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 3ewd_1_A DATA FIRST_RESID 7 DATA SEQUENCE PIDFLKKEEL KNIDLSQMSK KERYKIWKRI PKCELHCHLD LCFSADFFVS DATA SEQUENCE CIRKYNLQPN LSDEEVLDYY LFAKGGKSLG EFVEKAIKVA DIFHDYEVIE DATA SEQUENCE DLAKHAVFNK YKEGVVLMEF RYSPTFVAFK YNLDIELIHQ AIVKGIKEVV DATA SEQUENCE ELLDHKIHVA LMCIGTGHEA ANIKASADFC LKHKADFVGF DHGGHEVDLK DATA SEQUENCE EYKEIFDYVR ESGVPLSVHA GEDVTLPNLN TLYSAIQVLK VERIGHGIRV DATA SEQUENCE AESQELIDMV KEKNILLEVC PISNVLLKNA KSMDTHPIRQ LYDAGVKVSV DATA SEQUENCE NSDDPGMFLT NINDDYEELY THLNFTLEDF MKMNEWALEK SFMDSNIKDK DATA SEQUENCE IKNLYFKGEF EAYV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.256 177.300 -0.073 0.000 1.155 7 P CA 0.000 63.132 63.100 0.054 0.000 0.800 7 P CB 0.000 31.754 31.700 0.091 0.000 0.726 8 I N 1.127 121.557 120.570 -0.234 0.000 3.075 8 I HA -0.151 4.066 4.170 0.079 0.000 0.320 8 I C 0.623 176.450 176.117 -0.484 0.000 1.211 8 I CA 0.833 61.817 61.300 -0.526 0.000 1.463 8 I CB 0.384 37.744 38.000 -1.067 0.000 1.308 8 I HN 0.445 nan 8.210 nan 0.000 0.553 9 D N 7.397 127.580 120.400 -0.361 0.000 2.517 9 D HA 0.208 4.896 4.640 0.079 0.000 0.220 9 D C -0.407 175.773 176.300 -0.200 0.000 1.158 9 D CA -0.291 53.596 54.000 -0.188 0.000 0.992 9 D CB -0.165 40.564 40.800 -0.118 0.000 1.058 9 D HN 0.067 nan 8.370 nan 0.000 0.516 10 F N 2.284 122.225 119.950 -0.014 0.000 2.572 10 F HA 0.117 4.691 4.527 0.079 0.000 0.370 10 F C 1.138 176.913 175.800 -0.041 0.000 1.103 10 F CA -0.287 57.687 58.000 -0.044 0.000 1.286 10 F CB 0.422 39.411 39.000 -0.017 0.000 1.105 10 F HN 0.137 nan 8.300 nan 0.000 0.583 11 L N 4.772 126.073 121.223 0.131 0.000 2.485 11 L HA 0.066 4.454 4.340 0.079 0.000 0.275 11 L C 0.415 177.312 176.870 0.046 0.000 1.207 11 L CA 0.029 54.907 54.840 0.063 0.000 0.855 11 L CB 0.221 42.308 42.059 0.045 0.000 1.114 11 L HN 0.463 nan 8.230 nan 0.000 0.485 12 K N 2.606 123.026 120.400 0.032 0.000 2.118 12 K HA 0.245 4.612 4.320 0.079 0.000 0.254 12 K C 0.637 177.256 176.600 0.032 0.000 0.961 12 K CA -0.666 55.622 56.287 0.002 0.000 0.876 12 K CB 1.699 34.200 32.500 0.003 0.000 1.077 12 K HN 0.385 nan 8.250 nan 0.000 0.440 13 K N 1.293 121.690 120.400 -0.006 0.000 2.044 13 K HA -0.224 4.144 4.320 0.079 0.000 0.210 13 K C 1.277 177.961 176.600 0.140 0.000 1.049 13 K CA 2.012 58.326 56.287 0.046 0.000 0.927 13 K CB 0.098 32.414 32.500 -0.307 0.000 0.713 13 K HN 0.451 nan 8.250 nan 0.000 0.443 14 E N 0.796 121.026 120.200 0.050 0.000 2.418 14 E HA -0.124 4.274 4.350 0.079 0.000 0.197 14 E C 0.988 177.637 176.600 0.081 0.000 1.026 14 E CA 0.897 57.340 56.400 0.073 0.000 0.862 14 E CB -0.054 29.665 29.700 0.032 0.000 0.799 14 E HN 0.407 nan 8.360 nan 0.000 0.518 15 E N 0.126 120.371 120.200 0.074 0.000 2.452 15 E HA 0.113 4.510 4.350 0.079 0.000 0.197 15 E C 1.536 178.172 176.600 0.059 0.000 1.022 15 E CA -0.066 56.366 56.400 0.054 0.000 0.890 15 E CB 0.087 29.808 29.700 0.035 0.000 0.918 15 E HN 0.250 nan 8.360 nan 0.000 0.496 16 L N 1.647 122.927 121.223 0.095 0.000 2.093 16 L HA -0.160 4.228 4.340 0.079 0.000 0.208 16 L C 2.481 179.378 176.870 0.045 0.000 1.085 16 L CA 1.209 56.095 54.840 0.077 0.000 0.755 16 L CB -0.579 41.547 42.059 0.112 0.000 0.904 16 L HN 0.125 nan 8.230 nan 0.000 0.435 17 K N -0.216 120.216 120.400 0.053 0.000 2.281 17 K HA -0.149 4.219 4.320 0.079 0.000 0.203 17 K C 1.168 177.779 176.600 0.019 0.000 1.046 17 K CA 1.477 57.782 56.287 0.030 0.000 0.938 17 K CB -0.440 32.084 32.500 0.039 0.000 0.737 17 K HN 0.349 nan 8.250 nan 0.000 0.458 18 N N 0.849 119.560 118.700 0.019 0.000 2.461 18 N HA 0.070 4.857 4.740 0.079 0.000 0.188 18 N C 0.179 175.686 175.510 -0.005 0.000 1.134 18 N CA 0.494 53.548 53.050 0.007 0.000 0.878 18 N CB 0.111 38.602 38.487 0.006 0.000 0.972 18 N HN 0.262 nan 8.380 nan 0.000 0.456 19 I N 1.101 121.666 120.570 -0.008 0.000 2.315 19 I HA 0.054 4.271 4.170 0.079 0.000 0.291 19 I C -0.077 176.023 176.117 -0.027 0.000 1.006 19 I CA -0.555 60.728 61.300 -0.029 0.000 1.265 19 I CB 1.160 39.134 38.000 -0.043 0.000 1.387 19 I HN -0.248 nan 8.210 nan 0.000 0.475 20 D N 7.105 127.484 120.400 -0.035 0.000 2.473 20 D HA 0.239 4.926 4.640 0.079 0.000 0.226 20 D C 0.723 177.000 176.300 -0.039 0.000 1.089 20 D CA -0.178 53.810 54.000 -0.020 0.000 0.883 20 D CB 0.997 41.790 40.800 -0.011 0.000 1.029 20 D HN 0.430 nan 8.370 nan 0.000 0.517 21 L N 2.141 123.342 121.223 -0.037 0.000 2.291 21 L HA -0.103 4.284 4.340 0.079 0.000 0.214 21 L C 2.332 179.205 176.870 0.005 0.000 1.120 21 L CA 0.811 55.586 54.840 -0.109 0.000 0.799 21 L CB -0.216 41.705 42.059 -0.230 0.000 0.925 21 L HN 0.355 nan 8.230 nan 0.000 0.446 22 S N -1.286 114.465 115.700 0.085 0.000 2.474 22 S HA -0.133 4.385 4.470 0.079 0.000 0.235 22 S C 1.671 176.304 174.600 0.055 0.000 0.997 22 S CA 0.535 58.803 58.200 0.114 0.000 0.949 22 S CB -0.092 63.164 63.200 0.092 0.000 0.766 22 S HN 0.388 nan 8.310 nan 0.000 0.517 23 Q N 0.322 120.132 119.800 0.016 0.000 2.280 23 Q HA 0.414 4.801 4.340 0.079 0.000 0.201 23 Q C -0.120 175.869 176.000 -0.018 0.000 0.890 23 Q CA 0.187 55.990 55.803 -0.000 0.000 0.947 23 Q CB 0.153 28.885 28.738 -0.009 0.000 1.081 23 Q HN 0.649 nan 8.270 nan 0.000 0.502 24 M N 0.602 120.183 119.600 -0.031 0.000 2.472 24 M HA 0.239 4.767 4.480 0.079 0.000 0.331 24 M C 0.488 176.768 176.300 -0.033 0.000 1.170 24 M CA -0.517 54.745 55.300 -0.063 0.000 1.009 24 M CB 1.809 34.322 32.600 -0.145 0.000 1.672 24 M HN -0.069 nan 8.290 nan 0.000 0.453 25 S N 1.289 116.970 115.700 -0.031 0.000 2.608 25 S HA 0.156 4.673 4.470 0.079 0.000 0.261 25 S C 0.895 175.501 174.600 0.010 0.000 1.314 25 S CA -0.512 57.688 58.200 -0.000 0.000 0.992 25 S CB 1.031 64.230 63.200 -0.003 0.000 0.935 25 S HN 0.863 nan 8.310 nan 0.000 0.564 26 K N 1.045 121.486 120.400 0.069 0.000 2.032 26 K HA -0.155 4.213 4.320 0.079 0.000 0.209 26 K C 2.020 178.725 176.600 0.175 0.000 1.048 26 K CA 1.542 57.924 56.287 0.158 0.000 0.927 26 K CB -0.311 32.310 32.500 0.202 0.000 0.712 26 K HN 0.642 nan 8.250 nan 0.000 0.441 27 K N 0.512 120.957 120.400 0.075 0.000 2.063 27 K HA -0.186 4.182 4.320 0.079 0.000 0.208 27 K C 2.042 178.636 176.600 -0.010 0.000 1.048 27 K CA 2.057 58.364 56.287 0.033 0.000 0.928 27 K CB -0.077 32.415 32.500 -0.014 0.000 0.713 27 K HN 0.336 nan 8.250 nan 0.000 0.442 28 E N 0.259 120.420 120.200 -0.066 0.000 2.150 28 E HA -0.133 4.264 4.350 0.079 0.000 0.193 28 E C 2.063 178.490 176.600 -0.288 0.000 0.985 28 E CA 0.700 57.014 56.400 -0.142 0.000 0.814 28 E CB 0.043 29.666 29.700 -0.128 0.000 0.752 28 E HN 0.236 nan 8.360 nan 0.000 0.466 29 R N -0.063 120.217 120.500 -0.368 0.000 2.092 29 R HA -0.120 4.268 4.340 0.079 0.000 0.231 29 R C 1.982 177.545 176.300 -1.228 0.000 1.119 29 R CA 1.134 56.703 56.100 -0.884 0.000 0.970 29 R CB -0.330 29.466 30.300 -0.841 0.000 0.864 29 R HN 0.258 nan 8.270 nan 0.000 0.440 30 Y N 1.343 121.274 120.300 -0.615 0.000 2.256 30 Y HA -0.195 4.386 4.550 0.051 0.000 0.288 30 Y C 2.227 177.959 175.900 -0.279 0.000 1.155 30 Y CA 1.413 59.319 58.100 -0.323 0.000 1.203 30 Y CB 0.006 38.441 38.460 -0.041 0.000 0.980 30 Y HN -0.020 nan 8.280 nan 0.000 0.530 31 K N -0.526 119.777 120.400 -0.161 0.000 2.148 31 K HA -0.147 4.220 4.320 0.079 0.000 0.204 31 K C 1.715 178.174 176.600 -0.234 0.000 1.050 31 K CA 1.093 57.282 56.287 -0.163 0.000 0.942 31 K CB -0.106 32.304 32.500 -0.150 0.000 0.724 31 K HN 0.259 nan 8.250 nan 0.000 0.446 32 I N -0.295 120.038 120.570 -0.395 0.000 2.353 32 I HA -0.192 4.026 4.170 0.079 0.000 0.248 32 I C 1.923 177.928 176.117 -0.185 0.000 1.119 32 I CA 1.252 62.339 61.300 -0.354 0.000 1.417 32 I CB -1.135 36.551 38.000 -0.522 0.000 1.078 32 I HN 0.318 nan 8.210 nan 0.000 0.421 33 W N 1.535 122.709 121.300 -0.211 0.000 2.358 33 W HA -0.220 4.474 4.660 0.057 0.000 0.303 33 W C 2.635 178.993 176.519 -0.269 0.000 1.208 33 W CA 0.434 57.596 57.345 -0.306 0.000 1.274 33 W CB -0.453 28.793 29.460 -0.357 0.000 1.138 33 W HN 0.054 nan 8.180 nan 0.000 0.515 34 K N 1.340 121.753 120.400 0.021 0.000 2.113 34 K HA -0.191 4.176 4.320 0.079 0.000 0.208 34 K C 1.888 178.416 176.600 -0.120 0.000 1.047 34 K CA 1.570 57.820 56.287 -0.061 0.000 0.928 34 K CB -0.171 32.273 32.500 -0.092 0.000 0.716 34 K HN 0.090 nan 8.250 nan 0.000 0.446 35 R N 0.302 120.722 120.500 -0.134 0.000 2.307 35 R HA 0.126 4.513 4.340 0.079 0.000 0.199 35 R C 0.239 176.582 176.300 0.072 0.000 1.000 35 R CA 0.039 56.050 56.100 -0.148 0.000 1.023 35 R CB -0.086 30.117 30.300 -0.161 0.000 0.908 35 R HN 0.198 nan 8.270 nan 0.000 0.473 36 I N 4.273 124.861 120.570 0.030 0.000 2.587 36 I HA 0.031 4.248 4.170 0.079 0.000 0.284 36 I C -1.890 174.251 176.117 0.040 0.000 1.134 36 I CA -1.849 59.453 61.300 0.003 0.000 1.410 36 I CB 0.604 38.491 38.000 -0.189 0.000 1.392 36 I HN -0.237 nan 8.210 nan 0.000 0.545 37 P HA 0.128 nan 4.420 nan 0.000 0.271 37 P C -0.960 176.206 177.300 -0.223 0.000 1.380 37 P CA -0.242 62.535 63.100 -0.539 0.000 0.992 37 P CB 0.153 31.271 31.700 -0.970 0.000 1.230 38 K N 2.588 122.888 120.400 -0.167 0.000 2.205 38 K HA 0.384 4.752 4.320 0.079 0.000 0.279 38 K C -0.383 176.192 176.600 -0.042 0.000 1.027 38 K CA -0.457 55.789 56.287 -0.068 0.000 0.932 38 K CB 0.830 33.281 32.500 -0.082 0.000 1.032 38 K HN 0.423 nan 8.250 nan 0.000 0.466 39 C N 2.638 121.939 119.300 0.001 0.000 2.271 39 C HA 0.294 4.801 4.460 0.079 0.000 0.323 39 C C -0.051 174.910 174.990 -0.048 0.000 1.245 39 C CA -0.770 58.227 59.018 -0.035 0.000 1.548 39 C CB -0.294 27.411 27.740 -0.057 0.000 2.214 39 C HN 0.789 nan 8.230 nan 0.000 0.477 40 E N 2.519 122.670 120.200 -0.083 0.000 2.158 40 E HA 0.465 4.862 4.350 0.079 0.000 0.271 40 E C -0.133 176.388 176.600 -0.131 0.000 0.911 40 E CA -0.484 55.857 56.400 -0.099 0.000 0.767 40 E CB 0.856 30.487 29.700 -0.116 0.000 1.120 40 E HN 0.742 nan 8.360 nan 0.000 0.405 41 L N 3.049 124.205 121.223 -0.113 0.000 2.609 41 L HA 0.231 4.618 4.340 0.079 0.000 0.230 41 L C 0.407 177.210 176.870 -0.112 0.000 1.087 41 L CA 0.016 54.773 54.840 -0.139 0.000 0.874 41 L CB 0.361 42.320 42.059 -0.166 0.000 1.114 41 L HN 0.593 nan 8.230 nan 0.000 0.488 42 H N -0.212 118.752 119.070 -0.176 0.000 2.761 42 H HA 0.362 4.965 4.556 0.079 0.000 0.263 42 H C -1.486 173.782 175.328 -0.099 0.000 1.292 42 H CA -0.412 55.532 56.048 -0.173 0.000 1.540 42 H CB 1.204 30.825 29.762 -0.235 0.000 1.569 42 H HN 0.062 nan 8.280 nan 0.000 0.510 43 C N 5.787 125.099 119.300 0.020 0.000 2.599 43 C HA 0.260 4.768 4.460 0.079 0.000 0.354 43 C C -0.708 174.422 174.990 0.232 0.000 1.092 43 C CA -0.565 58.553 59.018 0.167 0.000 1.280 43 C CB 0.251 28.038 27.740 0.077 0.000 1.829 43 C HN 0.862 nan 8.230 nan 0.000 0.454 44 H N 5.626 124.846 119.070 0.250 0.000 3.015 44 H HA 0.057 4.660 4.556 0.078 0.000 0.268 44 H C 1.004 176.470 175.328 0.230 0.000 1.113 44 H CA 0.074 56.259 56.048 0.229 0.000 1.479 44 H CB 1.259 31.116 29.762 0.158 0.000 1.493 44 H HN 0.720 nan 8.280 nan 0.000 0.486 45 L N 4.220 125.610 121.223 0.279 0.000 2.079 45 L HA -0.202 4.186 4.340 0.079 0.000 0.210 45 L C 1.584 178.483 176.870 0.048 0.000 1.081 45 L CA 1.834 56.615 54.840 -0.099 0.000 0.752 45 L CB -0.391 41.412 42.059 -0.427 0.000 0.896 45 L HN 0.620 nan 8.230 nan 0.000 0.433 46 D N -1.249 119.272 120.400 0.201 0.000 2.363 46 D HA -0.115 4.573 4.640 0.079 0.000 0.226 46 D C 1.113 177.684 176.300 0.452 0.000 1.020 46 D CA 0.679 54.863 54.000 0.306 0.000 0.892 46 D CB -0.347 40.614 40.800 0.268 0.000 0.900 46 D HN 0.450 nan 8.370 nan 0.000 0.531 47 L N -0.027 121.365 121.223 0.283 0.000 3.291 47 L HA 0.268 4.656 4.340 0.079 0.000 0.307 47 L C -0.650 176.070 176.870 -0.250 0.000 1.303 47 L CA -0.526 54.374 54.840 0.099 0.000 0.949 47 L CB 1.268 43.321 42.059 -0.011 0.000 1.375 47 L HN 0.033 nan 8.230 nan 0.000 0.596 48 C N 1.873 121.122 119.300 -0.084 0.000 2.301 48 C HA 0.730 5.238 4.460 0.079 0.000 0.313 48 C C -0.268 174.707 174.990 -0.025 0.000 1.121 48 C CA -0.585 58.361 59.018 -0.121 0.000 1.507 48 C CB -1.045 26.743 27.740 0.081 0.000 1.975 48 C HN 0.423 nan 8.230 nan 0.000 0.425 49 F N 2.997 123.019 119.950 0.119 0.000 2.741 49 F HA 0.724 5.298 4.527 0.080 0.000 0.313 49 F C -0.183 175.792 175.800 0.292 0.000 1.153 49 F CA -0.778 57.369 58.000 0.244 0.000 0.931 49 F CB 0.456 39.525 39.000 0.115 0.000 1.335 49 F HN 0.371 nan 8.300 nan 0.000 0.460 50 S N 0.709 116.816 115.700 0.678 0.000 2.632 50 S HA 0.634 5.152 4.470 0.079 0.000 0.267 50 S C 1.036 175.955 174.600 0.531 0.000 1.276 50 S CA -0.255 58.232 58.200 0.479 0.000 0.998 50 S CB 1.345 64.812 63.200 0.445 0.000 0.953 50 S HN 1.351 nan 8.310 nan 0.000 0.547 51 A N 1.223 124.266 122.820 0.372 0.000 1.892 51 A HA -0.175 4.192 4.320 0.079 0.000 0.218 51 A C 1.791 179.557 177.584 0.305 0.000 1.188 51 A CA 2.153 54.394 52.037 0.339 0.000 0.631 51 A CB -1.394 17.745 19.000 0.232 0.000 0.822 51 A HN 0.893 nan 8.150 nan 0.000 0.447 52 D N -1.317 119.229 120.400 0.243 0.000 2.104 52 D HA -0.156 4.531 4.640 0.079 0.000 0.194 52 D C 1.629 178.002 176.300 0.122 0.000 0.994 52 D CA 1.437 55.532 54.000 0.158 0.000 0.830 52 D CB -0.476 40.411 40.800 0.145 0.000 0.959 52 D HN 0.500 nan 8.370 nan 0.000 0.452 53 F N 0.085 120.048 119.950 0.022 0.000 2.102 53 F HA -0.188 4.386 4.527 0.078 0.000 0.298 53 F C 2.140 177.862 175.800 -0.130 0.000 1.105 53 F CA 1.076 59.005 58.000 -0.119 0.000 1.239 53 F CB -0.297 38.549 39.000 -0.257 0.000 0.991 53 F HN -0.111 nan 8.300 nan 0.000 0.474 54 F N 0.309 120.261 119.950 0.003 0.000 2.075 54 F HA -0.183 4.392 4.527 0.080 0.000 0.297 54 F C 2.205 177.860 175.800 -0.240 0.000 1.113 54 F CA 1.869 59.709 58.000 -0.267 0.000 1.218 54 F CB -0.918 37.967 39.000 -0.191 0.000 0.984 54 F HN -0.179 nan 8.300 nan 0.000 0.472 55 V N 0.005 119.898 119.914 -0.035 0.000 2.287 55 V HA -0.345 3.822 4.120 0.079 0.000 0.248 55 V C 2.433 178.364 176.094 -0.271 0.000 1.053 55 V CA 2.135 64.362 62.300 -0.122 0.000 1.027 55 V CB -1.144 30.699 31.823 0.033 0.000 0.646 55 V HN 0.422 nan 8.190 nan 0.000 0.447 56 S N -0.877 114.652 115.700 -0.284 0.000 2.365 56 S HA -0.304 4.214 4.470 0.079 0.000 0.225 56 S C 2.035 176.340 174.600 -0.492 0.000 1.039 56 S CA 1.875 59.858 58.200 -0.363 0.000 1.033 56 S CB -0.926 62.036 63.200 -0.397 0.000 0.887 56 S HN 0.636 nan 8.310 nan 0.000 0.447 57 C N 1.521 120.445 119.300 -0.628 0.000 2.413 57 C HA -0.031 4.477 4.460 0.079 0.000 0.276 57 C C 2.561 177.268 174.990 -0.471 0.000 1.248 57 C CA 0.310 58.968 59.018 -0.601 0.000 1.742 57 C CB -1.370 25.972 27.740 -0.664 0.000 2.017 57 C HN 0.519 nan 8.230 nan 0.000 0.481 58 I N 0.674 120.914 120.570 -0.550 0.000 2.315 58 I HA -0.107 4.110 4.170 0.079 0.000 0.248 58 I C 2.572 178.546 176.117 -0.238 0.000 1.117 58 I CA 1.507 62.574 61.300 -0.390 0.000 1.404 58 I CB -1.034 36.725 38.000 -0.401 0.000 1.071 58 I HN 0.373 nan 8.210 nan 0.000 0.419 59 R N 0.885 121.225 120.500 -0.267 0.000 2.075 59 R HA -0.140 4.248 4.340 0.079 0.000 0.232 59 R C 2.105 178.227 176.300 -0.297 0.000 1.126 59 R CA 0.874 56.842 56.100 -0.220 0.000 0.963 59 R CB -0.785 29.399 30.300 -0.194 0.000 0.858 59 R HN 0.359 nan 8.270 nan 0.000 0.435 60 K N 0.184 120.305 120.400 -0.466 0.000 2.113 60 K HA -0.174 4.194 4.320 0.079 0.000 0.208 60 K C 0.655 176.793 176.600 -0.771 0.000 1.047 60 K CA 1.561 57.431 56.287 -0.696 0.000 0.928 60 K CB -0.026 31.850 32.500 -1.040 0.000 0.716 60 K HN 0.166 nan 8.250 nan 0.000 0.446 61 Y N 0.437 120.542 120.300 -0.324 0.000 2.607 61 Y HA 0.249 4.846 4.550 0.079 0.000 0.266 61 Y C -0.470 175.314 175.900 -0.193 0.000 1.178 61 Y CA -0.572 57.324 58.100 -0.339 0.000 1.226 61 Y CB -0.451 37.735 38.460 -0.457 0.000 1.144 61 Y HN 0.122 nan 8.280 nan 0.000 0.528 62 N N 0.257 118.906 118.700 -0.084 0.000 2.707 62 N HA -0.237 4.550 4.740 0.079 0.000 0.253 62 N C 0.477 175.991 175.510 0.006 0.000 0.998 62 N CA 0.462 53.486 53.050 -0.044 0.000 0.751 62 N CB -1.207 37.259 38.487 -0.035 0.000 0.920 62 N HN 0.443 nan 8.380 nan 0.000 0.539 63 L N -0.749 120.484 121.223 0.017 0.000 2.270 63 L HA -0.021 4.367 4.340 0.079 0.000 0.210 63 L C 0.917 177.842 176.870 0.091 0.000 1.104 63 L CA 0.955 55.839 54.840 0.073 0.000 0.804 63 L CB 0.089 42.203 42.059 0.092 0.000 0.937 63 L HN 0.335 nan 8.230 nan 0.000 0.450 64 Q N -0.462 119.377 119.800 0.064 0.000 3.394 64 Q HA 0.209 4.596 4.340 0.079 0.000 0.285 64 Q C -1.901 174.112 176.000 0.020 0.000 0.866 64 Q CA -1.089 54.751 55.803 0.060 0.000 0.844 64 Q CB 0.974 29.791 28.738 0.132 0.000 1.472 64 Q HN 0.123 nan 8.270 nan 0.000 0.401 65 P HA -0.074 nan 4.420 nan 0.000 0.226 65 P C 0.502 177.796 177.300 -0.010 0.000 1.153 65 P CA 0.829 63.924 63.100 -0.008 0.000 0.777 65 P CB 0.530 32.223 31.700 -0.012 0.000 0.794 66 N N -0.370 118.321 118.700 -0.014 0.000 2.353 66 N HA 0.095 4.883 4.740 0.079 0.000 0.185 66 N C 0.623 176.125 175.510 -0.014 0.000 1.098 66 N CA 0.354 53.392 53.050 -0.020 0.000 0.872 66 N CB 0.301 38.767 38.487 -0.035 0.000 0.970 66 N HN 0.284 nan 8.380 nan 0.000 0.467 67 L N 1.087 122.310 121.223 0.000 0.000 2.317 67 L HA 0.328 4.715 4.340 0.079 0.000 0.281 67 L C 0.749 177.640 176.870 0.035 0.000 1.024 67 L CA -0.752 54.100 54.840 0.019 0.000 0.810 67 L CB 1.619 43.702 42.059 0.040 0.000 1.240 67 L HN -0.049 nan 8.230 nan 0.000 0.427 68 S N 0.001 115.723 115.700 0.037 0.000 2.596 68 S HA 0.047 4.565 4.470 0.079 0.000 0.260 68 S C 0.579 175.220 174.600 0.069 0.000 1.336 68 S CA -0.619 57.606 58.200 0.042 0.000 0.993 68 S CB 0.930 64.153 63.200 0.038 0.000 0.923 68 S HN 0.612 nan 8.310 nan 0.000 0.567 69 D N 0.831 121.270 120.400 0.066 0.000 2.116 69 D HA -0.137 4.551 4.640 0.079 0.000 0.193 69 D C 1.844 178.218 176.300 0.123 0.000 0.998 69 D CA 1.699 55.755 54.000 0.093 0.000 0.836 69 D CB -0.384 40.462 40.800 0.077 0.000 0.951 69 D HN 0.749 nan 8.370 nan 0.000 0.449 70 E N 0.249 120.509 120.200 0.099 0.000 2.077 70 E HA -0.184 4.213 4.350 0.079 0.000 0.193 70 E C 1.956 178.628 176.600 0.120 0.000 0.989 70 E CA 0.853 57.315 56.400 0.103 0.000 0.800 70 E CB -0.020 29.726 29.700 0.076 0.000 0.746 70 E HN 0.384 nan 8.360 nan 0.000 0.452 71 E N -0.113 120.153 120.200 0.109 0.000 2.204 71 E HA -0.121 4.277 4.350 0.079 0.000 0.194 71 E C 2.063 178.774 176.600 0.186 0.000 0.989 71 E CA 0.555 57.023 56.400 0.114 0.000 0.824 71 E CB 0.215 29.956 29.700 0.069 0.000 0.756 71 E HN 0.025 nan 8.360 nan 0.000 0.477 72 V N 1.083 121.133 119.914 0.228 0.000 2.270 72 V HA -0.265 3.902 4.120 0.079 0.000 0.245 72 V C 2.230 178.610 176.094 0.477 0.000 1.043 72 V CA 1.506 64.043 62.300 0.394 0.000 1.014 72 V CB -0.483 31.558 31.823 0.362 0.000 0.645 72 V HN 0.297 nan 8.190 nan 0.000 0.447 73 L N -0.050 121.384 121.223 0.351 0.000 2.013 73 L HA -0.250 4.137 4.340 0.079 0.000 0.212 73 L C 2.397 179.390 176.870 0.205 0.000 1.073 73 L CA 1.847 56.850 54.840 0.271 0.000 0.753 73 L CB -0.925 41.258 42.059 0.207 0.000 0.890 73 L HN 0.359 nan 8.230 nan 0.000 0.432 74 D N -0.978 119.530 120.400 0.180 0.000 2.117 74 D HA -0.219 4.468 4.640 0.079 0.000 0.198 74 D C 1.930 178.318 176.300 0.146 0.000 0.982 74 D CA 1.236 55.315 54.000 0.132 0.000 0.828 74 D CB -0.239 40.626 40.800 0.108 0.000 0.967 74 D HN 0.329 nan 8.370 nan 0.000 0.464 75 Y N -0.028 120.302 120.300 0.050 0.000 2.200 75 Y HA -0.222 4.375 4.550 0.079 0.000 0.290 75 Y C 1.759 177.636 175.900 -0.039 0.000 1.137 75 Y CA 1.421 59.492 58.100 -0.050 0.000 1.163 75 Y CB -0.467 37.888 38.460 -0.175 0.000 0.988 75 Y HN -0.048 nan 8.280 nan 0.000 0.518 76 Y N -0.471 119.778 120.300 -0.085 0.000 2.389 76 Y HA 0.163 4.759 4.550 0.078 0.000 0.292 76 Y C 1.059 176.862 175.900 -0.160 0.000 1.117 76 Y CA 0.425 58.397 58.100 -0.213 0.000 1.195 76 Y CB 0.002 38.494 38.460 0.053 0.000 1.076 76 Y HN -0.067 nan 8.280 nan 0.000 0.548 77 L N -2.332 118.939 121.223 0.079 0.000 2.635 77 L HA 0.242 4.629 4.340 0.079 0.000 0.250 77 L C -0.410 176.610 176.870 0.250 0.000 1.117 77 L CA -0.547 54.336 54.840 0.073 0.000 0.834 77 L CB 0.429 42.487 42.059 -0.002 0.000 1.544 77 L HN -0.147 nan 8.230 nan 0.000 0.511 78 F N -0.711 119.294 119.950 0.091 0.000 2.815 78 F HA 0.388 4.962 4.527 0.078 0.000 0.335 78 F C 1.232 177.176 175.800 0.240 0.000 1.179 78 F CA -0.395 57.725 58.000 0.200 0.000 1.204 78 F CB 0.442 39.662 39.000 0.367 0.000 1.050 78 F HN 0.376 nan 8.300 nan 0.000 0.510 79 A N -0.151 122.816 122.820 0.245 0.000 2.070 79 A HA -0.123 4.245 4.320 0.079 0.000 0.220 79 A C 2.005 179.656 177.584 0.112 0.000 1.159 79 A CA 1.382 53.544 52.037 0.209 0.000 0.656 79 A CB -0.232 18.862 19.000 0.156 0.000 0.800 79 A HN 0.377 nan 8.150 nan 0.000 0.453 80 K N -1.016 119.401 120.400 0.027 0.000 2.358 80 K HA 0.369 4.737 4.320 0.079 0.000 0.197 80 K C 0.636 177.183 176.600 -0.088 0.000 1.025 80 K CA 0.352 56.626 56.287 -0.022 0.000 1.104 80 K CB 0.228 32.708 32.500 -0.034 0.000 0.855 80 K HN 0.603 nan 8.250 nan 0.000 0.531 81 G N 0.301 109.016 108.800 -0.140 0.000 2.746 81 G HA2 -0.011 3.996 3.960 0.079 0.000 0.685 81 G HA3 -0.011 3.996 3.960 0.079 0.000 0.685 81 G C -0.175 174.381 174.900 -0.573 0.000 1.350 81 G CA -0.753 44.224 45.100 -0.205 0.000 0.837 81 G HN 0.389 nan 8.290 nan 0.000 0.564 82 G N -1.269 107.272 108.800 -0.431 0.000 2.815 82 G HA2 0.674 4.682 3.960 0.079 0.000 0.305 82 G HA3 0.674 4.682 3.960 0.079 0.000 0.305 82 G C 0.629 175.559 174.900 0.050 0.000 1.277 82 G CA 0.434 45.321 45.100 -0.355 0.000 0.795 82 G HN 0.771 nan 8.290 nan 0.000 0.528 83 K N -0.571 119.911 120.400 0.137 0.000 2.103 83 K HA 0.199 4.566 4.320 0.079 0.000 0.204 83 K C 0.775 177.467 176.600 0.154 0.000 1.052 83 K CA 1.525 57.889 56.287 0.127 0.000 0.945 83 K CB -0.037 32.536 32.500 0.123 0.000 0.722 83 K HN 0.669 nan 8.250 nan 0.000 0.443 84 S N -1.496 114.349 115.700 0.243 0.000 2.701 84 S HA 0.027 4.544 4.470 0.079 0.000 0.267 84 S C 0.115 174.821 174.600 0.177 0.000 1.034 84 S CA -0.852 57.447 58.200 0.166 0.000 0.867 84 S CB 0.254 63.530 63.200 0.127 0.000 1.123 84 S HN -0.012 nan 8.310 nan 0.000 0.470 85 L N 2.155 123.422 121.223 0.074 0.000 2.046 85 L HA 0.263 4.651 4.340 0.079 0.000 0.208 85 L C 2.372 179.290 176.870 0.079 0.000 1.077 85 L CA 2.960 57.813 54.840 0.021 0.000 0.747 85 L CB -1.449 40.587 42.059 -0.039 0.000 0.896 85 L HN 1.073 nan 8.230 nan 0.000 0.432 86 G N -0.798 108.079 108.800 0.128 0.000 2.529 86 G HA2 -0.403 3.604 3.960 0.079 0.000 0.219 86 G HA3 -0.403 3.604 3.960 0.079 0.000 0.219 86 G C 1.521 176.520 174.900 0.165 0.000 1.177 86 G CA 0.986 46.201 45.100 0.191 0.000 0.773 86 G HN 0.586 nan 8.290 nan 0.000 0.573 87 E N -0.608 119.713 120.200 0.202 0.000 2.110 87 E HA -0.129 4.269 4.350 0.079 0.000 0.193 87 E C 2.099 178.822 176.600 0.206 0.000 0.988 87 E CA 0.674 57.218 56.400 0.241 0.000 0.804 87 E CB -0.243 29.663 29.700 0.344 0.000 0.745 87 E HN 0.446 nan 8.360 nan 0.000 0.458 88 F N 0.758 120.658 119.950 -0.083 0.000 2.126 88 F HA -0.218 4.356 4.527 0.078 0.000 0.299 88 F C 1.988 177.626 175.800 -0.270 0.000 1.096 88 F CA 1.347 59.065 58.000 -0.470 0.000 1.255 88 F CB -0.257 38.355 39.000 -0.645 0.000 0.997 88 F HN -0.126 nan 8.300 nan 0.000 0.479 89 V N 0.577 120.428 119.914 -0.106 0.000 2.392 89 V HA -0.264 3.904 4.120 0.079 0.000 0.249 89 V C 2.392 178.403 176.094 -0.139 0.000 1.059 89 V CA 2.062 64.229 62.300 -0.220 0.000 1.051 89 V CB -0.705 30.866 31.823 -0.421 0.000 0.658 89 V HN 0.322 nan 8.190 nan 0.000 0.455 90 E N 0.463 120.637 120.200 -0.044 0.000 2.072 90 E HA -0.174 4.223 4.350 0.079 0.000 0.191 90 E C 2.241 178.834 176.600 -0.011 0.000 0.985 90 E CA 1.070 57.486 56.400 0.028 0.000 0.801 90 E CB -0.217 29.533 29.700 0.084 0.000 0.750 90 E HN 0.623 nan 8.360 nan 0.000 0.452 91 K N 0.516 120.865 120.400 -0.086 0.000 2.217 91 K HA 0.049 4.417 4.320 0.079 0.000 0.202 91 K C 2.147 178.659 176.600 -0.146 0.000 1.051 91 K CA 0.804 57.024 56.287 -0.112 0.000 0.952 91 K CB -0.013 32.461 32.500 -0.044 0.000 0.736 91 K HN 0.003 nan 8.250 nan 0.000 0.453 92 A N 1.968 124.608 122.820 -0.300 0.000 1.902 92 A HA -0.139 4.229 4.320 0.079 0.000 0.217 92 A C 2.139 179.885 177.584 0.269 0.000 1.181 92 A CA 1.177 53.106 52.037 -0.178 0.000 0.623 92 A CB -0.583 18.169 19.000 -0.412 0.000 0.818 92 A HN 0.156 nan 8.150 nan 0.000 0.443 93 I N -0.483 120.276 120.570 0.315 0.000 2.208 93 I HA -0.309 3.908 4.170 0.079 0.000 0.245 93 I C 2.509 178.808 176.117 0.304 0.000 1.097 93 I CA 1.673 63.225 61.300 0.420 0.000 1.363 93 I CB -0.255 37.898 38.000 0.254 0.000 1.051 93 I HN 0.321 nan 8.210 nan 0.000 0.413 94 K N 0.260 120.775 120.400 0.192 0.000 2.025 94 K HA -0.111 4.257 4.320 0.079 0.000 0.207 94 K C 2.055 178.867 176.600 0.354 0.000 1.049 94 K CA 1.191 57.609 56.287 0.219 0.000 0.933 94 K CB -0.261 32.233 32.500 -0.010 0.000 0.714 94 K HN 0.126 nan 8.250 nan 0.000 0.438 95 V N 1.698 121.770 119.914 0.264 0.000 2.568 95 V HA -0.250 3.918 4.120 0.079 0.000 0.253 95 V C 2.149 178.170 176.094 -0.121 0.000 1.072 95 V CA 1.873 64.238 62.300 0.108 0.000 1.084 95 V CB -0.726 31.141 31.823 0.073 0.000 0.676 95 V HN 0.350 nan 8.190 nan 0.000 0.469 96 A N -0.464 122.349 122.820 -0.011 0.000 2.259 96 A HA -0.192 4.175 4.320 0.079 0.000 0.212 96 A C 1.779 179.221 177.584 -0.236 0.000 1.178 96 A CA 1.367 53.286 52.037 -0.196 0.000 0.734 96 A CB -0.533 18.471 19.000 0.007 0.000 0.774 96 A HN 0.527 nan 8.150 nan 0.000 0.481 97 D N 0.373 120.708 120.400 -0.108 0.000 2.228 97 D HA -0.194 4.494 4.640 0.079 0.000 0.203 97 D C 1.715 177.960 176.300 -0.091 0.000 0.988 97 D CA 1.695 55.682 54.000 -0.022 0.000 0.864 97 D CB -0.317 40.545 40.800 0.104 0.000 0.928 97 D HN 0.818 nan 8.370 nan 0.000 0.469 98 I N -3.265 117.081 120.570 -0.374 0.000 3.419 98 I HA 0.019 4.236 4.170 0.079 0.000 0.286 98 I C 0.220 176.127 176.117 -0.349 0.000 1.268 98 I CA 0.159 61.203 61.300 -0.426 0.000 1.414 98 I CB -0.272 37.416 38.000 -0.519 0.000 1.074 98 I HN -0.310 nan 8.210 nan 0.000 0.457 99 F N 2.788 122.684 119.950 -0.090 0.000 2.651 99 F HA 0.164 4.739 4.527 0.079 0.000 0.369 99 F C 1.814 177.322 175.800 -0.487 0.000 1.187 99 F CA -0.256 57.644 58.000 -0.166 0.000 1.335 99 F CB -1.535 37.433 39.000 -0.053 0.000 1.707 99 F HN 0.252 nan 8.300 nan 0.000 0.637 100 H N 0.454 119.035 119.070 -0.816 0.000 2.403 100 H HA 0.003 4.606 4.556 0.079 0.000 0.298 100 H C -0.175 174.549 175.328 -1.006 0.000 1.059 100 H CA 1.569 56.654 56.048 -1.605 0.000 1.363 100 H CB 0.600 29.169 29.762 -1.988 0.000 1.410 100 H HN 0.511 nan 8.280 nan 0.000 0.528 101 D N -3.096 116.975 120.400 -0.548 0.000 2.768 101 D HA 0.044 4.732 4.640 0.079 0.000 0.327 101 D C -0.294 175.756 176.300 -0.417 0.000 1.302 101 D CA -0.691 53.015 54.000 -0.489 0.000 0.897 101 D CB -0.199 40.515 40.800 -0.142 0.000 1.420 101 D HN -0.078 nan 8.370 nan 0.000 0.494 102 Y N -0.223 120.065 120.300 -0.021 0.000 2.517 102 Y HA 0.164 4.761 4.550 0.079 0.000 0.281 102 Y C 1.831 177.739 175.900 0.014 0.000 1.125 102 Y CA 0.307 58.403 58.100 -0.007 0.000 1.283 102 Y CB -0.190 38.263 38.460 -0.012 0.000 1.042 102 Y HN 0.371 nan 8.280 nan 0.000 0.547 103 E N 0.056 120.347 120.200 0.152 0.000 2.051 103 E HA -0.194 4.204 4.350 0.079 0.000 0.192 103 E C 2.288 178.951 176.600 0.105 0.000 0.991 103 E CA 1.506 57.971 56.400 0.109 0.000 0.799 103 E CB -0.543 29.208 29.700 0.085 0.000 0.748 103 E HN 0.309 nan 8.360 nan 0.000 0.449 104 V N 1.864 121.847 119.914 0.115 0.000 2.343 104 V HA -0.249 3.919 4.120 0.079 0.000 0.247 104 V C 2.160 178.379 176.094 0.208 0.000 1.051 104 V CA 1.509 63.899 62.300 0.149 0.000 1.036 104 V CB -0.329 31.596 31.823 0.170 0.000 0.654 104 V HN 0.244 nan 8.190 nan 0.000 0.451 105 I N 0.000 120.658 120.570 0.146 0.000 2.151 105 I HA -0.301 3.917 4.170 0.079 0.000 0.243 105 I C 2.567 178.721 176.117 0.063 0.000 1.080 105 I CA 2.415 63.773 61.300 0.097 0.000 1.339 105 I CB -0.502 37.508 38.000 0.017 0.000 1.039 105 I HN 0.485 nan 8.210 nan 0.000 0.409 106 E N 1.008 121.250 120.200 0.069 0.000 2.072 106 E HA -0.239 4.158 4.350 0.079 0.000 0.191 106 E C 1.700 178.337 176.600 0.062 0.000 0.985 106 E CA 1.370 57.791 56.400 0.036 0.000 0.801 106 E CB 0.081 29.802 29.700 0.034 0.000 0.750 106 E HN 0.405 nan 8.360 nan 0.000 0.452 107 D N 0.896 121.371 120.400 0.125 0.000 2.116 107 D HA -0.201 4.487 4.640 0.079 0.000 0.193 107 D C 2.026 178.450 176.300 0.206 0.000 0.998 107 D CA 0.757 54.875 54.000 0.197 0.000 0.836 107 D CB -0.395 40.568 40.800 0.272 0.000 0.951 107 D HN 0.201 nan 8.370 nan 0.000 0.449 108 L N 1.103 122.451 121.223 0.207 0.000 2.012 108 L HA -0.137 4.250 4.340 0.079 0.000 0.210 108 L C 2.168 178.991 176.870 -0.078 0.000 1.073 108 L CA 2.057 56.862 54.840 -0.058 0.000 0.748 108 L CB -1.051 41.075 42.059 0.113 0.000 0.891 108 L HN -0.001 nan 8.230 nan 0.000 0.431 109 A N -0.821 121.959 122.820 -0.067 0.000 1.902 109 A HA -0.234 4.134 4.320 0.079 0.000 0.217 109 A C 2.333 179.879 177.584 -0.064 0.000 1.181 109 A CA 1.935 53.888 52.037 -0.140 0.000 0.623 109 A CB -0.511 18.393 19.000 -0.160 0.000 0.818 109 A HN 0.514 nan 8.150 nan 0.000 0.443 110 K N -1.087 119.317 120.400 0.006 0.000 2.032 110 K HA -0.199 4.168 4.320 0.079 0.000 0.209 110 K C 2.177 178.849 176.600 0.120 0.000 1.048 110 K CA 1.553 57.869 56.287 0.049 0.000 0.927 110 K CB -0.394 32.133 32.500 0.044 0.000 0.712 110 K HN 0.784 nan 8.250 nan 0.000 0.441 111 H N 0.272 119.350 119.070 0.013 0.000 2.389 111 H HA -0.022 4.581 4.556 0.078 0.000 0.299 111 H C 1.753 177.133 175.328 0.086 0.000 1.081 111 H CA 1.513 57.597 56.048 0.059 0.000 1.345 111 H CB 0.169 29.884 29.762 -0.078 0.000 1.393 111 H HN 0.200 nan 8.280 nan 0.000 0.520 112 A N 0.893 123.644 122.820 -0.114 0.000 1.873 112 A HA -0.058 4.309 4.320 0.079 0.000 0.215 112 A C 2.856 180.497 177.584 0.095 0.000 1.186 112 A CA 1.414 53.372 52.037 -0.132 0.000 0.616 112 A CB -0.889 17.963 19.000 -0.246 0.000 0.823 112 A HN 0.296 nan 8.150 nan 0.000 0.442 113 V N -1.110 118.891 119.914 0.145 0.000 2.343 113 V HA -0.238 3.929 4.120 0.079 0.000 0.247 113 V C 2.297 178.533 176.094 0.237 0.000 1.051 113 V CA 2.141 64.602 62.300 0.268 0.000 1.036 113 V CB -0.972 30.973 31.823 0.203 0.000 0.654 113 V HN 0.597 nan 8.190 nan 0.000 0.451 114 F N 1.522 121.509 119.950 0.062 0.000 2.134 114 F HA -0.165 4.410 4.527 0.081 0.000 0.299 114 F C 2.351 178.220 175.800 0.115 0.000 1.097 114 F CA 1.772 59.828 58.000 0.095 0.000 1.264 114 F CB -0.438 38.603 39.000 0.067 0.000 1.001 114 F HN 0.169 nan 8.300 nan 0.000 0.479 115 N N 0.268 118.946 118.700 -0.037 0.000 2.270 115 N HA -0.129 4.658 4.740 0.079 0.000 0.181 115 N C 1.782 177.238 175.510 -0.091 0.000 1.016 115 N CA 0.806 53.773 53.050 -0.139 0.000 0.870 115 N CB -0.120 38.263 38.487 -0.174 0.000 0.979 115 N HN 0.255 nan 8.380 nan 0.000 0.431 116 K N 0.707 121.111 120.400 0.008 0.000 2.097 116 K HA -0.156 4.211 4.320 0.079 0.000 0.206 116 K C 1.930 178.525 176.600 -0.009 0.000 1.049 116 K CA 0.728 57.024 56.287 0.015 0.000 0.933 116 K CB -0.809 31.724 32.500 0.055 0.000 0.717 116 K HN 0.344 nan 8.250 nan 0.000 0.442 117 Y N 2.343 122.581 120.300 -0.103 0.000 2.145 117 Y HA -0.175 4.424 4.550 0.082 0.000 0.286 117 Y C 1.785 177.595 175.900 -0.150 0.000 1.145 117 Y CA 1.675 59.711 58.100 -0.106 0.000 1.148 117 Y CB -0.085 38.304 38.460 -0.120 0.000 0.981 117 Y HN -0.078 nan 8.280 nan 0.000 0.507 118 K N 0.160 120.257 120.400 -0.505 0.000 2.362 118 K HA -0.134 4.234 4.320 0.079 0.000 0.200 118 K C 1.563 177.960 176.600 -0.338 0.000 1.046 118 K CA 1.403 57.367 56.287 -0.538 0.000 0.952 118 K CB -0.079 32.163 32.500 -0.431 0.000 0.753 118 K HN 0.528 nan 8.250 nan 0.000 0.466 119 E N -0.438 119.627 120.200 -0.226 0.000 2.442 119 E HA 0.006 4.404 4.350 0.079 0.000 0.195 119 E C 0.655 177.193 176.600 -0.104 0.000 1.030 119 E CA 0.304 56.635 56.400 -0.116 0.000 0.869 119 E CB 0.471 30.143 29.700 -0.046 0.000 0.857 119 E HN 0.417 nan 8.360 nan 0.000 0.505 120 G N 1.027 109.747 108.800 -0.134 0.000 2.142 120 G HA2 -0.233 3.774 3.960 0.079 0.000 0.225 120 G HA3 -0.233 3.774 3.960 0.079 0.000 0.225 120 G C 0.077 175.035 174.900 0.097 0.000 1.015 120 G CA -0.045 45.089 45.100 0.056 0.000 0.716 120 G HN 0.125 nan 8.290 nan 0.000 0.508 121 V N 0.851 120.759 119.914 -0.009 0.000 2.530 121 V HA 0.397 4.565 4.120 0.079 0.000 0.282 121 V C 1.741 177.801 176.094 -0.056 0.000 1.048 121 V CA 0.336 62.607 62.300 -0.049 0.000 0.997 121 V CB 1.479 33.267 31.823 -0.057 0.000 0.987 121 V HN 0.931 nan 8.190 nan 0.000 0.477 122 V N 2.903 122.725 119.914 -0.153 0.000 3.379 122 V HA 0.450 4.617 4.120 0.079 0.000 0.249 122 V C 0.331 176.458 176.094 0.054 0.000 1.184 122 V CA 0.450 62.666 62.300 -0.140 0.000 1.106 122 V CB 0.210 31.697 31.823 -0.560 0.000 0.826 122 V HN 0.562 nan 8.190 nan 0.000 0.465 123 L N 1.625 122.852 121.223 0.007 0.000 2.409 123 L HA 0.809 5.197 4.340 0.079 0.000 0.272 123 L C -1.128 175.720 176.870 -0.036 0.000 0.980 123 L CA -0.790 54.076 54.840 0.044 0.000 0.826 123 L CB 2.017 44.090 42.059 0.024 0.000 1.268 123 L HN 0.312 nan 8.230 nan 0.000 0.407 124 M N 4.523 124.095 119.600 -0.047 0.000 2.124 124 M HA 0.395 4.923 4.480 0.079 0.000 0.280 124 M C -1.529 174.669 176.300 -0.169 0.000 0.954 124 M CA -0.051 55.130 55.300 -0.197 0.000 0.958 124 M CB 1.713 34.138 32.600 -0.292 0.000 1.611 124 M HN 0.488 nan 8.290 nan 0.000 0.449 125 E N 4.286 124.384 120.200 -0.170 0.000 2.046 125 E HA 0.289 4.686 4.350 0.079 0.000 0.279 125 E C -1.240 175.313 176.600 -0.077 0.000 0.989 125 E CA -0.262 56.103 56.400 -0.059 0.000 0.798 125 E CB 0.712 30.388 29.700 -0.040 0.000 1.086 125 E HN 0.477 nan 8.360 nan 0.000 0.399 126 F N 2.960 122.957 119.950 0.079 0.000 2.389 126 F HA 0.272 4.846 4.527 0.078 0.000 0.337 126 F C 1.033 176.908 175.800 0.124 0.000 1.112 126 F CA -0.435 57.616 58.000 0.085 0.000 1.192 126 F CB 0.800 39.866 39.000 0.110 0.000 1.185 126 F HN 0.333 nan 8.300 nan 0.000 0.552 127 R N 2.667 123.359 120.500 0.320 0.000 2.807 127 R HA 0.776 5.163 4.340 0.079 0.000 0.276 127 R C -1.987 174.491 176.300 0.296 0.000 0.979 127 R CA -0.884 55.343 56.100 0.212 0.000 0.928 127 R CB 2.156 32.407 30.300 -0.083 0.000 1.191 127 R HN 0.682 nan 8.270 nan 0.000 0.471 128 Y N -1.997 118.400 120.300 0.162 0.000 2.656 128 Y HA 0.549 5.146 4.550 0.079 0.000 0.334 128 Y C -1.617 174.370 175.900 0.146 0.000 1.179 128 Y CA -1.166 57.030 58.100 0.160 0.000 1.050 128 Y CB 1.877 40.431 38.460 0.157 0.000 1.308 128 Y HN 0.640 nan 8.280 nan 0.000 0.456 129 S N 3.706 119.453 115.700 0.078 0.000 2.532 129 S HA 0.448 4.966 4.470 0.079 0.000 0.318 129 S C -2.109 172.539 174.600 0.080 0.000 1.083 129 S CA -1.788 56.397 58.200 -0.025 0.000 1.131 129 S CB 0.801 64.047 63.200 0.076 0.000 0.973 129 S HN 0.589 nan 8.310 nan 0.000 0.468 130 P HA -0.111 nan 4.420 nan 0.000 0.215 130 P C 1.719 179.033 177.300 0.023 0.000 1.157 130 P CA 1.708 64.834 63.100 0.043 0.000 0.863 130 P CB -0.467 31.057 31.700 -0.294 0.000 0.787 131 T N -3.959 110.581 114.554 -0.022 0.000 2.867 131 T HA -0.138 4.259 4.350 0.079 0.000 0.268 131 T C 1.770 176.558 174.700 0.146 0.000 1.057 131 T CA 0.525 62.634 62.100 0.016 0.000 1.136 131 T CB -1.393 67.470 68.868 -0.008 0.000 0.874 131 T HN -0.101 nan 8.240 nan 0.000 0.466 132 F N 2.237 122.237 119.950 0.083 0.000 2.026 132 F HA -0.054 4.521 4.527 0.080 0.000 0.296 132 F C 2.448 178.438 175.800 0.317 0.000 1.133 132 F CA 1.368 59.507 58.000 0.233 0.000 1.188 132 F CB -0.557 38.546 39.000 0.172 0.000 0.968 132 F HN -0.035 nan 8.300 nan 0.000 0.476 133 V N 0.310 120.421 119.914 0.327 0.000 2.546 133 V HA -0.348 3.819 4.120 0.079 0.000 0.254 133 V C 2.443 178.497 176.094 -0.068 0.000 1.076 133 V CA 1.732 63.987 62.300 -0.076 0.000 1.087 133 V CB -1.565 30.077 31.823 -0.302 0.000 0.674 133 V HN 0.513 nan 8.190 nan 0.000 0.470 134 A N 0.125 122.956 122.820 0.019 0.000 2.021 134 A HA -0.032 4.335 4.320 0.079 0.000 0.216 134 A C 1.983 179.552 177.584 -0.026 0.000 1.163 134 A CA 1.151 53.188 52.037 0.000 0.000 0.676 134 A CB -0.526 18.489 19.000 0.025 0.000 0.818 134 A HN 0.670 nan 8.150 nan 0.000 0.453 135 F N 0.834 120.721 119.950 -0.104 0.000 2.186 135 F HA -0.034 4.540 4.527 0.078 0.000 0.299 135 F C 1.814 177.531 175.800 -0.139 0.000 1.090 135 F CA 1.784 59.699 58.000 -0.142 0.000 1.307 135 F CB -0.465 38.397 39.000 -0.229 0.000 1.019 135 F HN 0.075 nan 8.300 nan 0.000 0.489 136 K N 0.278 119.961 120.400 -1.195 0.000 2.026 136 K HA -0.145 4.223 4.320 0.079 0.000 0.208 136 K C 1.002 177.185 176.600 -0.694 0.000 1.048 136 K CA 1.894 57.538 56.287 -1.072 0.000 0.929 136 K CB -0.756 31.152 32.500 -0.986 0.000 0.713 136 K HN 0.538 nan 8.250 nan 0.000 0.439 137 Y N 0.594 120.699 120.300 -0.325 0.000 2.636 137 Y HA 0.326 4.923 4.550 0.079 0.000 0.260 137 Y C -0.424 175.368 175.900 -0.180 0.000 1.177 137 Y CA -0.578 57.370 58.100 -0.252 0.000 1.209 137 Y CB 0.112 38.377 38.460 -0.326 0.000 1.166 137 Y HN 0.055 nan 8.280 nan 0.000 0.531 138 N N 1.664 120.339 118.700 -0.041 0.000 2.688 138 N HA -0.201 4.586 4.740 0.079 0.000 0.258 138 N C -0.606 174.918 175.510 0.023 0.000 1.016 138 N CA 0.552 53.601 53.050 -0.002 0.000 0.747 138 N CB -0.999 37.489 38.487 0.001 0.000 0.895 138 N HN 0.401 nan 8.380 nan 0.000 0.543 139 L N -0.144 121.086 121.223 0.011 0.000 2.475 139 L HA 0.238 4.625 4.340 0.079 0.000 0.253 139 L C 1.021 177.980 176.870 0.148 0.000 1.198 139 L CA -0.243 54.630 54.840 0.055 0.000 0.814 139 L CB 0.401 42.396 42.059 -0.107 0.000 1.134 139 L HN 0.078 nan 8.230 nan 0.000 0.478 140 D N 0.676 121.251 120.400 0.293 0.000 2.274 140 D HA 0.174 4.862 4.640 0.079 0.000 0.239 140 D C 1.017 177.429 176.300 0.186 0.000 1.104 140 D CA -0.437 53.675 54.000 0.187 0.000 0.840 140 D CB 1.302 42.190 40.800 0.145 0.000 1.100 140 D HN 0.462 nan 8.370 nan 0.000 0.477 141 I N 1.135 121.752 120.570 0.078 0.000 2.335 141 I HA -0.166 4.051 4.170 0.079 0.000 0.251 141 I C 1.404 177.637 176.117 0.192 0.000 1.129 141 I CA 0.778 62.068 61.300 -0.018 0.000 1.402 141 I CB -0.110 37.615 38.000 -0.458 0.000 1.069 141 I HN 0.228 nan 8.210 nan 0.000 0.424 142 E N 1.885 122.263 120.200 0.298 0.000 2.085 142 E HA -0.153 4.245 4.350 0.079 0.000 0.194 142 E C 2.397 179.125 176.600 0.213 0.000 0.994 142 E CA 1.459 58.085 56.400 0.376 0.000 0.801 142 E CB -0.308 29.567 29.700 0.292 0.000 0.743 142 E HN 0.637 nan 8.360 nan 0.000 0.453 143 L N 0.228 121.493 121.223 0.071 0.000 2.179 143 L HA -0.044 4.343 4.340 0.079 0.000 0.208 143 L C 2.554 179.437 176.870 0.022 0.000 1.096 143 L CA 0.365 55.117 54.840 -0.147 0.000 0.779 143 L CB -0.337 41.314 42.059 -0.680 0.000 0.922 143 L HN 0.063 nan 8.230 nan 0.000 0.443 144 I N -0.204 120.524 120.570 0.265 0.000 2.118 144 I HA -0.389 3.828 4.170 0.079 0.000 0.241 144 I C 2.671 178.887 176.117 0.165 0.000 1.070 144 I CA 1.735 63.202 61.300 0.278 0.000 1.327 144 I CB -0.376 37.767 38.000 0.239 0.000 1.034 144 I HN 0.297 nan 8.210 nan 0.000 0.405 145 H N 0.803 119.986 119.070 0.188 0.000 2.352 145 H HA -0.203 4.401 4.556 0.079 0.000 0.299 145 H C 2.291 177.608 175.328 -0.018 0.000 1.097 145 H CA 1.934 58.072 56.048 0.151 0.000 1.311 145 H CB -0.010 29.933 29.762 0.302 0.000 1.377 145 H HN 0.321 nan 8.280 nan 0.000 0.504 146 Q N -0.488 119.316 119.800 0.006 0.000 2.135 146 Q HA -0.150 4.237 4.340 0.079 0.000 0.204 146 Q C 2.532 178.464 176.000 -0.113 0.000 0.981 146 Q CA 1.286 57.040 55.803 -0.082 0.000 0.856 146 Q CB -0.134 28.585 28.738 -0.032 0.000 0.902 146 Q HN 0.619 nan 8.270 nan 0.000 0.425 147 A N 0.760 123.539 122.820 -0.068 0.000 1.877 147 A HA -0.171 4.197 4.320 0.079 0.000 0.216 147 A C 2.023 179.544 177.584 -0.106 0.000 1.186 147 A CA 1.153 53.162 52.037 -0.046 0.000 0.620 147 A CB -0.587 18.441 19.000 0.046 0.000 0.822 147 A HN 0.301 nan 8.150 nan 0.000 0.443 148 I N -0.568 119.891 120.570 -0.186 0.000 2.179 148 I HA -0.202 4.015 4.170 0.079 0.000 0.242 148 I C 2.358 178.324 176.117 -0.251 0.000 1.088 148 I CA 1.111 62.252 61.300 -0.265 0.000 1.357 148 I CB -0.337 37.394 38.000 -0.449 0.000 1.051 148 I HN 0.145 nan 8.210 nan 0.000 0.409 149 V N 1.049 120.764 119.914 -0.332 0.000 2.343 149 V HA -0.314 3.853 4.120 0.079 0.000 0.247 149 V C 2.532 178.530 176.094 -0.160 0.000 1.051 149 V CA 1.984 64.112 62.300 -0.286 0.000 1.036 149 V CB -0.667 30.917 31.823 -0.398 0.000 0.654 149 V HN 0.415 nan 8.190 nan 0.000 0.451 150 K N 0.189 120.508 120.400 -0.136 0.000 2.026 150 K HA -0.156 4.211 4.320 0.079 0.000 0.208 150 K C 2.176 178.735 176.600 -0.069 0.000 1.048 150 K CA 1.772 58.009 56.287 -0.083 0.000 0.929 150 K CB -0.675 31.786 32.500 -0.064 0.000 0.713 150 K HN 0.471 nan 8.250 nan 0.000 0.439 151 G N 1.315 110.071 108.800 -0.073 0.000 2.418 151 G HA2 -0.228 3.780 3.960 0.079 0.000 0.217 151 G HA3 -0.228 3.780 3.960 0.079 0.000 0.217 151 G C 1.519 176.389 174.900 -0.050 0.000 1.158 151 G CA 1.076 46.144 45.100 -0.053 0.000 0.771 151 G HN 0.285 nan 8.290 nan 0.000 0.545 152 I N 0.401 120.932 120.570 -0.065 0.000 2.142 152 I HA -0.165 4.053 4.170 0.079 0.000 0.240 152 I C 2.829 178.921 176.117 -0.040 0.000 1.078 152 I CA 1.333 62.613 61.300 -0.035 0.000 1.343 152 I CB -0.229 37.756 38.000 -0.024 0.000 1.046 152 I HN 0.117 nan 8.210 nan 0.000 0.405 153 K N 0.733 121.101 120.400 -0.053 0.000 2.063 153 K HA -0.216 4.151 4.320 0.079 0.000 0.208 153 K C 1.993 178.552 176.600 -0.067 0.000 1.048 153 K CA 1.593 57.847 56.287 -0.054 0.000 0.928 153 K CB -0.226 32.250 32.500 -0.040 0.000 0.713 153 K HN 0.408 nan 8.250 nan 0.000 0.442 154 E N 0.438 120.605 120.200 -0.055 0.000 2.077 154 E HA -0.166 4.232 4.350 0.079 0.000 0.193 154 E C 2.096 178.656 176.600 -0.068 0.000 0.989 154 E CA 1.296 57.663 56.400 -0.055 0.000 0.800 154 E CB -0.015 29.658 29.700 -0.044 0.000 0.746 154 E HN 0.081 nan 8.360 nan 0.000 0.452 155 V N 0.908 120.788 119.914 -0.056 0.000 2.379 155 V HA -0.181 3.986 4.120 0.079 0.000 0.245 155 V C 2.384 178.420 176.094 -0.097 0.000 1.044 155 V CA 1.066 63.339 62.300 -0.046 0.000 1.036 155 V CB -0.247 31.590 31.823 0.023 0.000 0.664 155 V HN 0.101 nan 8.190 nan 0.000 0.453 156 V N -0.053 119.782 119.914 -0.132 0.000 2.392 156 V HA -0.297 3.871 4.120 0.079 0.000 0.249 156 V C 2.439 178.291 176.094 -0.403 0.000 1.059 156 V CA 2.241 64.387 62.300 -0.258 0.000 1.051 156 V CB -0.596 31.069 31.823 -0.264 0.000 0.658 156 V HN 0.556 nan 8.190 nan 0.000 0.455 157 E N -0.164 119.857 120.200 -0.298 0.000 2.047 157 E HA -0.192 4.205 4.350 0.079 0.000 0.191 157 E C 2.019 178.545 176.600 -0.124 0.000 0.987 157 E CA 1.022 57.291 56.400 -0.218 0.000 0.799 157 E CB -0.289 29.359 29.700 -0.086 0.000 0.752 157 E HN 0.452 nan 8.360 nan 0.000 0.449 158 L N 0.149 121.307 121.223 -0.108 0.000 2.129 158 L HA -0.141 4.247 4.340 0.079 0.000 0.212 158 L C 1.320 178.129 176.870 -0.100 0.000 1.087 158 L CA 1.513 56.303 54.840 -0.083 0.000 0.757 158 L CB -0.072 41.937 42.059 -0.083 0.000 0.896 158 L HN 0.164 nan 8.230 nan 0.000 0.434 159 L N -0.357 120.770 121.223 -0.159 0.000 2.628 159 L HA 0.170 4.558 4.340 0.079 0.000 0.229 159 L C 0.561 177.345 176.870 -0.143 0.000 1.137 159 L CA 0.619 55.325 54.840 -0.225 0.000 0.909 159 L CB -1.175 40.658 42.059 -0.377 0.000 1.137 159 L HN 0.355 nan 8.230 nan 0.000 0.470 160 D N 0.020 120.377 120.400 -0.072 0.000 2.907 160 D HA -0.260 4.427 4.640 0.079 0.000 0.226 160 D C 0.439 176.820 176.300 0.136 0.000 1.141 160 D CA 0.688 54.723 54.000 0.058 0.000 0.779 160 D CB -1.080 39.748 40.800 0.047 0.000 1.095 160 D HN 0.576 nan 8.370 nan 0.000 0.430 161 H N -2.614 116.408 119.070 -0.080 0.000 2.822 161 H HA -0.225 4.378 4.556 0.079 0.000 0.295 161 H C 1.236 176.422 175.328 -0.237 0.000 1.151 161 H CA 1.308 57.265 56.048 -0.152 0.000 1.151 161 H CB -0.699 29.017 29.762 -0.077 0.000 1.343 161 H HN 0.453 nan 8.280 nan 0.000 0.382 162 K N 0.487 120.851 120.400 -0.060 0.000 2.362 162 K HA 0.108 4.475 4.320 0.079 0.000 0.200 162 K C 1.258 177.890 176.600 0.054 0.000 1.046 162 K CA 0.660 56.981 56.287 0.057 0.000 0.952 162 K CB 0.655 33.247 32.500 0.154 0.000 0.753 162 K HN 0.420 nan 8.250 nan 0.000 0.466 163 I N 0.574 121.094 120.570 -0.084 0.000 2.569 163 I HA 0.171 4.388 4.170 0.079 0.000 0.296 163 I C -1.315 174.665 176.117 -0.228 0.000 1.028 163 I CA -0.924 60.355 61.300 -0.035 0.000 1.082 163 I CB 1.477 39.547 38.000 0.117 0.000 1.264 163 I HN 0.026 nan 8.210 nan 0.000 0.429 164 H N 5.287 124.414 119.070 0.096 0.000 2.476 164 H HA 0.595 5.198 4.556 0.079 0.000 0.328 164 H C -0.913 174.458 175.328 0.071 0.000 1.073 164 H CA -0.486 55.620 56.048 0.098 0.000 1.229 164 H CB 1.863 31.687 29.762 0.104 0.000 1.432 164 H HN 0.248 nan 8.280 nan 0.000 0.477 165 V N 2.156 122.173 119.914 0.171 0.000 2.604 165 V HA 0.796 4.964 4.120 0.079 0.000 0.305 165 V C -0.119 176.071 176.094 0.159 0.000 1.043 165 V CA -0.706 61.682 62.300 0.147 0.000 0.888 165 V CB 1.553 33.479 31.823 0.172 0.000 0.995 165 V HN 0.970 nan 8.190 nan 0.000 0.429 166 A N 4.549 127.465 122.820 0.160 0.000 2.435 166 A HA 0.992 5.360 4.320 0.079 0.000 0.296 166 A C -1.332 176.395 177.584 0.238 0.000 1.147 166 A CA -0.715 51.429 52.037 0.179 0.000 0.775 166 A CB 1.636 20.739 19.000 0.172 0.000 1.340 166 A HN 0.734 nan 8.150 nan 0.000 0.427 167 L N 0.390 121.775 121.223 0.271 0.000 2.354 167 L HA 0.651 5.039 4.340 0.079 0.000 0.269 167 L C -0.474 176.726 176.870 0.550 0.000 1.005 167 L CA -0.258 54.825 54.840 0.404 0.000 0.819 167 L CB 2.049 44.309 42.059 0.335 0.000 1.311 167 L HN 0.732 nan 8.230 nan 0.000 0.423 168 M N 1.769 121.698 119.600 0.548 0.000 2.535 168 M HA 0.386 4.914 4.480 0.079 0.000 0.314 168 M C -1.110 175.341 176.300 0.252 0.000 1.153 168 M CA -0.443 55.117 55.300 0.433 0.000 0.924 168 M CB 2.522 35.272 32.600 0.251 0.000 1.710 168 M HN 0.569 nan 8.290 nan 0.000 0.451 169 C N 4.010 123.202 119.300 -0.180 0.000 2.319 169 C HA 0.719 5.226 4.460 0.079 0.000 0.335 169 C C -0.468 174.378 174.990 -0.240 0.000 1.274 169 C CA -0.530 58.159 59.018 -0.548 0.000 1.806 169 C CB -0.369 26.702 27.740 -1.115 0.000 2.329 169 C HN 0.788 nan 8.230 nan 0.000 0.524 170 I N 5.433 125.847 120.570 -0.260 0.000 2.378 170 I HA 0.454 4.672 4.170 0.079 0.000 0.291 170 I C 0.931 176.909 176.117 -0.232 0.000 0.992 170 I CA -0.047 61.097 61.300 -0.260 0.000 1.154 170 I CB 1.485 39.385 38.000 -0.166 0.000 1.315 170 I HN 0.822 nan 8.210 nan 0.000 0.448 171 G N 3.422 112.027 108.800 -0.325 0.000 2.400 171 G HA2 0.615 4.623 3.960 0.079 0.000 0.301 171 G HA3 0.615 4.623 3.960 0.079 0.000 0.301 171 G C -0.309 174.438 174.900 -0.255 0.000 1.154 171 G CA -0.198 44.805 45.100 -0.161 0.000 0.852 171 G HN 0.616 nan 8.290 nan 0.000 0.511 172 T N -1.752 112.696 114.554 -0.176 0.000 2.906 172 T HA 0.855 5.253 4.350 0.079 0.000 0.295 172 T C 0.382 175.045 174.700 -0.061 0.000 1.075 172 T CA 0.171 62.108 62.100 -0.272 0.000 1.005 172 T CB 1.705 70.484 68.868 -0.148 0.000 1.136 172 T HN 2.401 nan 8.240 nan 0.000 0.498 173 G N 0.982 109.803 108.800 0.035 0.000 2.757 173 G HA2 -0.011 3.996 3.960 0.079 0.000 0.638 173 G HA3 -0.011 3.996 3.960 0.079 0.000 0.638 173 G C -0.035 174.987 174.900 0.204 0.000 1.344 173 G CA -0.065 45.079 45.100 0.072 0.000 0.855 173 G HN 1.778 nan 8.290 nan 0.000 0.537 174 H N -0.620 118.555 119.070 0.176 0.000 2.567 174 H HA 0.434 5.037 4.556 0.079 0.000 0.267 174 H C -0.095 175.354 175.328 0.203 0.000 1.148 174 H CA 0.204 56.383 56.048 0.219 0.000 1.031 174 H CB 0.574 30.472 29.762 0.227 0.000 1.691 174 H HN 0.554 nan 8.280 nan 0.000 0.588 175 E N 1.112 121.349 120.200 0.060 0.000 2.134 175 E HA 0.415 4.813 4.350 0.079 0.000 0.278 175 E C 0.438 177.064 176.600 0.043 0.000 0.959 175 E CA -0.273 56.184 56.400 0.094 0.000 0.783 175 E CB 2.097 31.802 29.700 0.009 0.000 1.095 175 E HN 0.362 nan 8.360 nan 0.000 0.399 176 A N 3.729 126.644 122.820 0.158 0.000 1.917 176 A HA -0.266 4.101 4.320 0.079 0.000 0.219 176 A C 2.186 179.781 177.584 0.018 0.000 1.182 176 A CA 2.146 54.248 52.037 0.108 0.000 0.633 176 A CB -0.619 18.521 19.000 0.235 0.000 0.819 176 A HN 0.737 nan 8.150 nan 0.000 0.448 177 A N 0.188 123.026 122.820 0.031 0.000 1.873 177 A HA -0.291 4.077 4.320 0.079 0.000 0.218 177 A C 2.074 179.651 177.584 -0.011 0.000 1.193 177 A CA 2.295 54.337 52.037 0.009 0.000 0.629 177 A CB -0.740 18.268 19.000 0.014 0.000 0.826 177 A HN 0.568 nan 8.150 nan 0.000 0.447 178 N N 0.076 118.763 118.700 -0.022 0.000 2.142 178 N HA -0.064 4.723 4.740 0.079 0.000 0.186 178 N C 1.577 177.069 175.510 -0.030 0.000 1.023 178 N CA 1.576 54.609 53.050 -0.028 0.000 0.852 178 N CB -0.380 38.084 38.487 -0.038 0.000 0.998 178 N HN 0.556 nan 8.380 nan 0.000 0.424 179 I N 0.202 120.729 120.570 -0.071 0.000 2.226 179 I HA -0.222 3.995 4.170 0.079 0.000 0.245 179 I C 2.307 178.397 176.117 -0.045 0.000 1.100 179 I CA 0.853 62.105 61.300 -0.080 0.000 1.374 179 I CB -0.284 37.546 38.000 -0.282 0.000 1.057 179 I HN 0.066 nan 8.210 nan 0.000 0.413 180 K N 1.817 122.179 120.400 -0.064 0.000 2.057 180 K HA -0.110 4.258 4.320 0.079 0.000 0.207 180 K C 2.095 178.677 176.600 -0.031 0.000 1.049 180 K CA 1.921 58.174 56.287 -0.056 0.000 0.931 180 K CB -0.602 31.878 32.500 -0.035 0.000 0.714 180 K HN 0.285 nan 8.250 nan 0.000 0.440 181 A N 0.171 122.986 122.820 -0.007 0.000 1.933 181 A HA -0.128 4.239 4.320 0.079 0.000 0.218 181 A C 2.270 179.882 177.584 0.047 0.000 1.175 181 A CA 2.232 54.279 52.037 0.017 0.000 0.628 181 A CB -0.619 18.387 19.000 0.009 0.000 0.814 181 A HN 0.394 nan 8.150 nan 0.000 0.444 182 S N 0.272 116.003 115.700 0.051 0.000 2.355 182 S HA 0.000 4.518 4.470 0.079 0.000 0.222 182 S C 2.332 176.959 174.600 0.046 0.000 1.031 182 S CA 1.083 59.354 58.200 0.118 0.000 0.993 182 S CB -0.606 62.711 63.200 0.196 0.000 0.859 182 S HN 0.816 nan 8.310 nan 0.000 0.453 183 A N 2.510 125.240 122.820 -0.150 0.000 1.892 183 A HA -0.227 4.140 4.320 0.079 0.000 0.218 183 A C 1.858 179.252 177.584 -0.317 0.000 1.188 183 A CA 1.964 53.619 52.037 -0.636 0.000 0.631 183 A CB -0.841 17.848 19.000 -0.518 0.000 0.822 183 A HN 0.373 nan 8.150 nan 0.000 0.447 184 D N -1.309 119.028 120.400 -0.105 0.000 2.097 184 D HA -0.121 4.566 4.640 0.079 0.000 0.195 184 D C 1.637 177.946 176.300 0.014 0.000 0.989 184 D CA 1.169 55.154 54.000 -0.026 0.000 0.827 184 D CB -0.509 40.302 40.800 0.019 0.000 0.966 184 D HN 0.437 nan 8.370 nan 0.000 0.456 185 F N 1.315 121.225 119.950 -0.066 0.000 2.091 185 F HA -0.278 4.296 4.527 0.079 0.000 0.299 185 F C 2.548 178.369 175.800 0.034 0.000 1.103 185 F CA 1.270 59.281 58.000 0.018 0.000 1.228 185 F CB -0.521 38.509 39.000 0.049 0.000 0.984 185 F HN 0.067 nan 8.300 nan 0.000 0.477 186 C N 0.670 119.928 119.300 -0.070 0.000 2.413 186 C HA -0.192 4.315 4.460 0.079 0.000 0.277 186 C C 2.790 177.720 174.990 -0.099 0.000 1.228 186 C CA 1.526 60.400 59.018 -0.241 0.000 1.731 186 C CB -1.443 26.037 27.740 -0.434 0.000 2.042 186 C HN 0.550 nan 8.230 nan 0.000 0.468 187 L N 0.739 121.852 121.223 -0.184 0.000 2.056 187 L HA -0.131 4.257 4.340 0.079 0.000 0.207 187 L C 2.801 179.577 176.870 -0.157 0.000 1.078 187 L CA 2.028 56.774 54.840 -0.157 0.000 0.749 187 L CB -0.887 41.067 42.059 -0.174 0.000 0.901 187 L HN 0.433 nan 8.230 nan 0.000 0.433 188 K N -0.422 119.845 120.400 -0.222 0.000 2.113 188 K HA -0.204 4.163 4.320 0.079 0.000 0.208 188 K C 1.179 177.463 176.600 -0.527 0.000 1.047 188 K CA 1.371 57.431 56.287 -0.377 0.000 0.928 188 K CB 0.013 32.228 32.500 -0.475 0.000 0.716 188 K HN 0.426 nan 8.250 nan 0.000 0.446 189 H N -0.108 118.823 119.070 -0.231 0.000 2.503 189 H HA 0.149 4.753 4.556 0.079 0.000 0.296 189 H C 0.791 176.119 175.328 0.000 0.000 1.097 189 H CA -0.121 55.808 56.048 -0.199 0.000 1.055 189 H CB 0.671 30.113 29.762 -0.535 0.000 1.580 189 H HN 0.186 nan 8.280 nan 0.000 0.546 190 K N 1.018 121.457 120.400 0.065 0.000 2.163 190 K HA -0.216 4.152 4.320 0.079 0.000 0.210 190 K C 2.065 178.710 176.600 0.076 0.000 1.048 190 K CA 1.431 57.761 56.287 0.072 0.000 0.928 190 K CB 0.095 32.588 32.500 -0.011 0.000 0.716 190 K HN 0.261 nan 8.250 nan 0.000 0.459 191 A N 1.367 124.216 122.820 0.048 0.000 2.024 191 A HA -0.204 4.164 4.320 0.079 0.000 0.220 191 A C 1.500 179.114 177.584 0.050 0.000 1.164 191 A CA 1.935 53.999 52.037 0.045 0.000 0.643 191 A CB -0.111 18.912 19.000 0.039 0.000 0.806 191 A HN 0.279 nan 8.150 nan 0.000 0.451 192 D N -2.161 118.257 120.400 0.031 0.000 2.431 192 D HA 0.164 4.852 4.640 0.079 0.000 0.227 192 D C -0.514 175.758 176.300 -0.047 0.000 1.030 192 D CA 0.153 54.121 54.000 -0.052 0.000 0.897 192 D CB 0.079 40.800 40.800 -0.132 0.000 1.058 192 D HN 0.336 nan 8.370 nan 0.000 0.500 193 F N 1.409 121.458 119.950 0.164 0.000 2.411 193 F HA 0.109 4.683 4.527 0.078 0.000 0.350 193 F C 1.452 177.321 175.800 0.116 0.000 1.114 193 F CA -0.871 57.224 58.000 0.158 0.000 1.135 193 F CB 1.628 40.701 39.000 0.123 0.000 1.120 193 F HN -0.299 nan 8.300 nan 0.000 0.495 194 V N 0.464 120.597 119.914 0.365 0.000 3.621 194 V HA 0.702 4.869 4.120 0.079 0.000 0.285 194 V C 0.542 176.737 176.094 0.168 0.000 1.346 194 V CA 0.606 63.053 62.300 0.245 0.000 1.104 194 V CB -0.165 31.828 31.823 0.283 0.000 0.913 194 V HN 0.781 nan 8.190 nan 0.000 0.432 195 G N -0.551 108.386 108.800 0.228 0.000 2.576 195 G HA2 0.551 4.558 3.960 0.079 0.000 0.290 195 G HA3 0.551 4.558 3.960 0.079 0.000 0.290 195 G C -2.250 172.793 174.900 0.238 0.000 1.442 195 G CA -0.579 44.596 45.100 0.124 0.000 0.792 195 G HN 0.161 nan 8.290 nan 0.000 0.491 196 F N 0.804 120.768 119.950 0.022 0.000 2.556 196 F HA 0.742 5.316 4.527 0.080 0.000 0.314 196 F C -1.224 174.655 175.800 0.132 0.000 1.106 196 F CA -1.172 56.836 58.000 0.015 0.000 0.911 196 F CB 2.602 41.602 39.000 -0.001 0.000 1.190 196 F HN 0.564 nan 8.300 nan 0.000 0.448 197 D N 2.180 122.309 120.400 -0.452 0.000 2.531 197 D HA 0.283 4.971 4.640 0.079 0.000 0.244 197 D C -1.883 174.223 176.300 -0.323 0.000 1.090 197 D CA -0.174 53.692 54.000 -0.223 0.000 0.989 197 D CB 1.569 42.321 40.800 -0.080 0.000 1.433 197 D HN 0.612 nan 8.370 nan 0.000 0.492 198 H N 0.475 119.494 119.070 -0.086 0.000 2.609 198 H HA 0.645 5.248 4.556 0.079 0.000 0.344 198 H C -0.784 174.534 175.328 -0.016 0.000 1.040 198 H CA -0.507 55.512 56.048 -0.048 0.000 1.216 198 H CB 1.317 31.129 29.762 0.084 0.000 1.529 198 H HN 0.492 nan 8.280 nan 0.000 0.519 199 G N 1.413 109.783 108.800 -0.718 0.000 3.105 199 G HA2 0.623 4.630 3.960 0.079 0.000 0.277 199 G HA3 0.623 4.630 3.960 0.079 0.000 0.277 199 G C -0.130 174.415 174.900 -0.593 0.000 1.375 199 G CA -0.350 44.330 45.100 -0.699 0.000 0.962 199 G HN 1.048 nan 8.290 nan 0.000 0.541 200 G N -1.326 107.256 108.800 -0.363 0.000 2.451 200 G HA2 -0.066 3.941 3.960 0.079 0.000 0.208 200 G HA3 -0.066 3.941 3.960 0.079 0.000 0.208 200 G C -0.310 174.537 174.900 -0.090 0.000 1.248 200 G CA -0.119 44.850 45.100 -0.219 0.000 0.989 200 G HN 1.046 nan 8.290 nan 0.000 0.559 201 H N 1.285 120.404 119.070 0.080 0.000 2.972 201 H HA 0.378 4.982 4.556 0.080 0.000 0.343 201 H C 0.825 176.268 175.328 0.192 0.000 1.054 201 H CA 1.088 57.215 56.048 0.133 0.000 1.412 201 H CB 0.700 30.562 29.762 0.167 0.000 1.385 201 H HN 0.608 nan 8.280 nan 0.000 0.600 202 E N 3.284 123.641 120.200 0.262 0.000 2.129 202 E HA 0.238 4.635 4.350 0.079 0.000 0.283 202 E C -0.777 175.941 176.600 0.197 0.000 1.080 202 E CA -0.635 55.901 56.400 0.227 0.000 0.867 202 E CB 0.351 30.141 29.700 0.150 0.000 1.056 202 E HN 0.415 nan 8.360 nan 0.000 0.404 203 V N 1.503 121.528 119.914 0.185 0.000 2.960 203 V HA 0.399 4.566 4.120 0.079 0.000 0.315 203 V C -0.174 175.953 176.094 0.055 0.000 1.087 203 V CA -1.172 61.201 62.300 0.122 0.000 0.982 203 V CB 1.880 33.814 31.823 0.184 0.000 1.039 203 V HN 0.562 nan 8.190 nan 0.000 0.437 204 D N 1.766 122.186 120.400 0.034 0.000 2.338 204 D HA 0.228 4.916 4.640 0.079 0.000 0.255 204 D C 0.823 177.120 176.300 -0.005 0.000 1.237 204 D CA 0.176 54.179 54.000 0.005 0.000 0.883 204 D CB 1.169 41.962 40.800 -0.012 0.000 1.087 204 D HN 0.652 nan 8.370 nan 0.000 0.485 205 L N 4.162 125.380 121.223 -0.009 0.000 2.554 205 L HA -0.010 4.377 4.340 0.079 0.000 0.226 205 L C 2.459 179.350 176.870 0.036 0.000 1.137 205 L CA 0.099 54.981 54.840 0.071 0.000 0.863 205 L CB -0.219 41.752 42.059 -0.146 0.000 0.985 205 L HN 0.433 nan 8.230 nan 0.000 0.451 206 K N 1.494 121.872 120.400 -0.037 0.000 2.113 206 K HA -0.292 4.076 4.320 0.079 0.000 0.208 206 K C 1.789 178.351 176.600 -0.063 0.000 1.047 206 K CA 2.047 58.316 56.287 -0.029 0.000 0.928 206 K CB -0.070 32.412 32.500 -0.031 0.000 0.716 206 K HN 0.460 nan 8.250 nan 0.000 0.446 207 E N 0.018 120.086 120.200 -0.220 0.000 2.085 207 E HA -0.210 4.188 4.350 0.079 0.000 0.194 207 E C 0.799 177.245 176.600 -0.257 0.000 0.994 207 E CA 1.228 57.427 56.400 -0.336 0.000 0.801 207 E CB -0.210 29.136 29.700 -0.591 0.000 0.743 207 E HN 0.524 nan 8.360 nan 0.000 0.453 208 Y N 1.123 121.524 120.300 0.169 0.000 2.465 208 Y HA 0.108 4.705 4.550 0.079 0.000 0.311 208 Y C 1.832 177.926 175.900 0.324 0.000 1.204 208 Y CA 0.262 58.509 58.100 0.244 0.000 1.272 208 Y CB -0.527 38.154 38.460 0.369 0.000 1.083 208 Y HN 0.043 nan 8.280 nan 0.000 0.508 209 K N 1.569 122.152 120.400 0.306 0.000 2.077 209 K HA -0.298 4.069 4.320 0.079 0.000 0.213 209 K C 2.011 178.767 176.600 0.259 0.000 1.051 209 K CA 2.259 58.704 56.287 0.262 0.000 0.929 209 K CB 0.036 32.615 32.500 0.132 0.000 0.715 209 K HN 0.456 nan 8.250 nan 0.000 0.451 210 E N 1.082 121.397 120.200 0.192 0.000 2.150 210 E HA -0.184 4.213 4.350 0.079 0.000 0.193 210 E C 2.106 178.799 176.600 0.154 0.000 0.985 210 E CA 1.237 57.724 56.400 0.144 0.000 0.814 210 E CB -0.567 29.185 29.700 0.086 0.000 0.752 210 E HN 0.537 nan 8.360 nan 0.000 0.466 211 I N 0.038 120.700 120.570 0.153 0.000 2.179 211 I HA -0.222 3.996 4.170 0.079 0.000 0.242 211 I C 2.375 178.509 176.117 0.028 0.000 1.088 211 I CA 1.327 62.650 61.300 0.038 0.000 1.357 211 I CB -0.421 37.534 38.000 -0.075 0.000 1.051 211 I HN -0.079 nan 8.210 nan 0.000 0.409 212 F N 1.085 121.158 119.950 0.206 0.000 2.186 212 F HA -0.200 4.374 4.527 0.079 0.000 0.299 212 F C 2.279 178.157 175.800 0.130 0.000 1.090 212 F CA 1.260 59.382 58.000 0.202 0.000 1.307 212 F CB -0.643 38.485 39.000 0.213 0.000 1.019 212 F HN 0.079 nan 8.300 nan 0.000 0.489 213 D N -0.691 119.881 120.400 0.287 0.000 2.116 213 D HA -0.266 4.421 4.640 0.079 0.000 0.193 213 D C 2.017 178.404 176.300 0.145 0.000 0.998 213 D CA 1.480 55.591 54.000 0.184 0.000 0.836 213 D CB -0.731 40.166 40.800 0.161 0.000 0.951 213 D HN 0.293 nan 8.370 nan 0.000 0.449 214 Y N 1.324 121.637 120.300 0.022 0.000 2.242 214 Y HA -0.170 4.428 4.550 0.079 0.000 0.291 214 Y C 2.209 178.069 175.900 -0.067 0.000 1.137 214 Y CA 0.802 58.883 58.100 -0.030 0.000 1.181 214 Y CB -0.316 38.110 38.460 -0.057 0.000 0.989 214 Y HN -0.197 nan 8.280 nan 0.000 0.527 215 V N 0.499 120.329 119.914 -0.139 0.000 2.358 215 V HA -0.253 3.915 4.120 0.079 0.000 0.246 215 V C 2.530 178.514 176.094 -0.183 0.000 1.047 215 V CA 2.254 64.392 62.300 -0.270 0.000 1.035 215 V CB -0.644 31.003 31.823 -0.293 0.000 0.658 215 V HN 0.293 nan 8.190 nan 0.000 0.452 216 R N 0.039 120.509 120.500 -0.049 0.000 2.073 216 R HA -0.134 4.253 4.340 0.079 0.000 0.229 216 R C 2.192 178.445 176.300 -0.078 0.000 1.120 216 R CA 1.559 57.641 56.100 -0.030 0.000 0.967 216 R CB -0.093 30.236 30.300 0.049 0.000 0.862 216 R HN 0.563 nan 8.270 nan 0.000 0.436 217 E N -0.312 119.837 120.200 -0.085 0.000 2.347 217 E HA -0.036 4.362 4.350 0.079 0.000 0.196 217 E C 1.043 177.543 176.600 -0.166 0.000 1.008 217 E CA 0.876 57.221 56.400 -0.092 0.000 0.852 217 E CB 0.344 30.024 29.700 -0.034 0.000 0.783 217 E HN 0.234 nan 8.360 nan 0.000 0.505 218 S N -0.554 114.971 115.700 -0.291 0.000 2.650 218 S HA 0.147 4.665 4.470 0.079 0.000 0.219 218 S C 1.169 175.654 174.600 -0.190 0.000 0.960 218 S CA 0.468 58.491 58.200 -0.296 0.000 0.925 218 S CB 0.711 63.621 63.200 -0.483 0.000 0.775 218 S HN 0.465 nan 8.310 nan 0.000 0.525 219 G N 0.617 109.326 108.800 -0.150 0.000 2.144 219 G HA2 -0.208 3.800 3.960 0.079 0.000 0.218 219 G HA3 -0.208 3.800 3.960 0.079 0.000 0.218 219 G C -0.111 174.718 174.900 -0.119 0.000 0.988 219 G CA -0.272 44.762 45.100 -0.111 0.000 0.659 219 G HN 0.404 nan 8.290 nan 0.000 0.522 220 V N 2.992 122.822 119.914 -0.141 0.000 2.313 220 V HA 0.484 4.651 4.120 0.079 0.000 0.278 220 V C -1.410 174.573 176.094 -0.184 0.000 1.017 220 V CA -1.513 60.699 62.300 -0.146 0.000 0.823 220 V CB 1.710 33.465 31.823 -0.114 0.000 1.010 220 V HN 0.222 nan 8.190 nan 0.000 0.443 221 P HA 0.305 nan 4.420 nan 0.000 0.274 221 P C -0.890 176.200 177.300 -0.350 0.000 1.246 221 P CA -0.256 62.580 63.100 -0.440 0.000 0.795 221 P CB 1.236 32.407 31.700 -0.881 0.000 1.006 222 L N 0.437 121.602 121.223 -0.097 0.000 2.334 222 L HA 0.552 4.940 4.340 0.079 0.000 0.276 222 L C 0.458 177.462 176.870 0.222 0.000 1.014 222 L CA -0.526 54.384 54.840 0.117 0.000 0.815 222 L CB 1.894 44.054 42.059 0.168 0.000 1.268 222 L HN 0.362 nan 8.230 nan 0.000 0.428 223 S N 2.494 118.347 115.700 0.254 0.000 2.776 223 S HA 0.640 5.158 4.470 0.079 0.000 0.284 223 S C -0.867 173.797 174.600 0.106 0.000 1.160 223 S CA -0.599 57.719 58.200 0.197 0.000 1.051 223 S CB 1.229 64.559 63.200 0.217 0.000 1.037 223 S HN 0.442 nan 8.310 nan 0.000 0.485 224 V N 2.861 122.818 119.914 0.071 0.000 2.815 224 V HA 0.691 4.859 4.120 0.079 0.000 0.314 224 V C -0.637 175.556 176.094 0.165 0.000 1.064 224 V CA -0.915 61.454 62.300 0.116 0.000 0.952 224 V CB 1.053 32.887 31.823 0.019 0.000 1.020 224 V HN 0.898 nan 8.190 nan 0.000 0.439 225 H N 2.463 121.628 119.070 0.159 0.000 2.975 225 H HA 0.718 5.322 4.556 0.079 0.000 0.303 225 H C 0.477 175.907 175.328 0.170 0.000 1.023 225 H CA 1.426 57.612 56.048 0.230 0.000 1.473 225 H CB 0.570 30.502 29.762 0.284 0.000 1.498 225 H HN 1.243 nan 8.280 nan 0.000 0.549 226 A N 1.579 124.527 122.820 0.214 0.000 2.604 226 A HA 0.561 4.929 4.320 0.079 0.000 0.295 226 A C 0.717 178.352 177.584 0.086 0.000 1.067 226 A CA -0.412 51.700 52.037 0.125 0.000 0.683 226 A CB 0.851 19.888 19.000 0.061 0.000 1.281 226 A HN 1.078 nan 8.150 nan 0.000 0.407 227 G N 0.184 109.014 108.800 0.051 0.000 2.221 227 G HA2 -0.247 3.761 3.960 0.079 0.000 0.265 227 G HA3 -0.247 3.761 3.960 0.079 0.000 0.265 227 G C 0.487 175.386 174.900 -0.002 0.000 1.041 227 G CA 1.152 46.262 45.100 0.017 0.000 0.807 227 G HN 1.118 nan 8.290 nan 0.000 0.502 228 E N -0.750 119.437 120.200 -0.021 0.000 2.110 228 E HA 0.019 4.416 4.350 0.079 0.000 0.193 228 E C 0.351 176.865 176.600 -0.143 0.000 0.950 228 E CA 0.034 56.337 56.400 -0.162 0.000 0.840 228 E CB 0.177 29.670 29.700 -0.345 0.000 0.809 228 E HN 0.279 nan 8.360 nan 0.000 0.465 229 D N 1.228 121.584 120.400 -0.074 0.000 2.336 229 D HA -0.014 4.673 4.640 0.079 0.000 0.249 229 D C 1.218 177.501 176.300 -0.030 0.000 1.213 229 D CA -0.101 53.869 54.000 -0.049 0.000 0.870 229 D CB 1.856 42.658 40.800 0.003 0.000 1.076 229 D HN 0.072 nan 8.370 nan 0.000 0.483 230 V N 1.983 121.873 119.914 -0.040 0.000 3.305 230 V HA -0.099 4.069 4.120 0.079 0.000 0.269 230 V C 1.812 177.902 176.094 -0.007 0.000 1.157 230 V CA 1.657 63.940 62.300 -0.029 0.000 1.157 230 V CB -1.340 30.459 31.823 -0.040 0.000 0.772 230 V HN 0.648 nan 8.190 nan 0.000 0.498 231 T N -1.390 113.167 114.554 0.006 0.000 3.088 231 T HA 0.246 4.643 4.350 0.079 0.000 0.259 231 T C 0.692 175.404 174.700 0.020 0.000 1.122 231 T CA 0.037 62.147 62.100 0.017 0.000 1.095 231 T CB -0.628 68.259 68.868 0.032 0.000 0.930 231 T HN 0.480 nan 8.240 nan 0.000 0.508 232 L N 2.614 123.849 121.223 0.021 0.000 2.426 232 L HA 0.253 4.641 4.340 0.079 0.000 0.271 232 L C -0.888 175.992 176.870 0.017 0.000 1.169 232 L CA -1.738 53.116 54.840 0.023 0.000 0.836 232 L CB 0.292 42.370 42.059 0.031 0.000 1.112 232 L HN 0.015 nan 8.230 nan 0.000 0.465 233 P HA -0.015 nan 4.420 nan 0.000 0.245 233 P C -0.811 176.495 177.300 0.011 0.000 1.212 233 P CA 0.605 63.711 63.100 0.009 0.000 0.774 233 P CB 0.076 31.778 31.700 0.004 0.000 0.999 234 N N -1.447 117.265 118.700 0.020 0.000 3.339 234 N HA 0.155 4.943 4.740 0.079 0.000 0.275 234 N C -0.471 175.071 175.510 0.054 0.000 1.514 234 N CA -0.874 52.194 53.050 0.030 0.000 0.879 234 N CB -0.042 38.455 38.487 0.016 0.000 1.557 234 N HN -0.289 nan 8.380 nan 0.000 0.524 235 L N 0.099 121.380 121.223 0.096 0.000 2.872 235 L HA 0.375 4.763 4.340 0.079 0.000 0.245 235 L C 0.607 177.614 176.870 0.228 0.000 1.211 235 L CA -0.261 54.664 54.840 0.142 0.000 1.013 235 L CB -0.536 41.626 42.059 0.172 0.000 1.326 235 L HN 0.462 nan 8.230 nan 0.000 0.525 236 N N 0.717 119.508 118.700 0.151 0.000 2.137 236 N HA -0.187 4.600 4.740 0.079 0.000 0.190 236 N C 2.091 177.683 175.510 0.136 0.000 1.017 236 N CA 2.093 55.226 53.050 0.140 0.000 0.859 236 N CB -0.349 38.162 38.487 0.040 0.000 1.002 236 N HN 0.434 nan 8.380 nan 0.000 0.428 237 T N -1.124 113.482 114.554 0.087 0.000 2.833 237 T HA -0.059 4.338 4.350 0.079 0.000 0.269 237 T C 2.096 176.824 174.700 0.047 0.000 1.054 237 T CA 0.789 62.923 62.100 0.057 0.000 1.135 237 T CB -0.494 68.407 68.868 0.054 0.000 0.869 237 T HN 0.123 nan 8.240 nan 0.000 0.466 238 L N -1.130 120.121 121.223 0.046 0.000 2.072 238 L HA 0.062 4.449 4.340 0.079 0.000 0.205 238 L C 2.694 179.522 176.870 -0.069 0.000 1.079 238 L CA 1.284 56.101 54.840 -0.038 0.000 0.752 238 L CB -0.541 41.455 42.059 -0.105 0.000 0.906 238 L HN 0.173 nan 8.230 nan 0.000 0.436 239 Y N -0.188 120.103 120.300 -0.016 0.000 2.128 239 Y HA -0.283 4.315 4.550 0.079 0.000 0.284 239 Y C 2.949 178.834 175.900 -0.024 0.000 1.154 239 Y CA 1.777 59.866 58.100 -0.018 0.000 1.149 239 Y CB -0.500 37.950 38.460 -0.017 0.000 0.976 239 Y HN 0.105 nan 8.280 nan 0.000 0.505 240 S N -0.301 115.475 115.700 0.127 0.000 2.359 240 S HA -0.267 4.250 4.470 0.079 0.000 0.224 240 S C 2.324 176.917 174.600 -0.012 0.000 1.035 240 S CA 1.116 59.341 58.200 0.041 0.000 1.018 240 S CB -0.728 62.479 63.200 0.012 0.000 0.876 240 S HN 0.535 nan 8.310 nan 0.000 0.448 241 A N 1.101 123.901 122.820 -0.034 0.000 1.902 241 A HA -0.039 4.328 4.320 0.079 0.000 0.217 241 A C 2.081 179.637 177.584 -0.047 0.000 1.181 241 A CA 1.230 53.225 52.037 -0.069 0.000 0.623 241 A CB -0.616 18.352 19.000 -0.054 0.000 0.818 241 A HN 0.491 nan 8.150 nan 0.000 0.443 242 I N -1.203 119.344 120.570 -0.038 0.000 2.235 242 I HA -0.231 3.986 4.170 0.079 0.000 0.241 242 I C 2.745 178.858 176.117 -0.007 0.000 1.085 242 I CA 1.415 62.694 61.300 -0.035 0.000 1.378 242 I CB -0.308 37.647 38.000 -0.076 0.000 1.076 242 I HN 0.385 nan 8.210 nan 0.000 0.415 243 Q N -0.413 119.398 119.800 0.017 0.000 2.250 243 Q HA -0.007 4.381 4.340 0.079 0.000 0.200 243 Q C 2.178 178.196 176.000 0.031 0.000 0.941 243 Q CA 0.836 56.661 55.803 0.036 0.000 0.872 243 Q CB 0.533 29.317 28.738 0.075 0.000 0.965 243 Q HN 0.340 nan 8.270 nan 0.000 0.480 244 V N -0.135 119.794 119.914 0.024 0.000 2.521 244 V HA -0.095 4.072 4.120 0.079 0.000 0.239 244 V C 1.662 177.770 176.094 0.024 0.000 1.053 244 V CA 0.826 63.141 62.300 0.025 0.000 1.073 244 V CB -0.061 31.774 31.823 0.021 0.000 0.746 244 V HN 0.186 nan 8.190 nan 0.000 0.476 245 L N -0.167 121.048 121.223 -0.014 0.000 2.313 245 L HA 0.148 4.536 4.340 0.079 0.000 0.214 245 L C 1.086 177.964 176.870 0.014 0.000 1.119 245 L CA 1.013 55.839 54.840 -0.025 0.000 0.809 245 L CB -0.741 41.211 42.059 -0.179 0.000 0.933 245 L HN 0.347 nan 8.230 nan 0.000 0.449 246 K N -0.128 120.277 120.400 0.008 0.000 3.150 246 K HA -0.138 4.230 4.320 0.079 0.000 0.267 246 K C -0.017 176.597 176.600 0.024 0.000 1.028 246 K CA 0.479 56.777 56.287 0.018 0.000 0.753 246 K CB -2.326 30.191 32.500 0.028 0.000 1.288 246 K HN 0.290 nan 8.250 nan 0.000 0.473 247 V N -1.771 118.153 119.914 0.017 0.000 2.963 247 V HA 0.055 4.222 4.120 0.079 0.000 0.306 247 V C 1.555 177.689 176.094 0.067 0.000 1.077 247 V CA -0.135 62.193 62.300 0.046 0.000 1.124 247 V CB 1.222 33.066 31.823 0.035 0.000 0.987 247 V HN 0.213 nan 8.190 nan 0.000 0.487 248 E N 2.063 122.343 120.200 0.133 0.000 2.250 248 E HA 0.149 4.546 4.350 0.079 0.000 0.192 248 E C 0.514 177.189 176.600 0.124 0.000 0.986 248 E CA 0.665 57.159 56.400 0.157 0.000 0.849 248 E CB 0.348 30.227 29.700 0.297 0.000 0.797 248 E HN 0.750 nan 8.360 nan 0.000 0.482 249 R N -0.224 120.358 120.500 0.137 0.000 2.774 249 R HA 0.597 4.984 4.340 0.079 0.000 0.272 249 R C -0.590 175.729 176.300 0.032 0.000 1.000 249 R CA -0.657 55.468 56.100 0.042 0.000 0.906 249 R CB 1.920 32.203 30.300 -0.028 0.000 1.227 249 R HN -0.131 nan 8.270 nan 0.000 0.468 250 I N 0.445 121.009 120.570 -0.010 0.000 2.465 250 I HA 0.322 4.539 4.170 0.079 0.000 0.291 250 I C 0.501 176.594 176.117 -0.041 0.000 1.014 250 I CA -0.722 60.571 61.300 -0.011 0.000 1.093 250 I CB 2.226 40.217 38.000 -0.016 0.000 1.267 250 I HN 0.697 nan 8.210 nan 0.000 0.431 251 G N 4.384 113.152 108.800 -0.054 0.000 2.358 251 G HA2 0.329 4.336 3.960 0.079 0.000 0.273 251 G HA3 0.329 4.336 3.960 0.079 0.000 0.273 251 G C 0.331 175.120 174.900 -0.185 0.000 1.215 251 G CA 0.338 45.332 45.100 -0.177 0.000 0.910 251 G HN 0.946 nan 8.290 nan 0.000 0.467 252 H N 2.196 121.131 119.070 -0.224 0.000 1.967 252 H HA -0.331 4.272 4.556 0.078 0.000 0.090 252 H C 2.195 177.472 175.328 -0.084 0.000 0.617 252 H CA 1.988 57.943 56.048 -0.155 0.000 1.836 252 H CB -1.466 28.225 29.762 -0.119 0.000 2.161 252 H HN 1.948 nan 8.280 nan 0.000 0.950 253 G N 1.707 110.564 108.800 0.095 0.000 2.166 253 G HA2 -0.340 3.667 3.960 0.079 0.000 0.260 253 G HA3 -0.340 3.667 3.960 0.079 0.000 0.260 253 G C 1.199 176.102 174.900 0.004 0.000 0.986 253 G CA 1.650 46.764 45.100 0.022 0.000 0.683 253 G HN 0.948 nan 8.290 nan 0.000 0.527 254 I N -2.347 118.229 120.570 0.011 0.000 2.454 254 I HA -0.011 4.206 4.170 0.079 0.000 0.254 254 I C 2.353 178.437 176.117 -0.054 0.000 1.156 254 I CA 1.626 62.907 61.300 -0.032 0.000 1.433 254 I CB -0.416 37.521 38.000 -0.105 0.000 1.082 254 I HN 0.183 nan 8.210 nan 0.000 0.432 255 R N 1.004 121.476 120.500 -0.046 0.000 2.316 255 R HA 0.061 4.449 4.340 0.079 0.000 0.202 255 R C 2.156 178.433 176.300 -0.039 0.000 1.029 255 R CA 0.569 56.643 56.100 -0.043 0.000 1.018 255 R CB -0.260 30.021 30.300 -0.032 0.000 0.888 255 R HN 0.328 nan 8.270 nan 0.000 0.471 256 V N 1.169 121.056 119.914 -0.045 0.000 2.469 256 V HA -0.281 3.887 4.120 0.079 0.000 0.251 256 V C 2.417 178.486 176.094 -0.042 0.000 1.064 256 V CA 1.996 64.261 62.300 -0.059 0.000 1.066 256 V CB -0.584 31.201 31.823 -0.062 0.000 0.667 256 V HN 0.395 nan 8.190 nan 0.000 0.461 257 A N -0.383 122.419 122.820 -0.030 0.000 2.070 257 A HA -0.216 4.152 4.320 0.079 0.000 0.220 257 A C 2.030 179.602 177.584 -0.019 0.000 1.159 257 A CA 1.566 53.591 52.037 -0.020 0.000 0.656 257 A CB -0.398 18.591 19.000 -0.017 0.000 0.800 257 A HN 0.670 nan 8.150 nan 0.000 0.453 258 E N -0.441 119.746 120.200 -0.021 0.000 2.502 258 E HA 0.067 4.465 4.350 0.079 0.000 0.194 258 E C 0.097 176.697 176.600 -0.000 0.000 1.062 258 E CA 0.422 56.816 56.400 -0.011 0.000 0.867 258 E CB 0.110 29.805 29.700 -0.009 0.000 0.888 258 E HN 0.363 nan 8.360 nan 0.000 0.510 259 S N 0.190 115.886 115.700 -0.006 0.000 2.736 259 S HA 0.103 4.620 4.470 0.079 0.000 0.285 259 S C 0.273 174.869 174.600 -0.007 0.000 1.163 259 S CA -0.672 57.532 58.200 0.007 0.000 1.025 259 S CB 1.677 64.892 63.200 0.025 0.000 1.030 259 S HN -0.055 nan 8.310 nan 0.000 0.486 260 Q N 3.148 122.949 119.800 0.001 0.000 2.181 260 Q HA -0.122 4.265 4.340 0.079 0.000 0.205 260 Q C 1.681 177.676 176.000 -0.008 0.000 0.980 260 Q CA 2.538 58.337 55.803 -0.006 0.000 0.862 260 Q CB -0.170 28.567 28.738 -0.001 0.000 0.905 260 Q HN 0.913 nan 8.270 nan 0.000 0.429 261 E N -0.644 119.563 120.200 0.012 0.000 2.051 261 E HA -0.190 4.207 4.350 0.079 0.000 0.192 261 E C 1.791 178.365 176.600 -0.044 0.000 0.991 261 E CA 1.251 57.663 56.400 0.019 0.000 0.799 261 E CB -0.167 29.592 29.700 0.097 0.000 0.748 261 E HN 0.463 nan 8.360 nan 0.000 0.449 262 L N 0.538 121.704 121.223 -0.096 0.000 2.093 262 L HA -0.133 4.255 4.340 0.079 0.000 0.208 262 L C 2.489 179.285 176.870 -0.123 0.000 1.085 262 L CA 0.635 55.360 54.840 -0.191 0.000 0.755 262 L CB -0.258 41.648 42.059 -0.255 0.000 0.904 262 L HN 0.266 nan 8.230 nan 0.000 0.435 263 I N -0.143 120.380 120.570 -0.078 0.000 2.226 263 I HA -0.303 3.914 4.170 0.079 0.000 0.245 263 I C 2.045 178.124 176.117 -0.064 0.000 1.100 263 I CA 1.231 62.493 61.300 -0.063 0.000 1.374 263 I CB -0.359 37.616 38.000 -0.042 0.000 1.057 263 I HN 0.259 nan 8.210 nan 0.000 0.413 264 D N 0.552 120.921 120.400 -0.053 0.000 2.117 264 D HA -0.142 4.546 4.640 0.079 0.000 0.198 264 D C 2.336 178.603 176.300 -0.054 0.000 0.982 264 D CA 1.294 55.267 54.000 -0.046 0.000 0.828 264 D CB -0.161 40.621 40.800 -0.028 0.000 0.967 264 D HN 0.286 nan 8.370 nan 0.000 0.464 265 M N 0.075 119.636 119.600 -0.065 0.000 2.065 265 M HA -0.153 4.374 4.480 0.079 0.000 0.259 265 M C 2.342 178.596 176.300 -0.076 0.000 1.069 265 M CA 1.026 56.284 55.300 -0.070 0.000 1.110 265 M CB -0.256 32.281 32.600 -0.104 0.000 1.328 265 M HN -0.101 nan 8.290 nan 0.000 0.405 266 V N 0.587 120.446 119.914 -0.091 0.000 2.295 266 V HA -0.292 3.875 4.120 0.079 0.000 0.246 266 V C 2.216 178.255 176.094 -0.091 0.000 1.049 266 V CA 1.890 64.136 62.300 -0.089 0.000 1.024 266 V CB -0.671 31.097 31.823 -0.093 0.000 0.648 266 V HN 0.448 nan 8.190 nan 0.000 0.447 267 K N -0.225 120.120 120.400 -0.092 0.000 2.026 267 K HA -0.210 4.157 4.320 0.079 0.000 0.208 267 K C 2.153 178.703 176.600 -0.083 0.000 1.048 267 K CA 1.850 58.076 56.287 -0.101 0.000 0.929 267 K CB -0.209 32.236 32.500 -0.091 0.000 0.713 267 K HN 0.530 nan 8.250 nan 0.000 0.439 268 E N 0.584 120.746 120.200 -0.063 0.000 2.150 268 E HA -0.129 4.268 4.350 0.079 0.000 0.193 268 E C 1.404 177.978 176.600 -0.044 0.000 0.985 268 E CA 0.960 57.332 56.400 -0.048 0.000 0.814 268 E CB 0.176 29.855 29.700 -0.035 0.000 0.752 268 E HN 0.190 nan 8.360 nan 0.000 0.466 269 K N 0.378 120.749 120.400 -0.048 0.000 2.444 269 K HA 0.017 4.384 4.320 0.079 0.000 0.193 269 K C 0.279 176.852 176.600 -0.045 0.000 1.024 269 K CA 0.147 56.411 56.287 -0.039 0.000 1.077 269 K CB 0.161 32.640 32.500 -0.035 0.000 0.833 269 K HN -0.023 nan 8.250 nan 0.000 0.517 270 N N 1.087 119.746 118.700 -0.068 0.000 2.754 270 N HA -0.176 4.611 4.740 0.079 0.000 0.248 270 N C -1.055 174.406 175.510 -0.082 0.000 1.093 270 N CA 0.386 53.384 53.050 -0.086 0.000 0.699 270 N CB -1.447 37.002 38.487 -0.063 0.000 1.016 270 N HN 0.187 nan 8.380 nan 0.000 0.552 271 I N 0.599 121.119 120.570 -0.082 0.000 2.472 271 I HA 0.257 4.475 4.170 0.079 0.000 0.290 271 I C 0.866 176.923 176.117 -0.100 0.000 1.016 271 I CA -0.786 60.474 61.300 -0.066 0.000 1.348 271 I CB 1.109 39.078 38.000 -0.052 0.000 1.417 271 I HN 0.171 nan 8.210 nan 0.000 0.521 272 L N 6.886 128.059 121.223 -0.082 0.000 2.322 272 L HA 0.527 4.915 4.340 0.079 0.000 0.279 272 L C -1.013 175.819 176.870 -0.063 0.000 1.036 272 L CA -0.513 54.272 54.840 -0.091 0.000 0.807 272 L CB 1.063 43.076 42.059 -0.076 0.000 1.226 272 L HN 0.473 nan 8.230 nan 0.000 0.433 273 L N 4.609 125.800 121.223 -0.053 0.000 2.272 273 L HA 0.385 4.772 4.340 0.079 0.000 0.289 273 L C -0.277 176.558 176.870 -0.059 0.000 1.032 273 L CA -0.467 54.346 54.840 -0.046 0.000 0.810 273 L CB 1.318 43.361 42.059 -0.025 0.000 1.205 273 L HN 0.639 nan 8.230 nan 0.000 0.422 274 E N 3.300 123.440 120.200 -0.099 0.000 1.893 274 E HA 0.209 4.606 4.350 0.079 0.000 0.269 274 E C -0.699 175.753 176.600 -0.247 0.000 1.129 274 E CA -0.379 55.936 56.400 -0.142 0.000 0.904 274 E CB 0.988 30.631 29.700 -0.095 0.000 1.077 274 E HN 0.286 nan 8.360 nan 0.000 0.407 275 V N 2.481 122.287 119.914 -0.179 0.000 2.583 275 V HA 0.039 4.207 4.120 0.079 0.000 0.287 275 V C 0.145 176.087 176.094 -0.252 0.000 1.051 275 V CA -0.584 61.614 62.300 -0.170 0.000 1.010 275 V CB 1.094 32.863 31.823 -0.089 0.000 0.988 275 V HN 0.788 nan 8.190 nan 0.000 0.478 276 C N 6.963 126.141 119.300 -0.203 0.000 2.621 276 C HA 0.334 4.841 4.460 0.079 0.000 0.272 276 C C -1.127 173.768 174.990 -0.158 0.000 1.119 276 C CA -0.834 58.061 59.018 -0.203 0.000 1.593 276 C CB 0.329 27.954 27.740 -0.192 0.000 1.749 276 C HN 0.714 nan 8.230 nan 0.000 0.420 277 P HA -0.094 nan 4.420 nan 0.000 0.214 277 P C 1.523 178.657 177.300 -0.277 0.000 1.163 277 P CA 1.505 64.318 63.100 -0.479 0.000 0.883 277 P CB 0.254 31.592 31.700 -0.604 0.000 0.788 278 I N -1.074 119.329 120.570 -0.278 0.000 2.252 278 I HA -0.216 4.002 4.170 0.079 0.000 0.245 278 I C 2.530 178.361 176.117 -0.477 0.000 1.102 278 I CA 1.449 62.565 61.300 -0.305 0.000 1.385 278 I CB -0.734 37.114 38.000 -0.253 0.000 1.064 278 I HN 0.015 nan 8.210 nan 0.000 0.414 279 S N 1.195 116.588 115.700 -0.512 0.000 2.365 279 S HA -0.263 4.255 4.470 0.079 0.000 0.225 279 S C 1.713 176.115 174.600 -0.330 0.000 1.039 279 S CA 2.364 60.201 58.200 -0.605 0.000 1.033 279 S CB -0.576 62.572 63.200 -0.085 0.000 0.887 279 S HN 0.511 nan 8.310 nan 0.000 0.447 280 N N -0.167 118.442 118.700 -0.151 0.000 2.188 280 N HA -0.057 4.730 4.740 0.079 0.000 0.184 280 N C 1.675 177.124 175.510 -0.101 0.000 1.018 280 N CA 1.298 54.286 53.050 -0.103 0.000 0.858 280 N CB -0.120 38.387 38.487 0.033 0.000 0.989 280 N HN 0.221 nan 8.380 nan 0.000 0.426 281 V N 1.423 121.278 119.914 -0.098 0.000 2.323 281 V HA -0.147 4.020 4.120 0.079 0.000 0.244 281 V C 2.107 178.146 176.094 -0.091 0.000 1.041 281 V CA 1.312 63.560 62.300 -0.087 0.000 1.025 281 V CB -0.480 31.283 31.823 -0.100 0.000 0.656 281 V HN 0.299 nan 8.190 nan 0.000 0.451 282 L N -0.807 120.324 121.223 -0.153 0.000 2.131 282 L HA -0.129 4.258 4.340 0.079 0.000 0.210 282 L C 1.953 178.904 176.870 0.134 0.000 1.092 282 L CA 1.021 55.832 54.840 -0.048 0.000 0.759 282 L CB -0.372 41.609 42.059 -0.130 0.000 0.903 282 L HN 0.310 nan 8.230 nan 0.000 0.435 283 L N -0.529 120.726 121.223 0.054 0.000 2.611 283 L HA 0.071 4.459 4.340 0.079 0.000 0.229 283 L C 0.983 177.888 176.870 0.059 0.000 1.137 283 L CA 0.600 55.517 54.840 0.127 0.000 0.901 283 L CB -0.581 41.421 42.059 -0.095 0.000 1.098 283 L HN 0.128 nan 8.230 nan 0.000 0.456 284 K N -0.546 119.866 120.400 0.020 0.000 3.230 284 K HA -0.219 4.148 4.320 0.079 0.000 0.285 284 K C 0.514 177.093 176.600 -0.035 0.000 1.196 284 K CA 0.563 56.850 56.287 -0.001 0.000 0.838 284 K CB -1.157 31.361 32.500 0.030 0.000 1.262 284 K HN 0.366 nan 8.250 nan 0.000 0.492 285 N N -0.249 118.408 118.700 -0.073 0.000 2.336 285 N HA 0.081 4.869 4.740 0.079 0.000 0.189 285 N C 0.119 175.551 175.510 -0.130 0.000 1.113 285 N CA 0.770 53.757 53.050 -0.106 0.000 0.858 285 N CB 0.810 39.204 38.487 -0.156 0.000 0.970 285 N HN 0.376 nan 8.380 nan 0.000 0.471 286 A N 0.015 122.768 122.820 -0.113 0.000 2.449 286 A HA 0.444 4.812 4.320 0.079 0.000 0.302 286 A C 0.659 178.203 177.584 -0.067 0.000 1.048 286 A CA -0.588 51.374 52.037 -0.125 0.000 0.708 286 A CB 1.712 20.617 19.000 -0.159 0.000 1.274 286 A HN -0.102 nan 8.150 nan 0.000 0.410 287 K N 0.531 120.898 120.400 -0.054 0.000 2.063 287 K HA -0.043 4.325 4.320 0.079 0.000 0.208 287 K C 0.711 177.294 176.600 -0.028 0.000 1.048 287 K CA 1.939 58.207 56.287 -0.032 0.000 0.928 287 K CB -0.129 32.358 32.500 -0.022 0.000 0.713 287 K HN 0.915 nan 8.250 nan 0.000 0.442 288 S N -2.154 113.529 115.700 -0.028 0.000 2.611 288 S HA 0.221 4.738 4.470 0.079 0.000 0.268 288 S C 0.290 174.860 174.600 -0.050 0.000 1.156 288 S CA -0.904 57.271 58.200 -0.042 0.000 0.817 288 S CB 0.884 64.075 63.200 -0.016 0.000 1.122 288 S HN -0.058 nan 8.310 nan 0.000 0.466 289 M N 1.442 120.947 119.600 -0.158 0.000 2.213 289 M HA 0.031 4.559 4.480 0.079 0.000 0.263 289 M C 1.029 177.312 176.300 -0.029 0.000 1.062 289 M CA 1.833 57.019 55.300 -0.190 0.000 1.105 289 M CB -1.321 30.891 32.600 -0.646 0.000 1.385 289 M HN 0.786 nan 8.290 nan 0.000 0.417 290 D N -0.613 119.802 120.400 0.025 0.000 2.228 290 D HA -0.123 4.564 4.640 0.079 0.000 0.203 290 D C 1.588 177.934 176.300 0.076 0.000 0.988 290 D CA 1.887 55.953 54.000 0.110 0.000 0.864 290 D CB -0.270 40.600 40.800 0.116 0.000 0.928 290 D HN 0.592 nan 8.370 nan 0.000 0.469 291 T N -2.869 111.716 114.554 0.052 0.000 3.134 291 T HA -0.016 4.381 4.350 0.079 0.000 0.260 291 T C 0.600 175.321 174.700 0.036 0.000 1.027 291 T CA -0.561 61.560 62.100 0.034 0.000 0.913 291 T CB -0.137 68.733 68.868 0.004 0.000 1.046 291 T HN 0.073 nan 8.240 nan 0.000 0.553 292 H N 3.002 122.067 119.070 -0.008 0.000 2.886 292 H HA 0.165 4.769 4.556 0.081 0.000 0.329 292 H C -1.831 173.510 175.328 0.021 0.000 1.044 292 H CA -1.414 54.625 56.048 -0.015 0.000 1.456 292 H CB 1.739 31.477 29.762 -0.040 0.000 1.464 292 H HN 0.046 nan 8.280 nan 0.000 0.573 293 P HA -0.106 nan 4.420 nan 0.000 0.228 293 P C 1.807 179.216 177.300 0.182 0.000 1.151 293 P CA 0.591 63.688 63.100 -0.006 0.000 0.770 293 P CB 0.056 31.686 31.700 -0.118 0.000 0.786 294 I N -0.459 120.379 120.570 0.447 0.000 2.335 294 I HA -0.278 3.940 4.170 0.079 0.000 0.251 294 I C 2.412 178.776 176.117 0.413 0.000 1.129 294 I CA 1.316 62.826 61.300 0.349 0.000 1.402 294 I CB 0.052 38.149 38.000 0.163 0.000 1.069 294 I HN -0.179 nan 8.210 nan 0.000 0.424 295 R N 1.122 121.861 120.500 0.398 0.000 2.070 295 R HA -0.243 4.144 4.340 0.079 0.000 0.233 295 R C 2.246 178.678 176.300 0.220 0.000 1.137 295 R CA 2.233 58.523 56.100 0.317 0.000 0.945 295 R CB -1.101 29.293 30.300 0.156 0.000 0.845 295 R HN 0.544 nan 8.270 nan 0.000 0.430 296 Q N -0.154 119.738 119.800 0.154 0.000 2.096 296 Q HA -0.150 4.237 4.340 0.079 0.000 0.204 296 Q C 2.097 178.164 176.000 0.112 0.000 0.982 296 Q CA 1.941 57.803 55.803 0.098 0.000 0.850 296 Q CB -0.127 28.646 28.738 0.059 0.000 0.901 296 Q HN 0.453 nan 8.270 nan 0.000 0.422 297 L N -0.512 120.800 121.223 0.149 0.000 2.027 297 L HA -0.182 4.205 4.340 0.079 0.000 0.206 297 L C 2.466 179.441 176.870 0.175 0.000 1.074 297 L CA 1.347 56.263 54.840 0.127 0.000 0.745 297 L CB -0.629 41.507 42.059 0.128 0.000 0.898 297 L HN 0.318 nan 8.230 nan 0.000 0.433 298 Y N 1.174 121.574 120.300 0.167 0.000 2.165 298 Y HA -0.308 4.292 4.550 0.083 0.000 0.286 298 Y C 2.225 178.209 175.900 0.140 0.000 1.155 298 Y CA 1.846 60.082 58.100 0.227 0.000 1.164 298 Y CB -0.230 38.471 38.460 0.401 0.000 0.978 298 Y HN 0.239 nan 8.280 nan 0.000 0.513 299 D N -0.297 120.179 120.400 0.127 0.000 2.269 299 D HA -0.042 4.646 4.640 0.079 0.000 0.208 299 D C 1.910 178.182 176.300 -0.047 0.000 0.963 299 D CA 1.118 55.111 54.000 -0.012 0.000 0.864 299 D CB -0.322 40.492 40.800 0.023 0.000 0.936 299 D HN 0.455 nan 8.370 nan 0.000 0.505 300 A N -0.270 122.539 122.820 -0.018 0.000 2.238 300 A HA 0.405 4.773 4.320 0.079 0.000 0.208 300 A C 1.757 179.302 177.584 -0.064 0.000 1.177 300 A CA 0.966 52.984 52.037 -0.032 0.000 0.804 300 A CB -0.138 18.854 19.000 -0.013 0.000 0.823 300 A HN 0.221 nan 8.150 nan 0.000 0.482 301 G N -1.411 107.328 108.800 -0.101 0.000 2.141 301 G HA2 -0.191 3.817 3.960 0.079 0.000 0.242 301 G HA3 -0.191 3.817 3.960 0.079 0.000 0.242 301 G C 0.150 174.950 174.900 -0.167 0.000 0.982 301 G CA 0.073 45.092 45.100 -0.136 0.000 0.662 301 G HN 0.739 nan 8.290 nan 0.000 0.527 302 V N 1.109 120.950 119.914 -0.122 0.000 2.572 302 V HA 0.244 4.412 4.120 0.079 0.000 0.291 302 V C 1.077 177.024 176.094 -0.245 0.000 1.039 302 V CA 0.034 62.247 62.300 -0.146 0.000 1.055 302 V CB 1.260 33.049 31.823 -0.056 0.000 0.969 302 V HN 0.331 nan 8.190 nan 0.000 0.482 303 K N 3.945 124.087 120.400 -0.430 0.000 2.339 303 K HA 0.488 4.855 4.320 0.079 0.000 0.286 303 K C -0.464 176.039 176.600 -0.161 0.000 1.050 303 K CA -0.145 55.729 56.287 -0.688 0.000 0.956 303 K CB 1.140 33.150 32.500 -0.817 0.000 0.990 303 K HN 0.645 nan 8.250 nan 0.000 0.475 304 V N -0.644 119.367 119.914 0.162 0.000 2.971 304 V HA 0.671 4.838 4.120 0.079 0.000 0.309 304 V C -0.500 175.767 176.094 0.288 0.000 1.130 304 V CA -0.860 61.559 62.300 0.198 0.000 0.964 304 V CB 1.843 33.787 31.823 0.202 0.000 1.029 304 V HN 0.818 nan 8.190 nan 0.000 0.427 305 S N 2.250 118.012 115.700 0.104 0.000 2.671 305 S HA 0.919 5.436 4.470 0.079 0.000 0.299 305 S C -0.685 173.852 174.600 -0.105 0.000 1.116 305 S CA -0.771 57.457 58.200 0.047 0.000 0.912 305 S CB 1.870 65.091 63.200 0.036 0.000 1.130 305 S HN 1.317 nan 8.310 nan 0.000 0.501 306 V N 2.244 122.050 119.914 -0.179 0.000 2.547 306 V HA 0.633 4.800 4.120 0.079 0.000 0.299 306 V C -0.443 175.486 176.094 -0.274 0.000 1.040 306 V CA -0.684 61.392 62.300 -0.373 0.000 0.913 306 V CB 1.234 32.568 31.823 -0.815 0.000 0.992 306 V HN 0.957 nan 8.190 nan 0.000 0.449 307 N N 1.237 119.768 118.700 -0.282 0.000 2.484 307 N HA 0.216 5.003 4.740 0.079 0.000 0.269 307 N C 0.460 175.882 175.510 -0.145 0.000 1.237 307 N CA -0.124 52.822 53.050 -0.173 0.000 0.838 307 N CB 2.299 40.700 38.487 -0.142 0.000 1.593 307 N HN 0.651 nan 8.380 nan 0.000 0.485 308 S N -0.359 115.315 115.700 -0.043 0.000 2.458 308 S HA -0.012 4.505 4.470 0.079 0.000 0.223 308 S C 0.753 175.452 174.600 0.165 0.000 1.019 308 S CA 1.192 59.419 58.200 0.044 0.000 0.937 308 S CB 0.228 63.468 63.200 0.066 0.000 0.788 308 S HN 0.697 nan 8.310 nan 0.000 0.511 309 D N 1.889 122.400 120.400 0.185 0.000 4.365 309 D HA -0.189 4.499 4.640 0.079 0.000 0.198 309 D C -0.999 175.495 176.300 0.322 0.000 0.997 309 D CA 2.278 56.485 54.000 0.345 0.000 2.182 309 D CB -1.574 39.408 40.800 0.304 0.000 1.147 309 D HN 0.578 nan 8.370 nan 0.000 0.409 310 D N 0.133 120.600 120.400 0.113 0.000 2.552 310 D HA 0.259 4.946 4.640 0.079 0.000 0.285 310 D C -2.115 173.913 176.300 -0.455 0.000 1.206 310 D CA -0.977 52.864 54.000 -0.265 0.000 0.826 310 D CB 1.581 42.046 40.800 -0.557 0.000 1.179 310 D HN 0.189 nan 8.370 nan 0.000 0.508 311 P HA -0.119 nan 4.420 nan 0.000 0.219 311 P C 1.647 178.758 177.300 -0.314 0.000 1.146 311 P CA 0.936 63.963 63.100 -0.123 0.000 0.808 311 P CB 0.416 32.095 31.700 -0.034 0.000 0.779 312 G N -1.196 107.198 108.800 -0.676 0.000 2.408 312 G HA2 -0.154 3.853 3.960 0.079 0.000 0.215 312 G HA3 -0.154 3.853 3.960 0.079 0.000 0.215 312 G C 1.366 175.839 174.900 -0.712 0.000 1.156 312 G CA 0.454 44.807 45.100 -1.244 0.000 0.793 312 G HN 0.086 nan 8.290 nan 0.000 0.535 313 M N 0.296 119.513 119.600 -0.638 0.000 2.296 313 M HA 0.184 4.711 4.480 0.079 0.000 0.265 313 M C 1.582 177.800 176.300 -0.137 0.000 1.064 313 M CA 0.746 55.814 55.300 -0.387 0.000 1.109 313 M CB -0.820 31.513 32.600 -0.446 0.000 1.396 313 M HN 0.233 nan 8.290 nan 0.000 0.430 314 F N -0.254 119.726 119.950 0.049 0.000 2.721 314 F HA 0.331 4.905 4.527 0.077 0.000 0.301 314 F C 0.996 176.833 175.800 0.062 0.000 1.096 314 F CA -0.847 57.206 58.000 0.088 0.000 1.308 314 F CB -0.862 38.181 39.000 0.070 0.000 1.086 314 F HN -0.059 nan 8.300 nan 0.000 0.587 315 L N 1.699 123.001 121.223 0.132 0.000 3.795 315 L HA -0.254 4.134 4.340 0.079 0.000 0.489 315 L C 0.093 177.049 176.870 0.143 0.000 1.259 315 L CA 0.704 55.618 54.840 0.122 0.000 0.765 315 L CB -2.401 39.741 42.059 0.140 0.000 1.519 315 L HN 0.434 nan 8.230 nan 0.000 0.842 316 T N -2.901 111.740 114.554 0.145 0.000 2.838 316 T HA 0.768 5.165 4.350 0.079 0.000 0.292 316 T C -0.372 174.399 174.700 0.117 0.000 1.113 316 T CA -0.345 61.844 62.100 0.148 0.000 1.008 316 T CB 2.725 71.706 68.868 0.188 0.000 1.259 316 T HN 0.386 nan 8.240 nan 0.000 0.520 317 N N -1.014 117.757 118.700 0.119 0.000 2.831 317 N HA 0.498 5.285 4.740 0.079 0.000 0.276 317 N C 0.522 176.087 175.510 0.092 0.000 1.416 317 N CA -1.033 52.075 53.050 0.097 0.000 0.799 317 N CB 0.635 39.176 38.487 0.091 0.000 1.554 317 N HN 0.477 nan 8.380 nan 0.000 0.541 318 I N 0.070 120.681 120.570 0.069 0.000 2.361 318 I HA -0.119 4.099 4.170 0.079 0.000 0.251 318 I C 0.909 177.079 176.117 0.087 0.000 1.133 318 I CA 1.457 62.786 61.300 0.048 0.000 1.413 318 I CB -0.684 37.346 38.000 0.050 0.000 1.073 318 I HN 0.535 nan 8.210 nan 0.000 0.424 319 N N 0.869 119.650 118.700 0.135 0.000 2.381 319 N HA -0.147 4.641 4.740 0.079 0.000 0.182 319 N C 1.335 176.879 175.510 0.056 0.000 1.025 319 N CA 1.247 54.380 53.050 0.138 0.000 0.888 319 N CB -0.422 38.229 38.487 0.274 0.000 0.965 319 N HN 0.478 nan 8.380 nan 0.000 0.438 320 D N 1.235 121.747 120.400 0.186 0.000 2.117 320 D HA -0.126 4.561 4.640 0.079 0.000 0.197 320 D C 1.097 177.348 176.300 -0.081 0.000 0.987 320 D CA 1.050 55.144 54.000 0.157 0.000 0.829 320 D CB -0.313 40.598 40.800 0.185 0.000 0.961 320 D HN 0.331 nan 8.370 nan 0.000 0.460 321 D N -0.108 120.184 120.400 -0.179 0.000 2.104 321 D HA -0.181 4.507 4.640 0.079 0.000 0.194 321 D C 1.909 177.838 176.300 -0.618 0.000 0.994 321 D CA 0.958 54.729 54.000 -0.380 0.000 0.830 321 D CB -0.347 40.196 40.800 -0.429 0.000 0.959 321 D HN 0.271 nan 8.370 nan 0.000 0.452 322 Y N 0.686 120.566 120.300 -0.699 0.000 2.165 322 Y HA -0.200 4.394 4.550 0.073 0.000 0.286 322 Y C 2.425 177.636 175.900 -1.148 0.000 1.155 322 Y CA 1.417 58.787 58.100 -1.217 0.000 1.164 322 Y CB -0.416 37.093 38.460 -1.586 0.000 0.978 322 Y HN -0.036 nan 8.280 nan 0.000 0.513 323 E N 0.530 120.232 120.200 -0.830 0.000 2.058 323 E HA -0.204 4.194 4.350 0.079 0.000 0.194 323 E C 1.936 178.547 176.600 0.018 0.000 0.997 323 E CA 1.795 58.016 56.400 -0.299 0.000 0.801 323 E CB -0.180 29.483 29.700 -0.062 0.000 0.746 323 E HN 0.302 nan 8.360 nan 0.000 0.450 324 E N 0.340 120.524 120.200 -0.026 0.000 2.085 324 E HA -0.169 4.228 4.350 0.079 0.000 0.194 324 E C 2.345 179.007 176.600 0.103 0.000 0.994 324 E CA 1.125 57.582 56.400 0.095 0.000 0.801 324 E CB -0.347 29.311 29.700 -0.070 0.000 0.743 324 E HN 0.401 nan 8.360 nan 0.000 0.453 325 L N -0.147 121.043 121.223 -0.054 0.000 2.046 325 L HA -0.203 4.185 4.340 0.079 0.000 0.208 325 L C 2.608 179.656 176.870 0.296 0.000 1.077 325 L CA 1.338 56.206 54.840 0.046 0.000 0.747 325 L CB -0.578 41.373 42.059 -0.180 0.000 0.896 325 L HN 0.135 nan 8.230 nan 0.000 0.432 326 Y N 0.737 121.156 120.300 0.199 0.000 2.089 326 Y HA -0.270 4.318 4.550 0.064 0.000 0.282 326 Y C 2.701 178.706 175.900 0.176 0.000 1.139 326 Y CA 2.244 60.478 58.100 0.224 0.000 1.123 326 Y CB -0.579 38.047 38.460 0.277 0.000 0.980 326 Y HN -0.021 nan 8.280 nan 0.000 0.493 327 T N -0.077 114.547 114.554 0.117 0.000 2.746 327 T HA -0.167 4.231 4.350 0.079 0.000 0.267 327 T C 1.544 176.139 174.700 -0.176 0.000 1.039 327 T CA 1.903 63.972 62.100 -0.052 0.000 1.142 327 T CB -0.323 68.620 68.868 0.125 0.000 0.866 327 T HN 0.549 nan 8.240 nan 0.000 0.444 328 H N -0.527 118.536 119.070 -0.012 0.000 2.486 328 H HA 0.299 4.901 4.556 0.077 0.000 0.287 328 H C 1.439 176.761 175.328 -0.010 0.000 1.010 328 H CA 0.720 56.763 56.048 -0.007 0.000 1.324 328 H CB 0.449 30.221 29.762 0.016 0.000 1.446 328 H HN 0.271 nan 8.280 nan 0.000 0.537 329 L N 0.129 121.438 121.223 0.143 0.000 3.016 329 L HA 0.136 4.523 4.340 0.079 0.000 0.267 329 L C -0.191 176.641 176.870 -0.065 0.000 1.182 329 L CA -0.045 54.855 54.840 0.100 0.000 0.997 329 L CB 0.152 42.390 42.059 0.299 0.000 1.354 329 L HN 0.170 nan 8.230 nan 0.000 0.569 330 N N -0.971 117.656 118.700 -0.120 0.000 2.714 330 N HA -0.233 4.555 4.740 0.079 0.000 0.250 330 N C -0.143 175.216 175.510 -0.252 0.000 1.117 330 N CA 0.243 53.151 53.050 -0.236 0.000 0.719 330 N CB -1.635 36.719 38.487 -0.222 0.000 1.081 330 N HN 0.155 nan 8.380 nan 0.000 0.557 331 F N 1.037 120.859 119.950 -0.213 0.000 2.545 331 F HA 0.144 4.716 4.527 0.075 0.000 0.348 331 F C 1.853 177.382 175.800 -0.451 0.000 1.163 331 F CA 0.471 58.230 58.000 -0.402 0.000 1.331 331 F CB 0.498 39.172 39.000 -0.543 0.000 1.138 331 F HN 0.025 nan 8.300 nan 0.000 0.602 332 T N -0.351 113.959 114.554 -0.407 0.000 2.949 332 T HA 0.436 4.834 4.350 0.079 0.000 0.287 332 T C 0.928 175.359 174.700 -0.449 0.000 1.034 332 T CA -0.912 61.027 62.100 -0.268 0.000 1.018 332 T CB 1.134 69.903 68.868 -0.165 0.000 1.135 332 T HN 0.541 nan 8.240 nan 0.000 0.532 333 L N 0.312 121.463 121.223 -0.119 0.000 2.042 333 L HA -0.091 4.296 4.340 0.079 0.000 0.210 333 L C 3.063 179.904 176.870 -0.048 0.000 1.076 333 L CA 1.568 56.429 54.840 0.035 0.000 0.749 333 L CB -0.542 41.584 42.059 0.112 0.000 0.893 333 L HN 0.823 nan 8.230 nan 0.000 0.432 334 E N 0.021 120.105 120.200 -0.194 0.000 2.058 334 E HA -0.252 4.146 4.350 0.079 0.000 0.194 334 E C 1.773 178.210 176.600 -0.272 0.000 0.997 334 E CA 1.583 57.735 56.400 -0.414 0.000 0.801 334 E CB -0.115 29.224 29.700 -0.603 0.000 0.746 334 E HN 0.512 nan 8.360 nan 0.000 0.450 335 D N 0.085 120.348 120.400 -0.228 0.000 2.104 335 D HA -0.163 4.524 4.640 0.079 0.000 0.194 335 D C 1.779 178.040 176.300 -0.065 0.000 0.994 335 D CA 0.965 54.871 54.000 -0.156 0.000 0.830 335 D CB -0.328 40.307 40.800 -0.276 0.000 0.959 335 D HN 0.125 nan 8.370 nan 0.000 0.452 336 F N 0.477 120.423 119.950 -0.006 0.000 2.171 336 F HA -0.074 4.498 4.527 0.074 0.000 0.300 336 F C 2.410 178.238 175.800 0.046 0.000 1.090 336 F CA 0.561 58.586 58.000 0.041 0.000 1.293 336 F CB -0.682 38.365 39.000 0.079 0.000 1.013 336 F HN -0.056 nan 8.300 nan 0.000 0.486 337 M N 0.046 119.801 119.600 0.258 0.000 2.175 337 M HA -0.156 4.372 4.480 0.079 0.000 0.264 337 M C 2.041 178.475 176.300 0.223 0.000 1.063 337 M CA 1.424 56.907 55.300 0.305 0.000 1.119 337 M CB -1.053 31.808 32.600 0.435 0.000 1.377 337 M HN 0.115 nan 8.290 nan 0.000 0.415 338 K N -0.269 120.171 120.400 0.065 0.000 2.057 338 K HA -0.090 4.278 4.320 0.079 0.000 0.207 338 K C 2.022 178.188 176.600 -0.723 0.000 1.049 338 K CA 1.268 57.367 56.287 -0.313 0.000 0.931 338 K CB -0.156 32.097 32.500 -0.413 0.000 0.714 338 K HN 0.298 nan 8.250 nan 0.000 0.440 339 M N 0.794 120.166 119.600 -0.380 0.000 2.132 339 M HA -0.148 4.379 4.480 0.079 0.000 0.263 339 M C 1.735 178.038 176.300 0.005 0.000 1.065 339 M CA 1.269 56.488 55.300 -0.134 0.000 1.122 339 M CB -0.253 32.385 32.600 0.063 0.000 1.365 339 M HN 0.156 nan 8.290 nan 0.000 0.411 340 N N 0.139 118.862 118.700 0.039 0.000 2.244 340 N HA -0.174 4.613 4.740 0.079 0.000 0.183 340 N C 1.578 176.971 175.510 -0.194 0.000 1.016 340 N CA 1.238 54.310 53.050 0.037 0.000 0.866 340 N CB -0.181 38.427 38.487 0.202 0.000 0.980 340 N HN 0.485 nan 8.380 nan 0.000 0.430 341 E N -0.127 119.903 120.200 -0.284 0.000 2.107 341 E HA -0.129 4.269 4.350 0.079 0.000 0.191 341 E C 1.500 178.007 176.600 -0.154 0.000 0.982 341 E CA 0.659 56.761 56.400 -0.496 0.000 0.809 341 E CB 0.034 29.523 29.700 -0.351 0.000 0.756 341 E HN 0.292 nan 8.360 nan 0.000 0.459 342 W N 0.632 121.888 121.300 -0.074 0.000 2.335 342 W HA -0.091 4.617 4.660 0.080 0.000 0.311 342 W C 2.429 178.891 176.519 -0.094 0.000 1.213 342 W CA 1.079 58.393 57.345 -0.052 0.000 1.274 342 W CB -1.291 28.175 29.460 0.010 0.000 1.148 342 W HN 0.219 nan 8.180 nan 0.000 0.498 343 A N 0.276 123.176 122.820 0.133 0.000 1.883 343 A HA -0.198 4.170 4.320 0.079 0.000 0.217 343 A C 2.058 179.597 177.584 -0.075 0.000 1.186 343 A CA 1.909 53.948 52.037 0.003 0.000 0.624 343 A CB -1.169 17.821 19.000 -0.017 0.000 0.822 343 A HN 0.197 nan 8.150 nan 0.000 0.444 344 L N 0.292 121.428 121.223 -0.144 0.000 1.997 344 L HA -0.258 4.130 4.340 0.079 0.000 0.216 344 L C 2.213 179.019 176.870 -0.106 0.000 1.074 344 L CA 2.788 57.519 54.840 -0.182 0.000 0.763 344 L CB -0.791 41.032 42.059 -0.394 0.000 0.890 344 L HN 0.573 nan 8.230 nan 0.000 0.434 345 E N -0.993 119.166 120.200 -0.068 0.000 2.153 345 E HA -0.173 4.224 4.350 0.079 0.000 0.194 345 E C 1.546 178.147 176.600 0.001 0.000 0.988 345 E CA 0.947 57.340 56.400 -0.011 0.000 0.811 345 E CB -0.029 29.697 29.700 0.042 0.000 0.746 345 E HN 0.335 nan 8.360 nan 0.000 0.466 346 K N 0.707 121.097 120.400 -0.018 0.000 2.374 346 K HA 0.139 4.507 4.320 0.079 0.000 0.196 346 K C 0.575 177.096 176.600 -0.131 0.000 1.023 346 K CA -0.005 56.258 56.287 -0.040 0.000 1.103 346 K CB 0.673 33.138 32.500 -0.057 0.000 0.848 346 K HN -0.052 nan 8.250 nan 0.000 0.528 347 S N 0.251 115.882 115.700 -0.116 0.000 2.568 347 S HA 0.051 4.569 4.470 0.079 0.000 0.282 347 S C 0.613 175.220 174.600 0.012 0.000 1.338 347 S CA -0.293 57.813 58.200 -0.156 0.000 1.045 347 S CB 0.249 63.402 63.200 -0.079 0.000 0.873 347 S HN 0.101 nan 8.310 nan 0.000 0.516 348 F N 2.014 121.980 119.950 0.025 0.000 2.765 348 F HA 0.340 4.915 4.527 0.081 0.000 0.302 348 F C 1.122 176.947 175.800 0.042 0.000 1.111 348 F CA -0.293 57.730 58.000 0.038 0.000 1.359 348 F CB -0.799 38.236 39.000 0.057 0.000 1.097 348 F HN 0.406 nan 8.300 nan 0.000 0.577 349 M N -0.272 119.441 119.600 0.189 0.000 2.198 349 M HA 0.032 4.559 4.480 0.079 0.000 0.315 349 M C 0.277 176.633 176.300 0.093 0.000 1.134 349 M CA -0.148 55.229 55.300 0.128 0.000 1.171 349 M CB 0.174 32.823 32.600 0.082 0.000 1.413 349 M HN -0.101 nan 8.290 nan 0.000 0.467 350 D N 0.323 120.765 120.400 0.071 0.000 2.488 350 D HA -0.044 4.644 4.640 0.079 0.000 0.238 350 D C 1.068 177.384 176.300 0.028 0.000 1.138 350 D CA 0.479 54.508 54.000 0.049 0.000 0.873 350 D CB 0.896 41.721 40.800 0.042 0.000 1.183 350 D HN 0.623 nan 8.370 nan 0.000 0.458 351 S N 3.281 118.996 115.700 0.025 0.000 2.400 351 S HA -0.262 4.255 4.470 0.079 0.000 0.232 351 S C 1.521 176.120 174.600 -0.002 0.000 1.025 351 S CA 0.956 59.164 58.200 0.013 0.000 0.993 351 S CB -0.283 62.925 63.200 0.014 0.000 0.808 351 S HN 0.579 nan 8.310 nan 0.000 0.478 352 N N 1.842 120.541 118.700 -0.002 0.000 2.166 352 N HA -0.000 4.787 4.740 0.079 0.000 0.186 352 N C 1.810 177.299 175.510 -0.034 0.000 1.019 352 N CA 1.672 54.715 53.050 -0.012 0.000 0.856 352 N CB -0.447 38.037 38.487 -0.005 0.000 0.993 352 N HN 0.495 nan 8.380 nan 0.000 0.426 353 I N 1.582 122.126 120.570 -0.044 0.000 2.286 353 I HA -0.190 4.028 4.170 0.079 0.000 0.245 353 I C 2.220 178.261 176.117 -0.128 0.000 1.104 353 I CA 0.995 62.224 61.300 -0.118 0.000 1.397 353 I CB -0.045 37.890 38.000 -0.109 0.000 1.072 353 I HN 0.044 nan 8.210 nan 0.000 0.417 354 K N 0.544 120.905 120.400 -0.065 0.000 2.057 354 K HA -0.191 4.177 4.320 0.079 0.000 0.207 354 K C 1.661 178.241 176.600 -0.034 0.000 1.049 354 K CA 1.544 57.802 56.287 -0.048 0.000 0.931 354 K CB -0.303 32.180 32.500 -0.027 0.000 0.714 354 K HN 0.282 nan 8.250 nan 0.000 0.440 355 D N 1.064 121.447 120.400 -0.028 0.000 2.123 355 D HA -0.155 4.532 4.640 0.079 0.000 0.196 355 D C 1.758 178.044 176.300 -0.022 0.000 0.992 355 D CA 1.306 55.295 54.000 -0.018 0.000 0.833 355 D CB -0.042 40.749 40.800 -0.015 0.000 0.954 355 D HN 0.184 nan 8.370 nan 0.000 0.455 356 K N 0.103 120.476 120.400 -0.045 0.000 2.025 356 K HA -0.028 4.339 4.320 0.079 0.000 0.207 356 K C 2.336 178.916 176.600 -0.032 0.000 1.049 356 K CA 0.591 56.848 56.287 -0.049 0.000 0.933 356 K CB -0.083 32.377 32.500 -0.066 0.000 0.714 356 K HN 0.130 nan 8.250 nan 0.000 0.438 357 I N 1.127 121.693 120.570 -0.007 0.000 2.226 357 I HA -0.286 3.932 4.170 0.079 0.000 0.245 357 I C 2.522 178.786 176.117 0.245 0.000 1.100 357 I CA 0.940 62.334 61.300 0.158 0.000 1.374 357 I CB -0.176 37.916 38.000 0.153 0.000 1.057 357 I HN 0.093 nan 8.210 nan 0.000 0.413 358 K N 1.241 121.730 120.400 0.148 0.000 2.002 358 K HA -0.175 4.193 4.320 0.079 0.000 0.209 358 K C 1.804 178.481 176.600 0.128 0.000 1.048 358 K CA 1.643 58.043 56.287 0.188 0.000 0.930 358 K CB -0.526 32.011 32.500 0.063 0.000 0.714 358 K HN 0.285 nan 8.250 nan 0.000 0.438 359 N N 0.927 119.640 118.700 0.022 0.000 2.104 359 N HA -0.167 4.621 4.740 0.079 0.000 0.190 359 N C 1.755 177.185 175.510 -0.134 0.000 1.024 359 N CA 0.853 53.878 53.050 -0.042 0.000 0.853 359 N CB -0.319 38.139 38.487 -0.050 0.000 1.008 359 N HN 0.050 nan 8.380 nan 0.000 0.424 360 L N -0.397 120.671 121.223 -0.258 0.000 2.093 360 L HA -0.103 4.284 4.340 0.079 0.000 0.208 360 L C 1.204 177.623 176.870 -0.753 0.000 1.085 360 L CA 1.665 56.126 54.840 -0.632 0.000 0.755 360 L CB -0.615 40.788 42.059 -1.093 0.000 0.904 360 L HN 0.229 nan 8.230 nan 0.000 0.435 361 Y N -4.538 115.700 120.300 -0.103 0.000 2.441 361 Y HA 0.205 4.804 4.550 0.081 0.000 0.266 361 Y C 1.164 176.688 175.900 -0.626 0.000 1.093 361 Y CA -0.541 57.319 58.100 -0.399 0.000 1.246 361 Y CB 0.080 38.158 38.460 -0.637 0.000 1.262 361 Y HN -0.088 nan 8.280 nan 0.000 0.518 362 F N -0.356 119.620 119.950 0.044 0.000 2.735 362 F HA 0.353 4.927 4.527 0.078 0.000 0.304 362 F C 1.589 177.354 175.800 -0.057 0.000 1.119 362 F CA -0.448 57.547 58.000 -0.009 0.000 1.280 362 F CB 0.338 39.336 39.000 -0.004 0.000 0.994 362 F HN -0.203 nan 8.300 nan 0.000 0.520 363 K N 0.575 120.987 120.400 0.021 0.000 2.103 363 K HA 0.052 4.420 4.320 0.079 0.000 0.204 363 K C 1.750 178.326 176.600 -0.039 0.000 1.052 363 K CA 0.805 57.089 56.287 -0.005 0.000 0.945 363 K CB -0.219 32.264 32.500 -0.029 0.000 0.722 363 K HN 0.408 nan 8.250 nan 0.000 0.443 364 G N 0.211 108.969 108.800 -0.070 0.000 2.504 364 G HA2 0.137 4.144 3.960 0.079 0.000 0.257 364 G HA3 0.137 4.144 3.960 0.079 0.000 0.257 364 G C -0.468 174.342 174.900 -0.151 0.000 1.451 364 G CA -0.338 44.711 45.100 -0.085 0.000 1.059 364 G HN 0.065 nan 8.290 nan 0.000 0.550 365 E N -1.531 118.578 120.200 -0.151 0.000 2.369 365 E HA 0.373 4.770 4.350 0.079 0.000 0.270 365 E C 0.562 177.052 176.600 -0.183 0.000 0.909 365 E CA -0.829 55.431 56.400 -0.233 0.000 0.775 365 E CB 1.656 31.310 29.700 -0.077 0.000 1.270 365 E HN 0.196 nan 8.360 nan 0.000 0.445 366 F N 0.480 120.457 119.950 0.044 0.000 2.146 366 F HA -0.060 4.515 4.527 0.080 0.000 0.298 366 F C 1.153 176.972 175.800 0.032 0.000 1.096 366 F CA 1.077 59.098 58.000 0.036 0.000 1.275 366 F CB 0.196 39.216 39.000 0.034 0.000 1.008 366 F HN 0.120 nan 8.300 nan 0.000 0.480 367 E N -0.338 119.984 120.200 0.202 0.000 2.244 367 E HA 0.558 4.956 4.350 0.079 0.000 0.266 367 E C -0.283 176.373 176.600 0.094 0.000 0.914 367 E CA -0.778 55.700 56.400 0.128 0.000 0.794 367 E CB 1.794 31.563 29.700 0.115 0.000 1.210 367 E HN -0.010 nan 8.360 nan 0.000 0.414 368 A N 1.879 124.747 122.820 0.080 0.000 2.386 368 A HA 0.092 4.460 4.320 0.079 0.000 0.248 368 A C -0.426 177.227 177.584 0.115 0.000 1.082 368 A CA -0.182 51.911 52.037 0.092 0.000 0.789 368 A CB -0.055 18.990 19.000 0.076 0.000 1.025 368 A HN 0.619 nan 8.150 nan 0.000 0.490 369 Y N 2.202 122.513 120.300 0.018 0.000 2.620 369 Y HA 0.323 4.921 4.550 0.079 0.000 0.330 369 Y C 0.400 176.310 175.900 0.017 0.000 1.186 369 Y CA 0.656 58.767 58.100 0.017 0.000 1.467 369 Y CB 0.276 38.743 38.460 0.012 0.000 1.262 369 Y HN 0.603 nan 8.280 nan 0.000 0.550 370 V N 0.000 119.611 119.914 -0.505 0.000 2.409 370 V HA 0.000 4.167 4.120 0.079 0.000 0.244 370 V CA 0.000 62.089 62.300 -0.352 0.000 1.235 370 V CB 0.000 31.692 31.823 -0.218 0.000 1.184 370 V HN 0.000 nan 8.190 nan 0.000 0.556