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 2ot1_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 KYTPSGXXXX DATA SEQUENCE XXXXXXXXSN 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 0.000 177.160 177.300 -0.233 0.000 1.155 1 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 1 P CB 0.000 31.625 31.700 -0.124 0.000 0.726 2 H N 0.435 119.525 119.070 0.033 0.000 2.492 2 H HA 0.477 5.032 4.556 -0.001 0.000 0.345 2 H C -0.402 174.851 175.328 -0.125 0.000 1.136 2 H CA -0.410 55.611 56.048 -0.046 0.000 1.202 2 H CB 2.650 32.398 29.762 -0.025 0.000 1.524 2 H HN 0.008 nan 8.280 nan 0.000 0.506 3 S N 1.686 117.296 115.700 -0.152 0.000 2.475 3 S HA 0.194 4.663 4.470 -0.001 0.000 0.281 3 S C -0.695 173.637 174.600 -0.447 0.000 1.198 3 S CA -0.512 57.560 58.200 -0.213 0.000 1.063 3 S CB -0.172 62.946 63.200 -0.137 0.000 0.972 3 S HN 0.601 nan 8.310 nan 0.000 0.486 4 H N 3.357 122.365 119.070 -0.103 0.000 2.448 4 H HA 0.343 4.898 4.556 -0.002 0.000 0.237 4 H C -2.412 172.856 175.328 -0.100 0.000 1.391 4 H CA -1.311 54.688 56.048 -0.081 0.000 1.477 4 H CB 0.029 29.747 29.762 -0.073 0.000 1.520 4 H HN 0.524 nan 8.280 nan 0.000 0.502 5 P HA -0.168 nan 4.420 nan 0.000 0.251 5 P C 0.623 177.912 177.300 -0.018 0.000 1.116 5 P CA 0.443 63.521 63.100 -0.037 0.000 0.776 5 P CB 0.559 32.234 31.700 -0.041 0.000 0.701 6 A N 4.074 126.883 122.820 -0.018 0.000 2.016 6 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 6 A C 0.737 178.311 177.584 -0.018 0.000 1.162 6 A CA 1.020 53.060 52.037 0.006 0.000 0.662 6 A CB -0.115 18.915 19.000 0.050 0.000 0.812 6 A HN 0.507 nan 8.150 nan 0.000 0.450 7 L N -0.417 120.775 121.223 -0.053 0.000 2.388 7 L HA 0.409 4.749 4.340 -0.001 0.000 0.264 7 L C 0.221 177.026 176.870 -0.107 0.000 0.998 7 L CA -0.809 53.976 54.840 -0.093 0.000 0.817 7 L CB 2.341 44.300 42.059 -0.167 0.000 1.338 7 L HN 0.220 nan 8.230 nan 0.000 0.414 8 T N -2.314 112.184 114.554 -0.094 0.000 2.847 8 T HA 0.346 4.695 4.350 -0.001 0.000 0.279 8 T C -2.091 172.543 174.700 -0.111 0.000 0.984 8 T CA -1.706 60.344 62.100 -0.082 0.000 0.988 8 T CB 1.482 70.317 68.868 -0.055 0.000 1.040 8 T HN 0.305 nan 8.240 nan 0.000 0.528 9 P HA -0.031 nan 4.420 nan 0.000 0.218 9 P C 1.213 178.468 177.300 -0.076 0.000 1.148 9 P CA 0.899 63.948 63.100 -0.085 0.000 0.822 9 P CB 0.075 31.744 31.700 -0.051 0.000 0.784 10 E N -0.514 119.651 120.200 -0.057 0.000 2.047 10 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 10 E C 2.146 178.719 176.600 -0.046 0.000 0.987 10 E CA 1.211 57.587 56.400 -0.040 0.000 0.799 10 E CB -0.832 28.852 29.700 -0.027 0.000 0.752 10 E HN 0.363 nan 8.360 nan 0.000 0.449 11 Q N 0.401 120.162 119.800 -0.066 0.000 2.084 11 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 11 Q C 2.085 178.025 176.000 -0.101 0.000 0.978 11 Q CA 1.329 57.093 55.803 -0.066 0.000 0.844 11 Q CB -0.140 28.554 28.738 -0.074 0.000 0.898 11 Q HN 0.168 nan 8.270 nan 0.000 0.426 12 K N 0.914 121.182 120.400 -0.221 0.000 2.026 12 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 12 K C 2.115 178.691 176.600 -0.040 0.000 1.048 12 K CA 1.256 57.300 56.287 -0.406 0.000 0.929 12 K CB -0.131 31.954 32.500 -0.693 0.000 0.713 12 K HN 0.051 nan 8.250 nan 0.000 0.439 13 K N 1.581 121.969 120.400 -0.021 0.000 2.063 13 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 13 K C 2.122 178.759 176.600 0.062 0.000 1.048 13 K CA 1.852 58.163 56.287 0.040 0.000 0.928 13 K CB -0.005 32.500 32.500 0.008 0.000 0.713 13 K HN 0.169 nan 8.250 nan 0.000 0.442 14 E N 0.575 120.799 120.200 0.040 0.000 2.077 14 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 14 E C 2.102 178.754 176.600 0.087 0.000 0.989 14 E CA 1.146 57.576 56.400 0.051 0.000 0.800 14 E CB -0.076 29.643 29.700 0.032 0.000 0.746 14 E HN 0.364 nan 8.360 nan 0.000 0.452 15 L N 0.384 121.676 121.223 0.116 0.000 2.056 15 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 15 L C 2.828 179.815 176.870 0.195 0.000 1.078 15 L CA 1.196 56.133 54.840 0.163 0.000 0.749 15 L CB -0.468 41.726 42.059 0.226 0.000 0.901 15 L HN 0.169 nan 8.230 nan 0.000 0.433 16 S N -0.377 115.487 115.700 0.273 0.000 2.368 16 S HA -0.194 4.276 4.470 -0.001 0.000 0.224 16 S C 1.658 176.433 174.600 0.292 0.000 1.029 16 S CA 1.482 59.853 58.200 0.285 0.000 0.988 16 S CB -0.202 63.184 63.200 0.310 0.000 0.838 16 S HN 0.385 nan 8.310 nan 0.000 0.462 17 D N 1.239 121.737 120.400 0.163 0.000 2.117 17 D HA -0.046 4.593 4.640 -0.001 0.000 0.197 17 D C 1.885 178.250 176.300 0.109 0.000 0.987 17 D CA 1.091 55.156 54.000 0.107 0.000 0.829 17 D CB -0.386 40.445 40.800 0.052 0.000 0.961 17 D HN 0.459 nan 8.370 nan 0.000 0.460 18 I N 1.144 121.769 120.570 0.091 0.000 2.179 18 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 18 I C 2.510 178.634 176.117 0.011 0.000 1.088 18 I CA 1.063 62.398 61.300 0.059 0.000 1.357 18 I CB -0.246 37.799 38.000 0.075 0.000 1.051 18 I HN -0.076 nan 8.210 nan 0.000 0.409 19 A N 0.282 123.107 122.820 0.007 0.000 1.883 19 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 19 A C 2.063 179.555 177.584 -0.153 0.000 1.186 19 A CA 2.038 54.009 52.037 -0.109 0.000 0.624 19 A CB -1.124 17.795 19.000 -0.134 0.000 0.822 19 A HN 0.461 nan 8.150 nan 0.000 0.444 20 H N -1.270 117.762 119.070 -0.063 0.000 2.423 20 H HA 0.019 4.574 4.556 -0.001 0.000 0.297 20 H C 2.310 177.596 175.328 -0.070 0.000 1.075 20 H CA 1.603 57.615 56.048 -0.060 0.000 1.342 20 H CB -0.030 29.711 29.762 -0.034 0.000 1.395 20 H HN 0.430 nan 8.280 nan 0.000 0.530 21 R N -0.001 120.530 120.500 0.050 0.000 2.092 21 R HA -0.038 4.302 4.340 -0.001 0.000 0.231 21 R C 2.025 178.284 176.300 -0.069 0.000 1.119 21 R CA 1.102 57.201 56.100 -0.001 0.000 0.970 21 R CB -0.106 30.198 30.300 0.007 0.000 0.864 21 R HN 0.307 nan 8.270 nan 0.000 0.440 22 I N 0.240 120.728 120.570 -0.137 0.000 2.286 22 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 22 I C 1.520 177.489 176.117 -0.247 0.000 1.115 22 I CA 1.108 62.261 61.300 -0.245 0.000 1.392 22 I CB 0.008 37.752 38.000 -0.427 0.000 1.065 22 I HN 0.079 nan 8.210 nan 0.000 0.418 23 V N -1.600 118.188 119.914 -0.210 0.000 3.177 23 V HA 0.521 4.640 4.120 -0.001 0.000 0.342 23 V C 0.936 176.961 176.094 -0.114 0.000 1.379 23 V CA -0.706 61.475 62.300 -0.199 0.000 1.191 23 V CB -1.036 30.658 31.823 -0.215 0.000 1.167 23 V HN 0.159 nan 8.190 nan 0.000 0.471 24 A N 1.552 124.327 122.820 -0.074 0.000 2.547 24 A HA 0.402 4.722 4.320 -0.001 0.000 0.233 24 A C -1.877 175.690 177.584 -0.027 0.000 1.067 24 A CA -0.546 51.476 52.037 -0.025 0.000 0.763 24 A CB -0.775 18.217 19.000 -0.013 0.000 1.007 24 A HN 0.492 nan 8.150 nan 0.000 0.506 25 P HA 0.115 nan 4.420 nan 0.000 0.257 25 P C 1.064 178.369 177.300 0.009 0.000 1.162 25 P CA 2.226 65.330 63.100 0.005 0.000 0.762 25 P CB 0.167 31.875 31.700 0.012 0.000 0.753 26 G N 2.252 111.065 108.800 0.023 0.000 2.199 26 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 26 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 26 G C 0.026 174.958 174.900 0.054 0.000 0.982 26 G CA -0.111 45.018 45.100 0.048 0.000 0.632 26 G HN 0.540 nan 8.290 nan 0.000 0.529 27 K N 0.353 120.741 120.400 -0.020 0.000 2.123 27 K HA 0.651 4.971 4.320 -0.001 0.000 0.259 27 K C 0.530 176.922 176.600 -0.347 0.000 0.960 27 K CA -0.132 56.098 56.287 -0.094 0.000 0.872 27 K CB 1.980 34.418 32.500 -0.104 0.000 1.079 27 K HN 0.348 nan 8.250 nan 0.000 0.440 28 G N 1.232 109.634 108.800 -0.664 0.000 3.022 28 G HA2 0.655 4.614 3.960 -0.001 0.000 0.284 28 G HA3 0.655 4.614 3.960 -0.001 0.000 0.284 28 G C -1.174 173.173 174.900 -0.920 0.000 1.375 28 G CA -0.798 43.316 45.100 -1.644 0.000 0.902 28 G HN 0.450 nan 8.290 nan 0.000 0.538 29 I N 0.359 120.429 120.570 -0.834 0.000 2.433 29 I HA 0.329 4.498 4.170 -0.001 0.000 0.292 29 I C -0.995 175.147 176.117 0.042 0.000 1.001 29 I CA -0.764 60.388 61.300 -0.246 0.000 1.119 29 I CB 2.145 40.034 38.000 -0.186 0.000 1.289 29 I HN 0.273 nan 8.210 nan 0.000 0.438 30 L N 6.899 128.199 121.223 0.129 0.000 2.260 30 L HA 0.594 4.934 4.340 -0.001 0.000 0.289 30 L C 0.104 177.046 176.870 0.121 0.000 1.057 30 L CA -0.062 54.887 54.840 0.181 0.000 0.811 30 L CB 0.948 43.098 42.059 0.152 0.000 1.184 30 L HN 0.666 nan 8.230 nan 0.000 0.429 31 A N 5.014 127.918 122.820 0.140 0.000 2.506 31 A HA 0.693 5.012 4.320 -0.001 0.000 0.320 31 A C 0.543 178.161 177.584 0.057 0.000 1.424 31 A CA 0.133 52.235 52.037 0.107 0.000 1.044 31 A CB -0.064 19.019 19.000 0.139 0.000 1.140 31 A HN 1.087 nan 8.150 nan 0.000 0.538 32 A N 2.837 125.660 122.820 0.006 0.000 2.701 32 A HA 0.364 4.683 4.320 -0.001 0.000 0.297 32 A C 0.434 178.015 177.584 -0.005 0.000 1.197 32 A CA 0.108 52.123 52.037 -0.035 0.000 0.963 32 A CB -0.056 18.854 19.000 -0.150 0.000 1.175 32 A HN 0.705 nan 8.150 nan 0.000 0.531 33 D N -0.184 120.233 120.400 0.029 0.000 2.434 33 D HA 0.094 4.733 4.640 -0.001 0.000 0.232 33 D C -0.444 175.870 176.300 0.024 0.000 1.166 33 D CA -0.141 53.904 54.000 0.075 0.000 0.830 33 D CB -0.085 40.762 40.800 0.079 0.000 0.960 33 D HN 0.301 nan 8.370 nan 0.000 0.497 34 E N 0.967 121.147 120.200 -0.034 0.000 2.414 34 E HA 0.130 4.479 4.350 -0.001 0.000 0.263 34 E C 0.623 176.986 176.600 -0.395 0.000 1.000 34 E CA -0.103 56.219 56.400 -0.130 0.000 0.914 34 E CB 0.668 30.331 29.700 -0.061 0.000 0.948 34 E HN 0.299 nan 8.360 nan 0.000 0.444 35 S N 1.466 116.837 115.700 -0.548 0.000 2.624 35 S HA 0.088 4.557 4.470 -0.001 0.000 0.263 35 S C 1.000 175.236 174.600 -0.607 0.000 1.287 35 S CA -0.434 57.135 58.200 -1.052 0.000 0.990 35 S CB 1.101 63.930 63.200 -0.619 0.000 0.950 35 S HN 0.485 nan 8.310 nan 0.000 0.561 36 T N 1.235 115.469 114.554 -0.533 0.000 2.803 36 T HA -0.003 4.346 4.350 -0.001 0.000 0.269 36 T C 1.858 176.487 174.700 -0.118 0.000 1.052 36 T CA 1.634 63.628 62.100 -0.177 0.000 1.136 36 T CB -0.931 67.924 68.868 -0.021 0.000 0.864 36 T HN 0.861 nan 8.240 nan 0.000 0.467 37 G N 0.050 108.769 108.800 -0.136 0.000 2.453 37 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.215 37 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.215 37 G C 1.761 176.609 174.900 -0.087 0.000 1.147 37 G CA 0.811 45.860 45.100 -0.085 0.000 0.802 37 G HN 0.511 nan 8.290 nan 0.000 0.535 38 S N 0.093 115.718 115.700 -0.124 0.000 2.406 38 S HA -0.017 4.452 4.470 -0.001 0.000 0.224 38 S C 2.199 176.753 174.600 -0.077 0.000 1.030 38 S CA 0.639 58.781 58.200 -0.097 0.000 0.958 38 S CB -0.155 62.977 63.200 -0.115 0.000 0.811 38 S HN 0.155 nan 8.310 nan 0.000 0.489 39 I N 2.125 122.641 120.570 -0.090 0.000 2.756 39 I HA 0.131 4.300 4.170 -0.001 0.000 0.262 39 I C 2.102 178.197 176.117 -0.037 0.000 1.225 39 I CA 0.720 61.991 61.300 -0.048 0.000 1.472 39 I CB -0.646 37.336 38.000 -0.029 0.000 1.094 39 I HN 0.319 nan 8.210 nan 0.000 0.454 40 A N 0.331 123.126 122.820 -0.043 0.000 1.877 40 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 40 A C 2.363 179.925 177.584 -0.037 0.000 1.186 40 A CA 1.849 53.866 52.037 -0.033 0.000 0.620 40 A CB -0.539 18.442 19.000 -0.032 0.000 0.822 40 A HN 0.439 nan 8.150 nan 0.000 0.443 41 K N -1.053 119.323 120.400 -0.040 0.000 2.057 41 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 41 K C 2.306 178.879 176.600 -0.046 0.000 1.049 41 K CA 1.441 57.705 56.287 -0.039 0.000 0.931 41 K CB -0.167 32.312 32.500 -0.035 0.000 0.714 41 K HN 0.194 nan 8.250 nan 0.000 0.440 42 R N 1.093 121.564 120.500 -0.048 0.000 2.083 42 R HA -0.063 4.277 4.340 -0.001 0.000 0.237 42 R C 2.160 178.408 176.300 -0.087 0.000 1.137 42 R CA 1.253 57.316 56.100 -0.062 0.000 0.951 42 R CB -0.612 29.648 30.300 -0.066 0.000 0.851 42 R HN 0.164 nan 8.270 nan 0.000 0.434 43 L N -0.425 120.752 121.223 -0.077 0.000 2.093 43 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 43 L C 2.248 179.059 176.870 -0.098 0.000 1.085 43 L CA 1.054 55.842 54.840 -0.088 0.000 0.755 43 L CB -0.346 41.689 42.059 -0.040 0.000 0.904 43 L HN 0.172 nan 8.230 nan 0.000 0.435 44 Q N 0.269 120.026 119.800 -0.072 0.000 2.369 44 Q HA -0.125 4.214 4.340 -0.001 0.000 0.206 44 Q C 2.203 178.160 176.000 -0.073 0.000 0.963 44 Q CA 1.415 57.177 55.803 -0.068 0.000 0.894 44 Q CB -0.135 28.573 28.738 -0.050 0.000 0.965 44 Q HN 0.514 nan 8.270 nan 0.000 0.475 45 S N -0.672 114.984 115.700 -0.074 0.000 2.522 45 S HA -0.039 4.431 4.470 -0.001 0.000 0.227 45 S C 1.329 175.879 174.600 -0.084 0.000 0.986 45 S CA 0.618 58.778 58.200 -0.067 0.000 0.929 45 S CB -0.400 62.767 63.200 -0.055 0.000 0.769 45 S HN 0.569 nan 8.310 nan 0.000 0.529 46 I N -3.260 117.239 120.570 -0.119 0.000 3.817 46 I HA 0.582 4.751 4.170 -0.001 0.000 0.325 46 I C 0.804 176.810 176.117 -0.185 0.000 1.550 46 I CA -0.359 60.845 61.300 -0.159 0.000 1.100 46 I CB -0.118 37.751 38.000 -0.218 0.000 1.216 46 I HN 0.170 nan 8.210 nan 0.000 0.481 47 G N 2.175 110.891 108.800 -0.140 0.000 2.371 47 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.299 47 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.299 47 G C -0.103 174.701 174.900 -0.161 0.000 1.014 47 G CA 0.746 45.769 45.100 -0.129 0.000 1.097 47 G HN 0.517 nan 8.290 nan 0.000 0.512 48 T N -0.226 114.226 114.554 -0.169 0.000 2.861 48 T HA 0.454 4.803 4.350 -0.001 0.000 0.287 48 T C 0.070 174.715 174.700 -0.092 0.000 1.003 48 T CA -0.599 61.394 62.100 -0.178 0.000 0.977 48 T CB 2.105 70.795 68.868 -0.297 0.000 0.996 48 T HN 0.428 nan 8.240 nan 0.000 0.448 49 E N 2.135 122.298 120.200 -0.061 0.000 2.376 49 E HA 0.014 4.364 4.350 -0.001 0.000 0.266 49 E C 0.042 176.648 176.600 0.010 0.000 1.009 49 E CA -0.269 56.118 56.400 -0.023 0.000 0.902 49 E CB 0.366 30.058 29.700 -0.014 0.000 0.972 49 E HN 0.398 nan 8.360 nan 0.000 0.439 50 N N 3.635 122.343 118.700 0.013 0.000 2.895 50 N HA 0.013 4.752 4.740 -0.001 0.000 0.277 50 N C -1.307 174.235 175.510 0.054 0.000 1.185 50 N CA -0.076 52.996 53.050 0.036 0.000 1.106 50 N CB 0.075 38.573 38.487 0.017 0.000 1.422 50 N HN 0.407 nan 8.380 nan 0.000 0.521 51 T N -1.789 112.811 114.554 0.077 0.000 2.950 51 T HA 0.280 4.629 4.350 -0.001 0.000 0.288 51 T C 0.966 175.736 174.700 0.117 0.000 1.035 51 T CA -0.819 61.332 62.100 0.084 0.000 1.028 51 T CB 1.693 70.606 68.868 0.074 0.000 1.109 51 T HN 0.320 nan 8.240 nan 0.000 0.514 52 E N -0.123 120.146 120.200 0.114 0.000 2.153 52 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 52 E C 1.714 178.412 176.600 0.162 0.000 0.988 52 E CA 0.899 57.383 56.400 0.140 0.000 0.811 52 E CB 0.089 29.864 29.700 0.124 0.000 0.746 52 E HN 0.638 nan 8.360 nan 0.000 0.466 53 E N 0.636 120.924 120.200 0.147 0.000 2.106 53 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 53 E C 1.745 178.489 176.600 0.240 0.000 0.984 53 E CA 0.618 57.120 56.400 0.170 0.000 0.806 53 E CB -0.126 29.649 29.700 0.125 0.000 0.750 53 E HN 0.275 nan 8.360 nan 0.000 0.458 54 N N 0.527 119.371 118.700 0.239 0.000 2.216 54 N HA -0.072 4.667 4.740 -0.001 0.000 0.183 54 N C 1.841 177.591 175.510 0.399 0.000 1.017 54 N CA 0.599 53.864 53.050 0.358 0.000 0.861 54 N CB -0.135 38.531 38.487 0.298 0.000 0.986 54 N HN 0.162 nan 8.380 nan 0.000 0.428 55 R N 0.755 121.428 120.500 0.289 0.000 2.075 55 R HA 0.015 4.355 4.340 -0.001 0.000 0.232 55 R C 2.261 178.711 176.300 0.250 0.000 1.126 55 R CA 0.673 56.933 56.100 0.267 0.000 0.963 55 R CB -0.153 30.272 30.300 0.207 0.000 0.858 55 R HN 0.203 nan 8.270 nan 0.000 0.435 56 R N 0.212 120.872 120.500 0.266 0.000 2.073 56 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 56 R C 2.094 178.549 176.300 0.259 0.000 1.134 56 R CA 1.516 57.797 56.100 0.303 0.000 0.952 56 R CB -0.316 30.149 30.300 0.275 0.000 0.850 56 R HN 0.131 nan 8.270 nan 0.000 0.433 57 F N 0.344 120.364 119.950 0.117 0.000 2.134 57 F HA -0.268 4.259 4.527 -0.001 0.000 0.299 57 F C 2.078 177.759 175.800 -0.200 0.000 1.097 57 F CA 1.662 59.670 58.000 0.014 0.000 1.264 57 F CB -0.539 38.508 39.000 0.078 0.000 1.001 57 F HN 0.097 nan 8.300 nan 0.000 0.479 58 Y N 1.025 121.149 120.300 -0.294 0.000 2.145 58 Y HA -0.183 4.367 4.550 -0.001 0.000 0.286 58 Y C 2.455 178.063 175.900 -0.487 0.000 1.145 58 Y CA 1.755 59.483 58.100 -0.620 0.000 1.148 58 Y CB -0.655 37.585 38.460 -0.367 0.000 0.981 58 Y HN -0.123 nan 8.280 nan 0.000 0.507 59 R N 0.502 120.723 120.500 -0.464 0.000 2.081 59 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 59 R C 2.426 178.255 176.300 -0.785 0.000 1.131 59 R CA 1.728 57.435 56.100 -0.654 0.000 0.960 59 R CB -0.916 29.091 30.300 -0.488 0.000 0.856 59 R HN 0.620 nan 8.270 nan 0.000 0.436 60 Q N 0.312 119.756 119.800 -0.595 0.000 2.084 60 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 60 Q C 2.001 177.692 176.000 -0.514 0.000 0.978 60 Q CA 1.552 57.093 55.803 -0.437 0.000 0.844 60 Q CB -0.230 28.452 28.738 -0.093 0.000 0.898 60 Q HN 0.429 nan 8.270 nan 0.000 0.426 61 L N 0.211 121.015 121.223 -0.699 0.000 2.081 61 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 61 L C 2.029 178.593 176.870 -0.510 0.000 1.080 61 L CA 1.245 55.694 54.840 -0.651 0.000 0.754 61 L CB -0.078 41.507 42.059 -0.790 0.000 0.893 61 L HN 0.355 nan 8.230 nan 0.000 0.433 62 L N -1.030 119.792 121.223 -0.668 0.000 2.102 62 L HA -0.145 4.194 4.340 -0.001 0.000 0.202 62 L C 2.411 178.995 176.870 -0.477 0.000 1.076 62 L CA 0.719 55.122 54.840 -0.728 0.000 0.761 62 L CB -0.378 41.090 42.059 -0.985 0.000 0.921 62 L HN 0.243 nan 8.230 nan 0.000 0.444 63 L N -0.320 120.625 121.223 -0.462 0.000 2.201 63 L HA -0.120 4.220 4.340 -0.001 0.000 0.212 63 L C 2.166 178.945 176.870 -0.150 0.000 1.105 63 L CA 1.562 56.218 54.840 -0.305 0.000 0.775 63 L CB -0.844 40.950 42.059 -0.442 0.000 0.913 63 L HN 0.430 nan 8.230 nan 0.000 0.440 64 T N -2.745 111.717 114.554 -0.154 0.000 3.206 64 T HA 0.455 4.804 4.350 -0.001 0.000 0.253 64 T C 0.724 175.400 174.700 -0.039 0.000 1.042 64 T CA -0.081 61.975 62.100 -0.072 0.000 0.931 64 T CB -0.105 68.721 68.868 -0.070 0.000 1.029 64 T HN 0.175 nan 8.240 nan 0.000 0.564 65 A N 2.515 125.332 122.820 -0.004 0.000 2.492 65 A HA 0.396 4.716 4.320 -0.001 0.000 0.236 65 A C 0.560 178.163 177.584 0.032 0.000 1.078 65 A CA -0.289 51.781 52.037 0.054 0.000 0.773 65 A CB -0.320 18.805 19.000 0.208 0.000 1.023 65 A HN 0.795 nan 8.150 nan 0.000 0.504 66 D N 0.280 120.692 120.400 0.020 0.000 2.346 66 D HA 0.002 4.641 4.640 -0.001 0.000 0.236 66 D C 0.114 176.417 176.300 0.005 0.000 1.259 66 D CA 0.057 54.062 54.000 0.009 0.000 0.898 66 D CB 0.379 41.182 40.800 0.005 0.000 1.178 66 D HN 0.439 nan 8.370 nan 0.000 0.457 67 D N -0.317 120.086 120.400 0.004 0.000 2.411 67 D HA -0.119 4.521 4.640 -0.001 0.000 0.226 67 D C 1.604 177.901 176.300 -0.005 0.000 0.988 67 D CA 0.515 54.516 54.000 0.002 0.000 0.938 67 D CB -0.038 40.764 40.800 0.004 0.000 0.883 67 D HN 0.422 nan 8.370 nan 0.000 0.525 68 R N 0.162 120.654 120.500 -0.014 0.000 2.148 68 R HA -0.077 4.263 4.340 -0.001 0.000 0.227 68 R C 2.369 178.647 176.300 -0.037 0.000 1.103 68 R CA 0.742 56.827 56.100 -0.025 0.000 0.983 68 R CB -0.011 30.268 30.300 -0.034 0.000 0.874 68 R HN 0.200 nan 8.270 nan 0.000 0.451 69 V N -1.199 118.687 119.914 -0.047 0.000 2.871 69 V HA -0.079 4.040 4.120 -0.001 0.000 0.256 69 V C 1.254 177.344 176.094 -0.006 0.000 1.082 69 V CA 1.302 63.567 62.300 -0.058 0.000 1.105 69 V CB -0.443 31.335 31.823 -0.075 0.000 0.713 69 V HN 0.100 nan 8.190 nan 0.000 0.473 70 N N 2.360 121.062 118.700 0.003 0.000 2.049 70 N HA -0.117 4.622 4.740 -0.001 0.000 0.198 70 N C -0.332 175.185 175.510 0.011 0.000 1.030 70 N CA 2.590 55.647 53.050 0.012 0.000 0.870 70 N CB -1.694 36.798 38.487 0.009 0.000 1.045 70 N HN 0.536 nan 8.380 nan 0.000 0.434 71 P HA 0.171 nan 4.420 nan 0.000 0.241 71 P C 0.431 177.745 177.300 0.024 0.000 1.191 71 P CA 0.651 63.758 63.100 0.012 0.000 0.771 71 P CB 0.089 31.794 31.700 0.010 0.000 0.929 72 C N -0.532 118.788 119.300 0.033 0.000 2.527 72 C HA 0.230 4.690 4.460 -0.001 0.000 0.280 72 C C 1.197 176.256 174.990 0.115 0.000 1.353 72 C CA -0.076 58.993 59.018 0.085 0.000 1.749 72 C CB -0.416 27.357 27.740 0.054 0.000 2.088 72 C HN 0.085 nan 8.230 nan 0.000 0.508 73 I N 2.150 122.758 120.570 0.064 0.000 2.330 73 I HA 0.278 4.447 4.170 -0.001 0.000 0.286 73 I C 1.273 177.382 176.117 -0.013 0.000 1.025 73 I CA 0.226 61.553 61.300 0.045 0.000 1.197 73 I CB 0.323 38.379 38.000 0.093 0.000 1.358 73 I HN 0.267 nan 8.210 nan 0.000 0.467 74 G N 4.564 113.311 108.800 -0.088 0.000 2.744 74 G HA2 0.368 4.327 3.960 -0.001 0.000 0.211 74 G HA3 0.368 4.327 3.960 -0.001 0.000 0.211 74 G C 0.593 175.440 174.900 -0.089 0.000 1.146 74 G CA 0.229 45.269 45.100 -0.100 0.000 0.787 74 G HN 0.724 nan 8.290 nan 0.000 0.534 75 G N -1.229 107.527 108.800 -0.073 0.000 2.720 75 G HA2 0.485 4.444 3.960 -0.001 0.000 0.295 75 G HA3 0.485 4.444 3.960 -0.001 0.000 0.295 75 G C -2.082 172.912 174.900 0.157 0.000 1.437 75 G CA -0.383 44.748 45.100 0.052 0.000 0.886 75 G HN 0.353 nan 8.290 nan 0.000 0.509 76 V N 1.808 121.882 119.914 0.267 0.000 2.525 76 V HA 0.442 4.561 4.120 -0.001 0.000 0.299 76 V C -0.210 175.933 176.094 0.081 0.000 1.034 76 V CA -0.590 61.790 62.300 0.133 0.000 0.863 76 V CB 1.607 33.439 31.823 0.014 0.000 0.999 76 V HN 0.685 nan 8.190 nan 0.000 0.423 77 I N 5.859 126.468 120.570 0.065 0.000 2.342 77 I HA 0.446 4.616 4.170 -0.001 0.000 0.291 77 I C -0.394 175.669 176.117 -0.090 0.000 1.010 77 I CA -0.158 61.101 61.300 -0.068 0.000 1.308 77 I CB 1.006 39.032 38.000 0.044 0.000 1.400 77 I HN 0.356 nan 8.210 nan 0.000 0.488 78 L N 5.486 126.613 121.223 -0.159 0.000 2.319 78 L HA 0.531 4.870 4.340 -0.001 0.000 0.267 78 L C -0.466 176.384 176.870 -0.033 0.000 1.011 78 L CA -0.810 53.970 54.840 -0.099 0.000 0.818 78 L CB 1.947 43.913 42.059 -0.154 0.000 1.316 78 L HN 0.387 nan 8.230 nan 0.000 0.432 79 F N -0.315 119.579 119.950 -0.093 0.000 2.378 79 F HA 0.241 4.768 4.527 0.000 0.000 0.325 79 F C 1.441 177.240 175.800 -0.001 0.000 1.097 79 F CA -0.082 57.898 58.000 -0.032 0.000 1.079 79 F CB 0.848 39.858 39.000 0.017 0.000 1.240 79 F HN 0.535 nan 8.300 nan 0.000 0.519 80 H N 1.719 120.227 119.070 -0.937 0.000 2.267 80 H HA -0.243 4.312 4.556 -0.001 0.000 0.291 80 H C 2.173 177.383 175.328 -0.198 0.000 1.094 80 H CA 2.699 58.425 56.048 -0.536 0.000 1.227 80 H CB -0.127 29.303 29.762 -0.553 0.000 1.351 80 H HN 0.830 nan 8.280 nan 0.000 0.483 81 E N -0.942 119.228 120.200 -0.050 0.000 2.065 81 E HA -0.234 4.116 4.350 -0.001 0.000 0.201 81 E C 2.024 178.741 176.600 0.195 0.000 1.016 81 E CA 2.211 58.750 56.400 0.232 0.000 0.818 81 E CB -0.154 29.782 29.700 0.395 0.000 0.749 81 E HN 0.622 nan 8.360 nan 0.000 0.453 82 T N 1.552 116.221 114.554 0.191 0.000 2.788 82 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 82 T C 1.801 176.567 174.700 0.110 0.000 1.044 82 T CA 1.100 63.320 62.100 0.200 0.000 1.139 82 T CB -0.299 68.647 68.868 0.130 0.000 0.867 82 T HN 0.141 nan 8.240 nan 0.000 0.454 83 L N 0.248 121.386 121.223 -0.143 0.000 2.187 83 L HA -0.076 4.264 4.340 -0.001 0.000 0.213 83 L C 1.159 177.704 176.870 -0.541 0.000 1.100 83 L CA 1.657 56.251 54.840 -0.410 0.000 0.765 83 L CB -0.506 41.115 42.059 -0.731 0.000 0.904 83 L HN 0.306 nan 8.230 nan 0.000 0.437 84 Y N -1.126 119.141 120.300 -0.054 0.000 2.555 84 Y HA 0.329 4.878 4.550 -0.003 0.000 0.259 84 Y C 0.817 176.681 175.900 -0.060 0.000 1.179 84 Y CA -0.621 57.445 58.100 -0.058 0.000 1.230 84 Y CB -0.209 38.209 38.460 -0.069 0.000 1.146 84 Y HN 0.249 nan 8.280 nan 0.000 0.526 85 Q N 0.569 120.379 119.800 0.015 0.000 2.193 85 Q HA 0.487 4.826 4.340 -0.001 0.000 0.246 85 Q C -0.543 175.092 176.000 -0.608 0.000 0.959 85 Q CA -0.783 54.923 55.803 -0.161 0.000 0.904 85 Q CB 1.749 30.492 28.738 0.007 0.000 1.238 85 Q HN 0.145 nan 8.270 nan 0.000 0.469 86 K N -0.020 119.960 120.400 -0.701 0.000 2.385 86 K HA 0.651 4.970 4.320 -0.001 0.000 0.248 86 K C -0.928 175.188 176.600 -0.807 0.000 0.955 86 K CA -0.703 55.139 56.287 -0.742 0.000 0.816 86 K CB 1.920 34.232 32.500 -0.312 0.000 1.250 86 K HN 0.645 nan 8.250 nan 0.000 0.434 87 A N 0.807 123.291 122.820 -0.559 0.000 2.292 87 A HA 0.059 4.378 4.320 -0.001 0.000 0.265 87 A C 0.483 178.017 177.584 -0.083 0.000 1.133 87 A CA -0.007 51.936 52.037 -0.156 0.000 0.807 87 A CB 0.013 19.037 19.000 0.040 0.000 1.102 87 A HN 0.845 nan 8.150 nan 0.000 0.502 88 D N -0.030 120.372 120.400 0.004 0.000 2.178 88 D HA -0.154 4.486 4.640 -0.001 0.000 0.201 88 D C 1.083 177.385 176.300 0.003 0.000 0.980 88 D CA 1.881 55.894 54.000 0.021 0.000 0.842 88 D CB -0.339 40.496 40.800 0.059 0.000 0.948 88 D HN 0.735 nan 8.370 nan 0.000 0.472 89 D N -0.912 119.486 120.400 -0.003 0.000 2.371 89 D HA 0.068 4.707 4.640 -0.001 0.000 0.221 89 D C 1.564 177.852 176.300 -0.020 0.000 0.986 89 D CA 0.954 54.952 54.000 -0.004 0.000 0.899 89 D CB -0.170 40.631 40.800 0.002 0.000 0.902 89 D HN 0.235 nan 8.370 nan 0.000 0.530 90 G N -0.155 108.618 108.800 -0.044 0.000 2.194 90 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.236 90 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.236 90 G C 0.237 175.094 174.900 -0.072 0.000 0.987 90 G CA -0.217 44.849 45.100 -0.056 0.000 0.635 90 G HN 0.417 nan 8.290 nan 0.000 0.520 91 R N 1.291 121.751 120.500 -0.067 0.000 2.389 91 R HA 0.388 4.727 4.340 -0.001 0.000 0.295 91 R C -2.446 173.787 176.300 -0.112 0.000 1.075 91 R CA -1.489 54.576 56.100 -0.058 0.000 1.005 91 R CB 0.485 30.774 30.300 -0.019 0.000 0.987 91 R HN 0.135 nan 8.270 nan 0.000 0.452 92 P HA -0.061 nan 4.420 nan 0.000 0.268 92 P C 0.185 177.457 177.300 -0.048 0.000 1.205 92 P CA 0.076 63.102 63.100 -0.124 0.000 0.771 92 P CB 0.351 32.015 31.700 -0.059 0.000 0.858 93 F N 4.345 124.255 119.950 -0.067 0.000 2.120 93 F HA -0.132 4.394 4.527 -0.002 0.000 0.300 93 F C -0.326 175.421 175.800 -0.089 0.000 1.095 93 F CA 1.675 59.625 58.000 -0.084 0.000 1.249 93 F CB -2.598 36.342 39.000 -0.101 0.000 0.995 93 F HN 0.429 nan 8.300 nan 0.000 0.480 94 P HA -0.229 nan 4.420 nan 0.000 0.218 94 P C 1.612 178.923 177.300 0.017 0.000 1.149 94 P CA 1.562 64.666 63.100 0.006 0.000 0.817 94 P CB -0.195 31.470 31.700 -0.058 0.000 0.785 95 Q N 0.108 119.922 119.800 0.023 0.000 2.119 95 Q HA -0.082 4.257 4.340 -0.001 0.000 0.201 95 Q C 2.109 178.128 176.000 0.032 0.000 0.972 95 Q CA 1.254 57.069 55.803 0.019 0.000 0.847 95 Q CB -0.335 28.408 28.738 0.009 0.000 0.903 95 Q HN -0.008 nan 8.270 nan 0.000 0.433 96 V N 1.125 121.074 119.914 0.059 0.000 2.287 96 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 96 V C 2.292 178.408 176.094 0.036 0.000 1.053 96 V CA 1.807 64.145 62.300 0.062 0.000 1.027 96 V CB -0.517 31.381 31.823 0.126 0.000 0.646 96 V HN 0.399 nan 8.190 nan 0.000 0.447 97 I N -0.349 120.238 120.570 0.029 0.000 2.163 97 I HA -0.289 3.881 4.170 -0.001 0.000 0.243 97 I C 2.565 178.695 176.117 0.021 0.000 1.085 97 I CA 1.806 63.113 61.300 0.012 0.000 1.347 97 I CB -0.466 37.534 38.000 -0.000 0.000 1.044 97 I HN 0.273 nan 8.210 nan 0.000 0.408 98 K N 0.704 121.117 120.400 0.022 0.000 2.097 98 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 98 K C 2.202 178.814 176.600 0.019 0.000 1.049 98 K CA 1.817 58.118 56.287 0.022 0.000 0.933 98 K CB -0.285 32.227 32.500 0.020 0.000 0.717 98 K HN 0.404 nan 8.250 nan 0.000 0.442 99 S N 1.187 116.898 115.700 0.019 0.000 2.474 99 S HA -0.095 4.374 4.470 -0.001 0.000 0.235 99 S C 1.457 176.066 174.600 0.016 0.000 0.997 99 S CA 0.944 59.154 58.200 0.016 0.000 0.949 99 S CB -0.081 63.129 63.200 0.017 0.000 0.766 99 S HN 0.220 nan 8.310 nan 0.000 0.517 100 K N 0.558 120.969 120.400 0.017 0.000 2.387 100 K HA 0.331 4.650 4.320 -0.001 0.000 0.198 100 K C 1.097 177.707 176.600 0.017 0.000 1.022 100 K CA 0.323 56.620 56.287 0.017 0.000 1.128 100 K CB 0.178 32.689 32.500 0.020 0.000 0.853 100 K HN 0.504 nan 8.250 nan 0.000 0.523 101 G N 1.025 109.835 108.800 0.017 0.000 2.157 101 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.248 101 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.248 101 G C 0.295 175.205 174.900 0.017 0.000 0.979 101 G CA -0.183 44.926 45.100 0.015 0.000 0.650 101 G HN 0.475 nan 8.290 nan 0.000 0.529 102 G N -1.055 107.760 108.800 0.024 0.000 2.437 102 G HA2 0.684 4.643 3.960 -0.001 0.000 0.319 102 G HA3 0.684 4.643 3.960 -0.001 0.000 0.319 102 G C -0.178 174.756 174.900 0.056 0.000 1.158 102 G CA -0.073 45.047 45.100 0.034 0.000 0.899 102 G HN 0.876 nan 8.290 nan 0.000 0.502 103 V N 0.770 120.740 119.914 0.092 0.000 2.481 103 V HA 0.305 4.425 4.120 -0.001 0.000 0.286 103 V C 0.248 176.503 176.094 0.268 0.000 1.042 103 V CA -0.639 61.759 62.300 0.164 0.000 0.928 103 V CB 1.586 33.509 31.823 0.168 0.000 0.986 103 V HN 0.487 nan 8.190 nan 0.000 0.462 104 V N 3.772 123.769 119.914 0.139 0.000 2.498 104 V HA 0.694 4.813 4.120 -0.001 0.000 0.279 104 V C 0.788 176.661 176.094 -0.367 0.000 1.048 104 V CA 0.054 62.330 62.300 -0.040 0.000 0.967 104 V CB 1.185 32.953 31.823 -0.090 0.000 0.988 104 V HN 1.013 nan 8.190 nan 0.000 0.473 105 G N 3.420 111.729 108.800 -0.820 0.000 2.473 105 G HA2 0.750 4.709 3.960 -0.001 0.000 0.321 105 G HA3 0.750 4.709 3.960 -0.001 0.000 0.321 105 G C -1.601 172.837 174.900 -0.770 0.000 1.200 105 G CA -0.572 43.553 45.100 -1.624 0.000 0.963 105 G HN 0.610 nan 8.290 nan 0.000 0.483 106 I N -0.259 119.933 120.570 -0.631 0.000 2.569 106 I HA 0.434 4.603 4.170 -0.001 0.000 0.290 106 I C -0.228 175.719 176.117 -0.283 0.000 1.088 106 I CA -1.130 59.883 61.300 -0.479 0.000 1.047 106 I CB 2.082 39.636 38.000 -0.743 0.000 1.237 106 I HN 0.405 nan 8.210 nan 0.000 0.421 107 K N 6.305 126.600 120.400 -0.174 0.000 2.379 107 K HA 0.322 4.641 4.320 -0.001 0.000 0.284 107 K C 0.322 176.905 176.600 -0.028 0.000 1.044 107 K CA 0.147 56.409 56.287 -0.041 0.000 0.974 107 K CB 0.842 33.373 32.500 0.053 0.000 0.962 107 K HN 0.639 nan 8.250 nan 0.000 0.474 108 V N 0.128 120.080 119.914 0.063 0.000 3.556 108 V HA 0.083 4.202 4.120 -0.001 0.000 0.287 108 V C 0.199 176.342 176.094 0.082 0.000 1.422 108 V CA 0.029 62.430 62.300 0.168 0.000 1.038 108 V CB -0.489 31.546 31.823 0.353 0.000 0.850 108 V HN 0.827 nan 8.190 nan 0.000 0.437 109 D N 0.902 121.192 120.400 -0.183 0.000 2.360 109 D HA 0.220 4.859 4.640 -0.001 0.000 0.242 109 D C 0.217 176.292 176.300 -0.376 0.000 1.184 109 D CA -0.285 53.293 54.000 -0.703 0.000 0.930 109 D CB 0.695 40.674 40.800 -1.368 0.000 1.161 109 D HN 0.248 nan 8.370 nan 0.000 0.447 110 K N 0.438 120.595 120.400 -0.405 0.000 2.861 110 K HA 0.440 4.759 4.320 -0.001 0.000 0.210 110 K C 0.113 176.599 176.600 -0.191 0.000 1.112 110 K CA -0.331 55.842 56.287 -0.190 0.000 1.076 110 K CB 0.640 33.078 32.500 -0.103 0.000 0.853 110 K HN 0.741 nan 8.250 nan 0.000 0.463 111 G N 0.689 109.333 108.800 -0.261 0.000 2.795 111 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.664 111 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.664 111 G C -0.220 174.565 174.900 -0.191 0.000 1.381 111 G CA -0.534 44.448 45.100 -0.197 0.000 0.853 111 G HN 0.227 nan 8.290 nan 0.000 0.545 112 V N -1.822 118.014 119.914 -0.129 0.000 2.904 112 V HA 0.884 5.003 4.120 -0.001 0.000 0.305 112 V C 1.001 177.063 176.094 -0.053 0.000 1.067 112 V CA 0.098 62.345 62.300 -0.087 0.000 1.044 112 V CB 1.202 32.989 31.823 -0.061 0.000 1.050 112 V HN 2.284 nan 8.190 nan 0.000 0.475 113 V N -0.853 119.044 119.914 -0.029 0.000 2.971 113 V HA 0.725 4.844 4.120 -0.001 0.000 0.309 113 V C -2.789 173.304 176.094 -0.002 0.000 1.130 113 V CA -2.172 60.120 62.300 -0.014 0.000 0.964 113 V CB 1.839 33.659 31.823 -0.006 0.000 1.029 113 V HN 0.894 nan 8.190 nan 0.000 0.427 114 P HA 0.294 nan 4.420 nan 0.000 0.271 114 P C -0.743 176.564 177.300 0.012 0.000 1.216 114 P CA -0.052 63.051 63.100 0.006 0.000 0.771 114 P CB 1.131 32.834 31.700 0.006 0.000 0.864 115 L N 2.729 123.960 121.223 0.015 0.000 2.255 115 L HA 0.380 4.720 4.340 -0.001 0.000 0.289 115 L C 1.063 177.943 176.870 0.016 0.000 1.046 115 L CA -0.813 54.037 54.840 0.018 0.000 0.816 115 L CB 0.878 42.949 42.059 0.020 0.000 1.197 115 L HN 0.432 nan 8.230 nan 0.000 0.427 116 A N 2.630 125.459 122.820 0.015 0.000 2.520 116 A HA 0.434 4.753 4.320 -0.001 0.000 0.235 116 A C 1.292 178.884 177.584 0.014 0.000 1.065 116 A CA 0.657 52.702 52.037 0.014 0.000 0.764 116 A CB 0.060 19.067 19.000 0.012 0.000 1.002 116 A HN 1.128 nan 8.150 nan 0.000 0.502 117 G N 0.626 109.434 108.800 0.013 0.000 2.148 117 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.254 117 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.254 117 G C 0.462 175.371 174.900 0.015 0.000 0.981 117 G CA 1.344 46.451 45.100 0.012 0.000 0.670 117 G HN 2.304 nan 8.290 nan 0.000 0.528 118 T N -2.797 111.770 114.554 0.020 0.000 2.926 118 T HA 0.612 4.962 4.350 -0.001 0.000 0.289 118 T C -0.058 174.662 174.700 0.035 0.000 1.054 118 T CA -0.234 61.882 62.100 0.028 0.000 1.015 118 T CB 1.936 70.820 68.868 0.027 0.000 1.167 118 T HN 0.225 nan 8.240 nan 0.000 0.526 119 N N 0.313 119.042 118.700 0.049 0.000 3.124 119 N HA 0.359 5.098 4.740 -0.001 0.000 0.284 119 N C 1.229 176.761 175.510 0.037 0.000 1.209 119 N CA 0.727 53.810 53.050 0.054 0.000 1.149 119 N CB -1.006 37.534 38.487 0.087 0.000 1.434 119 N HN 1.217 nan 8.380 nan 0.000 0.529 120 G N 1.024 109.841 108.800 0.027 0.000 2.198 120 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.260 120 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.260 120 G C -0.122 174.789 174.900 0.018 0.000 1.025 120 G CA 0.147 45.259 45.100 0.020 0.000 0.769 120 G HN 0.579 nan 8.290 nan 0.000 0.507 121 E N 0.045 120.257 120.200 0.020 0.000 2.283 121 E HA 0.632 4.982 4.350 -0.001 0.000 0.267 121 E C 0.729 177.338 176.600 0.014 0.000 1.045 121 E CA 0.178 56.588 56.400 0.018 0.000 0.884 121 E CB 1.096 30.809 29.700 0.022 0.000 1.106 121 E HN 0.454 nan 8.360 nan 0.000 0.408 122 T N -1.866 112.695 114.554 0.013 0.000 2.864 122 T HA 0.570 4.920 4.350 -0.001 0.000 0.289 122 T C -0.243 174.468 174.700 0.018 0.000 1.082 122 T CA -0.767 61.339 62.100 0.011 0.000 1.009 122 T CB 1.992 70.860 68.868 -0.000 0.000 1.234 122 T HN 0.386 nan 8.240 nan 0.000 0.526 123 T N -0.625 113.943 114.554 0.022 0.000 2.831 123 T HA 0.713 5.062 4.350 -0.001 0.000 0.287 123 T C -1.151 173.570 174.700 0.035 0.000 1.070 123 T CA -0.445 61.683 62.100 0.046 0.000 1.010 123 T CB 1.690 70.594 68.868 0.059 0.000 1.264 123 T HN 0.873 nan 8.240 nan 0.000 0.532 124 T N 2.070 116.675 114.554 0.085 0.000 2.863 124 T HA 0.579 4.928 4.350 -0.001 0.000 0.285 124 T C -0.734 174.007 174.700 0.069 0.000 1.009 124 T CA -0.737 61.356 62.100 -0.012 0.000 0.989 124 T CB 1.569 70.355 68.868 -0.136 0.000 1.004 124 T HN 0.725 nan 8.240 nan 0.000 0.455 125 Q N 0.643 120.386 119.800 -0.094 0.000 2.240 125 Q HA 0.783 5.122 4.340 -0.001 0.000 0.260 125 Q C 0.477 176.397 176.000 -0.133 0.000 1.018 125 Q CA -1.073 54.736 55.803 0.009 0.000 0.898 125 Q CB 1.534 30.273 28.738 0.002 0.000 1.301 125 Q HN 0.864 nan 8.270 nan 0.000 0.469 126 G N -0.237 108.641 108.800 0.130 0.000 2.507 126 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.205 126 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.205 126 G C 0.361 175.513 174.900 0.421 0.000 0.996 126 G CA -0.029 45.166 45.100 0.157 0.000 0.776 126 G HN 0.493 nan 8.290 nan 0.000 0.532 127 L N 0.682 122.154 121.223 0.415 0.000 2.240 127 L HA 0.166 4.506 4.340 -0.001 0.000 0.211 127 L C 0.528 177.498 176.870 0.167 0.000 1.106 127 L CA 0.374 55.376 54.840 0.270 0.000 0.793 127 L CB -0.278 41.885 42.059 0.173 0.000 0.927 127 L HN 0.071 nan 8.230 nan 0.000 0.446 128 D N 1.113 121.595 120.400 0.137 0.000 2.434 128 D HA 0.194 4.833 4.640 -0.001 0.000 0.252 128 D C 1.259 177.607 176.300 0.079 0.000 1.185 128 D CA 1.130 55.183 54.000 0.088 0.000 0.886 128 D CB 0.859 41.698 40.800 0.066 0.000 1.148 128 D HN 0.281 nan 8.370 nan 0.000 0.483 129 G N 2.050 110.886 108.800 0.060 0.000 2.166 129 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.260 129 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.260 129 G C 1.053 175.989 174.900 0.059 0.000 0.986 129 G CA 0.599 45.726 45.100 0.044 0.000 0.683 129 G HN 0.514 nan 8.290 nan 0.000 0.527 130 L N 1.205 122.488 121.223 0.099 0.000 2.079 130 L HA 0.058 4.397 4.340 -0.001 0.000 0.210 130 L C 2.734 179.664 176.870 0.098 0.000 1.081 130 L CA 3.123 58.047 54.840 0.139 0.000 0.752 130 L CB -0.853 41.323 42.059 0.196 0.000 0.896 130 L HN 0.392 nan 8.230 nan 0.000 0.433 131 S N -0.931 114.808 115.700 0.064 0.000 2.356 131 S HA -0.205 4.264 4.470 -0.001 0.000 0.223 131 S C 1.847 176.460 174.600 0.022 0.000 1.032 131 S CA 1.512 59.737 58.200 0.043 0.000 1.005 131 S CB -0.215 63.003 63.200 0.029 0.000 0.867 131 S HN 0.596 nan 8.310 nan 0.000 0.449 132 E N 0.997 121.201 120.200 0.006 0.000 2.106 132 E HA -0.011 4.339 4.350 -0.001 0.000 0.192 132 E C 2.342 178.901 176.600 -0.068 0.000 0.984 132 E CA 0.971 57.358 56.400 -0.023 0.000 0.806 132 E CB -0.203 29.482 29.700 -0.026 0.000 0.750 132 E HN 0.482 nan 8.360 nan 0.000 0.458 133 R N -0.358 120.096 120.500 -0.077 0.000 2.075 133 R HA -0.057 4.283 4.340 -0.001 0.000 0.232 133 R C 2.372 178.528 176.300 -0.241 0.000 1.126 133 R CA 1.332 57.292 56.100 -0.232 0.000 0.963 133 R CB -0.640 29.599 30.300 -0.102 0.000 0.858 133 R HN 0.237 nan 8.270 nan 0.000 0.435 134 C N 0.168 119.488 119.300 0.033 0.000 2.429 134 C HA -0.050 4.409 4.460 -0.001 0.000 0.277 134 C C 2.952 177.991 174.990 0.082 0.000 1.262 134 C CA 0.806 59.914 59.018 0.151 0.000 1.733 134 C CB -0.885 26.937 27.740 0.137 0.000 2.010 134 C HN 0.605 nan 8.230 nan 0.000 0.483 135 A N -0.230 122.603 122.820 0.022 0.000 1.902 135 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 135 A C 2.046 179.633 177.584 0.004 0.000 1.181 135 A CA 2.211 54.257 52.037 0.015 0.000 0.623 135 A CB -0.644 18.357 19.000 0.001 0.000 0.818 135 A HN 0.611 nan 8.150 nan 0.000 0.443 136 Q N -1.436 118.328 119.800 -0.060 0.000 2.083 136 Q HA -0.132 4.207 4.340 -0.001 0.000 0.198 136 Q C 1.699 177.712 176.000 0.022 0.000 0.969 136 Q CA 1.782 57.546 55.803 -0.066 0.000 0.838 136 Q CB -0.502 28.134 28.738 -0.169 0.000 0.900 136 Q HN 0.684 nan 8.270 nan 0.000 0.436 137 Y N 0.274 120.612 120.300 0.063 0.000 2.200 137 Y HA -0.105 4.444 4.550 -0.002 0.000 0.290 137 Y C 2.176 178.071 175.900 -0.007 0.000 1.137 137 Y CA 1.429 59.541 58.100 0.020 0.000 1.163 137 Y CB -0.594 37.867 38.460 0.003 0.000 0.988 137 Y HN 0.112 nan 8.280 nan 0.000 0.518 138 K N 1.139 121.640 120.400 0.169 0.000 2.032 138 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 138 K C 2.117 178.758 176.600 0.069 0.000 1.048 138 K CA 1.865 58.209 56.287 0.095 0.000 0.927 138 K CB -0.298 32.248 32.500 0.076 0.000 0.712 138 K HN 0.196 nan 8.250 nan 0.000 0.441 139 K N -0.084 120.356 120.400 0.067 0.000 2.147 139 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 139 K C 0.310 176.945 176.600 0.059 0.000 1.049 139 K CA 1.718 58.036 56.287 0.053 0.000 0.936 139 K CB -0.004 32.522 32.500 0.044 0.000 0.722 139 K HN 0.166 nan 8.250 nan 0.000 0.446 140 D N -0.735 119.715 120.400 0.083 0.000 2.325 140 D HA 0.100 4.739 4.640 -0.001 0.000 0.234 140 D C 0.760 177.054 176.300 -0.010 0.000 1.122 140 D CA 0.803 54.844 54.000 0.068 0.000 0.850 140 D CB 0.828 41.717 40.800 0.149 0.000 0.921 140 D HN 0.527 nan 8.370 nan 0.000 0.513 141 G N 0.056 108.857 108.800 0.003 0.000 2.201 141 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.212 141 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.212 141 G C 0.528 175.407 174.900 -0.036 0.000 0.994 141 G CA -0.048 45.039 45.100 -0.021 0.000 0.644 141 G HN 0.572 nan 8.290 nan 0.000 0.508 142 A N 0.139 122.932 122.820 -0.045 0.000 2.327 142 A HA 0.660 4.979 4.320 -0.001 0.000 0.283 142 A C 0.684 178.262 177.584 -0.010 0.000 1.127 142 A CA 0.535 52.519 52.037 -0.089 0.000 0.810 142 A CB 0.565 19.465 19.000 -0.167 0.000 1.066 142 A HN 0.113 nan 8.150 nan 0.000 0.492 143 D N -0.088 120.324 120.400 0.020 0.000 2.498 143 D HA 0.208 4.848 4.640 -0.001 0.000 0.223 143 D C -0.415 176.018 176.300 0.221 0.000 1.125 143 D CA 0.786 54.859 54.000 0.122 0.000 0.835 143 D CB 0.451 41.343 40.800 0.152 0.000 1.086 143 D HN 0.535 nan 8.370 nan 0.000 0.510 144 F N 0.160 120.113 119.950 0.005 0.000 2.643 144 F HA 0.808 5.333 4.527 -0.002 0.000 0.314 144 F C -1.333 174.487 175.800 0.033 0.000 1.096 144 F CA -1.553 56.456 58.000 0.015 0.000 0.953 144 F CB 1.201 40.200 39.000 -0.001 0.000 1.345 144 F HN -0.190 nan 8.300 nan 0.000 0.468 145 A N 1.738 124.679 122.820 0.201 0.000 2.435 145 A HA 0.821 5.140 4.320 -0.001 0.000 0.296 145 A C -1.549 176.222 177.584 0.312 0.000 1.147 145 A CA -0.902 51.222 52.037 0.146 0.000 0.775 145 A CB 1.990 21.161 19.000 0.285 0.000 1.340 145 A HN 0.802 nan 8.150 nan 0.000 0.427 146 K N 1.051 121.587 120.400 0.227 0.000 2.443 146 K HA 0.385 4.705 4.320 -0.001 0.000 0.252 146 K C -2.265 174.405 176.600 0.116 0.000 0.933 146 K CA -0.346 56.063 56.287 0.202 0.000 0.792 146 K CB 1.665 34.230 32.500 0.108 0.000 1.185 146 K HN 0.802 nan 8.250 nan 0.000 0.425 147 W N 6.421 127.565 121.300 -0.261 0.000 2.968 147 W HA 0.369 5.028 4.660 -0.001 0.000 0.337 147 W C -1.530 174.815 176.519 -0.290 0.000 1.060 147 W CA -0.570 56.468 57.345 -0.512 0.000 1.240 147 W CB 1.218 29.789 29.460 -1.482 0.000 1.370 147 W HN 0.711 nan 8.180 nan 0.000 0.459 148 R N 5.255 125.635 120.500 -0.200 0.000 2.387 148 R HA 0.633 4.972 4.340 -0.001 0.000 0.314 148 R C -1.276 174.980 176.300 -0.073 0.000 0.958 148 R CA -0.046 56.013 56.100 -0.068 0.000 0.846 148 R CB 1.020 31.273 30.300 -0.078 0.000 1.147 148 R HN 0.437 nan 8.270 nan 0.000 0.447 149 C N 3.987 123.323 119.300 0.060 0.000 2.411 149 C HA 0.624 5.083 4.460 -0.001 0.000 0.330 149 C C -0.523 174.482 174.990 0.025 0.000 1.224 149 C CA -0.527 58.529 59.018 0.064 0.000 1.770 149 C CB 1.533 29.347 27.740 0.124 0.000 2.297 149 C HN 0.570 nan 8.230 nan 0.000 0.507 150 V N 4.683 124.603 119.914 0.011 0.000 2.531 150 V HA 0.579 4.698 4.120 -0.001 0.000 0.301 150 V C -0.423 175.676 176.094 0.008 0.000 1.034 150 V CA -0.331 61.973 62.300 0.007 0.000 0.865 150 V CB 1.455 33.276 31.823 -0.003 0.000 0.995 150 V HN 0.691 nan 8.190 nan 0.000 0.424 151 L N 3.832 125.058 121.223 0.006 0.000 2.354 151 L HA 0.704 5.044 4.340 -0.001 0.000 0.269 151 L C -0.457 176.410 176.870 -0.006 0.000 1.005 151 L CA -0.712 54.129 54.840 0.001 0.000 0.819 151 L CB 2.454 44.511 42.059 -0.004 0.000 1.311 151 L HN 0.547 nan 8.230 nan 0.000 0.423 152 K N 1.935 122.329 120.400 -0.010 0.000 2.371 152 K HA 0.606 4.926 4.320 -0.001 0.000 0.251 152 K C -1.249 175.323 176.600 -0.045 0.000 0.934 152 K CA -0.583 55.693 56.287 -0.018 0.000 0.798 152 K CB 1.878 34.377 32.500 -0.001 0.000 1.204 152 K HN 0.481 nan 8.250 nan 0.000 0.427 153 I N 3.300 123.812 120.570 -0.097 0.000 2.325 153 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 153 I C 0.574 176.630 176.117 -0.102 0.000 1.019 153 I CA -0.082 61.115 61.300 -0.171 0.000 1.302 153 I CB 1.381 39.093 38.000 -0.481 0.000 1.401 153 I HN 0.799 nan 8.210 nan 0.000 0.485 154 G N 4.182 112.942 108.800 -0.068 0.000 2.782 154 G HA2 0.237 4.197 3.960 -0.001 0.000 0.304 154 G HA3 0.237 4.197 3.960 -0.001 0.000 0.304 154 G C 0.324 175.174 174.900 -0.083 0.000 1.315 154 G CA -0.328 44.739 45.100 -0.054 0.000 0.791 154 G HN 0.636 nan 8.290 nan 0.000 0.519 155 E N -0.999 119.097 120.200 -0.173 0.000 2.153 155 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 155 E C 0.492 176.932 176.600 -0.266 0.000 0.988 155 E CA 1.408 57.629 56.400 -0.298 0.000 0.811 155 E CB -0.130 29.252 29.700 -0.531 0.000 0.746 155 E HN 0.411 nan 8.360 nan 0.000 0.466 156 H N 0.385 119.462 119.070 0.011 0.000 2.767 156 H HA 0.264 4.820 4.556 -0.001 0.000 0.260 156 H C -0.178 175.156 175.328 0.011 0.000 1.172 156 H CA 0.525 56.580 56.048 0.012 0.000 1.048 156 H CB 0.736 30.506 29.762 0.012 0.000 1.697 156 H HN 0.216 nan 8.280 nan 0.000 0.606 157 T N -1.829 112.771 114.554 0.076 0.000 2.903 157 T HA 0.516 4.866 4.350 -0.001 0.000 0.299 157 T C -3.213 171.496 174.700 0.014 0.000 1.093 157 T CA -2.393 59.734 62.100 0.044 0.000 1.002 157 T CB 3.139 72.022 68.868 0.026 0.000 1.127 157 T HN -0.245 nan 8.240 nan 0.000 0.488 158 P HA 0.290 nan 4.420 nan 0.000 0.276 158 P C 0.014 177.334 177.300 0.032 0.000 1.230 158 P CA -0.343 62.767 63.100 0.016 0.000 0.776 158 P CB 0.604 32.304 31.700 0.001 0.000 0.888 159 S N 1.861 117.582 115.700 0.035 0.000 2.645 159 S HA 0.443 4.913 4.470 -0.001 0.000 0.266 159 S C 1.475 176.090 174.600 0.025 0.000 1.258 159 S CA -0.033 58.189 58.200 0.037 0.000 0.990 159 S CB 0.665 63.886 63.200 0.035 0.000 0.967 159 S HN 0.431 nan 8.310 nan 0.000 0.556 160 A N 0.713 123.547 122.820 0.023 0.000 1.908 160 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 160 A C 2.035 179.627 177.584 0.014 0.000 1.181 160 A CA 1.687 53.734 52.037 0.016 0.000 0.627 160 A CB -1.088 17.922 19.000 0.016 0.000 0.818 160 A HN 0.946 nan 8.150 nan 0.000 0.445 161 L N -0.195 121.038 121.223 0.015 0.000 1.994 161 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 161 L C 2.660 179.540 176.870 0.016 0.000 1.071 161 L CA 2.387 57.236 54.840 0.016 0.000 0.745 161 L CB -0.966 41.103 42.059 0.016 0.000 0.892 161 L HN 0.332 nan 8.230 nan 0.000 0.431 162 A N -0.210 122.621 122.820 0.017 0.000 1.908 162 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 162 A C 2.296 179.887 177.584 0.012 0.000 1.181 162 A CA 2.208 54.255 52.037 0.017 0.000 0.627 162 A CB -0.929 18.082 19.000 0.018 0.000 0.818 162 A HN 0.548 nan 8.150 nan 0.000 0.445 163 I N -0.982 119.592 120.570 0.007 0.000 2.179 163 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 163 I C 2.783 178.896 176.117 -0.005 0.000 1.088 163 I CA 1.688 62.986 61.300 -0.003 0.000 1.357 163 I CB -0.336 37.660 38.000 -0.008 0.000 1.051 163 I HN 0.410 nan 8.210 nan 0.000 0.409 164 M N 0.891 120.492 119.600 0.001 0.000 2.086 164 M HA -0.229 4.250 4.480 -0.001 0.000 0.261 164 M C 2.212 178.515 176.300 0.005 0.000 1.067 164 M CA 2.101 57.402 55.300 0.003 0.000 1.116 164 M CB -0.672 31.933 32.600 0.009 0.000 1.348 164 M HN 0.157 nan 8.290 nan 0.000 0.407 165 E N 0.885 121.093 120.200 0.013 0.000 2.051 165 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 165 E C 1.646 178.257 176.600 0.019 0.000 0.991 165 E CA 1.942 58.354 56.400 0.020 0.000 0.799 165 E CB -0.561 29.156 29.700 0.028 0.000 0.748 165 E HN 0.553 nan 8.360 nan 0.000 0.449 166 N N 0.119 118.831 118.700 0.020 0.000 2.166 166 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 166 N C 1.668 177.171 175.510 -0.012 0.000 1.019 166 N CA 1.430 54.498 53.050 0.030 0.000 0.856 166 N CB -0.272 38.233 38.487 0.031 0.000 0.993 166 N HN 0.329 nan 8.380 nan 0.000 0.426 167 A N 1.228 124.025 122.820 -0.038 0.000 1.930 167 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 167 A C 2.121 179.630 177.584 -0.125 0.000 1.175 167 A CA 1.560 53.547 52.037 -0.084 0.000 0.627 167 A CB -0.684 18.274 19.000 -0.070 0.000 0.815 167 A HN 0.310 nan 8.150 nan 0.000 0.443 168 N N -0.416 118.232 118.700 -0.087 0.000 2.142 168 N HA -0.120 4.620 4.740 -0.001 0.000 0.186 168 N C 1.544 176.923 175.510 -0.219 0.000 1.023 168 N CA 1.516 54.492 53.050 -0.123 0.000 0.852 168 N CB -0.278 38.207 38.487 -0.003 0.000 0.998 168 N HN 0.145 nan 8.380 nan 0.000 0.424 169 V N 0.314 120.154 119.914 -0.123 0.000 2.515 169 V HA -0.070 4.050 4.120 -0.001 0.000 0.250 169 V C 1.990 177.878 176.094 -0.344 0.000 1.058 169 V CA 1.217 63.431 62.300 -0.144 0.000 1.064 169 V CB -0.344 31.513 31.823 0.057 0.000 0.675 169 V HN 0.354 nan 8.190 nan 0.000 0.461 170 L N -0.061 120.992 121.223 -0.282 0.000 2.093 170 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 170 L C 2.710 179.408 176.870 -0.287 0.000 1.085 170 L CA 1.518 56.177 54.840 -0.302 0.000 0.755 170 L CB -0.702 41.263 42.059 -0.157 0.000 0.904 170 L HN 0.426 nan 8.230 nan 0.000 0.435 171 A N -0.449 122.137 122.820 -0.390 0.000 1.898 171 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 171 A C 2.359 179.629 177.584 -0.523 0.000 1.181 171 A CA 1.031 52.761 52.037 -0.511 0.000 0.620 171 A CB -0.314 18.198 19.000 -0.813 0.000 0.819 171 A HN 0.209 nan 8.150 nan 0.000 0.442 172 R N -1.327 118.859 120.500 -0.523 0.000 2.081 172 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 172 R C 2.082 178.235 176.300 -0.246 0.000 1.131 172 R CA 1.757 57.688 56.100 -0.282 0.000 0.960 172 R CB -1.074 29.117 30.300 -0.181 0.000 0.856 172 R HN 0.796 nan 8.270 nan 0.000 0.436 173 Y N 0.953 120.939 120.300 -0.523 0.000 2.181 173 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 173 Y C 2.132 177.850 175.900 -0.302 0.000 1.146 173 Y CA 1.322 59.080 58.100 -0.570 0.000 1.164 173 Y CB -0.502 37.232 38.460 -1.210 0.000 0.982 173 Y HN 0.019 nan 8.280 nan 0.000 0.515 174 A N -0.385 121.998 122.820 -0.729 0.000 1.898 174 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 174 A C 2.526 179.909 177.584 -0.335 0.000 1.181 174 A CA 1.808 53.452 52.037 -0.654 0.000 0.620 174 A CB -1.445 17.323 19.000 -0.387 0.000 0.819 174 A HN 0.556 nan 8.150 nan 0.000 0.442 175 S N -0.256 115.315 115.700 -0.215 0.000 2.356 175 S HA -0.139 4.330 4.470 -0.001 0.000 0.223 175 S C 1.911 176.467 174.600 -0.074 0.000 1.032 175 S CA 1.561 59.711 58.200 -0.083 0.000 1.005 175 S CB -0.520 62.675 63.200 -0.008 0.000 0.867 175 S HN 0.488 nan 8.310 nan 0.000 0.449 176 I N 0.861 121.374 120.570 -0.095 0.000 2.226 176 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 176 I C 2.570 178.658 176.117 -0.048 0.000 1.100 176 I CA 0.810 62.083 61.300 -0.046 0.000 1.374 176 I CB -0.570 37.421 38.000 -0.015 0.000 1.057 176 I HN 0.425 nan 8.210 nan 0.000 0.413 177 C N 0.458 119.684 119.300 -0.123 0.000 2.436 177 C HA -0.178 4.281 4.460 -0.001 0.000 0.277 177 C C 2.857 177.821 174.990 -0.044 0.000 1.241 177 C CA 0.890 59.854 59.018 -0.090 0.000 1.721 177 C CB -1.091 26.514 27.740 -0.225 0.000 2.043 177 C HN 0.517 nan 8.230 nan 0.000 0.472 178 Q N -0.131 119.634 119.800 -0.059 0.000 2.170 178 Q HA -0.199 4.140 4.340 -0.001 0.000 0.203 178 Q C 2.218 178.219 176.000 0.002 0.000 0.976 178 Q CA 1.041 56.840 55.803 -0.006 0.000 0.858 178 Q CB -0.277 28.471 28.738 0.016 0.000 0.907 178 Q HN 0.675 nan 8.270 nan 0.000 0.433 179 Q N 0.172 119.970 119.800 -0.003 0.000 2.364 179 Q HA -0.029 4.310 4.340 -0.001 0.000 0.207 179 Q C 0.783 176.788 176.000 0.009 0.000 0.970 179 Q CA 0.789 56.594 55.803 0.003 0.000 0.888 179 Q CB 0.119 28.861 28.738 0.006 0.000 0.951 179 Q HN 0.426 nan 8.270 nan 0.000 0.469 180 N N -0.871 117.838 118.700 0.015 0.000 2.234 180 N HA 0.112 4.851 4.740 -0.001 0.000 0.227 180 N C 0.433 175.964 175.510 0.035 0.000 1.151 180 N CA 0.627 53.693 53.050 0.027 0.000 0.865 180 N CB 1.463 39.973 38.487 0.038 0.000 1.066 180 N HN 0.259 nan 8.380 nan 0.000 0.515 181 G N 1.156 109.974 108.800 0.030 0.000 2.143 181 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.248 181 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.248 181 G C -0.087 174.848 174.900 0.058 0.000 0.991 181 G CA -0.154 44.970 45.100 0.040 0.000 0.689 181 G HN 0.235 nan 8.290 nan 0.000 0.522 182 I N 1.090 121.694 120.570 0.056 0.000 2.336 182 I HA 0.348 4.518 4.170 -0.001 0.000 0.292 182 I C 0.832 176.989 176.117 0.066 0.000 0.991 182 I CA -1.161 60.184 61.300 0.075 0.000 1.227 182 I CB 1.497 39.545 38.000 0.079 0.000 1.366 182 I HN -0.140 nan 8.210 nan 0.000 0.466 183 V N 9.628 129.610 119.914 0.114 0.000 2.439 183 V HA 0.162 4.282 4.120 -0.001 0.000 0.271 183 V C -1.862 174.292 176.094 0.100 0.000 1.040 183 V CA -1.067 61.288 62.300 0.092 0.000 1.002 183 V CB 0.851 32.729 31.823 0.091 0.000 1.000 183 V HN 0.578 nan 8.190 nan 0.000 0.477 184 P HA 0.377 nan 4.420 nan 0.000 0.290 184 P C -0.688 176.655 177.300 0.071 0.000 1.276 184 P CA -0.347 62.717 63.100 -0.060 0.000 0.808 184 P CB 1.350 32.754 31.700 -0.492 0.000 0.966 185 I N 3.624 124.347 120.570 0.255 0.000 2.307 185 I HA 0.158 4.327 4.170 -0.001 0.000 0.289 185 I C 0.305 176.573 176.117 0.252 0.000 1.021 185 I CA -1.030 60.380 61.300 0.183 0.000 1.224 185 I CB 1.513 39.627 38.000 0.190 0.000 1.376 185 I HN 0.013 nan 8.210 nan 0.000 0.470 186 V N 6.622 126.613 119.914 0.130 0.000 2.427 186 V HA 0.086 4.205 4.120 -0.001 0.000 0.268 186 V C 0.463 176.588 176.094 0.051 0.000 1.046 186 V CA -0.148 62.215 62.300 0.105 0.000 0.970 186 V CB 0.718 32.513 31.823 -0.046 0.000 1.001 186 V HN 0.726 nan 8.190 nan 0.000 0.476 187 E N 8.285 128.536 120.200 0.085 0.000 2.346 187 E HA 0.349 4.699 4.350 -0.001 0.000 0.239 187 E C -2.588 174.042 176.600 0.051 0.000 0.943 187 E CA -1.887 54.547 56.400 0.058 0.000 0.751 187 E CB 1.769 31.515 29.700 0.078 0.000 1.241 187 E HN 0.472 nan 8.360 nan 0.000 0.423 188 P HA 0.178 nan 4.420 nan 0.000 0.212 188 P C -0.811 176.499 177.300 0.016 0.000 1.860 188 P CA -0.352 62.754 63.100 0.010 0.000 1.135 188 P CB 0.177 31.862 31.700 -0.026 0.000 1.801 189 E N 3.403 123.619 120.200 0.028 0.000 2.299 189 E HA 0.169 4.518 4.350 -0.001 0.000 0.272 189 E C -0.598 176.014 176.600 0.021 0.000 1.043 189 E CA -0.414 56.005 56.400 0.032 0.000 0.895 189 E CB 0.303 30.026 29.700 0.038 0.000 1.011 189 E HN 0.362 nan 8.360 nan 0.000 0.432 190 I N 6.492 127.074 120.570 0.020 0.000 2.297 190 I HA 0.141 4.311 4.170 -0.001 0.000 0.291 190 I C 0.156 176.278 176.117 0.009 0.000 1.033 190 I CA -0.650 60.653 61.300 0.004 0.000 1.253 190 I CB 0.747 38.744 38.000 -0.006 0.000 1.396 190 I HN 0.489 nan 8.210 nan 0.000 0.476 191 L N 8.639 129.866 121.223 0.007 0.000 2.483 191 L HA 0.102 4.442 4.340 -0.001 0.000 0.276 191 L C -1.048 175.825 176.870 0.005 0.000 1.213 191 L CA -0.928 53.920 54.840 0.013 0.000 0.843 191 L CB 0.244 42.318 42.059 0.024 0.000 1.107 191 L HN 0.471 nan 8.230 nan 0.000 0.487 192 P HA 0.029 nan 4.420 nan 0.000 0.249 192 P C -0.353 176.844 177.300 -0.171 0.000 1.229 192 P CA -0.092 62.888 63.100 -0.201 0.000 0.788 192 P CB 0.094 31.444 31.700 -0.584 0.000 1.072 193 D N 0.934 121.341 120.400 0.013 0.000 2.488 193 D HA 0.372 5.011 4.640 -0.001 0.000 0.238 193 D C 1.297 177.699 176.300 0.169 0.000 1.138 193 D CA 1.753 55.815 54.000 0.104 0.000 0.873 193 D CB -0.010 40.851 40.800 0.101 0.000 1.183 193 D HN 0.253 nan 8.370 nan 0.000 0.458 194 G N 1.794 110.663 108.800 0.114 0.000 2.408 194 G HA2 0.005 3.965 3.960 -0.001 0.000 0.682 194 G HA3 0.005 3.965 3.960 -0.001 0.000 0.682 194 G C -0.513 174.378 174.900 -0.016 0.000 1.303 194 G CA -0.219 44.957 45.100 0.127 0.000 0.966 194 G HN 0.541 nan 8.290 nan 0.000 0.560 195 D N -0.725 119.683 120.400 0.013 0.000 2.424 195 D HA 0.067 4.707 4.640 -0.001 0.000 0.220 195 D C 0.913 177.169 176.300 -0.073 0.000 1.150 195 D CA 0.179 54.146 54.000 -0.054 0.000 0.831 195 D CB -0.619 40.181 40.800 0.001 0.000 0.981 195 D HN 0.840 nan 8.370 nan 0.000 0.500 196 H N 0.546 119.624 119.070 0.013 0.000 2.757 196 H HA 0.237 4.793 4.556 -0.001 0.000 0.370 196 H C -0.010 175.336 175.328 0.030 0.000 1.172 196 H CA -0.066 55.990 56.048 0.014 0.000 1.426 196 H CB 0.508 30.272 29.762 0.003 0.000 1.438 196 H HN 0.042 nan 8.280 nan 0.000 0.612 197 D N 1.095 121.560 120.400 0.108 0.000 2.511 197 D HA 0.005 4.645 4.640 -0.001 0.000 0.276 197 D C 1.414 177.730 176.300 0.027 0.000 1.220 197 D CA -0.865 53.193 54.000 0.097 0.000 1.077 197 D CB 0.709 41.617 40.800 0.180 0.000 1.126 197 D HN 0.420 nan 8.370 nan 0.000 0.583 198 L N -0.222 120.897 121.223 -0.173 0.000 2.017 198 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 198 L C 2.042 178.874 176.870 -0.064 0.000 1.073 198 L CA 1.927 56.571 54.840 -0.328 0.000 0.745 198 L CB -0.715 40.823 42.059 -0.868 0.000 0.894 198 L HN 0.406 nan 8.230 nan 0.000 0.432 199 K N -1.059 119.341 120.400 -0.000 0.000 2.103 199 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 199 K C 2.257 178.912 176.600 0.093 0.000 1.048 199 K CA 1.432 57.749 56.287 0.049 0.000 0.930 199 K CB -0.219 32.299 32.500 0.030 0.000 0.716 199 K HN 0.125 nan 8.250 nan 0.000 0.444 200 R N 1.348 121.904 120.500 0.093 0.000 2.073 200 R HA -0.129 4.210 4.340 -0.001 0.000 0.234 200 R C 2.307 178.681 176.300 0.122 0.000 1.134 200 R CA 1.705 57.870 56.100 0.108 0.000 0.952 200 R CB -1.194 29.174 30.300 0.113 0.000 0.850 200 R HN 0.345 nan 8.270 nan 0.000 0.433 201 C N 0.380 119.756 119.300 0.127 0.000 2.429 201 C HA -0.081 4.378 4.460 -0.001 0.000 0.277 201 C C 2.673 177.708 174.990 0.075 0.000 1.262 201 C CA 1.447 60.513 59.018 0.081 0.000 1.733 201 C CB -0.978 26.831 27.740 0.115 0.000 2.010 201 C HN 0.681 nan 8.230 nan 0.000 0.483 202 Q N -1.477 118.381 119.800 0.096 0.000 2.084 202 Q HA -0.247 4.092 4.340 -0.001 0.000 0.202 202 Q C 2.092 178.166 176.000 0.123 0.000 0.978 202 Q CA 2.210 58.076 55.803 0.106 0.000 0.844 202 Q CB -0.496 28.324 28.738 0.136 0.000 0.898 202 Q HN 0.873 nan 8.270 nan 0.000 0.426 203 Y N 0.289 120.607 120.300 0.031 0.000 2.114 203 Y HA -0.246 4.303 4.550 -0.001 0.000 0.284 203 Y C 2.013 177.922 175.900 0.015 0.000 1.143 203 Y CA 1.767 59.883 58.100 0.026 0.000 1.135 203 Y CB -0.375 38.097 38.460 0.021 0.000 0.980 203 Y HN -0.056 nan 8.280 nan 0.000 0.499 204 V N -0.514 119.440 119.914 0.066 0.000 2.343 204 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 204 V C 2.257 178.306 176.094 -0.075 0.000 1.051 204 V CA 2.383 64.658 62.300 -0.041 0.000 1.036 204 V CB -1.201 30.622 31.823 -0.000 0.000 0.654 204 V HN 0.482 nan 8.190 nan 0.000 0.451 205 T N -0.215 114.322 114.554 -0.029 0.000 2.746 205 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 205 T C 1.801 176.480 174.700 -0.035 0.000 1.039 205 T CA 1.738 63.828 62.100 -0.016 0.000 1.142 205 T CB -0.248 68.631 68.868 0.019 0.000 0.866 205 T HN 0.620 nan 8.240 nan 0.000 0.444 206 E N 0.637 120.803 120.200 -0.057 0.000 2.110 206 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 206 E C 2.398 178.933 176.600 -0.107 0.000 0.988 206 E CA 0.716 57.078 56.400 -0.064 0.000 0.804 206 E CB 0.017 29.680 29.700 -0.062 0.000 0.745 206 E HN 0.236 nan 8.360 nan 0.000 0.458 207 K N 0.577 120.854 120.400 -0.206 0.000 2.057 207 K HA -0.061 4.259 4.320 -0.001 0.000 0.206 207 K C 2.244 178.786 176.600 -0.097 0.000 1.050 207 K CA 0.616 56.787 56.287 -0.194 0.000 0.935 207 K CB -0.523 31.798 32.500 -0.300 0.000 0.715 207 K HN 0.053 nan 8.250 nan 0.000 0.439 208 V N 2.008 121.874 119.914 -0.079 0.000 2.295 208 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 208 V C 2.444 178.518 176.094 -0.033 0.000 1.049 208 V CA 1.428 63.699 62.300 -0.048 0.000 1.024 208 V CB -0.434 31.366 31.823 -0.038 0.000 0.648 208 V HN 0.184 nan 8.190 nan 0.000 0.447 209 L N -0.024 121.194 121.223 -0.008 0.000 2.141 209 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 209 L C 2.703 179.637 176.870 0.107 0.000 1.094 209 L CA 1.370 56.241 54.840 0.051 0.000 0.763 209 L CB -0.797 41.316 42.059 0.089 0.000 0.908 209 L HN 0.372 nan 8.230 nan 0.000 0.437 210 A N 0.194 123.047 122.820 0.055 0.000 1.902 210 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 210 A C 2.540 180.152 177.584 0.047 0.000 1.181 210 A CA 1.711 53.786 52.037 0.065 0.000 0.623 210 A CB -0.581 18.428 19.000 0.015 0.000 0.818 210 A HN 0.393 nan 8.150 nan 0.000 0.443 211 A N -0.674 122.147 122.820 0.002 0.000 1.898 211 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 211 A C 2.224 179.779 177.584 -0.048 0.000 1.181 211 A CA 1.605 53.632 52.037 -0.016 0.000 0.620 211 A CB -0.875 18.110 19.000 -0.027 0.000 0.819 211 A HN 0.345 nan 8.150 nan 0.000 0.442 212 V N -1.375 118.481 119.914 -0.097 0.000 2.287 212 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 212 V C 2.373 178.263 176.094 -0.340 0.000 1.053 212 V CA 2.111 64.268 62.300 -0.239 0.000 1.027 212 V CB -0.980 30.638 31.823 -0.342 0.000 0.646 212 V HN 0.678 nan 8.190 nan 0.000 0.447 213 Y N 0.071 120.350 120.300 -0.035 0.000 2.373 213 Y HA -0.137 4.412 4.550 -0.002 0.000 0.293 213 Y C 2.393 178.287 175.900 -0.011 0.000 1.129 213 Y CA 1.591 59.675 58.100 -0.027 0.000 1.226 213 Y CB -0.288 38.158 38.460 -0.024 0.000 1.000 213 Y HN 0.159 nan 8.280 nan 0.000 0.549 214 K N 0.822 121.274 120.400 0.086 0.000 2.057 214 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 214 K C 2.141 178.762 176.600 0.035 0.000 1.050 214 K CA 1.368 57.691 56.287 0.059 0.000 0.935 214 K CB -0.608 31.917 32.500 0.041 0.000 0.715 214 K HN 0.152 nan 8.250 nan 0.000 0.439 215 A N 0.761 123.583 122.820 0.004 0.000 1.902 215 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 215 A C 2.230 179.838 177.584 0.041 0.000 1.181 215 A CA 1.529 53.584 52.037 0.030 0.000 0.623 215 A CB -0.701 18.269 19.000 -0.051 0.000 0.818 215 A HN 0.314 nan 8.150 nan 0.000 0.443 216 L N -0.591 120.602 121.223 -0.050 0.000 2.083 216 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 216 L C 2.917 179.811 176.870 0.041 0.000 1.083 216 L CA 1.506 56.324 54.840 -0.037 0.000 0.752 216 L CB -0.455 41.556 42.059 -0.079 0.000 0.899 216 L HN 0.530 nan 8.230 nan 0.000 0.433 217 S N -0.188 115.546 115.700 0.058 0.000 2.355 217 S HA -0.188 4.281 4.470 -0.001 0.000 0.222 217 S C 1.607 176.195 174.600 -0.020 0.000 1.031 217 S CA 1.492 59.728 58.200 0.059 0.000 0.993 217 S CB -0.165 63.078 63.200 0.072 0.000 0.859 217 S HN 0.390 nan 8.310 nan 0.000 0.453 218 D N 0.530 120.906 120.400 -0.041 0.000 2.178 218 D HA -0.070 4.570 4.640 -0.001 0.000 0.201 218 D C 1.247 177.253 176.300 -0.489 0.000 0.980 218 D CA 1.072 54.964 54.000 -0.180 0.000 0.842 218 D CB -0.434 40.308 40.800 -0.096 0.000 0.948 218 D HN 0.616 nan 8.370 nan 0.000 0.472 219 H N -0.050 118.816 119.070 -0.340 0.000 2.524 219 H HA 0.044 4.599 4.556 -0.002 0.000 0.280 219 H C -0.011 175.149 175.328 -0.279 0.000 1.018 219 H CA 0.075 55.915 56.048 -0.346 0.000 1.165 219 H CB 0.111 29.773 29.762 -0.166 0.000 1.411 219 H HN 0.274 nan 8.280 nan 0.000 0.569 220 H N -0.566 118.562 119.070 0.097 0.000 2.770 220 H HA -0.155 4.400 4.556 -0.001 0.000 0.309 220 H C 0.254 175.639 175.328 0.095 0.000 1.206 220 H CA 0.332 56.429 56.048 0.083 0.000 1.147 220 H CB -2.134 27.667 29.762 0.064 0.000 1.422 220 H HN 0.300 nan 8.280 nan 0.000 0.420 221 I N 0.738 121.398 120.570 0.149 0.000 2.496 221 I HA -0.054 4.116 4.170 -0.001 0.000 0.285 221 I C 1.172 177.394 176.117 0.175 0.000 1.080 221 I CA -0.414 60.958 61.300 0.121 0.000 1.404 221 I CB -0.115 37.907 38.000 0.037 0.000 1.403 221 I HN 0.140 nan 8.210 nan 0.000 0.539 222 Y N 6.753 127.077 120.300 0.040 0.000 2.613 222 Y HA 0.205 4.756 4.550 0.001 0.000 0.354 222 Y C 0.885 176.808 175.900 0.038 0.000 1.063 222 Y CA -0.171 57.954 58.100 0.041 0.000 1.384 222 Y CB 0.413 38.892 38.460 0.031 0.000 1.199 222 Y HN 0.507 nan 8.280 nan 0.000 0.517 223 L N 3.222 124.343 121.223 -0.171 0.000 2.079 223 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 223 L C 1.622 178.284 176.870 -0.346 0.000 1.081 223 L CA 1.515 56.250 54.840 -0.175 0.000 0.752 223 L CB -0.202 41.821 42.059 -0.060 0.000 0.896 223 L HN 0.525 nan 8.230 nan 0.000 0.433 224 E N 0.223 120.003 120.200 -0.700 0.000 2.265 224 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 224 E C 1.670 178.011 176.600 -0.431 0.000 0.996 224 E CA 0.997 57.056 56.400 -0.567 0.000 0.832 224 E CB -0.202 29.141 29.700 -0.595 0.000 0.756 224 E HN 0.426 nan 8.360 nan 0.000 0.491 225 G N 0.565 109.064 108.800 -0.501 0.000 3.702 225 G HA2 0.173 4.133 3.960 -0.001 0.000 0.288 225 G HA3 0.173 4.133 3.960 -0.001 0.000 0.288 225 G C -0.120 174.757 174.900 -0.038 0.000 1.193 225 G CA 0.211 45.289 45.100 -0.037 0.000 0.952 225 G HN 0.202 nan 8.290 nan 0.000 0.544 226 T N -2.336 112.153 114.554 -0.108 0.000 2.841 226 T HA 0.767 5.116 4.350 -0.001 0.000 0.296 226 T C -0.896 173.741 174.700 -0.105 0.000 1.166 226 T CA -0.816 61.236 62.100 -0.079 0.000 1.007 226 T CB 2.256 71.088 68.868 -0.059 0.000 1.253 226 T HN -0.033 nan 8.240 nan 0.000 0.511 227 L N 0.686 121.854 121.223 -0.091 0.000 2.350 227 L HA 0.761 5.100 4.340 -0.001 0.000 0.260 227 L C -1.460 175.350 176.870 -0.100 0.000 1.015 227 L CA -1.356 53.405 54.840 -0.132 0.000 0.821 227 L CB 2.272 44.225 42.059 -0.176 0.000 1.370 227 L HN 0.656 nan 8.230 nan 0.000 0.416 228 L N 2.063 123.194 121.223 -0.154 0.000 2.341 228 L HA 0.458 4.797 4.340 -0.001 0.000 0.278 228 L C -0.587 176.165 176.870 -0.198 0.000 1.005 228 L CA -0.147 54.607 54.840 -0.144 0.000 0.818 228 L CB 1.398 43.366 42.059 -0.152 0.000 1.259 228 L HN 0.518 nan 8.230 nan 0.000 0.418 229 K N 7.224 127.554 120.400 -0.116 0.000 2.499 229 K HA 0.528 4.847 4.320 -0.001 0.000 0.215 229 K C -2.737 173.836 176.600 -0.045 0.000 1.041 229 K CA -1.559 54.672 56.287 -0.093 0.000 1.031 229 K CB 0.869 33.363 32.500 -0.010 0.000 1.479 229 K HN 0.418 nan 8.250 nan 0.000 0.518 230 P HA 0.188 nan 4.420 nan 0.000 0.288 230 P C -1.204 176.201 177.300 0.175 0.000 1.297 230 P CA -0.720 62.397 63.100 0.028 0.000 0.864 230 P CB 1.004 32.699 31.700 -0.008 0.000 1.237 231 N N 0.666 119.464 118.700 0.163 0.000 2.483 231 N HA 0.188 4.928 4.740 -0.001 0.000 0.269 231 N C 0.162 175.810 175.510 0.229 0.000 1.209 231 N CA -0.336 52.822 53.050 0.180 0.000 0.969 231 N CB 0.441 38.984 38.487 0.093 0.000 1.173 231 N HN 0.397 nan 8.380 nan 0.000 0.475 232 M N 0.474 120.157 119.600 0.137 0.000 2.228 232 M HA 0.135 4.614 4.480 -0.001 0.000 0.326 232 M C -0.145 176.158 176.300 0.004 0.000 1.122 232 M CA -0.675 54.608 55.300 -0.029 0.000 1.161 232 M CB 1.058 33.539 32.600 -0.197 0.000 1.437 232 M HN 0.220 nan 8.290 nan 0.000 0.465 233 V N 1.888 121.793 119.914 -0.016 0.000 2.389 233 V HA 0.332 4.451 4.120 -0.001 0.000 0.264 233 V C 0.313 176.380 176.094 -0.045 0.000 1.049 233 V CA -0.154 62.143 62.300 -0.004 0.000 0.932 233 V CB 0.270 32.103 31.823 0.015 0.000 1.011 233 V HN 0.999 nan 8.190 nan 0.000 0.475 234 T N 4.253 118.778 114.554 -0.049 0.000 2.864 234 T HA 0.666 5.015 4.350 -0.001 0.000 0.299 234 T C -3.024 171.605 174.700 -0.119 0.000 1.166 234 T CA -2.012 60.029 62.100 -0.098 0.000 1.007 234 T CB 2.669 71.501 68.868 -0.061 0.000 1.219 234 T HN 0.377 nan 8.240 nan 0.000 0.506 235 P HA 0.352 nan 4.420 nan 0.000 0.274 235 P C 0.567 177.692 177.300 -0.291 0.000 1.256 235 P CA -0.073 62.908 63.100 -0.199 0.000 0.795 235 P CB 0.148 31.798 31.700 -0.084 0.000 1.038 236 G N -0.356 108.038 108.800 -0.677 0.000 2.636 236 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.246 236 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.246 236 G C 0.948 175.677 174.900 -0.284 0.000 1.216 236 G CA -0.127 44.503 45.100 -0.784 0.000 0.854 236 G HN 0.564 nan 8.290 nan 0.000 0.572 237 H N 1.096 120.093 119.070 -0.121 0.000 2.421 237 H HA -0.067 4.488 4.556 -0.001 0.000 0.298 237 H C 2.479 177.776 175.328 -0.053 0.000 1.087 237 H CA 1.421 57.435 56.048 -0.056 0.000 1.330 237 H CB -0.089 29.660 29.762 -0.023 0.000 1.388 237 H HN 0.470 nan 8.280 nan 0.000 0.526 238 A N 0.110 122.962 122.820 0.054 0.000 2.379 238 A HA 0.117 4.437 4.320 -0.001 0.000 0.236 238 A C 0.843 178.421 177.584 -0.010 0.000 1.272 238 A CA -0.297 51.753 52.037 0.022 0.000 0.886 238 A CB -0.593 18.421 19.000 0.024 0.000 0.962 238 A HN 0.356 nan 8.150 nan 0.000 0.504 239 C N 1.328 120.608 119.300 -0.034 0.000 2.632 239 C HA 0.347 4.807 4.460 -0.001 0.000 0.415 239 C C 2.315 177.311 174.990 0.010 0.000 1.332 239 C CA 0.675 59.681 59.018 -0.021 0.000 1.874 239 C CB -0.212 27.516 27.740 -0.019 0.000 2.596 239 C HN 0.700 nan 8.230 nan 0.000 0.590 240 T N 1.909 116.465 114.554 0.003 0.000 2.942 240 T HA -0.053 4.297 4.350 -0.001 0.000 0.265 240 T C 0.808 175.489 174.700 -0.033 0.000 1.062 240 T CA 0.654 62.748 62.100 -0.011 0.000 1.139 240 T CB -0.216 68.642 68.868 -0.016 0.000 0.883 240 T HN 0.854 nan 8.240 nan 0.000 0.468 241 Q N 1.618 121.394 119.800 -0.040 0.000 2.332 241 Q HA 0.202 4.541 4.340 -0.001 0.000 0.263 241 Q C -0.840 175.029 176.000 -0.218 0.000 0.979 241 Q CA -0.058 55.651 55.803 -0.157 0.000 0.885 241 Q CB 0.504 29.125 28.738 -0.195 0.000 1.218 241 Q HN 0.397 nan 8.270 nan 0.000 0.405 242 K N 2.874 123.083 120.400 -0.319 0.000 2.110 242 K HA 0.371 4.690 4.320 -0.001 0.000 0.263 242 K C -1.366 174.954 176.600 -0.466 0.000 0.975 242 K CA -0.426 55.718 56.287 -0.237 0.000 0.895 242 K CB 1.107 33.525 32.500 -0.136 0.000 1.060 242 K HN 0.466 nan 8.250 nan 0.000 0.448 243 Y N -0.410 119.861 120.300 -0.049 0.000 2.545 243 Y HA 0.192 4.742 4.550 -0.001 0.000 0.348 243 Y C 0.442 176.281 175.900 -0.102 0.000 1.002 243 Y CA -0.920 57.153 58.100 -0.045 0.000 1.039 243 Y CB 2.070 40.522 38.460 -0.014 0.000 1.271 243 Y HN 0.658 nan 8.280 nan 0.000 0.467 244 S N -0.946 114.797 115.700 0.071 0.000 2.669 244 S HA 0.220 4.689 4.470 -0.001 0.000 0.270 244 S C 0.307 174.869 174.600 -0.063 0.000 1.225 244 S CA -0.399 57.757 58.200 -0.073 0.000 0.991 244 S CB 0.639 63.838 63.200 -0.002 0.000 0.987 244 S HN 0.824 nan 8.310 nan 0.000 0.552 245 H N 0.162 119.275 119.070 0.072 0.000 2.457 245 H HA 0.028 4.584 4.556 -0.001 0.000 0.294 245 H C 1.655 177.006 175.328 0.038 0.000 1.064 245 H CA 1.584 57.660 56.048 0.047 0.000 1.330 245 H CB -0.018 29.767 29.762 0.038 0.000 1.395 245 H HN 0.635 nan 8.280 nan 0.000 0.541 246 E N 0.829 121.116 120.200 0.145 0.000 2.106 246 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 246 E C 1.861 178.508 176.600 0.079 0.000 0.984 246 E CA 1.058 57.515 56.400 0.094 0.000 0.806 246 E CB 0.022 29.773 29.700 0.085 0.000 0.750 246 E HN 0.592 nan 8.360 nan 0.000 0.458 247 E N 0.053 120.334 120.200 0.136 0.000 2.107 247 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 247 E C 1.854 178.531 176.600 0.127 0.000 0.982 247 E CA 0.546 57.081 56.400 0.225 0.000 0.809 247 E CB -0.021 29.880 29.700 0.335 0.000 0.756 247 E HN 0.188 nan 8.360 nan 0.000 0.459 248 I N 1.423 122.037 120.570 0.073 0.000 2.226 248 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 248 I C 2.495 178.592 176.117 -0.034 0.000 1.100 248 I CA 1.083 62.387 61.300 0.007 0.000 1.374 248 I CB -1.328 36.686 38.000 0.024 0.000 1.057 248 I HN 0.017 nan 8.210 nan 0.000 0.413 249 A N 0.236 123.040 122.820 -0.026 0.000 1.898 249 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 249 A C 2.340 179.856 177.584 -0.113 0.000 1.181 249 A CA 1.862 53.863 52.037 -0.060 0.000 0.620 249 A CB -0.586 18.401 19.000 -0.022 0.000 0.819 249 A HN 0.352 nan 8.150 nan 0.000 0.442 250 M N 0.169 119.646 119.600 -0.205 0.000 2.132 250 M HA 0.008 4.487 4.480 -0.001 0.000 0.263 250 M C 2.119 178.108 176.300 -0.518 0.000 1.065 250 M CA 1.721 56.753 55.300 -0.447 0.000 1.122 250 M CB -0.529 31.599 32.600 -0.785 0.000 1.365 250 M HN 0.363 nan 8.290 nan 0.000 0.411 251 A N -1.447 121.156 122.820 -0.362 0.000 1.930 251 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 251 A C 2.180 179.756 177.584 -0.014 0.000 1.175 251 A CA 2.136 54.143 52.037 -0.049 0.000 0.627 251 A CB -1.248 17.844 19.000 0.153 0.000 0.815 251 A HN 0.547 nan 8.150 nan 0.000 0.443 252 T N -0.466 114.065 114.554 -0.038 0.000 2.770 252 T HA -0.085 4.264 4.350 -0.001 0.000 0.263 252 T C 1.889 176.623 174.700 0.056 0.000 1.039 252 T CA 1.585 63.687 62.100 0.004 0.000 1.142 252 T CB -0.349 68.475 68.868 -0.073 0.000 0.868 252 T HN 0.140 nan 8.240 nan 0.000 0.435 253 V N 1.594 121.531 119.914 0.038 0.000 2.427 253 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 253 V C 2.758 178.916 176.094 0.107 0.000 1.051 253 V CA 1.821 64.190 62.300 0.114 0.000 1.048 253 V CB -1.097 30.775 31.823 0.083 0.000 0.666 253 V HN 0.523 nan 8.190 nan 0.000 0.456 254 T N 0.493 115.059 114.554 0.021 0.000 2.708 254 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 254 T C 2.115 176.865 174.700 0.083 0.000 1.037 254 T CA 1.657 63.781 62.100 0.040 0.000 1.146 254 T CB -0.427 68.444 68.868 0.006 0.000 0.865 254 T HN 0.567 nan 8.240 nan 0.000 0.435 255 A N 1.332 124.197 122.820 0.074 0.000 1.883 255 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 255 A C 2.322 179.942 177.584 0.059 0.000 1.186 255 A CA 1.349 53.427 52.037 0.068 0.000 0.624 255 A CB -0.915 18.121 19.000 0.060 0.000 0.822 255 A HN 0.479 nan 8.150 nan 0.000 0.444 256 L N -1.399 119.857 121.223 0.056 0.000 2.017 256 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 256 L C 2.831 179.800 176.870 0.165 0.000 1.073 256 L CA 1.577 56.399 54.840 -0.030 0.000 0.745 256 L CB -0.527 41.410 42.059 -0.203 0.000 0.894 256 L HN 0.337 nan 8.230 nan 0.000 0.432 257 R N -0.068 120.633 120.500 0.335 0.000 2.159 257 R HA -0.129 4.210 4.340 -0.001 0.000 0.237 257 R C 2.206 178.618 176.300 0.186 0.000 1.131 257 R CA 1.101 57.410 56.100 0.347 0.000 0.982 257 R CB -0.146 30.275 30.300 0.201 0.000 0.868 257 R HN 0.343 nan 8.270 nan 0.000 0.453 258 R N -0.815 119.759 120.500 0.125 0.000 2.297 258 R HA 0.012 4.352 4.340 -0.001 0.000 0.197 258 R C 1.349 177.683 176.300 0.056 0.000 0.943 258 R CA 1.394 57.542 56.100 0.080 0.000 1.038 258 R CB 0.491 30.833 30.300 0.070 0.000 0.957 258 R HN 0.318 nan 8.270 nan 0.000 0.484 259 T N -4.857 109.725 114.554 0.046 0.000 3.051 259 T HA 0.160 4.510 4.350 -0.001 0.000 0.254 259 T C 0.429 175.064 174.700 -0.108 0.000 0.916 259 T CA -0.304 61.802 62.100 0.009 0.000 0.894 259 T CB 0.310 69.202 68.868 0.039 0.000 1.251 259 T HN -0.179 nan 8.240 nan 0.000 0.517 260 V N 4.463 124.288 119.914 -0.148 0.000 2.389 260 V HA 0.397 4.517 4.120 -0.001 0.000 0.264 260 V C -2.508 173.531 176.094 -0.093 0.000 1.049 260 V CA -1.968 60.084 62.300 -0.414 0.000 0.932 260 V CB 0.551 32.009 31.823 -0.608 0.000 1.011 260 V HN 0.242 nan 8.190 nan 0.000 0.475 261 P HA 0.092 nan 4.420 nan 0.000 0.266 261 P C -1.712 175.675 177.300 0.144 0.000 1.195 261 P CA -1.086 61.971 63.100 -0.070 0.000 0.768 261 P CB 0.221 31.825 31.700 -0.160 0.000 0.838 262 P HA -0.187 nan 4.420 nan 0.000 0.223 262 P C 0.919 178.245 177.300 0.042 0.000 1.144 262 P CA 1.272 64.362 63.100 -0.017 0.000 0.783 262 P CB -0.221 31.384 31.700 -0.158 0.000 0.771 263 A N 0.154 122.985 122.820 0.019 0.000 2.067 263 A HA -0.015 4.304 4.320 -0.001 0.000 0.219 263 A C 1.298 178.869 177.584 -0.021 0.000 1.158 263 A CA 0.551 52.579 52.037 -0.016 0.000 0.661 263 A CB -1.203 17.771 19.000 -0.044 0.000 0.801 263 A HN 0.090 nan 8.150 nan 0.000 0.452 264 V N 1.331 121.264 119.914 0.032 0.000 2.540 264 V HA -0.018 4.101 4.120 -0.001 0.000 0.297 264 V C 1.655 177.758 176.094 0.015 0.000 1.024 264 V CA 0.928 63.221 62.300 -0.011 0.000 1.105 264 V CB 0.550 32.323 31.823 -0.082 0.000 0.938 264 V HN 0.554 nan 8.190 nan 0.000 0.482 265 T N 3.633 118.111 114.554 -0.126 0.000 2.788 265 T HA 0.109 4.459 4.350 -0.001 0.000 0.268 265 T C 0.747 175.345 174.700 -0.169 0.000 1.044 265 T CA 1.402 63.357 62.100 -0.242 0.000 1.139 265 T CB -0.007 68.570 68.868 -0.484 0.000 0.867 265 T HN 0.981 nan 8.240 nan 0.000 0.454 266 G N -0.492 108.214 108.800 -0.158 0.000 2.632 266 G HA2 0.504 4.463 3.960 -0.001 0.000 0.292 266 G HA3 0.504 4.463 3.960 -0.001 0.000 0.292 266 G C -2.047 172.699 174.900 -0.255 0.000 1.465 266 G CA -0.679 44.327 45.100 -0.158 0.000 0.824 266 G HN 0.070 nan 8.290 nan 0.000 0.509 267 V N 1.155 120.880 119.914 -0.315 0.000 2.409 267 V HA 0.644 4.763 4.120 -0.001 0.000 0.291 267 V C 0.135 175.908 176.094 -0.536 0.000 1.020 267 V CA -0.442 61.548 62.300 -0.517 0.000 0.848 267 V CB 1.496 32.873 31.823 -0.742 0.000 0.990 267 V HN 1.083 nan 8.190 nan 0.000 0.430 268 T N 1.769 116.045 114.554 -0.462 0.000 2.963 268 T HA 0.591 4.940 4.350 -0.001 0.000 0.343 268 T C -0.445 174.117 174.700 -0.230 0.000 1.146 268 T CA -0.400 61.503 62.100 -0.330 0.000 1.016 268 T CB -0.222 68.489 68.868 -0.262 0.000 1.046 268 T HN 0.129 nan 8.240 nan 0.000 0.496 269 F N 3.140 123.090 119.950 0.001 0.000 2.563 269 F HA 0.363 4.890 4.527 -0.000 0.000 0.363 269 F C 0.792 176.734 175.800 0.236 0.000 1.123 269 F CA -1.116 56.948 58.000 0.106 0.000 1.307 269 F CB 0.281 39.376 39.000 0.158 0.000 1.115 269 F HN 0.564 nan 8.300 nan 0.000 0.592 270 L N 0.241 121.716 121.223 0.419 0.000 2.360 270 L HA 0.569 4.908 4.340 -0.001 0.000 0.271 270 L C 0.707 177.760 176.870 0.305 0.000 1.057 270 L CA -0.250 54.795 54.840 0.342 0.000 0.803 270 L CB 1.287 43.466 42.059 0.199 0.000 1.207 270 L HN 0.576 nan 8.230 nan 0.000 0.445 271 S N -0.256 115.526 115.700 0.138 0.000 2.517 271 S HA 0.449 4.918 4.470 -0.001 0.000 0.214 271 S C 1.219 175.802 174.600 -0.029 0.000 0.991 271 S CA 0.055 58.197 58.200 -0.097 0.000 0.906 271 S CB -0.659 62.205 63.200 -0.560 0.000 0.789 271 S HN 1.621 nan 8.310 nan 0.000 0.513 272 G N 1.849 110.668 108.800 0.032 0.000 2.596 272 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.304 272 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.304 272 G C 0.814 175.748 174.900 0.057 0.000 1.189 272 G CA 0.161 45.297 45.100 0.059 0.000 0.986 272 G HN 1.318 nan 8.290 nan 0.000 0.548 273 G N 0.428 109.303 108.800 0.124 0.000 3.189 273 G HA2 0.443 4.403 3.960 -0.001 0.000 0.225 273 G HA3 0.443 4.403 3.960 -0.001 0.000 0.225 273 G C 0.695 175.609 174.900 0.022 0.000 1.159 273 G CA 0.920 46.068 45.100 0.080 0.000 0.763 273 G HN 0.761 nan 8.290 nan 0.000 0.549 274 Q N 1.109 120.915 119.800 0.010 0.000 2.421 274 Q HA 0.335 4.675 4.340 -0.001 0.000 0.255 274 Q C 0.717 176.673 176.000 -0.073 0.000 1.013 274 Q CA -0.134 55.652 55.803 -0.030 0.000 0.895 274 Q CB 0.961 29.658 28.738 -0.068 0.000 1.271 274 Q HN 0.374 nan 8.270 nan 0.000 0.460 275 S N 0.690 116.356 115.700 -0.057 0.000 2.624 275 S HA 0.057 4.526 4.470 -0.001 0.000 0.263 275 S C 0.700 175.242 174.600 -0.096 0.000 1.287 275 S CA -0.594 57.571 58.200 -0.059 0.000 0.990 275 S CB 0.906 64.088 63.200 -0.029 0.000 0.950 275 S HN 0.673 nan 8.310 nan 0.000 0.561 276 E N 0.522 120.675 120.200 -0.080 0.000 2.049 276 E HA -0.234 4.115 4.350 -0.001 0.000 0.198 276 E C 1.854 178.390 176.600 -0.106 0.000 1.007 276 E CA 1.642 57.984 56.400 -0.097 0.000 0.809 276 E CB -0.224 29.450 29.700 -0.043 0.000 0.749 276 E HN 0.813 nan 8.360 nan 0.000 0.450 277 E N 1.105 121.269 120.200 -0.060 0.000 2.106 277 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 277 E C 1.829 178.388 176.600 -0.067 0.000 0.984 277 E CA 1.211 57.585 56.400 -0.043 0.000 0.806 277 E CB -0.017 29.690 29.700 0.012 0.000 0.750 277 E HN 0.269 nan 8.360 nan 0.000 0.458 278 E N -0.617 119.550 120.200 -0.056 0.000 2.077 278 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 278 E C 1.881 178.423 176.600 -0.096 0.000 0.989 278 E CA 1.001 57.375 56.400 -0.044 0.000 0.800 278 E CB -0.197 29.505 29.700 0.003 0.000 0.746 278 E HN 0.321 nan 8.360 nan 0.000 0.452 279 A N 0.283 123.012 122.820 -0.153 0.000 1.972 279 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 279 A C 2.304 179.839 177.584 -0.082 0.000 1.169 279 A CA 1.689 53.603 52.037 -0.206 0.000 0.635 279 A CB -0.320 18.334 19.000 -0.577 0.000 0.810 279 A HN 0.231 nan 8.150 nan 0.000 0.446 280 S N -0.346 115.257 115.700 -0.162 0.000 2.377 280 S HA 0.002 4.471 4.470 -0.001 0.000 0.223 280 S C 1.793 176.224 174.600 -0.281 0.000 1.030 280 S CA 1.132 59.146 58.200 -0.310 0.000 0.970 280 S CB -0.386 62.431 63.200 -0.638 0.000 0.830 280 S HN 0.553 nan 8.310 nan 0.000 0.473 281 I N 2.258 122.714 120.570 -0.191 0.000 2.179 281 I HA -0.194 3.976 4.170 -0.001 0.000 0.242 281 I C 2.138 178.148 176.117 -0.177 0.000 1.088 281 I CA 0.906 62.109 61.300 -0.161 0.000 1.357 281 I CB -0.442 37.334 38.000 -0.373 0.000 1.051 281 I HN 0.238 nan 8.210 nan 0.000 0.409 282 N N 0.857 119.465 118.700 -0.153 0.000 2.120 282 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 282 N C 1.855 177.319 175.510 -0.076 0.000 1.024 282 N CA 1.169 54.175 53.050 -0.072 0.000 0.852 282 N CB -0.458 38.006 38.487 -0.039 0.000 1.003 282 N HN 0.208 nan 8.380 nan 0.000 0.424 283 L N 1.689 122.881 121.223 -0.050 0.000 2.083 283 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 283 L C 1.772 178.650 176.870 0.014 0.000 1.083 283 L CA 1.659 56.494 54.840 -0.008 0.000 0.752 283 L CB -0.983 41.134 42.059 0.097 0.000 0.899 283 L HN 0.100 nan 8.230 nan 0.000 0.433 284 N N -0.376 118.327 118.700 0.004 0.000 2.142 284 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 284 N C 1.843 177.382 175.510 0.048 0.000 1.023 284 N CA 1.499 54.583 53.050 0.055 0.000 0.852 284 N CB -0.231 38.333 38.487 0.129 0.000 0.998 284 N HN 0.453 nan 8.380 nan 0.000 0.424 285 A N 0.596 123.430 122.820 0.024 0.000 1.902 285 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 285 A C 2.287 179.883 177.584 0.021 0.000 1.181 285 A CA 1.135 53.191 52.037 0.032 0.000 0.623 285 A CB -0.836 18.195 19.000 0.050 0.000 0.818 285 A HN 0.414 nan 8.150 nan 0.000 0.443 286 I N 0.065 120.633 120.570 -0.002 0.000 2.208 286 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 286 I C 1.973 178.127 176.117 0.060 0.000 1.097 286 I CA 1.287 62.588 61.300 0.002 0.000 1.363 286 I CB -0.387 37.572 38.000 -0.068 0.000 1.051 286 I HN 0.366 nan 8.210 nan 0.000 0.413 287 N N 0.451 119.194 118.700 0.073 0.000 2.459 287 N HA -0.099 4.640 4.740 -0.001 0.000 0.181 287 N C 1.525 177.071 175.510 0.059 0.000 1.046 287 N CA 0.749 53.850 53.050 0.086 0.000 0.904 287 N CB 0.123 38.665 38.487 0.093 0.000 0.964 287 N HN 0.310 nan 8.380 nan 0.000 0.444 288 K N 0.473 120.901 120.400 0.047 0.000 2.356 288 K HA 0.061 4.380 4.320 -0.001 0.000 0.195 288 K C 0.444 177.058 176.600 0.023 0.000 1.037 288 K CA -0.195 56.113 56.287 0.035 0.000 1.014 288 K CB -0.386 32.136 32.500 0.036 0.000 0.815 288 K HN 0.064 nan 8.250 nan 0.000 0.507 289 C N 4.991 124.303 119.300 0.020 0.000 2.437 289 C HA 0.004 4.463 4.460 -0.001 0.000 0.399 289 C C -1.330 173.658 174.990 -0.003 0.000 1.478 289 C CA -1.159 57.860 59.018 0.001 0.000 1.538 289 C CB -0.046 27.691 27.740 -0.005 0.000 2.506 289 C HN 0.259 nan 8.230 nan 0.000 0.603 290 P HA 0.137 nan 4.420 nan 0.000 0.261 290 P C -0.578 176.706 177.300 -0.026 0.000 1.650 290 P CA 0.789 63.879 63.100 -0.016 0.000 0.846 290 P CB -0.397 31.294 31.700 -0.015 0.000 1.758 291 L N -0.380 120.828 121.223 -0.025 0.000 2.333 291 L HA 0.450 4.789 4.340 -0.001 0.000 0.263 291 L C 0.370 177.215 176.870 -0.042 0.000 1.014 291 L CA -1.507 53.313 54.840 -0.032 0.000 0.820 291 L CB 2.543 44.585 42.059 -0.027 0.000 1.352 291 L HN -0.092 nan 8.230 nan 0.000 0.421 292 L N 2.157 123.339 121.223 -0.068 0.000 2.410 292 L HA 0.165 4.505 4.340 -0.001 0.000 0.273 292 L C -0.552 176.200 176.870 -0.197 0.000 1.144 292 L CA 0.176 54.945 54.840 -0.119 0.000 0.863 292 L CB 0.173 42.155 42.059 -0.128 0.000 1.140 292 L HN 0.541 nan 8.230 nan 0.000 0.463 293 K N 6.832 127.088 120.400 -0.240 0.000 2.575 293 K HA 0.311 4.630 4.320 -0.001 0.000 0.236 293 K C -1.851 174.396 176.600 -0.589 0.000 0.976 293 K CA -1.284 54.757 56.287 -0.409 0.000 0.985 293 K CB 1.248 33.736 32.500 -0.021 0.000 1.198 293 K HN 0.431 nan 8.250 nan 0.000 0.464 294 P HA -0.066 nan 4.420 nan 0.000 0.247 294 P C -0.922 175.955 177.300 -0.705 0.000 1.225 294 P CA 0.286 62.865 63.100 -0.868 0.000 0.768 294 P CB 0.170 31.332 31.700 -0.897 0.000 1.020 295 W N -0.830 120.434 121.300 -0.061 0.000 3.031 295 W HA 0.662 5.320 4.660 -0.002 0.000 0.337 295 W C -0.702 175.772 176.519 -0.075 0.000 1.187 295 W CA -1.697 55.596 57.345 -0.087 0.000 1.166 295 W CB 0.970 30.359 29.460 -0.118 0.000 1.437 295 W HN -0.230 nan 8.180 nan 0.000 0.551 296 A N 2.266 125.192 122.820 0.176 0.000 2.477 296 A HA 0.514 4.833 4.320 -0.001 0.000 0.246 296 A C -0.611 177.021 177.584 0.081 0.000 1.078 296 A CA -0.003 52.083 52.037 0.082 0.000 0.770 296 A CB 0.214 19.204 19.000 -0.016 0.000 1.011 296 A HN 0.627 nan 8.150 nan 0.000 0.494 297 L N 3.336 124.627 121.223 0.113 0.000 2.337 297 L HA 0.422 4.761 4.340 -0.001 0.000 0.269 297 L C 0.503 177.462 176.870 0.148 0.000 1.018 297 L CA -0.152 54.778 54.840 0.149 0.000 0.876 297 L CB 1.270 43.523 42.059 0.322 0.000 1.236 297 L HN 0.912 nan 8.230 nan 0.000 0.436 298 T N 1.662 116.235 114.554 0.032 0.000 2.598 298 T HA 0.677 5.026 4.350 -0.001 0.000 0.254 298 T C -1.040 173.679 174.700 0.031 0.000 0.889 298 T CA -0.355 61.758 62.100 0.021 0.000 1.091 298 T CB 1.102 69.846 68.868 -0.208 0.000 1.437 298 T HN 0.210 nan 8.240 nan 0.000 0.542 299 F N -0.028 119.779 119.950 -0.238 0.000 2.556 299 F HA 0.844 5.371 4.527 -0.000 0.000 0.327 299 F C -0.055 175.517 175.800 -0.379 0.000 1.059 299 F CA -1.175 56.515 58.000 -0.517 0.000 0.953 299 F CB 1.730 40.018 39.000 -1.187 0.000 1.227 299 F HN 0.365 nan 8.300 nan 0.000 0.478 300 S N 1.916 117.522 115.700 -0.157 0.000 2.386 300 S HA 0.434 4.903 4.470 -0.001 0.000 0.152 300 S C -1.924 172.862 174.600 0.309 0.000 1.511 300 S CA -0.389 57.823 58.200 0.020 0.000 1.246 300 S CB -0.583 62.626 63.200 0.016 0.000 1.338 300 S HN 0.517 nan 8.310 nan 0.000 0.409 301 Y N 0.946 121.424 120.300 0.296 0.000 2.387 301 Y HA 0.711 5.260 4.550 -0.001 0.000 0.330 301 Y C 1.162 177.155 175.900 0.154 0.000 1.133 301 Y CA -0.771 57.452 58.100 0.205 0.000 1.152 301 Y CB 1.375 39.940 38.460 0.175 0.000 1.215 301 Y HN 0.477 nan 8.280 nan 0.000 0.466 302 G N 1.746 110.708 108.800 0.270 0.000 2.529 302 G HA2 0.007 3.967 3.960 -0.001 0.000 0.220 302 G HA3 0.007 3.967 3.960 -0.001 0.000 0.220 302 G C 1.417 176.397 174.900 0.132 0.000 1.976 302 G CA 0.108 45.307 45.100 0.164 0.000 0.789 302 G HN 0.584 nan 8.290 nan 0.000 0.695 303 R N 0.599 121.148 120.500 0.082 0.000 2.119 303 R HA -0.085 4.254 4.340 -0.001 0.000 0.246 303 R C 2.445 178.766 176.300 0.036 0.000 1.146 303 R CA 2.133 58.265 56.100 0.053 0.000 0.962 303 R CB -0.645 29.666 30.300 0.017 0.000 0.863 303 R HN 0.282 nan 8.270 nan 0.000 0.442 304 A N 0.284 123.091 122.820 -0.022 0.000 2.234 304 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 304 A C 1.889 179.506 177.584 0.055 0.000 1.167 304 A CA 1.069 53.047 52.037 -0.097 0.000 0.698 304 A CB -0.142 18.561 19.000 -0.495 0.000 0.779 304 A HN 0.458 nan 8.150 nan 0.000 0.475 305 L N -2.872 118.443 121.223 0.154 0.000 2.717 305 L HA 0.085 4.425 4.340 -0.001 0.000 0.239 305 L C 2.218 179.232 176.870 0.241 0.000 1.086 305 L CA 0.359 55.333 54.840 0.224 0.000 0.897 305 L CB 0.141 42.394 42.059 0.324 0.000 1.214 305 L HN 0.365 nan 8.230 nan 0.000 0.508 306 Q N -0.539 119.361 119.800 0.168 0.000 2.402 306 Q HA 0.201 4.541 4.340 -0.001 0.000 0.231 306 Q C 2.213 178.314 176.000 0.169 0.000 0.888 306 Q CA 0.596 56.501 55.803 0.170 0.000 0.938 306 Q CB 0.427 29.273 28.738 0.181 0.000 1.086 306 Q HN 0.376 nan 8.270 nan 0.000 0.543 307 A N 1.535 124.425 122.820 0.116 0.000 1.883 307 A HA -0.349 3.970 4.320 -0.001 0.000 0.222 307 A C 2.232 179.873 177.584 0.096 0.000 1.339 307 A CA 2.602 54.689 52.037 0.083 0.000 0.692 307 A CB -1.123 17.903 19.000 0.045 0.000 0.845 307 A HN 0.316 nan 8.150 nan 0.000 0.467 308 S N -0.625 115.132 115.700 0.096 0.000 2.383 308 S HA 0.065 4.535 4.470 -0.001 0.000 0.227 308 S C 2.276 176.960 174.600 0.140 0.000 1.026 308 S CA 1.206 59.465 58.200 0.098 0.000 0.981 308 S CB -0.533 62.715 63.200 0.081 0.000 0.818 308 S HN 0.902 nan 8.310 nan 0.000 0.472 309 A N 1.505 124.432 122.820 0.179 0.000 1.877 309 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 309 A C 2.119 179.888 177.584 0.308 0.000 1.186 309 A CA 1.407 53.581 52.037 0.228 0.000 0.620 309 A CB -0.781 18.353 19.000 0.223 0.000 0.822 309 A HN 0.419 nan 8.150 nan 0.000 0.443 310 L N 0.089 121.493 121.223 0.303 0.000 2.012 310 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 310 L C 2.383 179.375 176.870 0.204 0.000 1.073 310 L CA 2.718 57.719 54.840 0.268 0.000 0.748 310 L CB -0.470 41.646 42.059 0.095 0.000 0.891 310 L HN 0.492 nan 8.230 nan 0.000 0.431 311 K N -0.715 119.764 120.400 0.132 0.000 2.026 311 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 311 K C 1.960 178.621 176.600 0.101 0.000 1.048 311 K CA 1.350 57.683 56.287 0.077 0.000 0.929 311 K CB -0.266 32.267 32.500 0.056 0.000 0.713 311 K HN 0.421 nan 8.250 nan 0.000 0.439 312 A N 0.572 123.482 122.820 0.151 0.000 1.972 312 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 312 A C 1.847 179.570 177.584 0.232 0.000 1.169 312 A CA 1.330 53.463 52.037 0.160 0.000 0.635 312 A CB -0.908 18.188 19.000 0.161 0.000 0.810 312 A HN 0.743 nan 8.150 nan 0.000 0.446 313 W N 0.258 121.612 121.300 0.090 0.000 2.407 313 W HA 0.132 4.792 4.660 -0.000 0.000 0.305 313 W C 1.662 178.224 176.519 0.072 0.000 1.196 313 W CA 1.664 59.078 57.345 0.116 0.000 1.311 313 W CB -0.683 28.883 29.460 0.176 0.000 1.135 313 W HN 0.659 nan 8.180 nan 0.000 0.514 314 G N -0.011 108.691 108.800 -0.163 0.000 2.200 314 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.268 314 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.268 314 G C 1.350 175.799 174.900 -0.751 0.000 0.986 314 G CA 1.358 46.240 45.100 -0.363 0.000 0.677 314 G HN 1.579 nan 8.290 nan 0.000 0.532 315 G N -1.583 106.180 108.800 -1.728 0.000 2.143 315 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.249 315 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.249 315 G C 0.127 174.557 174.900 -0.783 0.000 0.981 315 G CA 1.036 45.066 45.100 -1.783 0.000 0.665 315 G HN 1.068 nan 8.290 nan 0.000 0.528 316 K N -0.061 120.025 120.400 -0.524 0.000 2.235 316 K HA 0.445 4.764 4.320 -0.001 0.000 0.266 316 K C 1.040 177.757 176.600 0.194 0.000 0.980 316 K CA -0.602 55.625 56.287 -0.100 0.000 0.849 316 K CB 1.983 34.444 32.500 -0.067 0.000 1.098 316 K HN 0.088 nan 8.250 nan 0.000 0.445 317 K N 2.026 122.505 120.400 0.131 0.000 2.209 317 K HA -0.186 4.133 4.320 -0.001 0.000 0.204 317 K C 0.524 177.266 176.600 0.237 0.000 1.048 317 K CA 1.656 58.057 56.287 0.191 0.000 0.940 317 K CB 0.319 32.822 32.500 0.004 0.000 0.729 317 K HN 0.473 nan 8.250 nan 0.000 0.451 318 E N 0.378 120.671 120.200 0.155 0.000 2.338 318 E HA -0.096 4.253 4.350 -0.001 0.000 0.197 318 E C 0.660 177.356 176.600 0.160 0.000 1.007 318 E CA 0.731 57.210 56.400 0.131 0.000 0.849 318 E CB 0.021 29.768 29.700 0.080 0.000 0.774 318 E HN 0.273 nan 8.360 nan 0.000 0.506 319 N N 0.679 119.513 118.700 0.223 0.000 2.276 319 N HA 0.027 4.767 4.740 -0.001 0.000 0.212 319 N C 1.071 176.753 175.510 0.287 0.000 1.127 319 N CA -0.041 53.149 53.050 0.233 0.000 0.834 319 N CB 0.303 38.928 38.487 0.231 0.000 1.014 319 N HN 0.134 nan 8.380 nan 0.000 0.491 320 L N 0.936 122.333 121.223 0.290 0.000 1.971 320 L HA -0.160 4.179 4.340 -0.001 0.000 0.215 320 L C 1.790 178.734 176.870 0.124 0.000 1.072 320 L CA 1.885 56.857 54.840 0.220 0.000 0.758 320 L CB -0.283 41.910 42.059 0.223 0.000 0.889 320 L HN -0.001 nan 8.230 nan 0.000 0.433 321 K N 0.017 120.483 120.400 0.110 0.000 2.097 321 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 321 K C 2.063 178.715 176.600 0.086 0.000 1.049 321 K CA 1.440 57.775 56.287 0.079 0.000 0.933 321 K CB -0.451 32.090 32.500 0.069 0.000 0.717 321 K HN 0.499 nan 8.250 nan 0.000 0.442 322 A N 1.025 123.908 122.820 0.106 0.000 1.930 322 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 322 A C 2.358 180.016 177.584 0.123 0.000 1.175 322 A CA 1.839 53.938 52.037 0.104 0.000 0.627 322 A CB -0.437 18.627 19.000 0.106 0.000 0.815 322 A HN 0.291 nan 8.150 nan 0.000 0.443 323 A N -0.512 122.403 122.820 0.158 0.000 1.873 323 A HA -0.187 4.132 4.320 -0.001 0.000 0.215 323 A C 2.104 179.770 177.584 0.137 0.000 1.186 323 A CA 1.534 53.680 52.037 0.181 0.000 0.616 323 A CB -0.595 18.550 19.000 0.241 0.000 0.823 323 A HN 0.619 nan 8.150 nan 0.000 0.442 324 Q N -1.067 118.789 119.800 0.094 0.000 2.170 324 Q HA -0.211 4.128 4.340 -0.001 0.000 0.203 324 Q C 1.983 178.051 176.000 0.114 0.000 0.976 324 Q CA 1.444 57.309 55.803 0.103 0.000 0.858 324 Q CB -0.122 28.646 28.738 0.049 0.000 0.907 324 Q HN 0.689 nan 8.270 nan 0.000 0.433 325 E N 0.951 121.201 120.200 0.083 0.000 2.106 325 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 325 E C 1.661 178.294 176.600 0.055 0.000 0.984 325 E CA 1.026 57.459 56.400 0.055 0.000 0.806 325 E CB 0.156 29.887 29.700 0.052 0.000 0.750 325 E HN 0.218 nan 8.360 nan 0.000 0.458 326 E N -0.587 119.668 120.200 0.091 0.000 2.072 326 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 326 E C 1.952 178.615 176.600 0.105 0.000 0.985 326 E CA 0.946 57.401 56.400 0.093 0.000 0.801 326 E CB -0.625 29.146 29.700 0.118 0.000 0.750 326 E HN 0.418 nan 8.360 nan 0.000 0.452 327 Y N 1.736 122.046 120.300 0.016 0.000 2.145 327 Y HA -0.188 4.361 4.550 -0.002 0.000 0.286 327 Y C 2.210 178.104 175.900 -0.010 0.000 1.145 327 Y CA 1.005 59.104 58.100 -0.001 0.000 1.148 327 Y CB -0.519 37.924 38.460 -0.029 0.000 0.981 327 Y HN -0.207 nan 8.280 nan 0.000 0.507 328 V N 1.160 120.898 119.914 -0.292 0.000 2.332 328 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 328 V C 2.368 178.321 176.094 -0.234 0.000 1.055 328 V CA 2.340 64.425 62.300 -0.358 0.000 1.038 328 V CB -0.615 31.118 31.823 -0.150 0.000 0.651 328 V HN 0.361 nan 8.190 nan 0.000 0.450 329 K N -0.395 119.933 120.400 -0.120 0.000 2.057 329 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 329 K C 2.375 178.920 176.600 -0.091 0.000 1.049 329 K CA 1.114 57.360 56.287 -0.069 0.000 0.931 329 K CB -0.205 32.285 32.500 -0.016 0.000 0.714 329 K HN 0.268 nan 8.250 nan 0.000 0.440 330 R N 0.303 120.736 120.500 -0.111 0.000 2.148 330 R HA 0.023 4.362 4.340 -0.001 0.000 0.223 330 R C 2.099 178.260 176.300 -0.231 0.000 1.088 330 R CA 1.073 57.096 56.100 -0.128 0.000 0.985 330 R CB -0.807 29.464 30.300 -0.048 0.000 0.880 330 R HN 0.218 nan 8.270 nan 0.000 0.451 331 A N 1.024 123.663 122.820 -0.302 0.000 1.898 331 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 331 A C 2.302 179.762 177.584 -0.207 0.000 1.181 331 A CA 0.911 52.764 52.037 -0.307 0.000 0.620 331 A CB -0.440 18.286 19.000 -0.457 0.000 0.819 331 A HN 0.175 nan 8.150 nan 0.000 0.442 332 L N -0.825 120.301 121.223 -0.161 0.000 2.056 332 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 332 L C 3.111 179.950 176.870 -0.052 0.000 1.078 332 L CA 0.965 55.759 54.840 -0.077 0.000 0.749 332 L CB -0.625 41.406 42.059 -0.048 0.000 0.901 332 L HN 0.423 nan 8.230 nan 0.000 0.433 333 A N 0.467 123.241 122.820 -0.076 0.000 1.883 333 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 333 A C 2.066 179.462 177.584 -0.314 0.000 1.186 333 A CA 1.990 53.980 52.037 -0.078 0.000 0.624 333 A CB -0.603 18.309 19.000 -0.147 0.000 0.822 333 A HN 0.450 nan 8.150 nan 0.000 0.444 334 N N -0.278 118.164 118.700 -0.430 0.000 2.331 334 N HA -0.095 4.645 4.740 -0.001 0.000 0.180 334 N C 1.962 177.306 175.510 -0.276 0.000 1.019 334 N CA 1.265 53.955 53.050 -0.601 0.000 0.881 334 N CB -0.279 37.419 38.487 -1.315 0.000 0.972 334 N HN 0.498 nan 8.380 nan 0.000 0.435 335 S N 0.966 116.604 115.700 -0.103 0.000 2.368 335 S HA 0.033 4.503 4.470 -0.001 0.000 0.225 335 S C 1.997 176.647 174.600 0.085 0.000 1.030 335 S CA 0.615 58.881 58.200 0.110 0.000 0.999 335 S CB -0.084 63.160 63.200 0.073 0.000 0.844 335 S HN 0.207 nan 8.310 nan 0.000 0.459 336 L N 0.877 122.136 121.223 0.060 0.000 2.109 336 L HA 0.013 4.352 4.340 -0.001 0.000 0.207 336 L C 2.970 179.911 176.870 0.119 0.000 1.086 336 L CA 1.096 56.002 54.840 0.109 0.000 0.760 336 L CB -0.733 41.438 42.059 0.185 0.000 0.910 336 L HN 0.399 nan 8.230 nan 0.000 0.437 337 A N 0.191 123.046 122.820 0.059 0.000 1.933 337 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 337 A C 2.280 179.912 177.584 0.080 0.000 1.175 337 A CA 1.630 53.691 52.037 0.039 0.000 0.628 337 A CB -1.114 17.790 19.000 -0.161 0.000 0.814 337 A HN 0.713 nan 8.150 nan 0.000 0.444 338 C N -1.742 117.627 119.300 0.115 0.000 2.546 338 C HA 0.307 4.766 4.460 -0.001 0.000 0.275 338 C C 1.543 176.597 174.990 0.107 0.000 1.393 338 C CA 0.397 59.505 59.018 0.149 0.000 1.703 338 C CB -1.707 26.161 27.740 0.214 0.000 1.710 338 C HN 0.616 nan 8.230 nan 0.000 0.581 339 Q N -0.177 119.679 119.800 0.093 0.000 2.157 339 Q HA 0.269 4.609 4.340 -0.001 0.000 0.235 339 Q C 1.526 177.568 176.000 0.070 0.000 0.803 339 Q CA 0.507 56.354 55.803 0.073 0.000 0.967 339 Q CB 0.930 29.706 28.738 0.064 0.000 1.150 339 Q HN 0.713 nan 8.270 nan 0.000 0.482 340 G N 2.088 110.938 108.800 0.083 0.000 2.147 340 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.244 340 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.244 340 G C 0.432 175.378 174.900 0.076 0.000 1.005 340 G CA 0.577 45.724 45.100 0.078 0.000 0.713 340 G HN 0.243 nan 8.290 nan 0.000 0.515 341 K N -0.824 119.629 120.400 0.089 0.000 2.455 341 K HA 0.250 4.570 4.320 -0.001 0.000 0.206 341 K C 0.285 176.940 176.600 0.092 0.000 1.027 341 K CA -0.624 55.704 56.287 0.069 0.000 1.113 341 K CB 0.651 33.183 32.500 0.053 0.000 0.850 341 K HN 0.407 nan 8.250 nan 0.000 0.503 342 Y N 2.304 122.599 120.300 -0.008 0.000 2.309 342 Y HA 0.160 4.710 4.550 -0.001 0.000 0.327 342 Y C 0.066 175.953 175.900 -0.022 0.000 1.172 342 Y CA -0.063 58.025 58.100 -0.020 0.000 1.280 342 Y CB 0.894 39.337 38.460 -0.028 0.000 1.234 342 Y HN 0.055 nan 8.280 nan 0.000 0.512 343 T N 3.201 117.209 114.554 -0.910 0.000 2.932 343 T HA 0.310 4.660 4.350 -0.001 0.000 0.318 343 T C -2.498 171.680 174.700 -0.870 0.000 1.265 343 T CA -1.808 59.878 62.100 -0.690 0.000 1.036 343 T CB 1.768 70.454 68.868 -0.302 0.000 1.209 343 T HN 0.293 nan 8.240 nan 0.000 0.484 344 P HA -0.116 nan 4.420 nan 0.000 0.222 344 P C 1.633 178.805 177.300 -0.213 0.000 1.142 344 P CA 1.296 64.205 63.100 -0.318 0.000 0.788 344 P CB 0.011 31.623 31.700 -0.146 0.000 0.767 345 S N -1.963 113.614 115.700 -0.206 0.000 2.522 345 S HA 0.247 4.717 4.470 -0.001 0.000 0.227 345 S C 1.190 175.727 174.600 -0.105 0.000 0.986 345 S CA 0.381 58.508 58.200 -0.122 0.000 0.929 345 S CB -1.161 61.980 63.200 -0.099 0.000 0.769 345 S HN 0.369 nan 8.310 nan 0.000 0.529 360 N N 2.750 121.424 118.700 -0.044 0.000 2.272 360 N HA -0.119 4.620 4.740 -0.001 0.000 0.185 360 N C 1.240 176.772 175.510 0.037 0.000 1.014 360 N CA 2.004 55.036 53.050 -0.030 0.000 0.870 360 N CB -0.199 38.162 38.487 -0.209 0.000 0.975 360 N HN 0.707 nan 8.380 nan 0.000 0.433 361 H N -0.910 118.254 119.070 0.157 0.000 2.546 361 H HA 0.162 4.717 4.556 -0.001 0.000 0.277 361 H C 1.467 176.852 175.328 0.095 0.000 1.004 361 H CA 0.972 57.087 56.048 0.112 0.000 1.231 361 H CB -0.247 29.557 29.762 0.071 0.000 1.382 361 H HN 0.381 nan 8.280 nan 0.000 0.580 362 A N 0.037 122.958 122.820 0.168 0.000 2.208 362 A HA 0.080 4.399 4.320 -0.001 0.000 0.209 362 A C 0.245 177.724 177.584 -0.175 0.000 1.161 362 A CA 0.115 52.140 52.037 -0.019 0.000 0.782 362 A CB -0.178 18.753 19.000 -0.114 0.000 0.816 362 A HN 0.166 nan 8.150 nan 0.000 0.477 363 Y N 0.000 120.340 120.300 0.066 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 363 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758