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 2ot0_1_C DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSXXXXX DATA SEQUENCE XXXXXXXXXN HAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.215 177.300 -0.142 0.000 1.155 1 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 1 P CB 0.000 31.646 31.700 -0.090 0.000 0.726 2 H N 0.952 120.076 119.070 0.090 0.000 2.481 2 H HA 0.427 4.984 4.556 0.001 0.000 0.333 2 H C -0.288 175.140 175.328 0.165 0.000 1.066 2 H CA -0.374 55.737 56.048 0.105 0.000 1.209 2 H CB 2.486 32.340 29.762 0.154 0.000 1.445 2 H HN -0.002 nan 8.280 nan 0.000 0.488 3 S N 2.435 118.220 115.700 0.142 0.000 2.549 3 S HA 0.054 4.525 4.470 0.001 0.000 0.279 3 S C -0.381 174.194 174.600 -0.042 0.000 1.321 3 S CA -0.099 58.141 58.200 0.065 0.000 1.054 3 S CB -0.097 63.102 63.200 -0.002 0.000 0.899 3 S HN 0.597 nan 8.310 nan 0.000 0.497 4 H N 3.265 122.270 119.070 -0.110 0.000 2.488 4 H HA 0.347 4.904 4.556 0.001 0.000 0.237 4 H C -2.408 172.845 175.328 -0.124 0.000 1.395 4 H CA -1.307 54.679 56.048 -0.102 0.000 1.491 4 H CB 0.076 29.773 29.762 -0.108 0.000 1.567 4 H HN 0.526 nan 8.280 nan 0.000 0.508 5 P HA -0.117 nan 4.420 nan 0.000 0.255 5 P C 0.608 177.891 177.300 -0.030 0.000 1.132 5 P CA 0.410 63.485 63.100 -0.041 0.000 0.766 5 P CB 0.688 32.358 31.700 -0.050 0.000 0.715 6 A N 4.092 126.896 122.820 -0.027 0.000 2.016 6 A HA 0.095 4.416 4.320 0.001 0.000 0.217 6 A C 0.697 178.268 177.584 -0.023 0.000 1.162 6 A CA 0.972 53.005 52.037 -0.006 0.000 0.662 6 A CB -0.147 18.875 19.000 0.036 0.000 0.812 6 A HN 0.506 nan 8.150 nan 0.000 0.450 7 L N -0.477 120.713 121.223 -0.056 0.000 2.388 7 L HA 0.422 4.762 4.340 0.001 0.000 0.264 7 L C 0.214 177.018 176.870 -0.110 0.000 0.998 7 L CA -0.823 53.962 54.840 -0.092 0.000 0.817 7 L CB 2.311 44.278 42.059 -0.154 0.000 1.338 7 L HN 0.196 nan 8.230 nan 0.000 0.414 8 T N -2.474 112.023 114.554 -0.095 0.000 2.847 8 T HA 0.343 4.693 4.350 0.001 0.000 0.279 8 T C -2.089 172.543 174.700 -0.114 0.000 0.984 8 T CA -1.732 60.317 62.100 -0.085 0.000 0.988 8 T CB 1.519 70.352 68.868 -0.057 0.000 1.040 8 T HN 0.308 nan 8.240 nan 0.000 0.528 9 P HA -0.071 nan 4.420 nan 0.000 0.216 9 P C 1.192 178.446 177.300 -0.077 0.000 1.150 9 P CA 1.041 64.087 63.100 -0.090 0.000 0.837 9 P CB 0.049 31.716 31.700 -0.055 0.000 0.786 10 E N -0.518 119.649 120.200 -0.056 0.000 2.072 10 E HA -0.178 4.172 4.350 0.001 0.000 0.191 10 E C 2.155 178.731 176.600 -0.040 0.000 0.985 10 E CA 1.175 57.553 56.400 -0.037 0.000 0.801 10 E CB -0.872 28.813 29.700 -0.026 0.000 0.750 10 E HN 0.378 nan 8.360 nan 0.000 0.452 11 Q N 0.450 120.214 119.800 -0.059 0.000 2.084 11 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 11 Q C 2.025 177.980 176.000 -0.075 0.000 0.978 11 Q CA 1.407 57.176 55.803 -0.055 0.000 0.844 11 Q CB -0.124 28.574 28.738 -0.066 0.000 0.898 11 Q HN 0.181 nan 8.270 nan 0.000 0.426 12 K N 0.814 121.099 120.400 -0.191 0.000 2.057 12 K HA -0.172 4.149 4.320 0.001 0.000 0.207 12 K C 2.062 178.674 176.600 0.020 0.000 1.049 12 K CA 1.188 57.272 56.287 -0.339 0.000 0.931 12 K CB -0.100 31.941 32.500 -0.765 0.000 0.714 12 K HN 0.044 nan 8.250 nan 0.000 0.440 13 K N 1.700 122.102 120.400 0.003 0.000 2.032 13 K HA -0.258 4.063 4.320 0.001 0.000 0.209 13 K C 2.178 178.822 176.600 0.074 0.000 1.048 13 K CA 1.869 58.189 56.287 0.054 0.000 0.927 13 K CB -0.008 32.501 32.500 0.015 0.000 0.712 13 K HN 0.176 nan 8.250 nan 0.000 0.441 14 E N 0.658 120.889 120.200 0.052 0.000 2.058 14 E HA -0.214 4.137 4.350 0.001 0.000 0.194 14 E C 2.131 178.788 176.600 0.094 0.000 0.997 14 E CA 1.347 57.782 56.400 0.059 0.000 0.801 14 E CB -0.120 29.604 29.700 0.041 0.000 0.746 14 E HN 0.375 nan 8.360 nan 0.000 0.450 15 L N 0.463 121.761 121.223 0.126 0.000 2.046 15 L HA -0.167 4.174 4.340 0.001 0.000 0.208 15 L C 2.870 179.851 176.870 0.186 0.000 1.077 15 L CA 1.273 56.212 54.840 0.164 0.000 0.747 15 L CB -0.562 41.637 42.059 0.233 0.000 0.896 15 L HN 0.197 nan 8.230 nan 0.000 0.432 16 S N -0.288 115.570 115.700 0.264 0.000 2.356 16 S HA -0.207 4.263 4.470 0.001 0.000 0.223 16 S C 1.668 176.439 174.600 0.285 0.000 1.032 16 S CA 1.637 60.000 58.200 0.271 0.000 1.005 16 S CB -0.230 63.146 63.200 0.295 0.000 0.867 16 S HN 0.397 nan 8.310 nan 0.000 0.449 17 D N 1.182 121.677 120.400 0.158 0.000 2.117 17 D HA -0.063 4.578 4.640 0.001 0.000 0.197 17 D C 1.933 178.297 176.300 0.106 0.000 0.987 17 D CA 1.173 55.235 54.000 0.104 0.000 0.829 17 D CB -0.409 40.422 40.800 0.051 0.000 0.961 17 D HN 0.462 nan 8.370 nan 0.000 0.460 18 I N 1.274 121.896 120.570 0.087 0.000 2.142 18 I HA -0.265 3.905 4.170 0.001 0.000 0.240 18 I C 2.563 178.680 176.117 0.000 0.000 1.078 18 I CA 1.082 62.413 61.300 0.052 0.000 1.343 18 I CB -0.271 37.772 38.000 0.070 0.000 1.046 18 I HN -0.078 nan 8.210 nan 0.000 0.405 19 A N 0.239 123.058 122.820 -0.001 0.000 1.908 19 A HA -0.289 4.031 4.320 0.001 0.000 0.218 19 A C 2.062 179.548 177.584 -0.163 0.000 1.181 19 A CA 2.065 54.033 52.037 -0.115 0.000 0.627 19 A CB -1.127 17.794 19.000 -0.133 0.000 0.818 19 A HN 0.463 nan 8.150 nan 0.000 0.445 20 H N -0.841 118.187 119.070 -0.069 0.000 2.389 20 H HA 0.008 4.565 4.556 0.001 0.000 0.299 20 H C 2.345 177.627 175.328 -0.075 0.000 1.081 20 H CA 1.600 57.610 56.048 -0.064 0.000 1.345 20 H CB -0.028 29.712 29.762 -0.036 0.000 1.393 20 H HN 0.408 nan 8.280 nan 0.000 0.520 21 R N 0.092 120.619 120.500 0.045 0.000 2.096 21 R HA -0.087 4.253 4.340 0.001 0.000 0.235 21 R C 2.164 178.416 176.300 -0.080 0.000 1.127 21 R CA 1.405 57.500 56.100 -0.008 0.000 0.968 21 R CB -0.270 30.029 30.300 -0.001 0.000 0.861 21 R HN 0.351 nan 8.270 nan 0.000 0.440 22 I N 0.741 121.219 120.570 -0.153 0.000 2.226 22 I HA -0.193 3.978 4.170 0.001 0.000 0.245 22 I C 1.823 177.783 176.117 -0.261 0.000 1.100 22 I CA 1.220 62.361 61.300 -0.266 0.000 1.374 22 I CB -0.104 37.623 38.000 -0.455 0.000 1.057 22 I HN 0.044 nan 8.210 nan 0.000 0.413 23 V N -1.316 118.461 119.914 -0.227 0.000 3.099 23 V HA 0.536 4.657 4.120 0.001 0.000 0.356 23 V C 0.871 176.889 176.094 -0.126 0.000 1.364 23 V CA -0.751 61.421 62.300 -0.213 0.000 1.229 23 V CB -1.123 30.565 31.823 -0.225 0.000 1.227 23 V HN 0.172 nan 8.190 nan 0.000 0.493 24 A N 1.527 124.294 122.820 -0.087 0.000 2.536 24 A HA 0.442 4.763 4.320 0.001 0.000 0.234 24 A C -1.941 175.623 177.584 -0.034 0.000 1.076 24 A CA -0.633 51.384 52.037 -0.034 0.000 0.769 24 A CB -0.695 18.292 19.000 -0.021 0.000 1.020 24 A HN 0.509 nan 8.150 nan 0.000 0.508 25 P HA 0.169 nan 4.420 nan 0.000 0.261 25 P C 1.001 178.304 177.300 0.006 0.000 1.173 25 P CA 2.143 65.245 63.100 0.003 0.000 0.760 25 P CB 0.323 32.030 31.700 0.013 0.000 0.783 26 G N 1.924 110.736 108.800 0.020 0.000 2.184 26 G HA2 -0.266 3.694 3.960 0.001 0.000 0.264 26 G HA3 -0.266 3.694 3.960 0.001 0.000 0.264 26 G C -0.007 174.920 174.900 0.045 0.000 0.975 26 G CA -0.006 45.119 45.100 0.041 0.000 0.642 26 G HN 0.542 nan 8.290 nan 0.000 0.536 27 K N -0.082 120.306 120.400 -0.020 0.000 2.259 27 K HA 0.679 5.000 4.320 0.001 0.000 0.249 27 K C 0.473 176.869 176.600 -0.340 0.000 0.942 27 K CA -0.221 56.012 56.287 -0.091 0.000 0.816 27 K CB 2.144 34.582 32.500 -0.104 0.000 1.155 27 K HN 0.337 nan 8.250 nan 0.000 0.428 28 G N 1.255 109.657 108.800 -0.664 0.000 3.086 28 G HA2 0.657 4.618 3.960 0.001 0.000 0.282 28 G HA3 0.657 4.618 3.960 0.001 0.000 0.282 28 G C -1.236 173.059 174.900 -1.009 0.000 1.343 28 G CA -0.761 43.311 45.100 -1.714 0.000 0.895 28 G HN 0.443 nan 8.290 nan 0.000 0.557 29 I N 0.398 120.408 120.570 -0.934 0.000 2.433 29 I HA 0.324 4.495 4.170 0.001 0.000 0.292 29 I C -0.934 175.223 176.117 0.067 0.000 1.001 29 I CA -0.773 60.369 61.300 -0.264 0.000 1.119 29 I CB 2.142 40.026 38.000 -0.192 0.000 1.289 29 I HN 0.288 nan 8.210 nan 0.000 0.438 30 L N 7.101 128.418 121.223 0.156 0.000 2.260 30 L HA 0.588 4.928 4.340 0.001 0.000 0.289 30 L C 0.094 177.047 176.870 0.139 0.000 1.057 30 L CA -0.063 54.904 54.840 0.212 0.000 0.811 30 L CB 0.871 43.040 42.059 0.182 0.000 1.184 30 L HN 0.657 nan 8.230 nan 0.000 0.429 31 A N 5.030 127.943 122.820 0.155 0.000 2.506 31 A HA 0.693 5.014 4.320 0.001 0.000 0.320 31 A C 0.559 178.180 177.584 0.062 0.000 1.424 31 A CA 0.116 52.223 52.037 0.115 0.000 1.044 31 A CB -0.062 19.025 19.000 0.145 0.000 1.140 31 A HN 1.105 nan 8.150 nan 0.000 0.538 32 A N 2.903 125.730 122.820 0.011 0.000 2.701 32 A HA 0.360 4.680 4.320 0.001 0.000 0.297 32 A C 0.428 178.014 177.584 0.002 0.000 1.197 32 A CA 0.115 52.133 52.037 -0.033 0.000 0.963 32 A CB -0.061 18.852 19.000 -0.144 0.000 1.175 32 A HN 0.724 nan 8.150 nan 0.000 0.531 33 D N -0.262 120.159 120.400 0.035 0.000 2.587 33 D HA 0.111 4.752 4.640 0.001 0.000 0.233 33 D C -0.578 175.742 176.300 0.033 0.000 1.213 33 D CA -0.195 53.856 54.000 0.085 0.000 0.827 33 D CB 0.014 40.864 40.800 0.083 0.000 1.006 33 D HN 0.268 nan 8.370 nan 0.000 0.490 34 E N 1.061 121.242 120.200 -0.032 0.000 2.414 34 E HA 0.110 4.461 4.350 0.001 0.000 0.263 34 E C 0.567 176.935 176.600 -0.386 0.000 1.000 34 E CA -0.074 56.251 56.400 -0.124 0.000 0.914 34 E CB 0.707 30.366 29.700 -0.069 0.000 0.948 34 E HN 0.297 nan 8.360 nan 0.000 0.444 35 S N 1.615 117.039 115.700 -0.461 0.000 2.589 35 S HA 0.030 4.501 4.470 0.001 0.000 0.265 35 S C 1.012 175.246 174.600 -0.611 0.000 1.342 35 S CA -0.424 57.272 58.200 -0.840 0.000 1.005 35 S CB 1.022 63.986 63.200 -0.394 0.000 0.909 35 S HN 0.515 nan 8.310 nan 0.000 0.555 36 T N 1.655 115.848 114.554 -0.602 0.000 2.803 36 T HA -0.028 4.323 4.350 0.001 0.000 0.269 36 T C 1.994 176.609 174.700 -0.143 0.000 1.052 36 T CA 1.616 63.568 62.100 -0.246 0.000 1.136 36 T CB -1.006 67.815 68.868 -0.079 0.000 0.864 36 T HN 0.866 nan 8.240 nan 0.000 0.467 37 G N 0.346 109.062 108.800 -0.140 0.000 2.408 37 G HA2 -0.161 3.800 3.960 0.001 0.000 0.217 37 G HA3 -0.161 3.800 3.960 0.001 0.000 0.217 37 G C 1.817 176.666 174.900 -0.085 0.000 1.150 37 G CA 1.088 46.136 45.100 -0.086 0.000 0.776 37 G HN 0.538 nan 8.290 nan 0.000 0.542 38 S N -0.010 115.621 115.700 -0.115 0.000 2.371 38 S HA -0.029 4.441 4.470 0.001 0.000 0.221 38 S C 2.282 176.836 174.600 -0.076 0.000 1.036 38 S CA 0.825 58.972 58.200 -0.089 0.000 0.965 38 S CB -0.216 62.927 63.200 -0.096 0.000 0.845 38 S HN 0.142 nan 8.310 nan 0.000 0.475 39 I N 2.238 122.751 120.570 -0.095 0.000 2.567 39 I HA 0.051 4.222 4.170 0.001 0.000 0.257 39 I C 2.187 178.281 176.117 -0.039 0.000 1.184 39 I CA 1.005 62.272 61.300 -0.054 0.000 1.451 39 I CB -0.732 37.241 38.000 -0.045 0.000 1.089 39 I HN 0.353 nan 8.210 nan 0.000 0.441 40 A N 0.058 122.850 122.820 -0.046 0.000 1.929 40 A HA -0.179 4.142 4.320 0.001 0.000 0.216 40 A C 2.304 179.865 177.584 -0.038 0.000 1.176 40 A CA 1.503 53.521 52.037 -0.032 0.000 0.628 40 A CB -0.473 18.509 19.000 -0.031 0.000 0.816 40 A HN 0.444 nan 8.150 nan 0.000 0.444 41 K N -0.795 119.579 120.400 -0.043 0.000 2.148 41 K HA -0.091 4.230 4.320 0.001 0.000 0.204 41 K C 2.250 178.822 176.600 -0.047 0.000 1.050 41 K CA 1.262 57.524 56.287 -0.042 0.000 0.942 41 K CB -0.112 32.365 32.500 -0.039 0.000 0.724 41 K HN 0.195 nan 8.250 nan 0.000 0.446 42 R N 1.191 121.660 120.500 -0.052 0.000 2.070 42 R HA -0.016 4.325 4.340 0.001 0.000 0.232 42 R C 2.144 178.393 176.300 -0.085 0.000 1.138 42 R CA 1.276 57.336 56.100 -0.067 0.000 0.936 42 R CB -0.657 29.594 30.300 -0.081 0.000 0.839 42 R HN 0.102 nan 8.270 nan 0.000 0.429 43 L N 0.480 121.658 121.223 -0.076 0.000 2.187 43 L HA -0.199 4.141 4.340 0.001 0.000 0.213 43 L C 2.611 179.427 176.870 -0.090 0.000 1.100 43 L CA 1.351 56.143 54.840 -0.081 0.000 0.765 43 L CB -0.454 41.588 42.059 -0.029 0.000 0.904 43 L HN 0.386 nan 8.230 nan 0.000 0.437 44 Q N 0.180 119.939 119.800 -0.068 0.000 2.167 44 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 44 Q C 2.209 178.168 176.000 -0.068 0.000 0.970 44 Q CA 1.695 57.461 55.803 -0.063 0.000 0.855 44 Q CB 0.075 28.785 28.738 -0.047 0.000 0.911 44 Q HN 0.576 nan 8.270 nan 0.000 0.438 45 S N 0.208 115.867 115.700 -0.068 0.000 2.555 45 S HA -0.049 4.422 4.470 0.001 0.000 0.230 45 S C 1.471 176.025 174.600 -0.078 0.000 0.978 45 S CA 0.612 58.774 58.200 -0.063 0.000 0.934 45 S CB -0.394 62.775 63.200 -0.052 0.000 0.766 45 S HN 0.573 nan 8.310 nan 0.000 0.533 46 I N -3.692 116.813 120.570 -0.108 0.000 3.817 46 I HA 0.636 4.807 4.170 0.001 0.000 0.325 46 I C 1.059 177.075 176.117 -0.168 0.000 1.550 46 I CA -0.286 60.928 61.300 -0.144 0.000 1.100 46 I CB -0.114 37.766 38.000 -0.199 0.000 1.216 46 I HN 0.184 nan 8.210 nan 0.000 0.481 47 G N 1.618 110.342 108.800 -0.126 0.000 2.200 47 G HA2 -0.277 3.683 3.960 0.001 0.000 0.267 47 G HA3 -0.277 3.683 3.960 0.001 0.000 0.267 47 G C 0.231 175.048 174.900 -0.138 0.000 0.993 47 G CA 0.901 45.931 45.100 -0.117 0.000 0.701 47 G HN 0.516 nan 8.290 nan 0.000 0.524 48 T N 1.142 115.592 114.554 -0.174 0.000 2.845 48 T HA 0.495 4.846 4.350 0.001 0.000 0.288 48 T C 0.461 175.102 174.700 -0.097 0.000 0.980 48 T CA 0.020 62.011 62.100 -0.181 0.000 1.071 48 T CB 1.362 70.048 68.868 -0.303 0.000 0.941 48 T HN 0.588 nan 8.240 nan 0.000 0.487 49 E N 2.035 122.196 120.200 -0.064 0.000 2.354 49 E HA 0.144 4.495 4.350 0.001 0.000 0.269 49 E C -0.240 176.363 176.600 0.005 0.000 1.036 49 E CA -0.791 55.592 56.400 -0.028 0.000 0.876 49 E CB 0.451 30.139 29.700 -0.020 0.000 1.009 49 E HN 0.391 nan 8.360 nan 0.000 0.416 50 N N 2.696 121.403 118.700 0.011 0.000 2.671 50 N HA 0.004 4.745 4.740 0.001 0.000 0.274 50 N C -1.230 174.311 175.510 0.051 0.000 1.188 50 N CA 0.012 53.083 53.050 0.034 0.000 1.065 50 N CB 0.086 38.584 38.487 0.019 0.000 1.415 50 N HN 0.597 nan 8.380 nan 0.000 0.511 51 T N -1.178 113.421 114.554 0.075 0.000 2.940 51 T HA 0.280 4.631 4.350 0.001 0.000 0.288 51 T C 0.901 175.670 174.700 0.115 0.000 1.033 51 T CA -0.831 61.318 62.100 0.081 0.000 1.033 51 T CB 1.608 70.519 68.868 0.071 0.000 1.079 51 T HN 0.376 nan 8.240 nan 0.000 0.496 52 E N -0.128 120.139 120.200 0.111 0.000 2.153 52 E HA -0.183 4.167 4.350 0.001 0.000 0.194 52 E C 1.690 178.387 176.600 0.162 0.000 0.988 52 E CA 0.825 57.307 56.400 0.137 0.000 0.811 52 E CB 0.103 29.875 29.700 0.120 0.000 0.746 52 E HN 0.651 nan 8.360 nan 0.000 0.466 53 E N 0.831 121.119 120.200 0.147 0.000 2.047 53 E HA -0.143 4.208 4.350 0.001 0.000 0.191 53 E C 1.804 178.553 176.600 0.248 0.000 0.987 53 E CA 0.734 57.237 56.400 0.171 0.000 0.799 53 E CB -0.210 29.562 29.700 0.120 0.000 0.752 53 E HN 0.258 nan 8.360 nan 0.000 0.449 54 N N 0.672 119.517 118.700 0.243 0.000 2.166 54 N HA -0.114 4.626 4.740 0.001 0.000 0.186 54 N C 1.874 177.630 175.510 0.410 0.000 1.019 54 N CA 0.747 54.020 53.050 0.372 0.000 0.856 54 N CB -0.207 38.459 38.487 0.299 0.000 0.993 54 N HN 0.164 nan 8.380 nan 0.000 0.426 55 R N 0.605 121.280 120.500 0.290 0.000 2.075 55 R HA 0.026 4.367 4.340 0.001 0.000 0.232 55 R C 2.263 178.714 176.300 0.252 0.000 1.126 55 R CA 0.675 56.932 56.100 0.262 0.000 0.963 55 R CB -0.165 30.257 30.300 0.204 0.000 0.858 55 R HN 0.208 nan 8.270 nan 0.000 0.435 56 R N 0.117 120.780 120.500 0.272 0.000 2.081 56 R HA -0.152 4.189 4.340 0.001 0.000 0.235 56 R C 2.072 178.540 176.300 0.280 0.000 1.131 56 R CA 1.395 57.685 56.100 0.317 0.000 0.960 56 R CB -0.266 30.209 30.300 0.291 0.000 0.856 56 R HN 0.123 nan 8.270 nan 0.000 0.436 57 F N 0.357 120.384 119.950 0.129 0.000 2.102 57 F HA -0.250 4.278 4.527 0.001 0.000 0.298 57 F C 2.083 177.771 175.800 -0.186 0.000 1.105 57 F CA 1.602 59.623 58.000 0.035 0.000 1.239 57 F CB -0.643 38.425 39.000 0.112 0.000 0.991 57 F HN 0.065 nan 8.300 nan 0.000 0.474 58 Y N 1.043 121.141 120.300 -0.335 0.000 2.145 58 Y HA -0.218 4.333 4.550 0.002 0.000 0.286 58 Y C 2.461 178.040 175.900 -0.535 0.000 1.145 58 Y CA 1.824 59.498 58.100 -0.709 0.000 1.148 58 Y CB -0.622 37.545 38.460 -0.489 0.000 0.981 58 Y HN -0.116 nan 8.280 nan 0.000 0.507 59 R N 0.486 120.708 120.500 -0.464 0.000 2.096 59 R HA -0.170 4.171 4.340 0.001 0.000 0.235 59 R C 2.431 178.249 176.300 -0.804 0.000 1.127 59 R CA 1.695 57.398 56.100 -0.662 0.000 0.968 59 R CB -0.914 29.082 30.300 -0.507 0.000 0.861 59 R HN 0.606 nan 8.270 nan 0.000 0.440 60 Q N 0.287 119.720 119.800 -0.612 0.000 2.084 60 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 60 Q C 2.007 177.683 176.000 -0.540 0.000 0.978 60 Q CA 1.564 57.093 55.803 -0.457 0.000 0.844 60 Q CB -0.206 28.445 28.738 -0.146 0.000 0.898 60 Q HN 0.422 nan 8.270 nan 0.000 0.426 61 L N 0.267 121.056 121.223 -0.724 0.000 2.013 61 L HA -0.237 4.104 4.340 0.001 0.000 0.212 61 L C 2.137 178.677 176.870 -0.550 0.000 1.073 61 L CA 1.339 55.775 54.840 -0.673 0.000 0.753 61 L CB -0.166 41.405 42.059 -0.812 0.000 0.890 61 L HN 0.340 nan 8.230 nan 0.000 0.432 62 L N -0.775 120.014 121.223 -0.723 0.000 2.023 62 L HA -0.201 4.139 4.340 0.001 0.000 0.205 62 L C 2.491 179.052 176.870 -0.516 0.000 1.073 62 L CA 1.056 55.422 54.840 -0.792 0.000 0.745 62 L CB -0.531 40.927 42.059 -1.001 0.000 0.900 62 L HN 0.287 nan 8.230 nan 0.000 0.435 63 L N -0.326 120.610 121.223 -0.478 0.000 2.191 63 L HA -0.125 4.215 4.340 0.001 0.000 0.212 63 L C 2.045 178.825 176.870 -0.151 0.000 1.103 63 L CA 1.519 56.178 54.840 -0.301 0.000 0.769 63 L CB -0.933 40.881 42.059 -0.408 0.000 0.908 63 L HN 0.451 nan 8.230 nan 0.000 0.438 64 T N -2.918 111.537 114.554 -0.165 0.000 3.223 64 T HA 0.501 4.852 4.350 0.001 0.000 0.259 64 T C 0.662 175.334 174.700 -0.046 0.000 1.015 64 T CA -0.109 61.942 62.100 -0.080 0.000 0.908 64 T CB 0.001 68.820 68.868 -0.081 0.000 1.054 64 T HN 0.171 nan 8.240 nan 0.000 0.567 65 A N 2.425 125.242 122.820 -0.005 0.000 2.429 65 A HA 0.438 4.759 4.320 0.001 0.000 0.242 65 A C 0.526 178.130 177.584 0.034 0.000 1.088 65 A CA -0.405 51.665 52.037 0.055 0.000 0.784 65 A CB -0.259 18.874 19.000 0.222 0.000 1.038 65 A HN 0.758 nan 8.150 nan 0.000 0.501 66 D N -0.089 120.323 120.400 0.021 0.000 2.390 66 D HA 0.069 4.710 4.640 0.001 0.000 0.236 66 D C -0.058 176.244 176.300 0.004 0.000 1.189 66 D CA 0.181 54.186 54.000 0.009 0.000 0.887 66 D CB 0.221 41.024 40.800 0.005 0.000 1.198 66 D HN 0.431 nan 8.370 nan 0.000 0.444 67 D N -0.288 120.114 120.400 0.003 0.000 2.417 67 D HA -0.132 4.509 4.640 0.001 0.000 0.225 67 D C 1.571 177.867 176.300 -0.007 0.000 0.983 67 D CA 0.713 54.714 54.000 0.002 0.000 0.949 67 D CB -0.023 40.779 40.800 0.004 0.000 0.879 67 D HN 0.379 nan 8.370 nan 0.000 0.520 68 R N -0.203 120.287 120.500 -0.017 0.000 2.148 68 R HA -0.064 4.277 4.340 0.001 0.000 0.227 68 R C 2.158 178.432 176.300 -0.044 0.000 1.103 68 R CA 0.893 56.976 56.100 -0.028 0.000 0.983 68 R CB -0.079 30.200 30.300 -0.036 0.000 0.874 68 R HN 0.295 nan 8.270 nan 0.000 0.451 69 V N -1.322 118.560 119.914 -0.054 0.000 2.871 69 V HA -0.082 4.039 4.120 0.001 0.000 0.256 69 V C 1.266 177.351 176.094 -0.015 0.000 1.082 69 V CA 1.329 63.587 62.300 -0.071 0.000 1.105 69 V CB -0.429 31.339 31.823 -0.092 0.000 0.713 69 V HN 0.088 nan 8.190 nan 0.000 0.473 70 N N 2.346 121.045 118.700 -0.001 0.000 2.069 70 N HA -0.120 4.621 4.740 0.001 0.000 0.196 70 N C -0.423 175.091 175.510 0.007 0.000 1.024 70 N CA 2.604 55.659 53.050 0.009 0.000 0.869 70 N CB -1.677 36.815 38.487 0.007 0.000 1.035 70 N HN 0.542 nan 8.380 nan 0.000 0.434 71 P HA 0.185 nan 4.420 nan 0.000 0.245 71 P C 0.266 177.575 177.300 0.016 0.000 1.212 71 P CA 0.652 63.756 63.100 0.006 0.000 0.774 71 P CB 0.091 31.793 31.700 0.005 0.000 0.999 72 C N -0.739 118.575 119.300 0.023 0.000 2.700 72 C HA 0.275 4.736 4.460 0.001 0.000 0.297 72 C C 1.109 176.165 174.990 0.110 0.000 1.293 72 C CA -0.173 58.888 59.018 0.072 0.000 1.756 72 C CB -0.263 27.500 27.740 0.039 0.000 2.210 72 C HN 0.079 nan 8.230 nan 0.000 0.553 73 I N 2.330 122.936 120.570 0.060 0.000 2.330 73 I HA 0.284 4.455 4.170 0.001 0.000 0.286 73 I C 1.288 177.396 176.117 -0.016 0.000 1.025 73 I CA 0.214 61.542 61.300 0.047 0.000 1.197 73 I CB 0.313 38.370 38.000 0.095 0.000 1.358 73 I HN 0.272 nan 8.210 nan 0.000 0.467 74 G N 4.538 113.282 108.800 -0.094 0.000 2.744 74 G HA2 0.366 4.327 3.960 0.001 0.000 0.211 74 G HA3 0.366 4.327 3.960 0.001 0.000 0.211 74 G C 0.606 175.445 174.900 -0.101 0.000 1.146 74 G CA 0.270 45.304 45.100 -0.109 0.000 0.787 74 G HN 0.735 nan 8.290 nan 0.000 0.534 75 G N -1.337 107.415 108.800 -0.080 0.000 2.703 75 G HA2 0.471 4.432 3.960 0.001 0.000 0.294 75 G HA3 0.471 4.432 3.960 0.001 0.000 0.294 75 G C -2.089 172.910 174.900 0.164 0.000 1.451 75 G CA -0.389 44.736 45.100 0.042 0.000 0.869 75 G HN 0.348 nan 8.290 nan 0.000 0.516 76 V N 1.790 121.872 119.914 0.280 0.000 2.525 76 V HA 0.452 4.572 4.120 0.001 0.000 0.299 76 V C -0.117 176.038 176.094 0.101 0.000 1.034 76 V CA -0.607 61.785 62.300 0.153 0.000 0.863 76 V CB 1.555 33.396 31.823 0.030 0.000 0.999 76 V HN 0.673 nan 8.190 nan 0.000 0.423 77 I N 5.899 126.518 120.570 0.081 0.000 2.342 77 I HA 0.437 4.607 4.170 0.001 0.000 0.291 77 I C -0.381 175.690 176.117 -0.077 0.000 1.010 77 I CA -0.140 61.126 61.300 -0.056 0.000 1.308 77 I CB 0.941 38.970 38.000 0.048 0.000 1.400 77 I HN 0.347 nan 8.210 nan 0.000 0.488 78 L N 5.511 126.648 121.223 -0.142 0.000 2.319 78 L HA 0.523 4.864 4.340 0.001 0.000 0.267 78 L C -0.476 176.385 176.870 -0.014 0.000 1.011 78 L CA -0.809 53.984 54.840 -0.079 0.000 0.818 78 L CB 2.034 44.017 42.059 -0.127 0.000 1.316 78 L HN 0.393 nan 8.230 nan 0.000 0.432 79 F N -0.192 119.714 119.950 -0.073 0.000 2.371 79 F HA 0.227 4.755 4.527 0.002 0.000 0.329 79 F C 1.457 177.274 175.800 0.028 0.000 1.107 79 F CA -0.059 57.932 58.000 -0.014 0.000 1.137 79 F CB 0.825 39.842 39.000 0.028 0.000 1.214 79 F HN 0.534 nan 8.300 nan 0.000 0.536 80 H N 1.832 120.408 119.070 -0.823 0.000 2.292 80 H HA -0.251 4.306 4.556 0.002 0.000 0.292 80 H C 2.150 177.413 175.328 -0.108 0.000 1.100 80 H CA 2.678 58.460 56.048 -0.443 0.000 1.238 80 H CB -0.066 29.395 29.762 -0.503 0.000 1.355 80 H HN 0.839 nan 8.280 nan 0.000 0.484 81 E N -0.957 119.238 120.200 -0.008 0.000 2.033 81 E HA -0.213 4.138 4.350 0.001 0.000 0.199 81 E C 2.040 178.769 176.600 0.215 0.000 1.011 81 E CA 2.176 58.721 56.400 0.242 0.000 0.815 81 E CB -0.144 29.792 29.700 0.393 0.000 0.755 81 E HN 0.609 nan 8.360 nan 0.000 0.451 82 T N 1.745 116.431 114.554 0.220 0.000 2.803 82 T HA -0.198 4.153 4.350 0.001 0.000 0.269 82 T C 1.797 176.588 174.700 0.152 0.000 1.052 82 T CA 1.177 63.416 62.100 0.233 0.000 1.136 82 T CB -0.331 68.632 68.868 0.159 0.000 0.864 82 T HN 0.153 nan 8.240 nan 0.000 0.467 83 L N 0.198 121.369 121.223 -0.086 0.000 2.187 83 L HA -0.073 4.268 4.340 0.001 0.000 0.213 83 L C 1.251 177.827 176.870 -0.490 0.000 1.100 83 L CA 1.637 56.270 54.840 -0.346 0.000 0.765 83 L CB -0.538 41.143 42.059 -0.630 0.000 0.904 83 L HN 0.306 nan 8.230 nan 0.000 0.437 84 Y N -1.337 118.938 120.300 -0.041 0.000 2.507 84 Y HA 0.313 4.863 4.550 -0.000 0.000 0.254 84 Y C 1.009 176.865 175.900 -0.073 0.000 1.171 84 Y CA -0.616 57.449 58.100 -0.058 0.000 1.238 84 Y CB -0.130 38.285 38.460 -0.075 0.000 1.148 84 Y HN 0.238 nan 8.280 nan 0.000 0.525 85 Q N 0.673 120.482 119.800 0.015 0.000 2.249 85 Q HA 0.417 4.758 4.340 0.001 0.000 0.226 85 Q C -0.486 175.116 176.000 -0.663 0.000 0.983 85 Q CA -0.552 55.138 55.803 -0.187 0.000 0.930 85 Q CB 1.370 30.101 28.738 -0.012 0.000 1.193 85 Q HN 0.127 nan 8.270 nan 0.000 0.508 86 K N -0.084 119.887 120.400 -0.715 0.000 2.385 86 K HA 0.640 4.961 4.320 0.001 0.000 0.248 86 K C -1.051 175.098 176.600 -0.752 0.000 0.955 86 K CA -0.721 55.127 56.287 -0.732 0.000 0.816 86 K CB 1.945 34.262 32.500 -0.305 0.000 1.250 86 K HN 0.640 nan 8.250 nan 0.000 0.434 87 A N 0.795 123.320 122.820 -0.490 0.000 2.296 87 A HA 0.087 4.408 4.320 0.001 0.000 0.264 87 A C 0.426 177.985 177.584 -0.043 0.000 1.097 87 A CA -0.167 51.812 52.037 -0.095 0.000 0.811 87 A CB 0.076 19.122 19.000 0.077 0.000 1.072 87 A HN 0.830 nan 8.150 nan 0.000 0.495 88 D N 0.093 120.515 120.400 0.038 0.000 2.271 88 D HA -0.158 4.483 4.640 0.001 0.000 0.207 88 D C 0.888 177.203 176.300 0.025 0.000 0.983 88 D CA 1.948 55.977 54.000 0.050 0.000 0.878 88 D CB -0.224 40.632 40.800 0.093 0.000 0.920 88 D HN 0.774 nan 8.370 nan 0.000 0.479 89 D N -1.701 118.706 120.400 0.013 0.000 2.340 89 D HA 0.198 4.839 4.640 0.001 0.000 0.220 89 D C 1.486 177.780 176.300 -0.010 0.000 1.039 89 D CA 0.620 54.625 54.000 0.007 0.000 0.866 89 D CB 0.172 40.980 40.800 0.013 0.000 0.913 89 D HN 0.122 nan 8.370 nan 0.000 0.523 90 G N 0.163 108.944 108.800 -0.032 0.000 2.175 90 G HA2 -0.313 3.648 3.960 0.001 0.000 0.244 90 G HA3 -0.313 3.648 3.960 0.001 0.000 0.244 90 G C 0.233 175.094 174.900 -0.065 0.000 0.982 90 G CA -0.282 44.789 45.100 -0.048 0.000 0.641 90 G HN 0.387 nan 8.290 nan 0.000 0.527 91 R N 1.182 121.644 120.500 -0.062 0.000 2.340 91 R HA 0.415 4.756 4.340 0.001 0.000 0.300 91 R C -2.459 173.770 176.300 -0.117 0.000 1.069 91 R CA -1.666 54.399 56.100 -0.057 0.000 0.984 91 R CB 0.682 30.973 30.300 -0.015 0.000 1.003 91 R HN 0.122 nan 8.270 nan 0.000 0.459 92 P HA -0.062 nan 4.420 nan 0.000 0.267 92 P C 0.171 177.434 177.300 -0.061 0.000 1.200 92 P CA 0.085 63.098 63.100 -0.146 0.000 0.772 92 P CB 0.366 32.023 31.700 -0.072 0.000 0.855 93 F N 3.818 123.732 119.950 -0.060 0.000 2.126 93 F HA -0.111 4.417 4.527 0.001 0.000 0.299 93 F C -0.311 175.441 175.800 -0.080 0.000 1.096 93 F CA 1.594 59.549 58.000 -0.075 0.000 1.255 93 F CB -2.643 36.303 39.000 -0.090 0.000 0.997 93 F HN 0.424 nan 8.300 nan 0.000 0.479 94 P HA -0.235 nan 4.420 nan 0.000 0.218 94 P C 1.600 178.914 177.300 0.024 0.000 1.148 94 P CA 1.584 64.692 63.100 0.013 0.000 0.822 94 P CB -0.184 31.485 31.700 -0.051 0.000 0.784 95 Q N 0.080 119.896 119.800 0.027 0.000 2.119 95 Q HA -0.079 4.262 4.340 0.001 0.000 0.201 95 Q C 2.116 178.138 176.000 0.037 0.000 0.972 95 Q CA 1.245 57.061 55.803 0.023 0.000 0.847 95 Q CB -0.310 28.434 28.738 0.011 0.000 0.903 95 Q HN 0.002 nan 8.270 nan 0.000 0.433 96 V N 1.013 120.967 119.914 0.066 0.000 2.295 96 V HA -0.286 3.835 4.120 0.001 0.000 0.246 96 V C 2.263 178.383 176.094 0.042 0.000 1.049 96 V CA 1.677 64.018 62.300 0.068 0.000 1.024 96 V CB -0.478 31.424 31.823 0.131 0.000 0.648 96 V HN 0.392 nan 8.190 nan 0.000 0.447 97 I N -0.300 120.293 120.570 0.038 0.000 2.179 97 I HA -0.277 3.894 4.170 0.001 0.000 0.242 97 I C 2.562 178.695 176.117 0.027 0.000 1.088 97 I CA 1.764 63.077 61.300 0.020 0.000 1.357 97 I CB -0.459 37.547 38.000 0.011 0.000 1.051 97 I HN 0.266 nan 8.210 nan 0.000 0.409 98 K N 0.722 121.138 120.400 0.028 0.000 2.097 98 K HA -0.140 4.181 4.320 0.001 0.000 0.206 98 K C 2.173 178.787 176.600 0.023 0.000 1.049 98 K CA 1.828 58.132 56.287 0.027 0.000 0.933 98 K CB -0.279 32.235 32.500 0.024 0.000 0.717 98 K HN 0.403 nan 8.250 nan 0.000 0.442 99 S N 1.116 116.829 115.700 0.022 0.000 2.474 99 S HA -0.070 4.401 4.470 0.001 0.000 0.235 99 S C 1.429 176.039 174.600 0.018 0.000 0.997 99 S CA 0.876 59.087 58.200 0.019 0.000 0.949 99 S CB -0.054 63.157 63.200 0.019 0.000 0.766 99 S HN 0.212 nan 8.310 nan 0.000 0.517 100 K N 0.616 121.028 120.400 0.020 0.000 2.387 100 K HA 0.328 4.648 4.320 0.001 0.000 0.198 100 K C 1.023 177.634 176.600 0.018 0.000 1.022 100 K CA 0.310 56.608 56.287 0.019 0.000 1.128 100 K CB 0.206 32.719 32.500 0.022 0.000 0.853 100 K HN 0.490 nan 8.250 nan 0.000 0.523 101 G N 0.940 109.751 108.800 0.018 0.000 2.141 101 G HA2 -0.221 3.740 3.960 0.001 0.000 0.242 101 G HA3 -0.221 3.740 3.960 0.001 0.000 0.242 101 G C 0.244 175.155 174.900 0.017 0.000 0.982 101 G CA -0.167 44.942 45.100 0.015 0.000 0.662 101 G HN 0.469 nan 8.290 nan 0.000 0.527 102 G N -1.099 107.717 108.800 0.027 0.000 2.410 102 G HA2 0.714 4.674 3.960 0.001 0.000 0.330 102 G HA3 0.714 4.674 3.960 0.001 0.000 0.330 102 G C -0.149 174.789 174.900 0.063 0.000 1.142 102 G CA -0.115 45.008 45.100 0.038 0.000 0.902 102 G HN 0.875 nan 8.290 nan 0.000 0.491 103 V N 0.689 120.663 119.914 0.100 0.000 2.567 103 V HA 0.318 4.439 4.120 0.001 0.000 0.289 103 V C 0.257 176.533 176.094 0.304 0.000 1.049 103 V CA -0.642 61.766 62.300 0.180 0.000 0.969 103 V CB 1.592 33.522 31.823 0.179 0.000 0.995 103 V HN 0.474 nan 8.190 nan 0.000 0.471 104 V N 3.470 123.483 119.914 0.166 0.000 2.432 104 V HA 0.684 4.804 4.120 0.001 0.000 0.275 104 V C 0.769 176.623 176.094 -0.401 0.000 1.043 104 V CA 0.010 62.294 62.300 -0.026 0.000 0.925 104 V CB 1.163 32.939 31.823 -0.078 0.000 0.985 104 V HN 1.022 nan 8.190 nan 0.000 0.466 105 G N 3.535 111.807 108.800 -0.881 0.000 2.473 105 G HA2 0.737 4.698 3.960 0.001 0.000 0.321 105 G HA3 0.737 4.698 3.960 0.001 0.000 0.321 105 G C -1.532 172.908 174.900 -0.767 0.000 1.200 105 G CA -0.553 43.530 45.100 -1.696 0.000 0.963 105 G HN 0.600 nan 8.290 nan 0.000 0.483 106 I N -0.043 120.151 120.570 -0.627 0.000 2.534 106 I HA 0.404 4.574 4.170 0.001 0.000 0.288 106 I C -0.279 175.658 176.117 -0.301 0.000 1.077 106 I CA -1.183 59.830 61.300 -0.478 0.000 1.051 106 I CB 1.996 39.552 38.000 -0.741 0.000 1.234 106 I HN 0.349 nan 8.210 nan 0.000 0.425 107 K N 6.579 126.868 120.400 -0.185 0.000 2.349 107 K HA 0.276 4.597 4.320 0.001 0.000 0.288 107 K C 0.397 176.961 176.600 -0.061 0.000 1.058 107 K CA 0.133 56.383 56.287 -0.061 0.000 0.953 107 K CB 0.863 33.380 32.500 0.028 0.000 0.997 107 K HN 0.641 nan 8.250 nan 0.000 0.477 108 V N 0.375 120.304 119.914 0.024 0.000 3.528 108 V HA 0.089 4.210 4.120 0.001 0.000 0.294 108 V C 0.168 176.292 176.094 0.050 0.000 1.404 108 V CA -0.086 62.288 62.300 0.124 0.000 1.065 108 V CB -0.487 31.528 31.823 0.320 0.000 0.904 108 V HN 0.769 nan 8.190 nan 0.000 0.435 109 D N 0.494 120.747 120.400 -0.244 0.000 2.354 109 D HA 0.264 4.904 4.640 0.001 0.000 0.247 109 D C 0.237 176.285 176.300 -0.419 0.000 1.138 109 D CA -0.442 53.084 54.000 -0.790 0.000 0.958 109 D CB 0.941 40.860 40.800 -1.469 0.000 1.144 109 D HN 0.202 nan 8.370 nan 0.000 0.458 110 K N 0.586 120.732 120.400 -0.423 0.000 2.699 110 K HA 0.437 4.758 4.320 0.001 0.000 0.210 110 K C 0.144 176.632 176.600 -0.185 0.000 1.076 110 K CA -0.293 55.876 56.287 -0.195 0.000 1.109 110 K CB 0.536 32.974 32.500 -0.103 0.000 0.862 110 K HN 0.730 nan 8.250 nan 0.000 0.470 111 G N 0.655 109.300 108.800 -0.258 0.000 2.756 111 G HA2 -0.227 3.734 3.960 0.001 0.000 0.678 111 G HA3 -0.227 3.734 3.960 0.001 0.000 0.678 111 G C -0.313 174.481 174.900 -0.177 0.000 1.349 111 G CA -0.568 44.420 45.100 -0.186 0.000 0.847 111 G HN 0.208 nan 8.290 nan 0.000 0.548 112 V N -1.781 118.062 119.914 -0.117 0.000 2.904 112 V HA 0.892 5.012 4.120 0.001 0.000 0.305 112 V C 0.972 177.040 176.094 -0.043 0.000 1.067 112 V CA 0.064 62.319 62.300 -0.076 0.000 1.044 112 V CB 1.221 33.013 31.823 -0.052 0.000 1.050 112 V HN 2.274 nan 8.190 nan 0.000 0.475 113 V N -0.412 119.490 119.914 -0.020 0.000 2.925 113 V HA 0.739 4.860 4.120 0.001 0.000 0.311 113 V C -2.734 173.363 176.094 0.004 0.000 1.104 113 V CA -2.232 60.065 62.300 -0.006 0.000 0.954 113 V CB 1.812 33.636 31.823 0.003 0.000 1.022 113 V HN 0.894 nan 8.190 nan 0.000 0.427 114 P HA 0.284 nan 4.420 nan 0.000 0.271 114 P C -0.775 176.534 177.300 0.016 0.000 1.216 114 P CA -0.064 63.042 63.100 0.010 0.000 0.776 114 P CB 1.128 32.833 31.700 0.009 0.000 0.881 115 L N 2.547 123.780 121.223 0.018 0.000 2.255 115 L HA 0.387 4.728 4.340 0.001 0.000 0.289 115 L C 1.004 177.886 176.870 0.019 0.000 1.046 115 L CA -0.845 54.008 54.840 0.021 0.000 0.816 115 L CB 0.917 42.990 42.059 0.023 0.000 1.197 115 L HN 0.427 nan 8.230 nan 0.000 0.427 116 A N 2.614 125.445 122.820 0.018 0.000 2.531 116 A HA 0.436 4.757 4.320 0.001 0.000 0.236 116 A C 1.288 178.882 177.584 0.017 0.000 1.062 116 A CA 0.707 52.754 52.037 0.016 0.000 0.760 116 A CB 0.061 19.070 19.000 0.015 0.000 0.995 116 A HN 1.130 nan 8.150 nan 0.000 0.501 117 G N 0.803 109.614 108.800 0.017 0.000 2.159 117 G HA2 -0.111 3.850 3.960 0.001 0.000 0.256 117 G HA3 -0.111 3.850 3.960 0.001 0.000 0.256 117 G C 0.474 175.387 174.900 0.021 0.000 0.977 117 G CA 1.260 46.370 45.100 0.017 0.000 0.652 117 G HN 2.329 nan 8.290 nan 0.000 0.531 118 T N -2.544 112.025 114.554 0.026 0.000 2.926 118 T HA 0.605 4.956 4.350 0.001 0.000 0.289 118 T C -0.128 174.595 174.700 0.039 0.000 1.054 118 T CA -0.151 61.970 62.100 0.034 0.000 1.015 118 T CB 1.953 70.840 68.868 0.031 0.000 1.167 118 T HN 0.336 nan 8.240 nan 0.000 0.526 119 N N 0.394 119.125 118.700 0.052 0.000 2.807 119 N HA 0.389 5.130 4.740 0.001 0.000 0.259 119 N C 1.338 176.868 175.510 0.033 0.000 1.149 119 N CA 0.843 53.924 53.050 0.051 0.000 1.042 119 N CB -0.877 37.654 38.487 0.073 0.000 1.367 119 N HN 1.205 nan 8.380 nan 0.000 0.516 120 G N 1.290 110.106 108.800 0.026 0.000 2.203 120 G HA2 -0.303 3.657 3.960 0.001 0.000 0.263 120 G HA3 -0.303 3.657 3.960 0.001 0.000 0.263 120 G C -0.052 174.859 174.900 0.018 0.000 1.012 120 G CA 0.392 45.504 45.100 0.019 0.000 0.749 120 G HN 0.604 nan 8.290 nan 0.000 0.512 121 E N -0.001 120.211 120.200 0.021 0.000 2.345 121 E HA 0.614 4.965 4.350 0.001 0.000 0.259 121 E C 0.801 177.412 176.600 0.017 0.000 1.117 121 E CA 0.268 56.680 56.400 0.019 0.000 0.913 121 E CB 0.904 30.619 29.700 0.024 0.000 1.057 121 E HN 0.468 nan 8.360 nan 0.000 0.432 122 T N -2.121 112.442 114.554 0.016 0.000 2.838 122 T HA 0.568 4.919 4.350 0.001 0.000 0.292 122 T C -0.295 174.420 174.700 0.024 0.000 1.113 122 T CA -0.801 61.309 62.100 0.015 0.000 1.008 122 T CB 1.952 70.823 68.868 0.005 0.000 1.259 122 T HN 0.401 nan 8.240 nan 0.000 0.520 123 T N -0.738 113.834 114.554 0.030 0.000 2.716 123 T HA 0.707 5.058 4.350 0.001 0.000 0.286 123 T C -1.215 173.517 174.700 0.054 0.000 1.052 123 T CA -0.437 61.697 62.100 0.056 0.000 1.024 123 T CB 1.702 70.610 68.868 0.066 0.000 1.349 123 T HN 0.870 nan 8.240 nan 0.000 0.525 124 T N 2.100 116.725 114.554 0.118 0.000 2.863 124 T HA 0.575 4.926 4.350 0.001 0.000 0.285 124 T C -0.750 174.039 174.700 0.148 0.000 1.009 124 T CA -0.719 61.408 62.100 0.046 0.000 0.989 124 T CB 1.529 70.368 68.868 -0.048 0.000 1.004 124 T HN 0.714 nan 8.240 nan 0.000 0.455 125 Q N 0.732 120.512 119.800 -0.033 0.000 2.241 125 Q HA 0.781 5.121 4.340 0.001 0.000 0.262 125 Q C 0.487 176.438 176.000 -0.080 0.000 1.014 125 Q CA -1.075 54.766 55.803 0.063 0.000 0.885 125 Q CB 1.566 30.321 28.738 0.029 0.000 1.311 125 Q HN 0.852 nan 8.270 nan 0.000 0.461 126 G N -0.024 108.890 108.800 0.190 0.000 2.834 126 G HA2 -0.140 3.821 3.960 0.001 0.000 0.217 126 G HA3 -0.140 3.821 3.960 0.001 0.000 0.217 126 G C 0.356 175.540 174.900 0.472 0.000 0.974 126 G CA -0.064 45.155 45.100 0.198 0.000 0.826 126 G HN 0.501 nan 8.290 nan 0.000 0.584 127 L N 0.697 122.184 121.223 0.440 0.000 2.240 127 L HA 0.184 4.525 4.340 0.001 0.000 0.211 127 L C 0.478 177.450 176.870 0.170 0.000 1.106 127 L CA 0.322 55.323 54.840 0.268 0.000 0.793 127 L CB -0.256 41.899 42.059 0.160 0.000 0.927 127 L HN 0.044 nan 8.230 nan 0.000 0.446 128 D N 1.332 121.817 120.400 0.142 0.000 2.434 128 D HA 0.195 4.835 4.640 0.001 0.000 0.252 128 D C 1.242 177.592 176.300 0.083 0.000 1.185 128 D CA 1.143 55.198 54.000 0.092 0.000 0.886 128 D CB 0.798 41.640 40.800 0.070 0.000 1.148 128 D HN 0.294 nan 8.370 nan 0.000 0.483 129 G N 2.191 111.030 108.800 0.065 0.000 2.168 129 G HA2 -0.348 3.613 3.960 0.001 0.000 0.257 129 G HA3 -0.348 3.613 3.960 0.001 0.000 0.257 129 G C 1.010 175.950 174.900 0.068 0.000 0.997 129 G CA 0.530 45.660 45.100 0.049 0.000 0.708 129 G HN 0.519 nan 8.290 nan 0.000 0.520 130 L N 0.926 122.214 121.223 0.107 0.000 2.131 130 L HA 0.131 4.472 4.340 0.001 0.000 0.210 130 L C 2.691 179.631 176.870 0.116 0.000 1.092 130 L CA 2.968 57.899 54.840 0.152 0.000 0.759 130 L CB -0.565 41.619 42.059 0.208 0.000 0.903 130 L HN 0.376 nan 8.230 nan 0.000 0.435 131 S N -0.802 114.942 115.700 0.075 0.000 2.355 131 S HA -0.179 4.291 4.470 0.001 0.000 0.222 131 S C 1.843 176.464 174.600 0.036 0.000 1.031 131 S CA 1.410 59.642 58.200 0.053 0.000 0.993 131 S CB -0.184 63.037 63.200 0.036 0.000 0.859 131 S HN 0.578 nan 8.310 nan 0.000 0.453 132 E N 1.095 121.307 120.200 0.019 0.000 2.110 132 E HA -0.013 4.338 4.350 0.001 0.000 0.193 132 E C 2.373 178.946 176.600 -0.045 0.000 0.988 132 E CA 0.932 57.327 56.400 -0.009 0.000 0.804 132 E CB -0.167 29.524 29.700 -0.015 0.000 0.745 132 E HN 0.425 nan 8.360 nan 0.000 0.458 133 R N -0.255 120.217 120.500 -0.046 0.000 2.075 133 R HA -0.067 4.274 4.340 0.001 0.000 0.232 133 R C 2.357 178.565 176.300 -0.155 0.000 1.126 133 R CA 1.356 57.349 56.100 -0.178 0.000 0.963 133 R CB -0.693 29.574 30.300 -0.055 0.000 0.858 133 R HN 0.276 nan 8.270 nan 0.000 0.435 134 C N 0.204 119.562 119.300 0.097 0.000 2.429 134 C HA -0.067 4.393 4.460 0.001 0.000 0.277 134 C C 2.950 178.006 174.990 0.110 0.000 1.262 134 C CA 0.774 59.913 59.018 0.201 0.000 1.733 134 C CB -0.970 26.866 27.740 0.159 0.000 2.010 134 C HN 0.583 nan 8.230 nan 0.000 0.483 135 A N -0.143 122.703 122.820 0.043 0.000 1.940 135 A HA -0.267 4.054 4.320 0.001 0.000 0.219 135 A C 2.061 179.654 177.584 0.014 0.000 1.176 135 A CA 2.285 54.339 52.037 0.027 0.000 0.631 135 A CB -0.632 18.374 19.000 0.010 0.000 0.814 135 A HN 0.605 nan 8.150 nan 0.000 0.446 136 Q N -1.272 118.502 119.800 -0.044 0.000 2.049 136 Q HA -0.131 4.209 4.340 0.001 0.000 0.198 136 Q C 1.746 177.753 176.000 0.012 0.000 0.971 136 Q CA 1.884 57.651 55.803 -0.061 0.000 0.833 136 Q CB -0.575 28.065 28.738 -0.164 0.000 0.896 136 Q HN 0.675 nan 8.270 nan 0.000 0.434 137 Y N 0.451 120.790 120.300 0.064 0.000 2.224 137 Y HA -0.155 4.395 4.550 0.000 0.000 0.289 137 Y C 2.208 178.101 175.900 -0.012 0.000 1.146 137 Y CA 1.543 59.652 58.100 0.015 0.000 1.182 137 Y CB -0.598 37.865 38.460 0.005 0.000 0.983 137 Y HN 0.128 nan 8.280 nan 0.000 0.524 138 K N 1.104 121.604 120.400 0.166 0.000 2.026 138 K HA -0.205 4.115 4.320 0.001 0.000 0.208 138 K C 2.123 178.763 176.600 0.066 0.000 1.048 138 K CA 1.833 58.176 56.287 0.094 0.000 0.929 138 K CB -0.318 32.228 32.500 0.077 0.000 0.713 138 K HN 0.184 nan 8.250 nan 0.000 0.439 139 K N 0.001 120.437 120.400 0.062 0.000 2.103 139 K HA -0.144 4.177 4.320 0.001 0.000 0.207 139 K C 0.378 177.008 176.600 0.049 0.000 1.048 139 K CA 1.846 58.161 56.287 0.047 0.000 0.930 139 K CB -0.069 32.455 32.500 0.039 0.000 0.716 139 K HN 0.187 nan 8.250 nan 0.000 0.444 140 D N -0.954 119.485 120.400 0.065 0.000 2.325 140 D HA 0.092 4.733 4.640 0.001 0.000 0.234 140 D C 0.789 177.076 176.300 -0.021 0.000 1.122 140 D CA 0.841 54.865 54.000 0.040 0.000 0.850 140 D CB 0.798 41.642 40.800 0.073 0.000 0.921 140 D HN 0.538 nan 8.370 nan 0.000 0.513 141 G N -0.000 108.799 108.800 -0.002 0.000 2.201 141 G HA2 -0.158 3.803 3.960 0.001 0.000 0.212 141 G HA3 -0.158 3.803 3.960 0.001 0.000 0.212 141 G C 0.528 175.411 174.900 -0.030 0.000 0.994 141 G CA -0.053 45.036 45.100 -0.019 0.000 0.644 141 G HN 0.567 nan 8.290 nan 0.000 0.508 142 A N 0.180 122.978 122.820 -0.037 0.000 2.354 142 A HA 0.650 4.970 4.320 0.001 0.000 0.269 142 A C 0.720 178.300 177.584 -0.006 0.000 1.109 142 A CA 0.585 52.573 52.037 -0.081 0.000 0.800 142 A CB 0.525 19.438 19.000 -0.145 0.000 1.045 142 A HN 0.124 nan 8.150 nan 0.000 0.489 143 D N 0.044 120.458 120.400 0.024 0.000 2.489 143 D HA 0.201 4.842 4.640 0.001 0.000 0.231 143 D C -0.370 176.059 176.300 0.215 0.000 1.114 143 D CA 0.810 54.885 54.000 0.125 0.000 0.842 143 D CB 0.452 41.348 40.800 0.159 0.000 1.133 143 D HN 0.545 nan 8.370 nan 0.000 0.506 144 F N 0.243 120.195 119.950 0.004 0.000 2.629 144 F HA 0.811 5.338 4.527 0.000 0.000 0.316 144 F C -1.264 174.551 175.800 0.024 0.000 1.081 144 F CA -1.551 56.456 58.000 0.011 0.000 0.954 144 F CB 1.240 40.239 39.000 -0.002 0.000 1.337 144 F HN -0.188 nan 8.300 nan 0.000 0.474 145 A N 1.584 124.518 122.820 0.190 0.000 2.532 145 A HA 0.816 5.137 4.320 0.001 0.000 0.290 145 A C -1.633 176.139 177.584 0.312 0.000 1.143 145 A CA -0.996 51.119 52.037 0.129 0.000 0.728 145 A CB 2.049 21.193 19.000 0.240 0.000 1.317 145 A HN 1.011 nan 8.150 nan 0.000 0.414 146 K N 0.572 121.111 120.400 0.232 0.000 2.427 146 K HA 0.482 4.803 4.320 0.001 0.000 0.252 146 K C -2.085 174.559 176.600 0.073 0.000 0.931 146 K CA -0.422 55.986 56.287 0.201 0.000 0.793 146 K CB 1.812 34.383 32.500 0.119 0.000 1.211 146 K HN 0.769 nan 8.250 nan 0.000 0.426 147 W N 6.101 127.196 121.300 -0.343 0.000 2.968 147 W HA 0.370 5.031 4.660 0.000 0.000 0.337 147 W C -1.774 174.552 176.519 -0.322 0.000 1.060 147 W CA -0.654 56.346 57.345 -0.574 0.000 1.240 147 W CB 1.462 29.989 29.460 -1.554 0.000 1.370 147 W HN 0.727 nan 8.180 nan 0.000 0.459 148 R N 5.478 125.831 120.500 -0.244 0.000 2.265 148 R HA 0.586 4.926 4.340 0.001 0.000 0.328 148 R C -1.164 175.084 176.300 -0.087 0.000 0.969 148 R CA -0.024 56.018 56.100 -0.097 0.000 0.832 148 R CB 0.704 30.944 30.300 -0.100 0.000 1.139 148 R HN 0.435 nan 8.270 nan 0.000 0.457 149 C N 3.780 123.115 119.300 0.058 0.000 2.366 149 C HA 0.616 5.076 4.460 0.001 0.000 0.345 149 C C -0.415 174.588 174.990 0.022 0.000 1.209 149 C CA -0.519 58.539 59.018 0.067 0.000 2.050 149 C CB 1.504 29.318 27.740 0.123 0.000 2.359 149 C HN 0.572 nan 8.230 nan 0.000 0.527 150 V N 4.114 124.035 119.914 0.012 0.000 2.531 150 V HA 0.570 4.691 4.120 0.001 0.000 0.301 150 V C -0.630 175.469 176.094 0.008 0.000 1.034 150 V CA -0.298 62.005 62.300 0.005 0.000 0.865 150 V CB 1.494 33.315 31.823 -0.004 0.000 0.995 150 V HN 0.651 nan 8.190 nan 0.000 0.424 151 L N 4.191 125.416 121.223 0.004 0.000 2.341 151 L HA 0.700 5.041 4.340 0.001 0.000 0.267 151 L C -0.317 176.549 176.870 -0.007 0.000 1.009 151 L CA -0.427 54.413 54.840 -0.000 0.000 0.819 151 L CB 1.993 44.048 42.059 -0.006 0.000 1.323 151 L HN 0.502 nan 8.230 nan 0.000 0.425 152 K N 1.246 121.641 120.400 -0.008 0.000 2.375 152 K HA 0.663 4.984 4.320 0.001 0.000 0.249 152 K C -1.379 175.200 176.600 -0.036 0.000 0.942 152 K CA -0.538 55.741 56.287 -0.013 0.000 0.806 152 K CB 1.708 34.211 32.500 0.004 0.000 1.227 152 K HN 0.475 nan 8.250 nan 0.000 0.430 153 I N 3.022 123.549 120.570 -0.072 0.000 2.304 153 I HA 0.418 4.588 4.170 0.001 0.000 0.291 153 I C 0.486 176.578 176.117 -0.042 0.000 1.018 153 I CA -0.168 61.055 61.300 -0.129 0.000 1.260 153 I CB 1.406 39.146 38.000 -0.434 0.000 1.390 153 I HN 0.780 nan 8.210 nan 0.000 0.475 154 G N 4.121 112.899 108.800 -0.036 0.000 2.706 154 G HA2 0.198 4.158 3.960 0.001 0.000 0.307 154 G HA3 0.198 4.158 3.960 0.001 0.000 0.307 154 G C 0.206 175.056 174.900 -0.083 0.000 1.307 154 G CA -0.214 44.864 45.100 -0.037 0.000 0.790 154 G HN 0.380 nan 8.290 nan 0.000 0.503 155 E N -0.113 119.976 120.200 -0.185 0.000 2.097 155 E HA -0.138 4.212 4.350 0.001 0.000 0.196 155 E C 0.974 177.385 176.600 -0.315 0.000 1.000 155 E CA 1.442 57.634 56.400 -0.347 0.000 0.804 155 E CB -0.046 29.264 29.700 -0.650 0.000 0.740 155 E HN 0.504 nan 8.360 nan 0.000 0.454 156 H N -1.306 117.772 119.070 0.013 0.000 2.767 156 H HA 0.230 4.786 4.556 0.001 0.000 0.260 156 H C 0.082 175.418 175.328 0.014 0.000 1.172 156 H CA 0.198 56.254 56.048 0.014 0.000 1.048 156 H CB 0.270 30.040 29.762 0.013 0.000 1.697 156 H HN 0.034 nan 8.280 nan 0.000 0.606 157 T N -1.803 112.791 114.554 0.067 0.000 2.907 157 T HA 0.506 4.856 4.350 0.001 0.000 0.292 157 T C -3.187 171.524 174.700 0.017 0.000 1.043 157 T CA -2.443 59.684 62.100 0.044 0.000 1.003 157 T CB 3.082 71.965 68.868 0.025 0.000 1.084 157 T HN -0.243 nan 8.240 nan 0.000 0.483 158 P HA 0.242 nan 4.420 nan 0.000 0.271 158 P C 0.032 177.355 177.300 0.039 0.000 1.216 158 P CA -0.259 62.853 63.100 0.021 0.000 0.771 158 P CB 0.517 32.221 31.700 0.006 0.000 0.864 159 S N 2.161 117.886 115.700 0.041 0.000 2.645 159 S HA 0.441 4.911 4.470 0.001 0.000 0.266 159 S C 1.495 176.113 174.600 0.031 0.000 1.258 159 S CA -0.052 58.175 58.200 0.045 0.000 0.990 159 S CB 0.709 63.935 63.200 0.045 0.000 0.967 159 S HN 0.428 nan 8.310 nan 0.000 0.556 160 A N 0.754 123.591 122.820 0.028 0.000 1.908 160 A HA -0.080 4.241 4.320 0.001 0.000 0.218 160 A C 2.052 179.646 177.584 0.016 0.000 1.181 160 A CA 1.758 53.808 52.037 0.020 0.000 0.627 160 A CB -1.136 17.875 19.000 0.019 0.000 0.818 160 A HN 0.946 nan 8.150 nan 0.000 0.445 161 L N -0.235 120.998 121.223 0.018 0.000 2.012 161 L HA -0.087 4.254 4.340 0.001 0.000 0.210 161 L C 2.660 179.541 176.870 0.018 0.000 1.073 161 L CA 2.370 57.221 54.840 0.017 0.000 0.748 161 L CB -0.936 41.134 42.059 0.018 0.000 0.891 161 L HN 0.349 nan 8.230 nan 0.000 0.431 162 A N -0.261 122.571 122.820 0.020 0.000 1.877 162 A HA -0.182 4.139 4.320 0.001 0.000 0.216 162 A C 2.291 179.883 177.584 0.012 0.000 1.186 162 A CA 2.129 54.178 52.037 0.019 0.000 0.620 162 A CB -0.892 18.120 19.000 0.020 0.000 0.822 162 A HN 0.523 nan 8.150 nan 0.000 0.443 163 I N -0.906 119.668 120.570 0.008 0.000 2.142 163 I HA -0.279 3.892 4.170 0.001 0.000 0.240 163 I C 2.787 178.900 176.117 -0.007 0.000 1.078 163 I CA 1.730 63.028 61.300 -0.002 0.000 1.343 163 I CB -0.318 37.679 38.000 -0.005 0.000 1.046 163 I HN 0.405 nan 8.210 nan 0.000 0.405 164 M N 0.868 120.468 119.600 -0.000 0.000 2.086 164 M HA -0.232 4.249 4.480 0.001 0.000 0.261 164 M C 2.230 178.530 176.300 -0.000 0.000 1.067 164 M CA 2.102 57.401 55.300 -0.001 0.000 1.116 164 M CB -0.748 31.857 32.600 0.007 0.000 1.348 164 M HN 0.156 nan 8.290 nan 0.000 0.407 165 E N 0.852 121.057 120.200 0.009 0.000 2.077 165 E HA -0.172 4.178 4.350 0.001 0.000 0.193 165 E C 1.647 178.253 176.600 0.010 0.000 0.989 165 E CA 1.938 58.347 56.400 0.015 0.000 0.800 165 E CB -0.545 29.170 29.700 0.025 0.000 0.746 165 E HN 0.570 nan 8.360 nan 0.000 0.452 166 N N -0.000 118.707 118.700 0.012 0.000 2.188 166 N HA -0.111 4.629 4.740 0.001 0.000 0.184 166 N C 1.665 177.159 175.510 -0.027 0.000 1.018 166 N CA 1.352 54.413 53.050 0.018 0.000 0.858 166 N CB -0.242 38.260 38.487 0.024 0.000 0.989 166 N HN 0.319 nan 8.380 nan 0.000 0.426 167 A N 1.267 124.057 122.820 -0.051 0.000 1.930 167 A HA -0.157 4.163 4.320 0.001 0.000 0.217 167 A C 2.111 179.608 177.584 -0.146 0.000 1.175 167 A CA 1.554 53.532 52.037 -0.099 0.000 0.627 167 A CB -0.714 18.237 19.000 -0.081 0.000 0.815 167 A HN 0.311 nan 8.150 nan 0.000 0.443 168 N N -0.525 118.111 118.700 -0.107 0.000 2.142 168 N HA -0.116 4.624 4.740 0.001 0.000 0.186 168 N C 1.511 176.876 175.510 -0.241 0.000 1.023 168 N CA 1.460 54.420 53.050 -0.149 0.000 0.852 168 N CB -0.240 38.237 38.487 -0.016 0.000 0.998 168 N HN 0.136 nan 8.380 nan 0.000 0.424 169 V N 0.312 120.138 119.914 -0.148 0.000 2.515 169 V HA -0.066 4.054 4.120 0.001 0.000 0.250 169 V C 1.964 177.824 176.094 -0.389 0.000 1.058 169 V CA 1.157 63.346 62.300 -0.186 0.000 1.064 169 V CB -0.321 31.502 31.823 -0.000 0.000 0.675 169 V HN 0.353 nan 8.190 nan 0.000 0.461 170 L N -0.156 120.877 121.223 -0.316 0.000 2.093 170 L HA -0.088 4.253 4.340 0.001 0.000 0.208 170 L C 2.687 179.386 176.870 -0.285 0.000 1.085 170 L CA 1.501 56.150 54.840 -0.320 0.000 0.755 170 L CB -0.688 41.268 42.059 -0.171 0.000 0.904 170 L HN 0.411 nan 8.230 nan 0.000 0.435 171 A N -0.411 122.169 122.820 -0.400 0.000 1.930 171 A HA -0.151 4.169 4.320 0.001 0.000 0.217 171 A C 2.365 179.653 177.584 -0.493 0.000 1.175 171 A CA 1.035 52.761 52.037 -0.519 0.000 0.627 171 A CB -0.317 18.149 19.000 -0.891 0.000 0.815 171 A HN 0.213 nan 8.150 nan 0.000 0.443 172 R N -1.254 118.958 120.500 -0.481 0.000 2.073 172 R HA -0.167 4.174 4.340 0.001 0.000 0.234 172 R C 2.118 178.281 176.300 -0.227 0.000 1.134 172 R CA 1.858 57.813 56.100 -0.241 0.000 0.952 172 R CB -1.227 28.971 30.300 -0.172 0.000 0.850 172 R HN 0.780 nan 8.270 nan 0.000 0.433 173 Y N 1.143 121.136 120.300 -0.512 0.000 2.128 173 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 173 Y C 2.195 177.932 175.900 -0.272 0.000 1.154 173 Y CA 1.522 59.301 58.100 -0.535 0.000 1.149 173 Y CB -0.601 37.199 38.460 -1.100 0.000 0.976 173 Y HN 0.052 nan 8.280 nan 0.000 0.505 174 A N -0.326 122.074 122.820 -0.700 0.000 1.902 174 A HA -0.200 4.121 4.320 0.001 0.000 0.217 174 A C 2.543 179.923 177.584 -0.340 0.000 1.181 174 A CA 2.030 53.677 52.037 -0.650 0.000 0.623 174 A CB -1.525 17.263 19.000 -0.353 0.000 0.818 174 A HN 0.578 nan 8.150 nan 0.000 0.443 175 S N -0.321 115.254 115.700 -0.209 0.000 2.359 175 S HA -0.145 4.326 4.470 0.001 0.000 0.224 175 S C 1.924 176.480 174.600 -0.074 0.000 1.035 175 S CA 1.564 59.717 58.200 -0.078 0.000 1.018 175 S CB -0.528 62.674 63.200 0.003 0.000 0.876 175 S HN 0.482 nan 8.310 nan 0.000 0.448 176 I N 0.918 121.432 120.570 -0.094 0.000 2.226 176 I HA -0.220 3.950 4.170 0.001 0.000 0.245 176 I C 2.589 178.674 176.117 -0.054 0.000 1.100 176 I CA 0.904 62.176 61.300 -0.047 0.000 1.374 176 I CB -0.558 37.432 38.000 -0.016 0.000 1.057 176 I HN 0.435 nan 8.210 nan 0.000 0.413 177 C N 0.433 119.649 119.300 -0.140 0.000 2.436 177 C HA -0.188 4.272 4.460 0.001 0.000 0.277 177 C C 2.820 177.779 174.990 -0.051 0.000 1.241 177 C CA 0.900 59.852 59.018 -0.110 0.000 1.721 177 C CB -1.122 26.460 27.740 -0.263 0.000 2.043 177 C HN 0.517 nan 8.230 nan 0.000 0.472 178 Q N -0.105 119.657 119.800 -0.063 0.000 2.291 178 Q HA -0.197 4.144 4.340 0.001 0.000 0.206 178 Q C 2.155 178.159 176.000 0.006 0.000 0.976 178 Q CA 0.976 56.777 55.803 -0.003 0.000 0.875 178 Q CB -0.258 28.494 28.738 0.023 0.000 0.927 178 Q HN 0.681 nan 8.270 nan 0.000 0.450 179 Q N 0.132 119.932 119.800 -0.001 0.000 2.369 179 Q HA -0.002 4.338 4.340 0.001 0.000 0.206 179 Q C 0.682 176.689 176.000 0.012 0.000 0.963 179 Q CA 0.728 56.534 55.803 0.006 0.000 0.894 179 Q CB 0.226 28.968 28.738 0.007 0.000 0.965 179 Q HN 0.412 nan 8.270 nan 0.000 0.475 180 N N -0.603 118.108 118.700 0.019 0.000 2.328 180 N HA 0.120 4.860 4.740 0.001 0.000 0.247 180 N C 0.351 175.885 175.510 0.039 0.000 1.165 180 N CA 0.549 53.618 53.050 0.031 0.000 0.873 180 N CB 1.363 39.876 38.487 0.044 0.000 1.125 180 N HN 0.240 nan 8.380 nan 0.000 0.513 181 G N 1.049 109.870 108.800 0.034 0.000 2.168 181 G HA2 -0.246 3.714 3.960 0.001 0.000 0.257 181 G HA3 -0.246 3.714 3.960 0.001 0.000 0.257 181 G C 0.020 174.956 174.900 0.060 0.000 0.997 181 G CA 0.001 45.128 45.100 0.044 0.000 0.708 181 G HN 0.281 nan 8.290 nan 0.000 0.520 182 I N 0.874 121.478 120.570 0.057 0.000 2.336 182 I HA 0.351 4.522 4.170 0.001 0.000 0.292 182 I C 0.768 176.922 176.117 0.063 0.000 0.991 182 I CA -1.042 60.301 61.300 0.073 0.000 1.227 182 I CB 1.578 39.623 38.000 0.074 0.000 1.366 182 I HN -0.152 nan 8.210 nan 0.000 0.466 183 V N 9.382 129.361 119.914 0.108 0.000 2.427 183 V HA 0.188 4.309 4.120 0.001 0.000 0.268 183 V C -1.898 174.253 176.094 0.095 0.000 1.046 183 V CA -1.152 61.201 62.300 0.088 0.000 0.970 183 V CB 1.073 32.950 31.823 0.090 0.000 1.001 183 V HN 0.574 nan 8.190 nan 0.000 0.476 184 P HA 0.370 nan 4.420 nan 0.000 0.292 184 P C -0.642 176.720 177.300 0.103 0.000 1.287 184 P CA -0.335 62.746 63.100 -0.032 0.000 0.800 184 P CB 1.322 32.752 31.700 -0.449 0.000 0.945 185 I N 3.814 124.547 120.570 0.272 0.000 2.312 185 I HA 0.147 4.317 4.170 0.001 0.000 0.291 185 I C 0.326 176.600 176.117 0.263 0.000 1.031 185 I CA -0.906 60.510 61.300 0.192 0.000 1.293 185 I CB 1.479 39.595 38.000 0.193 0.000 1.403 185 I HN 0.026 nan 8.210 nan 0.000 0.484 186 V N 6.914 126.913 119.914 0.142 0.000 2.389 186 V HA 0.123 4.243 4.120 0.001 0.000 0.264 186 V C 0.418 176.540 176.094 0.047 0.000 1.049 186 V CA -0.301 62.069 62.300 0.117 0.000 0.932 186 V CB 0.855 32.666 31.823 -0.019 0.000 1.011 186 V HN 0.702 nan 8.190 nan 0.000 0.475 187 E N 8.312 128.556 120.200 0.073 0.000 2.173 187 E HA 0.334 4.685 4.350 0.001 0.000 0.249 187 E C -2.506 174.118 176.600 0.040 0.000 0.923 187 E CA -1.919 54.508 56.400 0.045 0.000 0.754 187 E CB 1.613 31.347 29.700 0.056 0.000 1.177 187 E HN 0.459 nan 8.360 nan 0.000 0.430 188 P HA 0.163 nan 4.420 nan 0.000 0.213 188 P C -0.823 176.482 177.300 0.009 0.000 1.861 188 P CA -0.325 62.776 63.100 0.002 0.000 1.076 188 P CB 0.017 31.697 31.700 -0.034 0.000 1.867 189 E N 3.409 123.621 120.200 0.021 0.000 2.265 189 E HA 0.163 4.514 4.350 0.001 0.000 0.272 189 E C -0.595 176.013 176.600 0.014 0.000 1.067 189 E CA -0.475 55.941 56.400 0.025 0.000 0.900 189 E CB 0.247 29.966 29.700 0.032 0.000 1.017 189 E HN 0.351 nan 8.360 nan 0.000 0.431 190 I N 6.492 127.069 120.570 0.011 0.000 2.301 190 I HA 0.113 4.284 4.170 0.001 0.000 0.292 190 I C 0.290 176.405 176.117 -0.003 0.000 1.046 190 I CA -0.589 60.706 61.300 -0.008 0.000 1.282 190 I CB 0.598 38.583 38.000 -0.024 0.000 1.409 190 I HN 0.508 nan 8.210 nan 0.000 0.484 191 L N 8.841 130.063 121.223 -0.001 0.000 2.483 191 L HA 0.090 4.431 4.340 0.001 0.000 0.276 191 L C -1.064 175.807 176.870 0.001 0.000 1.213 191 L CA -0.923 53.921 54.840 0.007 0.000 0.843 191 L CB 0.237 42.308 42.059 0.020 0.000 1.107 191 L HN 0.469 nan 8.230 nan 0.000 0.487 192 P HA 0.036 nan 4.420 nan 0.000 0.255 192 P C -0.356 176.826 177.300 -0.197 0.000 1.248 192 P CA -0.074 62.911 63.100 -0.193 0.000 0.807 192 P CB 0.118 31.490 31.700 -0.547 0.000 1.150 193 D N 0.879 121.268 120.400 -0.019 0.000 2.493 193 D HA 0.391 5.032 4.640 0.001 0.000 0.240 193 D C 1.237 177.609 176.300 0.121 0.000 1.142 193 D CA 1.670 55.711 54.000 0.069 0.000 0.872 193 D CB 0.039 40.891 40.800 0.088 0.000 1.173 193 D HN 0.228 nan 8.370 nan 0.000 0.467 194 G N 1.889 110.719 108.800 0.050 0.000 2.381 194 G HA2 0.023 3.984 3.960 0.001 0.000 0.672 194 G HA3 0.023 3.984 3.960 0.001 0.000 0.672 194 G C -0.600 174.219 174.900 -0.134 0.000 1.324 194 G CA -0.315 44.810 45.100 0.042 0.000 0.975 194 G HN 0.533 nan 8.290 nan 0.000 0.593 195 D N -0.687 119.665 120.400 -0.080 0.000 2.424 195 D HA 0.076 4.717 4.640 0.001 0.000 0.220 195 D C 0.918 177.146 176.300 -0.119 0.000 1.150 195 D CA 0.105 54.037 54.000 -0.114 0.000 0.831 195 D CB -0.680 40.100 40.800 -0.033 0.000 0.981 195 D HN 0.838 nan 8.370 nan 0.000 0.500 196 H N 0.188 119.262 119.070 0.007 0.000 2.757 196 H HA 0.266 4.822 4.556 0.001 0.000 0.370 196 H C -0.039 175.304 175.328 0.024 0.000 1.172 196 H CA -0.153 55.899 56.048 0.007 0.000 1.426 196 H CB 0.651 30.410 29.762 -0.006 0.000 1.438 196 H HN 0.049 nan 8.280 nan 0.000 0.612 197 D N 1.063 121.547 120.400 0.141 0.000 2.511 197 D HA 0.001 4.641 4.640 0.001 0.000 0.276 197 D C 1.374 177.708 176.300 0.056 0.000 1.220 197 D CA -0.884 53.190 54.000 0.124 0.000 1.077 197 D CB 0.718 41.623 40.800 0.176 0.000 1.126 197 D HN 0.442 nan 8.370 nan 0.000 0.583 198 L N -0.177 120.941 121.223 -0.174 0.000 2.017 198 L HA -0.104 4.237 4.340 0.001 0.000 0.208 198 L C 2.115 178.914 176.870 -0.119 0.000 1.073 198 L CA 1.898 56.525 54.840 -0.356 0.000 0.745 198 L CB -0.618 40.880 42.059 -0.935 0.000 0.894 198 L HN 0.388 nan 8.230 nan 0.000 0.432 199 K N -0.970 119.403 120.400 -0.045 0.000 2.063 199 K HA -0.248 4.073 4.320 0.001 0.000 0.208 199 K C 2.287 178.921 176.600 0.056 0.000 1.048 199 K CA 1.609 57.906 56.287 0.018 0.000 0.928 199 K CB -0.244 32.276 32.500 0.035 0.000 0.713 199 K HN 0.139 nan 8.250 nan 0.000 0.442 200 R N 1.239 121.773 120.500 0.057 0.000 2.081 200 R HA -0.123 4.217 4.340 0.001 0.000 0.235 200 R C 2.324 178.657 176.300 0.054 0.000 1.131 200 R CA 1.635 57.771 56.100 0.060 0.000 0.960 200 R CB -1.094 29.245 30.300 0.066 0.000 0.856 200 R HN 0.343 nan 8.270 nan 0.000 0.436 201 C N 0.256 119.580 119.300 0.040 0.000 2.425 201 C HA -0.044 4.416 4.460 0.001 0.000 0.277 201 C C 2.637 177.635 174.990 0.014 0.000 1.280 201 C CA 1.251 60.263 59.018 -0.011 0.000 1.744 201 C CB -0.903 26.860 27.740 0.038 0.000 1.989 201 C HN 0.662 nan 8.230 nan 0.000 0.491 202 Q N -1.452 118.367 119.800 0.032 0.000 2.084 202 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 202 Q C 2.052 178.090 176.000 0.064 0.000 0.978 202 Q CA 2.033 57.858 55.803 0.037 0.000 0.844 202 Q CB -0.450 28.308 28.738 0.033 0.000 0.898 202 Q HN 0.874 nan 8.270 nan 0.000 0.426 203 Y N 0.279 120.568 120.300 -0.018 0.000 2.114 203 Y HA -0.263 4.288 4.550 0.001 0.000 0.284 203 Y C 2.049 177.938 175.900 -0.018 0.000 1.143 203 Y CA 1.787 59.880 58.100 -0.012 0.000 1.135 203 Y CB -0.358 38.096 38.460 -0.011 0.000 0.980 203 Y HN -0.076 nan 8.280 nan 0.000 0.499 204 V N -0.474 119.498 119.914 0.097 0.000 2.343 204 V HA -0.338 3.782 4.120 0.001 0.000 0.247 204 V C 2.261 178.315 176.094 -0.066 0.000 1.051 204 V CA 2.432 64.729 62.300 -0.005 0.000 1.036 204 V CB -1.180 30.640 31.823 -0.004 0.000 0.654 204 V HN 0.496 nan 8.190 nan 0.000 0.451 205 T N -0.459 114.070 114.554 -0.042 0.000 2.720 205 T HA -0.227 4.123 4.350 0.001 0.000 0.268 205 T C 1.813 176.485 174.700 -0.047 0.000 1.037 205 T CA 1.768 63.849 62.100 -0.031 0.000 1.144 205 T CB -0.244 68.621 68.868 -0.004 0.000 0.864 205 T HN 0.597 nan 8.240 nan 0.000 0.444 206 E N 0.445 120.597 120.200 -0.081 0.000 2.072 206 E HA -0.111 4.239 4.350 0.001 0.000 0.191 206 E C 2.397 178.922 176.600 -0.124 0.000 0.985 206 E CA 0.741 57.084 56.400 -0.094 0.000 0.801 206 E CB 0.060 29.687 29.700 -0.122 0.000 0.750 206 E HN 0.222 nan 8.360 nan 0.000 0.452 207 K N 0.431 120.707 120.400 -0.206 0.000 2.103 207 K HA -0.059 4.262 4.320 0.001 0.000 0.204 207 K C 2.202 178.750 176.600 -0.087 0.000 1.052 207 K CA 0.591 56.772 56.287 -0.177 0.000 0.945 207 K CB -0.545 31.811 32.500 -0.241 0.000 0.722 207 K HN 0.054 nan 8.250 nan 0.000 0.443 208 V N 1.967 121.838 119.914 -0.071 0.000 2.307 208 V HA -0.190 3.930 4.120 0.001 0.000 0.245 208 V C 2.424 178.500 176.094 -0.030 0.000 1.045 208 V CA 1.421 63.695 62.300 -0.044 0.000 1.024 208 V CB -0.435 31.366 31.823 -0.037 0.000 0.651 208 V HN 0.175 nan 8.190 nan 0.000 0.449 209 L N -0.012 121.207 121.223 -0.007 0.000 2.141 209 L HA -0.116 4.225 4.340 0.001 0.000 0.209 209 L C 2.685 179.623 176.870 0.114 0.000 1.094 209 L CA 1.327 56.200 54.840 0.055 0.000 0.763 209 L CB -0.784 41.330 42.059 0.092 0.000 0.908 209 L HN 0.369 nan 8.230 nan 0.000 0.437 210 A N 0.184 123.037 122.820 0.055 0.000 1.930 210 A HA -0.123 4.198 4.320 0.001 0.000 0.217 210 A C 2.542 180.154 177.584 0.046 0.000 1.175 210 A CA 1.626 53.700 52.037 0.063 0.000 0.627 210 A CB -0.521 18.484 19.000 0.008 0.000 0.815 210 A HN 0.387 nan 8.150 nan 0.000 0.443 211 A N -0.568 122.253 122.820 0.001 0.000 1.898 211 A HA 0.053 4.374 4.320 0.001 0.000 0.216 211 A C 2.217 179.769 177.584 -0.053 0.000 1.181 211 A CA 1.620 53.646 52.037 -0.019 0.000 0.620 211 A CB -0.895 18.088 19.000 -0.029 0.000 0.819 211 A HN 0.349 nan 8.150 nan 0.000 0.442 212 V N -1.361 118.491 119.914 -0.103 0.000 2.287 212 V HA -0.297 3.823 4.120 0.001 0.000 0.248 212 V C 2.380 178.270 176.094 -0.339 0.000 1.053 212 V CA 2.107 64.260 62.300 -0.245 0.000 1.027 212 V CB -1.064 30.551 31.823 -0.345 0.000 0.646 212 V HN 0.666 nan 8.190 nan 0.000 0.447 213 Y N 0.194 120.471 120.300 -0.037 0.000 2.352 213 Y HA -0.146 4.404 4.550 0.001 0.000 0.292 213 Y C 2.408 178.298 175.900 -0.016 0.000 1.136 213 Y CA 1.627 59.710 58.100 -0.029 0.000 1.227 213 Y CB -0.310 38.137 38.460 -0.023 0.000 0.991 213 Y HN 0.166 nan 8.280 nan 0.000 0.545 214 K N 0.808 121.255 120.400 0.079 0.000 2.057 214 K HA -0.080 4.241 4.320 0.001 0.000 0.206 214 K C 2.145 178.760 176.600 0.025 0.000 1.050 214 K CA 1.394 57.711 56.287 0.051 0.000 0.935 214 K CB -0.593 31.927 32.500 0.033 0.000 0.715 214 K HN 0.151 nan 8.250 nan 0.000 0.439 215 A N 0.761 123.576 122.820 -0.009 0.000 1.898 215 A HA -0.067 4.254 4.320 0.001 0.000 0.216 215 A C 2.224 179.812 177.584 0.006 0.000 1.181 215 A CA 1.512 53.552 52.037 0.004 0.000 0.620 215 A CB -0.697 18.254 19.000 -0.081 0.000 0.819 215 A HN 0.315 nan 8.150 nan 0.000 0.442 216 L N -0.586 120.594 121.223 -0.072 0.000 2.083 216 L HA -0.173 4.168 4.340 0.001 0.000 0.209 216 L C 2.923 179.808 176.870 0.025 0.000 1.083 216 L CA 1.551 56.358 54.840 -0.055 0.000 0.752 216 L CB -0.490 41.516 42.059 -0.088 0.000 0.899 216 L HN 0.531 nan 8.230 nan 0.000 0.433 217 S N -0.228 115.497 115.700 0.043 0.000 2.355 217 S HA -0.192 4.279 4.470 0.001 0.000 0.222 217 S C 1.629 176.202 174.600 -0.046 0.000 1.031 217 S CA 1.494 59.719 58.200 0.042 0.000 0.993 217 S CB -0.173 63.063 63.200 0.060 0.000 0.859 217 S HN 0.388 nan 8.310 nan 0.000 0.453 218 D N 0.539 120.906 120.400 -0.055 0.000 2.182 218 D HA -0.078 4.563 4.640 0.001 0.000 0.201 218 D C 1.331 177.350 176.300 -0.468 0.000 0.986 218 D CA 1.091 54.982 54.000 -0.181 0.000 0.847 218 D CB -0.468 40.286 40.800 -0.077 0.000 0.942 218 D HN 0.624 nan 8.370 nan 0.000 0.467 219 H N -0.093 118.770 119.070 -0.345 0.000 2.524 219 H HA 0.031 4.588 4.556 0.001 0.000 0.280 219 H C -0.026 175.143 175.328 -0.264 0.000 1.018 219 H CA 0.159 56.008 56.048 -0.333 0.000 1.165 219 H CB 0.123 29.790 29.762 -0.157 0.000 1.411 219 H HN 0.292 nan 8.280 nan 0.000 0.569 220 H N -0.673 118.454 119.070 0.095 0.000 2.770 220 H HA -0.149 4.407 4.556 0.001 0.000 0.309 220 H C 0.168 175.552 175.328 0.092 0.000 1.206 220 H CA 0.326 56.421 56.048 0.079 0.000 1.147 220 H CB -2.144 27.651 29.762 0.055 0.000 1.422 220 H HN 0.286 nan 8.280 nan 0.000 0.420 221 I N 0.599 121.258 120.570 0.149 0.000 2.519 221 I HA -0.009 4.162 4.170 0.001 0.000 0.287 221 I C 1.096 177.323 176.117 0.184 0.000 1.047 221 I CA -0.518 60.858 61.300 0.126 0.000 1.381 221 I CB 0.168 38.193 38.000 0.042 0.000 1.417 221 I HN 0.141 nan 8.210 nan 0.000 0.540 222 Y N 6.356 126.681 120.300 0.042 0.000 2.650 222 Y HA 0.262 4.813 4.550 0.001 0.000 0.343 222 Y C 0.865 176.791 175.900 0.043 0.000 1.078 222 Y CA -0.297 57.830 58.100 0.045 0.000 1.356 222 Y CB 0.347 38.828 38.460 0.035 0.000 1.204 222 Y HN 0.502 nan 8.280 nan 0.000 0.508 223 L N 2.841 123.982 121.223 -0.136 0.000 2.081 223 L HA -0.251 4.090 4.340 0.001 0.000 0.212 223 L C 1.640 178.320 176.870 -0.317 0.000 1.080 223 L CA 1.695 56.448 54.840 -0.146 0.000 0.754 223 L CB -0.235 41.804 42.059 -0.034 0.000 0.893 223 L HN 0.505 nan 8.230 nan 0.000 0.433 224 E N 0.202 120.018 120.200 -0.641 0.000 2.265 224 E HA -0.117 4.234 4.350 0.001 0.000 0.196 224 E C 1.677 178.013 176.600 -0.441 0.000 0.996 224 E CA 1.025 57.099 56.400 -0.544 0.000 0.832 224 E CB -0.217 29.132 29.700 -0.584 0.000 0.756 224 E HN 0.454 nan 8.360 nan 0.000 0.491 225 G N 0.571 109.060 108.800 -0.519 0.000 3.702 225 G HA2 0.169 4.129 3.960 0.001 0.000 0.288 225 G HA3 0.169 4.129 3.960 0.001 0.000 0.288 225 G C -0.126 174.741 174.900 -0.054 0.000 1.193 225 G CA 0.212 45.264 45.100 -0.079 0.000 0.952 225 G HN 0.201 nan 8.290 nan 0.000 0.544 226 T N -2.286 112.201 114.554 -0.112 0.000 2.864 226 T HA 0.760 5.110 4.350 0.001 0.000 0.299 226 T C -0.959 173.682 174.700 -0.098 0.000 1.166 226 T CA -0.819 61.236 62.100 -0.075 0.000 1.007 226 T CB 2.229 71.065 68.868 -0.053 0.000 1.219 226 T HN -0.032 nan 8.240 nan 0.000 0.506 227 L N 0.961 122.137 121.223 -0.080 0.000 2.371 227 L HA 0.741 5.082 4.340 0.001 0.000 0.262 227 L C -1.383 175.435 176.870 -0.087 0.000 1.006 227 L CA -1.326 53.442 54.840 -0.119 0.000 0.818 227 L CB 2.238 44.202 42.059 -0.157 0.000 1.354 227 L HN 0.670 nan 8.230 nan 0.000 0.415 228 L N 2.397 123.536 121.223 -0.141 0.000 2.322 228 L HA 0.470 4.810 4.340 0.001 0.000 0.281 228 L C -0.528 176.227 176.870 -0.191 0.000 1.014 228 L CA -0.098 54.664 54.840 -0.130 0.000 0.815 228 L CB 1.357 43.340 42.059 -0.127 0.000 1.247 228 L HN 0.541 nan 8.230 nan 0.000 0.421 229 K N 7.172 127.503 120.400 -0.115 0.000 2.562 229 K HA 0.524 4.845 4.320 0.001 0.000 0.206 229 K C -2.774 173.797 176.600 -0.049 0.000 1.033 229 K CA -1.569 54.660 56.287 -0.097 0.000 1.029 229 K CB 0.943 33.434 32.500 -0.015 0.000 1.393 229 K HN 0.435 nan 8.250 nan 0.000 0.539 230 P HA 0.182 nan 4.420 nan 0.000 0.288 230 P C -1.196 176.199 177.300 0.158 0.000 1.297 230 P CA -0.710 62.401 63.100 0.019 0.000 0.864 230 P CB 0.973 32.664 31.700 -0.016 0.000 1.237 231 N N 0.751 119.538 118.700 0.145 0.000 2.513 231 N HA 0.170 4.910 4.740 0.001 0.000 0.274 231 N C 0.182 175.820 175.510 0.214 0.000 1.189 231 N CA -0.297 52.851 53.050 0.164 0.000 0.975 231 N CB 0.467 39.003 38.487 0.082 0.000 1.157 231 N HN 0.390 nan 8.380 nan 0.000 0.465 232 M N 0.514 120.205 119.600 0.151 0.000 2.202 232 M HA 0.118 4.599 4.480 0.001 0.000 0.316 232 M C -0.097 176.211 176.300 0.013 0.000 1.138 232 M CA -0.607 54.697 55.300 0.008 0.000 1.151 232 M CB 0.921 33.432 32.600 -0.148 0.000 1.422 232 M HN 0.234 nan 8.290 nan 0.000 0.471 233 V N 1.675 121.578 119.914 -0.017 0.000 2.368 233 V HA 0.343 4.464 4.120 0.001 0.000 0.266 233 V C 0.284 176.342 176.094 -0.061 0.000 1.045 233 V CA -0.200 62.087 62.300 -0.022 0.000 0.899 233 V CB 0.178 31.989 31.823 -0.019 0.000 1.006 233 V HN 0.996 nan 8.190 nan 0.000 0.470 234 T N 4.123 118.646 114.554 -0.052 0.000 2.841 234 T HA 0.667 5.017 4.350 0.001 0.000 0.296 234 T C -3.058 171.600 174.700 -0.071 0.000 1.166 234 T CA -2.031 60.020 62.100 -0.082 0.000 1.007 234 T CB 2.682 71.527 68.868 -0.038 0.000 1.253 234 T HN 0.376 nan 8.240 nan 0.000 0.511 235 P HA 0.357 nan 4.420 nan 0.000 0.274 235 P C 0.522 177.712 177.300 -0.184 0.000 1.256 235 P CA -0.077 62.977 63.100 -0.077 0.000 0.795 235 P CB 0.228 31.974 31.700 0.076 0.000 1.038 236 G N -0.120 108.334 108.800 -0.577 0.000 2.636 236 G HA2 -0.010 3.950 3.960 0.001 0.000 0.246 236 G HA3 -0.010 3.950 3.960 0.001 0.000 0.246 236 G C 0.944 175.678 174.900 -0.276 0.000 1.216 236 G CA -0.128 44.510 45.100 -0.771 0.000 0.854 236 G HN 0.562 nan 8.290 nan 0.000 0.572 237 H N 1.253 120.241 119.070 -0.137 0.000 2.421 237 H HA -0.088 4.468 4.556 0.001 0.000 0.298 237 H C 2.579 177.865 175.328 -0.070 0.000 1.087 237 H CA 1.452 57.458 56.048 -0.069 0.000 1.330 237 H CB -0.167 29.573 29.762 -0.036 0.000 1.388 237 H HN 0.488 nan 8.280 nan 0.000 0.526 238 A N 0.066 122.904 122.820 0.029 0.000 2.251 238 A HA 0.056 4.377 4.320 0.001 0.000 0.209 238 A C 1.129 178.696 177.584 -0.028 0.000 1.187 238 A CA -0.201 51.836 52.037 -0.001 0.000 0.823 238 A CB -0.489 18.508 19.000 -0.005 0.000 0.846 238 A HN 0.376 nan 8.150 nan 0.000 0.486 239 C N 1.546 120.814 119.300 -0.054 0.000 2.648 239 C HA 0.311 4.772 4.460 0.001 0.000 0.419 239 C C 2.352 177.335 174.990 -0.012 0.000 1.352 239 C CA 0.723 59.720 59.018 -0.035 0.000 1.816 239 C CB -0.270 27.454 27.740 -0.027 0.000 2.598 239 C HN 0.676 nan 8.230 nan 0.000 0.598 240 T N 1.780 116.323 114.554 -0.019 0.000 3.043 240 T HA -0.045 4.306 4.350 0.001 0.000 0.263 240 T C 0.731 175.395 174.700 -0.061 0.000 1.094 240 T CA 0.654 62.734 62.100 -0.033 0.000 1.127 240 T CB -0.140 68.709 68.868 -0.032 0.000 0.905 240 T HN 0.850 nan 8.240 nan 0.000 0.490 241 Q N 1.400 121.155 119.800 -0.075 0.000 2.288 241 Q HA 0.327 4.668 4.340 0.001 0.000 0.258 241 Q C -0.747 175.099 176.000 -0.257 0.000 0.957 241 Q CA -0.643 55.038 55.803 -0.203 0.000 0.919 241 Q CB 0.646 29.215 28.738 -0.282 0.000 1.185 241 Q HN 0.083 nan 8.270 nan 0.000 0.408 242 K N 3.521 123.748 120.400 -0.287 0.000 2.183 242 K HA 0.269 4.589 4.320 0.001 0.000 0.274 242 K C -1.831 174.556 176.600 -0.356 0.000 1.009 242 K CA -0.076 56.087 56.287 -0.205 0.000 0.888 242 K CB 0.588 33.002 32.500 -0.143 0.000 1.078 242 K HN 0.469 nan 8.250 nan 0.000 0.459 243 Y N 0.843 121.091 120.300 -0.086 0.000 2.496 243 Y HA 0.327 4.878 4.550 0.001 0.000 0.331 243 Y C 0.778 176.588 175.900 -0.150 0.000 1.140 243 Y CA -0.560 57.487 58.100 -0.088 0.000 1.166 243 Y CB 1.697 40.122 38.460 -0.060 0.000 1.249 243 Y HN 0.703 nan 8.280 nan 0.000 0.479 244 S N 0.016 115.736 115.700 0.032 0.000 2.645 244 S HA 0.124 4.595 4.470 0.001 0.000 0.266 244 S C 0.629 175.174 174.600 -0.092 0.000 1.258 244 S CA -0.551 57.597 58.200 -0.087 0.000 0.990 244 S CB 0.522 63.717 63.200 -0.008 0.000 0.967 244 S HN 0.744 nan 8.310 nan 0.000 0.556 245 H N 0.664 119.765 119.070 0.052 0.000 2.457 245 H HA 0.014 4.570 4.556 0.001 0.000 0.294 245 H C 1.654 177.002 175.328 0.033 0.000 1.064 245 H CA 1.628 57.699 56.048 0.037 0.000 1.330 245 H CB -0.203 29.580 29.762 0.034 0.000 1.395 245 H HN 0.689 nan 8.280 nan 0.000 0.541 246 E N 0.993 121.276 120.200 0.138 0.000 2.106 246 E HA -0.106 4.244 4.350 0.001 0.000 0.192 246 E C 2.176 178.819 176.600 0.071 0.000 0.984 246 E CA 0.765 57.221 56.400 0.093 0.000 0.806 246 E CB -0.028 29.718 29.700 0.077 0.000 0.750 246 E HN 0.581 nan 8.360 nan 0.000 0.458 247 E N 0.066 120.309 120.200 0.072 0.000 2.072 247 E HA -0.095 4.256 4.350 0.001 0.000 0.191 247 E C 2.079 178.687 176.600 0.013 0.000 0.985 247 E CA 0.690 57.127 56.400 0.062 0.000 0.801 247 E CB -0.100 29.678 29.700 0.130 0.000 0.750 247 E HN 0.244 nan 8.360 nan 0.000 0.452 248 I N 1.147 121.724 120.570 0.012 0.000 2.226 248 I HA -0.275 3.896 4.170 0.001 0.000 0.245 248 I C 2.512 178.618 176.117 -0.018 0.000 1.100 248 I CA 0.931 62.216 61.300 -0.024 0.000 1.374 248 I CB -0.257 37.747 38.000 0.006 0.000 1.057 248 I HN 0.099 nan 8.210 nan 0.000 0.413 249 A N 0.210 123.039 122.820 0.015 0.000 1.898 249 A HA -0.253 4.067 4.320 0.001 0.000 0.216 249 A C 2.256 179.857 177.584 0.029 0.000 1.181 249 A CA 1.786 53.830 52.037 0.012 0.000 0.620 249 A CB -0.547 18.477 19.000 0.039 0.000 0.819 249 A HN 0.366 nan 8.150 nan 0.000 0.442 250 M N 0.220 119.841 119.600 0.036 0.000 2.086 250 M HA 0.002 4.483 4.480 0.001 0.000 0.261 250 M C 2.154 178.476 176.300 0.037 0.000 1.067 250 M CA 1.783 57.108 55.300 0.043 0.000 1.116 250 M CB -0.594 32.031 32.600 0.042 0.000 1.348 250 M HN 0.361 nan 8.290 nan 0.000 0.407 251 A N -1.273 121.555 122.820 0.013 0.000 1.902 251 A HA -0.137 4.184 4.320 0.001 0.000 0.217 251 A C 2.191 179.786 177.584 0.019 0.000 1.181 251 A CA 2.260 54.299 52.037 0.003 0.000 0.623 251 A CB -1.359 17.614 19.000 -0.045 0.000 0.818 251 A HN 0.565 nan 8.150 nan 0.000 0.443 252 T N -0.392 114.169 114.554 0.012 0.000 2.668 252 T HA -0.111 4.239 4.350 0.001 0.000 0.262 252 T C 1.889 176.647 174.700 0.096 0.000 1.045 252 T CA 1.646 63.766 62.100 0.033 0.000 1.152 252 T CB -0.489 68.350 68.868 -0.048 0.000 0.864 252 T HN 0.127 nan 8.240 nan 0.000 0.419 253 V N 1.601 121.582 119.914 0.111 0.000 2.407 253 V HA -0.185 3.936 4.120 0.001 0.000 0.248 253 V C 2.760 178.958 176.094 0.173 0.000 1.055 253 V CA 1.927 64.337 62.300 0.183 0.000 1.049 253 V CB -1.086 30.840 31.823 0.172 0.000 0.662 253 V HN 0.555 nan 8.190 nan 0.000 0.455 254 T N 0.247 114.868 114.554 0.112 0.000 2.737 254 T HA -0.125 4.226 4.350 0.001 0.000 0.265 254 T C 2.093 176.848 174.700 0.093 0.000 1.038 254 T CA 1.550 63.707 62.100 0.096 0.000 1.144 254 T CB -0.385 68.522 68.868 0.065 0.000 0.866 254 T HN 0.574 nan 8.240 nan 0.000 0.434 255 A N 1.338 124.203 122.820 0.074 0.000 1.883 255 A HA -0.029 4.291 4.320 0.001 0.000 0.217 255 A C 2.302 179.920 177.584 0.057 0.000 1.186 255 A CA 1.308 53.376 52.037 0.052 0.000 0.624 255 A CB -0.890 18.133 19.000 0.038 0.000 0.822 255 A HN 0.478 nan 8.150 nan 0.000 0.444 256 L N -1.287 119.977 121.223 0.069 0.000 2.017 256 L HA -0.192 4.149 4.340 0.001 0.000 0.208 256 L C 2.840 179.832 176.870 0.204 0.000 1.073 256 L CA 1.620 56.461 54.840 0.001 0.000 0.745 256 L CB -0.547 41.408 42.059 -0.173 0.000 0.894 256 L HN 0.337 nan 8.230 nan 0.000 0.432 257 R N -0.002 120.705 120.500 0.345 0.000 2.127 257 R HA -0.140 4.200 4.340 0.001 0.000 0.238 257 R C 2.233 178.634 176.300 0.168 0.000 1.134 257 R CA 1.210 57.503 56.100 0.323 0.000 0.975 257 R CB -0.209 30.209 30.300 0.196 0.000 0.865 257 R HN 0.365 nan 8.270 nan 0.000 0.447 258 R N -0.628 119.938 120.500 0.110 0.000 2.297 258 R HA 0.011 4.352 4.340 0.001 0.000 0.197 258 R C 1.436 177.760 176.300 0.040 0.000 0.943 258 R CA 1.400 57.535 56.100 0.060 0.000 1.038 258 R CB 0.422 30.747 30.300 0.041 0.000 0.957 258 R HN 0.336 nan 8.270 nan 0.000 0.484 259 T N -4.607 109.971 114.554 0.041 0.000 3.048 259 T HA 0.169 4.520 4.350 0.001 0.000 0.254 259 T C 0.475 175.115 174.700 -0.099 0.000 0.942 259 T CA -0.289 61.815 62.100 0.007 0.000 0.931 259 T CB 0.316 69.203 68.868 0.031 0.000 1.220 259 T HN -0.175 nan 8.240 nan 0.000 0.503 260 V N 4.362 124.202 119.914 -0.124 0.000 2.385 260 V HA 0.419 4.539 4.120 0.001 0.000 0.269 260 V C -2.538 173.515 176.094 -0.069 0.000 1.043 260 V CA -2.049 60.026 62.300 -0.376 0.000 0.906 260 V CB 0.737 32.255 31.823 -0.508 0.000 0.995 260 V HN 0.230 nan 8.190 nan 0.000 0.467 261 P HA 0.107 nan 4.420 nan 0.000 0.265 261 P C -1.719 175.657 177.300 0.127 0.000 1.193 261 P CA -1.116 61.941 63.100 -0.070 0.000 0.765 261 P CB 0.267 31.880 31.700 -0.145 0.000 0.823 262 P HA -0.201 nan 4.420 nan 0.000 0.221 262 P C 0.936 178.257 177.300 0.036 0.000 1.145 262 P CA 1.308 64.377 63.100 -0.051 0.000 0.795 262 P CB -0.211 31.372 31.700 -0.195 0.000 0.775 263 A N 0.135 122.966 122.820 0.018 0.000 2.070 263 A HA -0.024 4.297 4.320 0.001 0.000 0.220 263 A C 1.308 178.886 177.584 -0.011 0.000 1.159 263 A CA 0.578 52.611 52.037 -0.008 0.000 0.656 263 A CB -1.216 17.767 19.000 -0.028 0.000 0.800 263 A HN 0.099 nan 8.150 nan 0.000 0.453 264 V N 1.342 121.284 119.914 0.046 0.000 2.493 264 V HA -0.012 4.108 4.120 0.001 0.000 0.292 264 V C 1.668 177.776 176.094 0.024 0.000 1.016 264 V CA 0.878 63.181 62.300 0.006 0.000 1.097 264 V CB 0.529 32.319 31.823 -0.054 0.000 0.947 264 V HN 0.571 nan 8.190 nan 0.000 0.479 265 T N 3.759 118.243 114.554 -0.117 0.000 2.746 265 T HA 0.072 4.423 4.350 0.001 0.000 0.267 265 T C 0.758 175.359 174.700 -0.165 0.000 1.039 265 T CA 1.472 63.431 62.100 -0.235 0.000 1.142 265 T CB -0.039 68.555 68.868 -0.456 0.000 0.866 265 T HN 0.974 nan 8.240 nan 0.000 0.444 266 G N -0.614 108.088 108.800 -0.162 0.000 2.601 266 G HA2 0.505 4.465 3.960 0.001 0.000 0.291 266 G HA3 0.505 4.465 3.960 0.001 0.000 0.291 266 G C -2.062 172.676 174.900 -0.271 0.000 1.456 266 G CA -0.687 44.312 45.100 -0.167 0.000 0.804 266 G HN 0.080 nan 8.290 nan 0.000 0.499 267 V N 1.185 120.894 119.914 -0.342 0.000 2.378 267 V HA 0.621 4.742 4.120 0.001 0.000 0.288 267 V C 0.158 175.920 176.094 -0.553 0.000 1.016 267 V CA -0.426 61.546 62.300 -0.546 0.000 0.840 267 V CB 1.482 32.818 31.823 -0.810 0.000 0.994 267 V HN 1.070 nan 8.190 nan 0.000 0.431 268 T N 1.888 116.165 114.554 -0.463 0.000 2.947 268 T HA 0.581 4.932 4.350 0.001 0.000 0.337 268 T C -0.445 174.114 174.700 -0.236 0.000 1.139 268 T CA -0.398 61.505 62.100 -0.329 0.000 0.992 268 T CB -0.251 68.463 68.868 -0.256 0.000 1.043 268 T HN 0.130 nan 8.240 nan 0.000 0.498 269 F N 3.347 123.293 119.950 -0.006 0.000 2.563 269 F HA 0.354 4.882 4.527 0.002 0.000 0.363 269 F C 0.805 176.749 175.800 0.240 0.000 1.123 269 F CA -1.154 56.907 58.000 0.103 0.000 1.307 269 F CB 0.247 39.341 39.000 0.156 0.000 1.115 269 F HN 0.556 nan 8.300 nan 0.000 0.592 270 L N 0.490 121.962 121.223 0.414 0.000 2.399 270 L HA 0.579 4.919 4.340 0.001 0.000 0.265 270 L C 0.661 177.728 176.870 0.328 0.000 1.089 270 L CA -0.196 54.853 54.840 0.348 0.000 0.802 270 L CB 1.139 43.318 42.059 0.199 0.000 1.180 270 L HN 0.567 nan 8.230 nan 0.000 0.454 271 S N -1.005 114.787 115.700 0.154 0.000 2.523 271 S HA 0.508 4.979 4.470 0.001 0.000 0.217 271 S C 1.113 175.701 174.600 -0.020 0.000 0.996 271 S CA -0.010 58.151 58.200 -0.063 0.000 0.921 271 S CB -0.572 62.294 63.200 -0.555 0.000 0.829 271 S HN 1.609 nan 8.310 nan 0.000 0.495 272 G N 1.913 110.736 108.800 0.038 0.000 2.611 272 G HA2 -0.243 3.717 3.960 0.001 0.000 0.301 272 G HA3 -0.243 3.717 3.960 0.001 0.000 0.301 272 G C 0.786 175.718 174.900 0.054 0.000 1.233 272 G CA 0.082 45.221 45.100 0.064 0.000 0.993 272 G HN 1.306 nan 8.290 nan 0.000 0.553 273 G N 0.336 109.209 108.800 0.122 0.000 3.233 273 G HA2 0.422 4.382 3.960 0.001 0.000 0.227 273 G HA3 0.422 4.382 3.960 0.001 0.000 0.227 273 G C 0.696 175.599 174.900 0.006 0.000 1.175 273 G CA 0.902 46.032 45.100 0.050 0.000 0.781 273 G HN 0.761 nan 8.290 nan 0.000 0.542 274 Q N 1.053 120.858 119.800 0.008 0.000 2.392 274 Q HA 0.326 4.666 4.340 0.001 0.000 0.262 274 Q C 0.720 176.680 176.000 -0.067 0.000 1.003 274 Q CA -0.191 55.598 55.803 -0.023 0.000 0.888 274 Q CB 0.996 29.705 28.738 -0.048 0.000 1.260 274 Q HN 0.376 nan 8.270 nan 0.000 0.435 275 S N 0.873 116.544 115.700 -0.048 0.000 2.608 275 S HA 0.035 4.505 4.470 0.001 0.000 0.261 275 S C 0.698 175.248 174.600 -0.083 0.000 1.314 275 S CA -0.546 57.623 58.200 -0.051 0.000 0.992 275 S CB 0.857 64.043 63.200 -0.022 0.000 0.935 275 S HN 0.673 nan 8.310 nan 0.000 0.564 276 E N 0.572 120.730 120.200 -0.071 0.000 2.049 276 E HA -0.234 4.117 4.350 0.001 0.000 0.198 276 E C 1.892 178.440 176.600 -0.086 0.000 1.007 276 E CA 1.632 57.979 56.400 -0.089 0.000 0.809 276 E CB -0.227 29.448 29.700 -0.041 0.000 0.749 276 E HN 0.827 nan 8.360 nan 0.000 0.450 277 E N 1.141 121.320 120.200 -0.034 0.000 2.077 277 E HA -0.206 4.145 4.350 0.001 0.000 0.193 277 E C 1.864 178.457 176.600 -0.011 0.000 0.989 277 E CA 1.291 57.693 56.400 0.002 0.000 0.800 277 E CB -0.024 29.701 29.700 0.042 0.000 0.746 277 E HN 0.260 nan 8.360 nan 0.000 0.452 278 E N -0.551 119.642 120.200 -0.013 0.000 2.051 278 E HA -0.220 4.131 4.350 0.001 0.000 0.192 278 E C 1.940 178.519 176.600 -0.035 0.000 0.991 278 E CA 1.099 57.505 56.400 0.010 0.000 0.799 278 E CB -0.237 29.484 29.700 0.036 0.000 0.748 278 E HN 0.334 nan 8.360 nan 0.000 0.449 279 A N 0.394 123.151 122.820 -0.106 0.000 1.940 279 A HA -0.179 4.141 4.320 0.001 0.000 0.219 279 A C 2.347 179.909 177.584 -0.037 0.000 1.176 279 A CA 1.925 53.862 52.037 -0.166 0.000 0.631 279 A CB -0.491 18.190 19.000 -0.532 0.000 0.814 279 A HN 0.250 nan 8.150 nan 0.000 0.446 280 S N -0.288 115.361 115.700 -0.085 0.000 2.371 280 S HA -0.044 4.427 4.470 0.001 0.000 0.224 280 S C 1.806 176.349 174.600 -0.095 0.000 1.029 280 S CA 1.290 59.391 58.200 -0.165 0.000 0.978 280 S CB -0.437 62.489 63.200 -0.456 0.000 0.833 280 S HN 0.547 nan 8.310 nan 0.000 0.466 281 I N 2.199 122.741 120.570 -0.046 0.000 2.226 281 I HA -0.195 3.975 4.170 0.001 0.000 0.245 281 I C 2.063 178.101 176.117 -0.132 0.000 1.100 281 I CA 0.921 62.167 61.300 -0.089 0.000 1.374 281 I CB -0.441 37.342 38.000 -0.361 0.000 1.057 281 I HN 0.252 nan 8.210 nan 0.000 0.413 282 N N 0.789 119.440 118.700 -0.082 0.000 2.188 282 N HA -0.141 4.600 4.740 0.001 0.000 0.184 282 N C 1.842 177.331 175.510 -0.035 0.000 1.018 282 N CA 1.022 54.065 53.050 -0.011 0.000 0.858 282 N CB -0.381 38.119 38.487 0.023 0.000 0.989 282 N HN 0.210 nan 8.380 nan 0.000 0.426 283 L N 1.710 122.929 121.223 -0.006 0.000 2.083 283 L HA -0.103 4.237 4.340 0.001 0.000 0.209 283 L C 1.783 178.678 176.870 0.041 0.000 1.083 283 L CA 1.652 56.505 54.840 0.022 0.000 0.752 283 L CB -0.964 41.172 42.059 0.128 0.000 0.899 283 L HN 0.103 nan 8.230 nan 0.000 0.433 284 N N -0.409 118.317 118.700 0.044 0.000 2.142 284 N HA -0.134 4.606 4.740 0.001 0.000 0.186 284 N C 1.848 177.395 175.510 0.062 0.000 1.023 284 N CA 1.496 54.593 53.050 0.079 0.000 0.852 284 N CB -0.238 38.336 38.487 0.145 0.000 0.998 284 N HN 0.445 nan 8.380 nan 0.000 0.424 285 A N 0.471 123.315 122.820 0.039 0.000 1.933 285 A HA -0.084 4.236 4.320 0.001 0.000 0.218 285 A C 2.270 179.882 177.584 0.047 0.000 1.175 285 A CA 1.130 53.197 52.037 0.049 0.000 0.628 285 A CB -0.816 18.226 19.000 0.069 0.000 0.814 285 A HN 0.425 nan 8.150 nan 0.000 0.444 286 I N 0.020 120.604 120.570 0.024 0.000 2.286 286 I HA -0.242 3.929 4.170 0.001 0.000 0.248 286 I C 1.946 178.118 176.117 0.091 0.000 1.115 286 I CA 1.105 62.423 61.300 0.030 0.000 1.392 286 I CB -0.295 37.667 38.000 -0.064 0.000 1.065 286 I HN 0.352 nan 8.210 nan 0.000 0.418 287 N N 0.445 119.202 118.700 0.096 0.000 2.457 287 N HA -0.076 4.664 4.740 0.001 0.000 0.180 287 N C 1.389 176.949 175.510 0.083 0.000 1.050 287 N CA 0.705 53.819 53.050 0.108 0.000 0.906 287 N CB 0.168 38.721 38.487 0.109 0.000 0.968 287 N HN 0.309 nan 8.380 nan 0.000 0.445 288 K N 0.386 120.828 120.400 0.071 0.000 2.379 288 K HA 0.074 4.394 4.320 0.001 0.000 0.194 288 K C 0.481 177.114 176.600 0.055 0.000 1.031 288 K CA -0.196 56.125 56.287 0.058 0.000 1.037 288 K CB -0.402 32.129 32.500 0.053 0.000 0.824 288 K HN 0.049 nan 8.250 nan 0.000 0.516 289 C N 5.291 124.629 119.300 0.064 0.000 2.523 289 C HA 0.039 4.499 4.460 0.001 0.000 0.406 289 C C -1.505 173.517 174.990 0.052 0.000 1.449 289 C CA -1.213 57.842 59.018 0.061 0.000 1.588 289 C CB -0.128 27.657 27.740 0.075 0.000 2.514 289 C HN 0.250 nan 8.230 nan 0.000 0.606 290 P HA 0.188 nan 4.420 nan 0.000 0.238 290 P C -0.769 176.547 177.300 0.027 0.000 1.714 290 P CA 0.745 63.864 63.100 0.031 0.000 0.908 290 P CB -0.451 31.265 31.700 0.027 0.000 1.893 291 L N -0.009 121.232 121.223 0.030 0.000 2.424 291 L HA 0.417 4.758 4.340 0.001 0.000 0.258 291 L C 0.189 177.059 176.870 -0.001 0.000 0.995 291 L CA -1.391 53.461 54.840 0.020 0.000 0.821 291 L CB 2.761 44.845 42.059 0.041 0.000 1.383 291 L HN -0.051 nan 8.230 nan 0.000 0.410 292 L N 2.533 123.733 121.223 -0.038 0.000 2.462 292 L HA 0.150 4.491 4.340 0.001 0.000 0.272 292 L C -0.489 176.278 176.870 -0.173 0.000 1.166 292 L CA 0.210 54.992 54.840 -0.096 0.000 0.880 292 L CB 0.148 42.137 42.059 -0.117 0.000 1.142 292 L HN 0.565 nan 8.230 nan 0.000 0.473 293 K N 6.962 127.238 120.400 -0.207 0.000 2.527 293 K HA 0.301 4.621 4.320 0.001 0.000 0.240 293 K C -1.861 174.418 176.600 -0.536 0.000 0.989 293 K CA -1.383 54.691 56.287 -0.356 0.000 0.985 293 K CB 1.178 33.711 32.500 0.055 0.000 1.221 293 K HN 0.437 nan 8.250 nan 0.000 0.458 294 P HA -0.092 nan 4.420 nan 0.000 0.242 294 P C -0.851 176.090 177.300 -0.598 0.000 1.197 294 P CA 0.410 63.027 63.100 -0.806 0.000 0.765 294 P CB 0.147 31.319 31.700 -0.881 0.000 0.936 295 W N -0.822 120.448 121.300 -0.050 0.000 3.033 295 W HA 0.677 5.338 4.660 0.001 0.000 0.336 295 W C -0.604 175.876 176.519 -0.066 0.000 1.173 295 W CA -1.783 55.516 57.345 -0.077 0.000 1.185 295 W CB 0.959 30.353 29.460 -0.110 0.000 1.425 295 W HN -0.220 nan 8.180 nan 0.000 0.536 296 A N 2.401 125.333 122.820 0.185 0.000 2.531 296 A HA 0.442 4.763 4.320 0.001 0.000 0.236 296 A C -0.581 177.056 177.584 0.088 0.000 1.062 296 A CA 0.134 52.224 52.037 0.087 0.000 0.760 296 A CB 0.217 19.207 19.000 -0.018 0.000 0.995 296 A HN 0.653 nan 8.150 nan 0.000 0.501 297 L N 3.150 124.444 121.223 0.119 0.000 2.366 297 L HA 0.427 4.768 4.340 0.001 0.000 0.266 297 L C 0.429 177.396 176.870 0.163 0.000 1.010 297 L CA -0.148 54.794 54.840 0.169 0.000 0.879 297 L CB 1.312 43.575 42.059 0.339 0.000 1.228 297 L HN 0.928 nan 8.230 nan 0.000 0.439 298 T N 1.590 116.172 114.554 0.047 0.000 2.573 298 T HA 0.669 5.019 4.350 0.001 0.000 0.259 298 T C -1.136 173.577 174.700 0.021 0.000 0.886 298 T CA -0.343 61.770 62.100 0.022 0.000 1.110 298 T CB 1.151 69.897 68.868 -0.204 0.000 1.421 298 T HN 0.208 nan 8.240 nan 0.000 0.523 299 F N 0.027 119.824 119.950 -0.255 0.000 2.556 299 F HA 0.847 5.375 4.527 0.002 0.000 0.327 299 F C -0.011 175.556 175.800 -0.388 0.000 1.059 299 F CA -1.127 56.540 58.000 -0.554 0.000 0.953 299 F CB 1.743 39.992 39.000 -1.252 0.000 1.227 299 F HN 0.360 nan 8.300 nan 0.000 0.478 300 S N 1.961 117.571 115.700 -0.149 0.000 2.386 300 S HA 0.416 4.887 4.470 0.001 0.000 0.152 300 S C -1.906 172.889 174.600 0.325 0.000 1.511 300 S CA -0.391 57.832 58.200 0.037 0.000 1.246 300 S CB -0.605 62.611 63.200 0.026 0.000 1.338 300 S HN 0.515 nan 8.310 nan 0.000 0.409 301 Y N 0.852 121.335 120.300 0.306 0.000 2.361 301 Y HA 0.683 5.234 4.550 0.002 0.000 0.332 301 Y C 1.191 177.183 175.900 0.154 0.000 1.101 301 Y CA -0.764 57.460 58.100 0.206 0.000 1.137 301 Y CB 1.427 39.986 38.460 0.165 0.000 1.207 301 Y HN 0.466 nan 8.280 nan 0.000 0.463 302 G N 1.987 110.945 108.800 0.262 0.000 2.613 302 G HA2 -0.010 3.951 3.960 0.001 0.000 0.218 302 G HA3 -0.010 3.951 3.960 0.001 0.000 0.218 302 G C 1.483 176.458 174.900 0.125 0.000 1.508 302 G CA 0.058 45.253 45.100 0.159 0.000 0.788 302 G HN 0.558 nan 8.290 nan 0.000 0.603 303 R N 0.669 121.216 120.500 0.078 0.000 2.083 303 R HA -0.019 4.322 4.340 0.001 0.000 0.237 303 R C 2.529 178.843 176.300 0.023 0.000 1.137 303 R CA 1.886 58.013 56.100 0.045 0.000 0.951 303 R CB -0.567 29.740 30.300 0.012 0.000 0.851 303 R HN 0.263 nan 8.270 nan 0.000 0.434 304 A N 0.305 123.099 122.820 -0.044 0.000 2.225 304 A HA -0.050 4.270 4.320 0.001 0.000 0.215 304 A C 1.839 179.429 177.584 0.010 0.000 1.164 304 A CA 0.973 52.934 52.037 -0.126 0.000 0.710 304 A CB -0.143 18.544 19.000 -0.520 0.000 0.780 304 A HN 0.445 nan 8.150 nan 0.000 0.473 305 L N -2.794 118.501 121.223 0.121 0.000 2.717 305 L HA 0.087 4.428 4.340 0.001 0.000 0.239 305 L C 2.260 179.258 176.870 0.213 0.000 1.086 305 L CA 0.338 55.292 54.840 0.189 0.000 0.897 305 L CB 0.162 42.397 42.059 0.294 0.000 1.214 305 L HN 0.367 nan 8.230 nan 0.000 0.508 306 Q N -0.605 119.285 119.800 0.150 0.000 2.402 306 Q HA 0.174 4.515 4.340 0.001 0.000 0.231 306 Q C 2.245 178.339 176.000 0.156 0.000 0.888 306 Q CA 0.639 56.533 55.803 0.153 0.000 0.938 306 Q CB 0.355 29.193 28.738 0.167 0.000 1.086 306 Q HN 0.400 nan 8.270 nan 0.000 0.543 307 A N 1.441 124.324 122.820 0.105 0.000 1.883 307 A HA -0.335 3.985 4.320 0.001 0.000 0.222 307 A C 2.245 179.884 177.584 0.092 0.000 1.339 307 A CA 2.504 54.587 52.037 0.078 0.000 0.692 307 A CB -1.093 17.929 19.000 0.038 0.000 0.845 307 A HN 0.301 nan 8.150 nan 0.000 0.467 308 S N -0.638 115.115 115.700 0.088 0.000 2.382 308 S HA 0.014 4.484 4.470 0.001 0.000 0.228 308 S C 2.269 176.949 174.600 0.133 0.000 1.027 308 S CA 1.254 59.510 58.200 0.092 0.000 0.991 308 S CB -0.528 62.717 63.200 0.075 0.000 0.823 308 S HN 0.885 nan 8.310 nan 0.000 0.469 309 A N 1.279 124.199 122.820 0.167 0.000 1.902 309 A HA -0.047 4.274 4.320 0.001 0.000 0.217 309 A C 2.107 179.870 177.584 0.298 0.000 1.181 309 A CA 1.327 53.489 52.037 0.209 0.000 0.623 309 A CB -0.695 18.416 19.000 0.186 0.000 0.818 309 A HN 0.423 nan 8.150 nan 0.000 0.443 310 L N -0.030 121.373 121.223 0.299 0.000 2.017 310 L HA -0.140 4.200 4.340 0.001 0.000 0.208 310 L C 2.330 179.330 176.870 0.217 0.000 1.073 310 L CA 2.662 57.675 54.840 0.287 0.000 0.745 310 L CB -0.515 41.617 42.059 0.121 0.000 0.894 310 L HN 0.459 nan 8.230 nan 0.000 0.432 311 K N -0.807 119.675 120.400 0.137 0.000 2.026 311 K HA -0.163 4.157 4.320 0.001 0.000 0.208 311 K C 1.996 178.657 176.600 0.102 0.000 1.048 311 K CA 1.349 57.684 56.287 0.081 0.000 0.929 311 K CB -0.270 32.264 32.500 0.056 0.000 0.713 311 K HN 0.439 nan 8.250 nan 0.000 0.439 312 A N 0.579 123.488 122.820 0.148 0.000 1.933 312 A HA -0.192 4.129 4.320 0.001 0.000 0.218 312 A C 1.873 179.592 177.584 0.225 0.000 1.175 312 A CA 1.465 53.595 52.037 0.155 0.000 0.628 312 A CB -0.970 18.124 19.000 0.156 0.000 0.814 312 A HN 0.733 nan 8.150 nan 0.000 0.444 313 W N 0.287 121.638 121.300 0.086 0.000 2.378 313 W HA 0.107 4.768 4.660 0.002 0.000 0.313 313 W C 1.604 178.168 176.519 0.074 0.000 1.197 313 W CA 1.851 59.263 57.345 0.112 0.000 1.304 313 W CB -0.760 28.803 29.460 0.171 0.000 1.148 313 W HN 0.709 nan 8.180 nan 0.000 0.494 314 G N -0.013 108.693 108.800 -0.156 0.000 2.269 314 G HA2 -0.126 3.835 3.960 0.001 0.000 0.277 314 G HA3 -0.126 3.835 3.960 0.001 0.000 0.277 314 G C 1.268 175.708 174.900 -0.766 0.000 1.008 314 G CA 1.190 46.065 45.100 -0.375 0.000 0.774 314 G HN 1.583 nan 8.290 nan 0.000 0.511 315 G N -1.779 105.948 108.800 -1.788 0.000 2.155 315 G HA2 -0.276 3.685 3.960 0.001 0.000 0.257 315 G HA3 -0.276 3.685 3.960 0.001 0.000 0.257 315 G C 0.309 174.727 174.900 -0.804 0.000 0.983 315 G CA 1.035 45.086 45.100 -1.749 0.000 0.676 315 G HN 0.901 nan 8.290 nan 0.000 0.528 316 K N 0.295 120.348 120.400 -0.578 0.000 2.265 316 K HA 0.396 4.716 4.320 0.001 0.000 0.267 316 K C 1.243 177.972 176.600 0.215 0.000 0.994 316 K CA -0.688 55.535 56.287 -0.107 0.000 0.860 316 K CB 1.459 33.915 32.500 -0.074 0.000 1.099 316 K HN 0.224 nan 8.250 nan 0.000 0.448 317 K N 1.407 121.918 120.400 0.184 0.000 2.211 317 K HA -0.179 4.141 4.320 0.001 0.000 0.204 317 K C 0.781 177.536 176.600 0.258 0.000 1.047 317 K CA 1.493 57.940 56.287 0.267 0.000 0.935 317 K CB 0.254 32.775 32.500 0.036 0.000 0.728 317 K HN 0.408 nan 8.250 nan 0.000 0.452 318 E N 0.558 120.854 120.200 0.160 0.000 2.401 318 E HA -0.099 4.251 4.350 0.001 0.000 0.199 318 E C 0.607 177.299 176.600 0.154 0.000 1.023 318 E CA 0.714 57.190 56.400 0.127 0.000 0.859 318 E CB -0.003 29.742 29.700 0.075 0.000 0.780 318 E HN 0.246 nan 8.360 nan 0.000 0.523 319 N N 0.035 118.868 118.700 0.222 0.000 2.238 319 N HA 0.049 4.789 4.740 0.001 0.000 0.222 319 N C 1.045 176.721 175.510 0.276 0.000 1.133 319 N CA -0.085 53.102 53.050 0.228 0.000 0.854 319 N CB 0.467 39.089 38.487 0.225 0.000 1.041 319 N HN 0.104 nan 8.380 nan 0.000 0.510 320 L N 1.756 123.149 121.223 0.283 0.000 1.971 320 L HA -0.203 4.137 4.340 0.001 0.000 0.215 320 L C 1.863 178.800 176.870 0.112 0.000 1.072 320 L CA 2.031 56.994 54.840 0.205 0.000 0.758 320 L CB -0.358 41.820 42.059 0.198 0.000 0.889 320 L HN -0.024 nan 8.230 nan 0.000 0.433 321 K N -0.624 119.838 120.400 0.103 0.000 2.032 321 K HA -0.134 4.186 4.320 0.001 0.000 0.209 321 K C 2.092 178.740 176.600 0.080 0.000 1.048 321 K CA 1.490 57.821 56.287 0.074 0.000 0.927 321 K CB -0.550 31.990 32.500 0.067 0.000 0.712 321 K HN 0.506 nan 8.250 nan 0.000 0.441 322 A N 1.581 124.460 122.820 0.098 0.000 1.908 322 A HA -0.149 4.171 4.320 0.001 0.000 0.218 322 A C 2.387 180.039 177.584 0.113 0.000 1.181 322 A CA 1.938 54.034 52.037 0.097 0.000 0.627 322 A CB -0.753 18.309 19.000 0.103 0.000 0.818 322 A HN 0.354 nan 8.150 nan 0.000 0.445 323 A N -0.644 122.263 122.820 0.145 0.000 1.855 323 A HA -0.203 4.118 4.320 0.001 0.000 0.215 323 A C 2.106 179.759 177.584 0.115 0.000 1.191 323 A CA 1.598 53.732 52.037 0.161 0.000 0.613 323 A CB -0.676 18.455 19.000 0.217 0.000 0.829 323 A HN 0.629 nan 8.150 nan 0.000 0.442 324 Q N -1.009 118.834 119.800 0.072 0.000 2.181 324 Q HA -0.236 4.104 4.340 0.001 0.000 0.205 324 Q C 2.013 178.079 176.000 0.110 0.000 0.980 324 Q CA 1.558 57.411 55.803 0.082 0.000 0.862 324 Q CB -0.147 28.610 28.738 0.032 0.000 0.905 324 Q HN 0.727 nan 8.270 nan 0.000 0.429 325 E N 0.990 121.237 120.200 0.078 0.000 2.051 325 E HA -0.195 4.156 4.350 0.001 0.000 0.192 325 E C 1.765 178.397 176.600 0.053 0.000 0.991 325 E CA 1.145 57.577 56.400 0.053 0.000 0.799 325 E CB 0.098 29.828 29.700 0.049 0.000 0.748 325 E HN 0.218 nan 8.360 nan 0.000 0.449 326 E N -0.405 119.845 120.200 0.084 0.000 2.085 326 E HA -0.215 4.136 4.350 0.001 0.000 0.194 326 E C 2.026 178.686 176.600 0.099 0.000 0.994 326 E CA 1.206 57.657 56.400 0.086 0.000 0.801 326 E CB -0.662 29.103 29.700 0.109 0.000 0.743 326 E HN 0.438 nan 8.360 nan 0.000 0.453 327 Y N 1.799 122.099 120.300 -0.001 0.000 2.145 327 Y HA -0.208 4.343 4.550 0.001 0.000 0.286 327 Y C 2.278 178.161 175.900 -0.029 0.000 1.145 327 Y CA 1.130 59.217 58.100 -0.021 0.000 1.148 327 Y CB -0.567 37.861 38.460 -0.052 0.000 0.981 327 Y HN -0.195 nan 8.280 nan 0.000 0.507 328 V N 1.254 121.004 119.914 -0.274 0.000 2.332 328 V HA -0.346 3.775 4.120 0.001 0.000 0.248 328 V C 2.387 178.333 176.094 -0.247 0.000 1.055 328 V CA 2.404 64.487 62.300 -0.362 0.000 1.038 328 V CB -0.686 31.046 31.823 -0.151 0.000 0.651 328 V HN 0.361 nan 8.190 nan 0.000 0.450 329 K N -0.387 119.937 120.400 -0.127 0.000 2.057 329 K HA -0.162 4.159 4.320 0.001 0.000 0.207 329 K C 2.414 178.946 176.600 -0.115 0.000 1.049 329 K CA 1.172 57.410 56.287 -0.081 0.000 0.931 329 K CB -0.225 32.261 32.500 -0.022 0.000 0.714 329 K HN 0.280 nan 8.250 nan 0.000 0.440 330 R N 0.401 120.823 120.500 -0.131 0.000 2.115 330 R HA 0.006 4.346 4.340 0.001 0.000 0.230 330 R C 2.188 178.325 176.300 -0.272 0.000 1.111 330 R CA 1.187 57.192 56.100 -0.158 0.000 0.976 330 R CB -0.965 29.292 30.300 -0.072 0.000 0.870 330 R HN 0.226 nan 8.270 nan 0.000 0.445 331 A N 1.266 123.878 122.820 -0.346 0.000 1.877 331 A HA -0.105 4.216 4.320 0.001 0.000 0.216 331 A C 2.364 179.793 177.584 -0.259 0.000 1.186 331 A CA 1.187 53.003 52.037 -0.369 0.000 0.620 331 A CB -0.612 18.067 19.000 -0.536 0.000 0.822 331 A HN 0.193 nan 8.150 nan 0.000 0.443 332 L N -0.849 120.253 121.223 -0.202 0.000 2.046 332 L HA -0.194 4.147 4.340 0.001 0.000 0.208 332 L C 3.134 179.934 176.870 -0.116 0.000 1.077 332 L CA 1.075 55.846 54.840 -0.115 0.000 0.747 332 L CB -0.613 41.403 42.059 -0.071 0.000 0.896 332 L HN 0.446 nan 8.230 nan 0.000 0.432 333 A N 0.265 122.981 122.820 -0.173 0.000 1.883 333 A HA -0.215 4.106 4.320 0.001 0.000 0.217 333 A C 2.029 179.308 177.584 -0.509 0.000 1.186 333 A CA 1.956 53.804 52.037 -0.314 0.000 0.624 333 A CB -0.582 18.174 19.000 -0.408 0.000 0.822 333 A HN 0.462 nan 8.150 nan 0.000 0.444 334 N N -0.315 118.086 118.700 -0.497 0.000 2.396 334 N HA -0.075 4.665 4.740 0.001 0.000 0.180 334 N C 1.855 177.220 175.510 -0.242 0.000 1.028 334 N CA 1.158 53.868 53.050 -0.567 0.000 0.893 334 N CB -0.158 37.617 38.487 -1.187 0.000 0.967 334 N HN 0.493 nan 8.380 nan 0.000 0.440 335 S N 0.802 116.437 115.700 -0.108 0.000 2.383 335 S HA 0.079 4.550 4.470 0.001 0.000 0.227 335 S C 1.955 176.591 174.600 0.060 0.000 1.026 335 S CA 0.487 58.738 58.200 0.086 0.000 0.981 335 S CB 0.003 63.232 63.200 0.049 0.000 0.818 335 S HN 0.197 nan 8.310 nan 0.000 0.472 336 L N 0.893 122.129 121.223 0.022 0.000 2.109 336 L HA 0.060 4.401 4.340 0.001 0.000 0.207 336 L C 2.945 179.869 176.870 0.090 0.000 1.086 336 L CA 1.047 55.935 54.840 0.080 0.000 0.760 336 L CB -0.672 41.486 42.059 0.165 0.000 0.910 336 L HN 0.376 nan 8.230 nan 0.000 0.437 337 A N 0.189 123.019 122.820 0.015 0.000 1.933 337 A HA -0.243 4.078 4.320 0.001 0.000 0.218 337 A C 2.273 179.907 177.584 0.084 0.000 1.175 337 A CA 1.589 53.645 52.037 0.032 0.000 0.628 337 A CB -1.130 17.801 19.000 -0.115 0.000 0.814 337 A HN 0.709 nan 8.150 nan 0.000 0.444 338 C N -1.686 117.682 119.300 0.113 0.000 2.526 338 C HA 0.298 4.759 4.460 0.001 0.000 0.286 338 C C 1.366 176.419 174.990 0.105 0.000 1.416 338 C CA 0.380 59.485 59.018 0.144 0.000 1.671 338 C CB -1.760 26.092 27.740 0.187 0.000 1.650 338 C HN 0.611 nan 8.230 nan 0.000 0.590 339 Q N -0.242 119.613 119.800 0.093 0.000 2.113 339 Q HA 0.258 4.598 4.340 0.001 0.000 0.225 339 Q C 1.367 177.413 176.000 0.076 0.000 0.786 339 Q CA 0.409 56.257 55.803 0.076 0.000 0.989 339 Q CB 0.995 29.772 28.738 0.065 0.000 1.174 339 Q HN 0.696 nan 8.270 nan 0.000 0.470 340 G N 2.201 111.054 108.800 0.088 0.000 2.198 340 G HA2 -0.321 3.639 3.960 0.001 0.000 0.260 340 G HA3 -0.321 3.639 3.960 0.001 0.000 0.260 340 G C 0.445 175.394 174.900 0.082 0.000 1.025 340 G CA 0.761 45.912 45.100 0.085 0.000 0.769 340 G HN 0.269 nan 8.290 nan 0.000 0.507 341 K N -1.146 119.313 120.400 0.099 0.000 2.399 341 K HA 0.257 4.578 4.320 0.001 0.000 0.204 341 K C 0.384 177.059 176.600 0.125 0.000 1.023 341 K CA -0.548 55.791 56.287 0.087 0.000 1.127 341 K CB 0.703 33.247 32.500 0.073 0.000 0.856 341 K HN 0.408 nan 8.250 nan 0.000 0.514 342 Y N 1.120 121.418 120.300 -0.003 0.000 2.354 342 Y HA 0.235 4.786 4.550 0.001 0.000 0.322 342 Y C -0.263 175.625 175.900 -0.021 0.000 1.253 342 Y CA -0.035 58.056 58.100 -0.016 0.000 1.272 342 Y CB 1.405 39.850 38.460 -0.024 0.000 1.255 342 Y HN -0.215 nan 8.280 nan 0.000 0.500 343 T N 7.112 121.139 114.554 -0.878 0.000 2.991 343 T HA 0.264 4.615 4.350 0.001 0.000 0.303 343 T C -2.118 172.014 174.700 -0.947 0.000 1.015 343 T CA -1.000 60.720 62.100 -0.633 0.000 1.007 343 T CB 1.794 70.458 68.868 -0.340 0.000 1.034 343 T HN 0.454 nan 8.240 nan 0.000 0.446 344 P HA -0.157 nan 4.420 nan 0.000 0.222 344 P C 0.300 177.459 177.300 -0.236 0.000 0.846 344 P CA 1.394 64.327 63.100 -0.279 0.000 1.068 344 P CB 0.197 31.824 31.700 -0.122 0.000 0.669 361 H N 0.422 119.572 119.070 0.134 0.000 2.546 361 H HA 0.383 4.940 4.556 0.001 0.000 0.277 361 H C 0.933 176.292 175.328 0.051 0.000 1.004 361 H CA 1.146 57.242 56.048 0.081 0.000 1.231 361 H CB 0.061 29.848 29.762 0.042 0.000 1.382 361 H HN 0.432 nan 8.280 nan 0.000 0.580 362 A N -0.075 122.813 122.820 0.113 0.000 2.302 362 A HA 0.169 4.490 4.320 0.001 0.000 0.219 362 A C -0.135 177.262 177.584 -0.311 0.000 1.243 362 A CA -0.067 51.911 52.037 -0.098 0.000 0.856 362 A CB -0.245 18.648 19.000 -0.179 0.000 0.893 362 A HN 0.137 nan 8.150 nan 0.000 0.491 363 Y N 0.000 120.305 120.300 0.008 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 363 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 363 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758