037 -0.373 0.000 0.653 370 A CB -0.547 18.233 19.000 -0.367 0.000 0.802 370 A HN 0.517 nan 8.150 nan 0.000 0.457 371 T N -6.939 107.257 114.554 -0.597 0.000 3.235 371 T HA 0.173 4.523 4.350 0.000 0.000 0.251 371 T C 0.686 175.414 174.700 0.048 0.000 1.060 371 T CA 0.590 62.439 62.100 -0.418 0.000 0.949 371 T CB -0.157 68.541 68.868 -0.283 0.000 1.020 371 T HN 0.636 nan 8.240 nan 0.000 0.564 372 W N 0.939 122.205 121.300 -0.056 0.000 4.301 372 W HA 0.446 5.106 4.660 0.000 0.000 0.191 372 W C -0.688 175.845 176.519 0.023 0.000 1.108 372 W CA -0.095 57.287 57.345 0.062 0.000 1.676 372 W CB 0.898 30.485 29.460 0.212 0.000 0.650 372 W HN -0.171 nan 8.180 nan 0.000 0.943 373 K N 0.175 120.561 120.400 -0.023 0.000 2.433 373 K HA 0.357 4.678 4.320 0.000 0.000 0.252 373 K C -0.377 176.227 176.600 0.007 0.000 1.015 373 K CA -0.665 55.513 56.287 -0.183 0.000 0.860 373 K CB 1.007 33.371 32.500 -0.227 0.000 1.359 373 K HN -0.279 nan 8.250 nan 0.000 0.452 374 T N -0.021 114.557 114.554 0.039 0.000 2.766 374 T HA 0.067 4.417 4.350 0.000 0.000 0.295 374 T C 1.404 176.218 174.700 0.191 0.000 1.024 374 T CA 0.092 62.289 62.100 0.162 0.000 1.018 374 T CB 0.540 69.540 68.868 0.220 0.000 1.002 374 T HN 0.569 nan 8.240 nan 0.000 0.532 375 R N 1.005 121.543 120.500 0.064 0.000 2.193 375 R HA -0.018 4.322 4.340 0.000 0.000 0.229 375 R C 0.684 176.657 176.300 -0.545 0.000 1.110 375 R CA 1.217 57.130 56.100 -0.312 0.000 0.988 375 R CB 0.046 29.835 30.300 -0.851 0.000 0.871 375 R HN 0.694 nan 8.270 nan 0.000 0.458 376 W N -0.282 121.036 121.300 0.030 0.000 2.764 376 W HA 0.171 4.831 4.660 0.000 0.000 0.427 376 W C -0.957 175.673 176.519 0.185 0.000 0.896 376 W CA -0.658 56.516 57.345 -0.285 0.000 2.307 376 W CB -0.112 29.097 29.460 -0.418 0.000 1.192 376 W HN -0.026 nan 8.180 nan 0.000 0.731 377 Y N 0.847 121.345 120.300 0.329 0.000 2.373 377 Y HA 0.436 4.986 4.550 0.000 0.000 0.336 377 Y C -0.454 175.618 175.900 0.285 0.000 0.979 377 Y CA -0.444 57.824 58.100 0.280 0.000 1.080 377 Y CB 1.619 40.173 38.460 0.157 0.000 1.190 377 Y HN -0.243 nan 8.280 nan 0.000 0.446 378 S N 6.735 122.349 115.700 -0.143 0.000 2.482 378 S HA 0.586 5.056 4.470 0.000 0.000 0.303 378 S C -0.679 173.954 174.600 0.055 0.000 1.091 378 S CA -0.916 57.256 58.200 -0.047 0.000 1.057 378 S CB 0.419 63.480 63.200 -0.231 0.000 1.031 378 S HN 0.641 nan 8.310 nan 0.000 0.485 379 M N 4.080 123.812 119.600 0.221 0.000 2.245 379 M HA 0.227 4.707 4.480 0.000 0.000 0.344 379 M C 1.292 177.769 176.300 0.295 0.000 1.170 379 M CA 0.263 55.750 55.300 0.311 0.000 1.135 379 M CB 0.329 33.068 32.600 0.230 0.000 1.574 379 M HN 0.813 nan 8.290 nan 0.000 0.452 380 K N 1.696 122.102 120.400 0.010 0.000 2.166 380 K HA 0.064 4.384 4.320 0.000 0.000 0.201 380 K C -0.091 176.434 176.600 -0.125 0.000 1.052 380 K CA 1.076 57.091 56.287 -0.453 0.000 0.969 380 K CB 0.616 32.200 32.500 -1.526 0.000 0.761 380 K HN 0.534 nan 8.250 nan 0.000 0.459 381 K N 0.493 120.813 120.400 -0.134 0.000 2.464 381 K HA 0.191 4.511 4.320 0.000 0.000 0.253 381 K C -1.075 175.455 176.600 -0.118 0.000 0.933 381 K CA -0.692 55.517 56.287 -0.130 0.000 0.801 381 K CB 2.249 34.642 32.500 -0.179 0.000 1.271 381 K HN 0.114 nan 8.250 nan 0.000 0.430 382 T N -1.909 112.554 114.554 -0.153 0.000 2.865 382 T HA 0.677 5.027 4.350 0.000 0.000 0.294 382 T C -0.854 173.692 174.700 -0.257 0.000 1.119 382 T CA -0.695 61.284 62.100 -0.201 0.000 1.007 382 T CB 2.063 70.827 68.868 -0.174 0.000 1.225 382 T HN 0.540 nan 8.240 nan 0.000 0.515 383 T N 0.712 115.077 114.554 -0.315 0.000 3.012 383 T HA 0.602 4.952 4.350 0.000 0.000 0.330 383 T C -1.544 172.894 174.700 -0.436 0.000 1.321 383 T CA -0.754 61.127 62.100 -0.364 0.000 1.067 383 T CB 1.363 70.026 68.868 -0.340 0.000 1.235 383 T HN 0.791 nan 8.240 nan 0.000 0.479 384 M N 4.378 123.650 119.600 -0.547 0.000 2.253 384 M HA 0.580 5.060 4.480 0.000 0.000 0.314 384 M C -0.642 175.142 176.300 -0.859 0.000 1.019 384 M CA -0.636 54.231 55.300 -0.721 0.000 0.932 384 M CB 1.989 34.022 32.600 -0.946 0.000 1.606 384 M HN 0.728 nan 8.290 nan 0.000 0.430 385 K N 3.983 124.068 120.400 -0.525 0.000 2.536 385 K HA 0.901 5.221 4.320 0.000 0.000 0.269 385 K C -1.374 175.323 176.600 0.162 0.000 0.965 385 K CA -0.980 55.201 56.287 -0.177 0.000 0.860 385 K CB 2.481 34.894 32.500 -0.144 0.000 1.423 385 K HN 0.797 nan 8.250 nan 0.000 0.438 386 I N -1.569 119.253 120.570 0.420 0.000 3.191 386 I HA 0.745 4.915 4.170 0.000 0.000 0.313 386 I C -1.358 174.990 176.117 0.386 0.000 1.193 386 I CA -1.330 60.240 61.300 0.450 0.000 0.968 386 I CB 2.410 40.594 38.000 0.307 0.000 1.262 386 I HN 0.835 nan 8.210 nan 0.000 0.456 387 I N 2.134 122.864 120.570 0.267 0.000 2.739 387 I HA 0.365 4.535 4.170 0.000 0.000 0.288 387 I C -2.922 173.179 176.117 -0.026 0.000 1.582 387 I CA -1.386 59.847 61.300 -0.111 0.000 1.035 387 I CB 2.813 40.206 38.000 -1.012 0.000 1.432 387 I HN 0.440 nan 8.210 nan 0.000 0.444 388 P HA 0.023 nan 4.420 nan 0.000 0.266 388 P C 0.176 177.412 177.300 -0.107 0.000 1.193 388 P CA 0.076 62.979 63.100 -0.328 0.000 0.770 388 P CB 0.343 31.812 31.700 -0.385 0.000 0.836 389 F N 3.892 123.732 119.950 -0.183 0.000 2.102 389 F HA -0.221 4.306 4.527 0.000 0.000 0.298 389 F C 1.868 177.606 175.800 -0.102 0.000 1.105 389 F CA 1.931 59.876 58.000 -0.092 0.000 1.239 389 F CB -1.147 37.826 39.000 -0.046 0.000 0.991 389 F HN 0.395 nan 8.300 nan 0.000 0.474 390 N N -0.039 118.524 118.700 -0.227 0.000 2.334 390 N HA -0.281 4.459 4.740 0.000 0.000 0.187 390 N C 1.827 177.161 175.510 -0.293 0.000 1.016 390 N CA 1.146 54.004 53.050 -0.320 0.000 0.879 390 N CB -0.527 37.845 38.487 -0.192 0.000 0.965 390 N HN 0.239 nan 8.380 nan 0.000 0.438 391 R N 0.317 120.665 120.500 -0.254 0.000 2.275 391 R HA 0.243 4.583 4.340 0.000 0.000 0.199 391 R C 1.893 178.068 176.300 -0.209 0.000 0.989 391 R CA 0.119 56.080 56.100 -0.232 0.000 1.016 391 R CB -0.113 30.023 30.300 -0.273 0.000 0.918 391 R HN 0.255 nan 8.270 nan 0.000 0.473 392 L N -0.103 120.994 121.223 -0.210 0.000 2.307 392 L HA 0.060 4.401 4.340 0.000 0.000 0.211 392 L C 0.684 177.455 176.870 -0.165 0.000 1.099 392 L CA 1.572 56.329 54.840 -0.138 0.000 0.816 392 L CB -0.182 41.841 42.059 -0.061 0.000 0.952 392 L HN 0.276 nan 8.230 nan 0.000 0.455 393 T N -2.062 112.330 114.554 -0.270 0.000 3.163 393 T HA 0.287 4.637 4.350 0.000 0.000 0.252 393 T C 0.664 175.256 174.700 -0.181 0.000 1.056 393 T CA -0.166 61.782 62.100 -0.254 0.000 0.947 393 T CB 0.358 68.971 68.868 -0.425 0.000 1.016 393 T HN -0.123 nan 8.240 nan 0.000 0.554 394 I N 0.000 120.477 120.570 -0.155 0.000 2.984 394 I HA 0.000 4.170 4.170 0.000 0.000 0.288 394 I CA 0.000 61.232 61.300 -0.113 0.000 1.566 394 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494