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 3dfo_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AANESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSXXXXX DATA SEQUENCE 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 0.000 177.081 177.300 -0.365 0.000 1.155 1 P CA 0.000 62.997 63.100 -0.172 0.000 0.800 1 P CB 0.000 31.568 31.700 -0.220 0.000 0.726 2 H N 0.500 119.560 119.070 -0.017 0.000 2.529 2 H HA 0.473 5.030 4.556 0.002 0.000 0.348 2 H C -0.524 174.690 175.328 -0.190 0.000 1.079 2 H CA -0.432 55.555 56.048 -0.101 0.000 1.198 2 H CB 2.678 32.387 29.762 -0.088 0.000 1.521 2 H HN -0.017 nan 8.280 nan 0.000 0.514 3 S N 2.226 117.832 115.700 -0.157 0.000 2.537 3 S HA 0.176 4.647 4.470 0.002 0.000 0.275 3 S C -0.362 173.964 174.600 -0.457 0.000 1.272 3 S CA -0.400 57.664 58.200 -0.227 0.000 1.050 3 S CB 0.142 63.258 63.200 -0.139 0.000 0.961 3 S HN 0.593 nan 8.310 nan 0.000 0.496 4 H N 3.797 122.802 119.070 -0.109 0.000 2.439 4 H HA 0.271 4.828 4.556 0.002 0.000 0.228 4 H C -2.428 172.831 175.328 -0.115 0.000 1.423 4 H CA -1.419 54.573 56.048 -0.093 0.000 1.386 4 H CB 0.038 29.747 29.762 -0.088 0.000 1.641 4 H HN 0.533 nan 8.280 nan 0.000 0.508 5 P HA -0.139 nan 4.420 nan 0.000 0.255 5 P C 0.867 178.149 177.300 -0.030 0.000 1.123 5 P CA 0.421 63.492 63.100 -0.048 0.000 0.766 5 P CB 0.585 32.257 31.700 -0.046 0.000 0.705 6 A N 4.069 126.868 122.820 -0.034 0.000 1.970 6 A HA 0.075 4.396 4.320 0.002 0.000 0.216 6 A C 0.746 178.316 177.584 -0.023 0.000 1.170 6 A CA 1.020 53.054 52.037 -0.005 0.000 0.645 6 A CB -0.106 18.919 19.000 0.042 0.000 0.816 6 A HN 0.504 nan 8.150 nan 0.000 0.447 7 L N -0.380 120.806 121.223 -0.061 0.000 2.388 7 L HA 0.418 4.759 4.340 0.002 0.000 0.264 7 L C 0.236 177.039 176.870 -0.112 0.000 0.998 7 L CA -0.833 53.950 54.840 -0.097 0.000 0.817 7 L CB 2.321 44.279 42.059 -0.168 0.000 1.338 7 L HN 0.224 nan 8.230 nan 0.000 0.414 8 T N -2.438 112.059 114.554 -0.095 0.000 2.847 8 T HA 0.335 4.686 4.350 0.002 0.000 0.279 8 T C -2.099 172.534 174.700 -0.112 0.000 0.984 8 T CA -1.739 60.311 62.100 -0.083 0.000 0.988 8 T CB 1.469 70.305 68.868 -0.054 0.000 1.040 8 T HN 0.304 nan 8.240 nan 0.000 0.528 9 P HA -0.049 nan 4.420 nan 0.000 0.218 9 P C 1.180 178.435 177.300 -0.075 0.000 1.148 9 P CA 0.946 63.993 63.100 -0.089 0.000 0.822 9 P CB 0.057 31.725 31.700 -0.055 0.000 0.784 10 E N -0.478 119.689 120.200 -0.055 0.000 2.072 10 E HA -0.172 4.179 4.350 0.002 0.000 0.191 10 E C 2.121 178.700 176.600 -0.036 0.000 0.985 10 E CA 1.224 57.603 56.400 -0.035 0.000 0.801 10 E CB -0.843 28.843 29.700 -0.025 0.000 0.750 10 E HN 0.388 nan 8.360 nan 0.000 0.452 11 Q N 0.301 120.068 119.800 -0.055 0.000 2.119 11 Q HA -0.069 4.272 4.340 0.002 0.000 0.201 11 Q C 1.976 177.938 176.000 -0.064 0.000 0.972 11 Q CA 1.033 56.808 55.803 -0.047 0.000 0.847 11 Q CB -0.050 28.655 28.738 -0.055 0.000 0.903 11 Q HN 0.176 nan 8.270 nan 0.000 0.433 12 K N 0.992 121.289 120.400 -0.171 0.000 2.026 12 K HA -0.175 4.146 4.320 0.002 0.000 0.208 12 K C 2.094 178.720 176.600 0.043 0.000 1.048 12 K CA 1.182 57.292 56.287 -0.295 0.000 0.929 12 K CB -0.115 32.019 32.500 -0.610 0.000 0.713 12 K HN 0.038 nan 8.250 nan 0.000 0.439 13 K N 1.680 122.090 120.400 0.016 0.000 2.032 13 K HA -0.264 4.057 4.320 0.002 0.000 0.209 13 K C 2.137 178.781 176.600 0.074 0.000 1.048 13 K CA 1.942 58.262 56.287 0.056 0.000 0.927 13 K CB -0.036 32.473 32.500 0.016 0.000 0.712 13 K HN 0.160 nan 8.250 nan 0.000 0.441 14 E N 0.557 120.789 120.200 0.054 0.000 2.058 14 E HA -0.217 4.134 4.350 0.002 0.000 0.194 14 E C 2.124 178.780 176.600 0.094 0.000 0.997 14 E CA 1.438 57.873 56.400 0.060 0.000 0.801 14 E CB -0.111 29.615 29.700 0.043 0.000 0.746 14 E HN 0.373 nan 8.360 nan 0.000 0.450 15 L N 0.291 121.593 121.223 0.130 0.000 2.017 15 L HA -0.156 4.185 4.340 0.002 0.000 0.208 15 L C 2.843 179.819 176.870 0.176 0.000 1.073 15 L CA 1.230 56.168 54.840 0.164 0.000 0.745 15 L CB -0.530 41.671 42.059 0.237 0.000 0.894 15 L HN 0.182 nan 8.230 nan 0.000 0.432 16 S N -0.267 115.583 115.700 0.250 0.000 2.356 16 S HA -0.208 4.263 4.470 0.002 0.000 0.223 16 S C 1.640 176.392 174.600 0.253 0.000 1.032 16 S CA 1.675 60.022 58.200 0.245 0.000 1.005 16 S CB -0.226 63.132 63.200 0.263 0.000 0.867 16 S HN 0.390 nan 8.310 nan 0.000 0.449 17 D N 1.243 121.726 120.400 0.138 0.000 2.123 17 D HA -0.061 4.580 4.640 0.002 0.000 0.196 17 D C 1.876 178.234 176.300 0.095 0.000 0.992 17 D CA 1.137 55.189 54.000 0.086 0.000 0.833 17 D CB -0.424 40.401 40.800 0.042 0.000 0.954 17 D HN 0.460 nan 8.370 nan 0.000 0.455 18 I N 1.042 121.661 120.570 0.081 0.000 2.142 18 I HA -0.280 3.891 4.170 0.002 0.000 0.240 18 I C 2.490 178.602 176.117 -0.007 0.000 1.078 18 I CA 1.144 62.472 61.300 0.048 0.000 1.343 18 I CB -0.315 37.725 38.000 0.068 0.000 1.046 18 I HN -0.062 nan 8.210 nan 0.000 0.405 19 A N 0.258 123.072 122.820 -0.011 0.000 1.908 19 A HA -0.288 4.034 4.320 0.002 0.000 0.218 19 A C 2.059 179.543 177.584 -0.168 0.000 1.181 19 A CA 2.071 54.032 52.037 -0.127 0.000 0.627 19 A CB -1.122 17.792 19.000 -0.143 0.000 0.818 19 A HN 0.467 nan 8.150 nan 0.000 0.445 20 H N -0.781 118.240 119.070 -0.081 0.000 2.389 20 H HA 0.009 4.566 4.556 0.002 0.000 0.299 20 H C 2.338 177.615 175.328 -0.084 0.000 1.081 20 H CA 1.591 57.595 56.048 -0.074 0.000 1.345 20 H CB -0.032 29.703 29.762 -0.045 0.000 1.393 20 H HN 0.425 nan 8.280 nan 0.000 0.520 21 R N 0.092 120.614 120.500 0.037 0.000 2.096 21 R HA -0.084 4.257 4.340 0.002 0.000 0.235 21 R C 2.148 178.397 176.300 -0.084 0.000 1.127 21 R CA 1.442 57.534 56.100 -0.013 0.000 0.968 21 R CB -0.281 30.017 30.300 -0.004 0.000 0.861 21 R HN 0.348 nan 8.270 nan 0.000 0.440 22 I N 0.786 121.261 120.570 -0.159 0.000 2.226 22 I HA -0.183 3.988 4.170 0.002 0.000 0.245 22 I C 1.793 177.752 176.117 -0.262 0.000 1.100 22 I CA 1.149 62.289 61.300 -0.267 0.000 1.374 22 I CB -0.057 37.660 38.000 -0.473 0.000 1.057 22 I HN 0.039 nan 8.210 nan 0.000 0.413 23 V N -1.480 118.296 119.914 -0.230 0.000 3.099 23 V HA 0.542 4.663 4.120 0.002 0.000 0.356 23 V C 0.849 176.864 176.094 -0.131 0.000 1.364 23 V CA -0.767 61.404 62.300 -0.217 0.000 1.229 23 V CB -1.044 30.638 31.823 -0.234 0.000 1.227 23 V HN 0.157 nan 8.190 nan 0.000 0.493 24 A N 1.504 124.270 122.820 -0.090 0.000 2.507 24 A HA 0.469 4.790 4.320 0.002 0.000 0.235 24 A C -1.927 175.635 177.584 -0.038 0.000 1.070 24 A CA -0.736 51.279 52.037 -0.037 0.000 0.768 24 A CB -0.697 18.290 19.000 -0.022 0.000 1.011 24 A HN 0.503 nan 8.150 nan 0.000 0.502 25 P HA 0.107 nan 4.420 nan 0.000 0.259 25 P C 1.029 178.330 177.300 0.001 0.000 1.163 25 P CA 2.239 65.338 63.100 -0.002 0.000 0.760 25 P CB 0.184 31.888 31.700 0.007 0.000 0.762 26 G N 2.010 110.819 108.800 0.015 0.000 2.184 26 G HA2 -0.270 3.691 3.960 0.002 0.000 0.264 26 G HA3 -0.270 3.691 3.960 0.002 0.000 0.264 26 G C 0.027 174.952 174.900 0.042 0.000 0.975 26 G CA -0.011 45.112 45.100 0.039 0.000 0.642 26 G HN 0.544 nan 8.290 nan 0.000 0.536 27 K N 0.046 120.429 120.400 -0.027 0.000 2.156 27 K HA 0.677 4.998 4.320 0.002 0.000 0.250 27 K C 0.489 176.881 176.600 -0.346 0.000 0.955 27 K CA -0.178 56.050 56.287 -0.099 0.000 0.855 27 K CB 2.068 34.502 32.500 -0.110 0.000 1.101 27 K HN 0.349 nan 8.250 nan 0.000 0.434 28 G N 1.096 109.505 108.800 -0.650 0.000 2.921 28 G HA2 0.639 4.600 3.960 0.002 0.000 0.291 28 G HA3 0.639 4.600 3.960 0.002 0.000 0.291 28 G C -1.242 173.083 174.900 -0.958 0.000 1.370 28 G CA -0.799 43.306 45.100 -1.658 0.000 0.847 28 G HN 0.443 nan 8.290 nan 0.000 0.532 29 I N 0.327 120.368 120.570 -0.882 0.000 2.474 29 I HA 0.351 4.522 4.170 0.002 0.000 0.294 29 I C -0.900 175.252 176.117 0.059 0.000 1.005 29 I CA -0.792 60.359 61.300 -0.249 0.000 1.113 29 I CB 2.115 40.013 38.000 -0.170 0.000 1.289 29 I HN 0.289 nan 8.210 nan 0.000 0.436 30 L N 6.840 128.146 121.223 0.139 0.000 2.257 30 L HA 0.617 4.958 4.340 0.002 0.000 0.290 30 L C 0.055 176.995 176.870 0.117 0.000 1.044 30 L CA -0.093 54.861 54.840 0.190 0.000 0.810 30 L CB 0.904 43.059 42.059 0.160 0.000 1.193 30 L HN 0.668 nan 8.230 nan 0.000 0.425 31 A N 5.055 127.956 122.820 0.134 0.000 2.478 31 A HA 0.709 5.030 4.320 0.002 0.000 0.327 31 A C 0.499 178.110 177.584 0.046 0.000 1.431 31 A CA 0.097 52.192 52.037 0.097 0.000 1.014 31 A CB -0.048 19.029 19.000 0.129 0.000 1.143 31 A HN 1.081 nan 8.150 nan 0.000 0.532 32 A N 3.224 126.038 122.820 -0.009 0.000 2.911 32 A HA 0.243 4.565 4.320 0.002 0.000 0.304 32 A C 0.663 178.234 177.584 -0.021 0.000 1.144 32 A CA -0.311 51.694 52.037 -0.053 0.000 0.988 32 A CB -0.402 18.495 19.000 -0.171 0.000 1.141 32 A HN 0.819 nan 8.150 nan 0.000 0.552 33 N N -0.044 118.669 118.700 0.021 0.000 2.327 33 N HA 0.039 4.780 4.740 0.002 0.000 0.231 33 N C -0.847 174.695 175.510 0.053 0.000 1.130 33 N CA -0.144 52.955 53.050 0.082 0.000 0.845 33 N CB 0.326 38.861 38.487 0.080 0.000 1.073 33 N HN 0.372 nan 8.380 nan 0.000 0.496 34 E N 1.379 121.558 120.200 -0.035 0.000 2.384 34 E HA 0.070 4.421 4.350 0.002 0.000 0.266 34 E C 0.381 176.720 176.600 -0.436 0.000 1.012 34 E CA -0.247 56.066 56.400 -0.145 0.000 0.901 34 E CB 0.763 30.415 29.700 -0.081 0.000 0.967 34 E HN 0.392 nan 8.360 nan 0.000 0.435 35 S N 1.434 116.755 115.700 -0.631 0.000 2.645 35 S HA 0.109 4.580 4.470 0.002 0.000 0.266 35 S C 1.038 175.295 174.600 -0.571 0.000 1.258 35 S CA -0.519 56.979 58.200 -1.171 0.000 0.990 35 S CB 1.131 63.882 63.200 -0.749 0.000 0.967 35 S HN 0.486 nan 8.310 nan 0.000 0.556 36 T N 1.320 115.605 114.554 -0.449 0.000 2.737 36 T HA -0.045 4.306 4.350 0.002 0.000 0.269 36 T C 1.956 176.580 174.700 -0.127 0.000 1.040 36 T CA 1.823 63.820 62.100 -0.172 0.000 1.142 36 T CB -1.123 67.710 68.868 -0.057 0.000 0.861 36 T HN 0.850 nan 8.240 nan 0.000 0.456 37 G N 1.404 110.120 108.800 -0.140 0.000 2.404 37 G HA2 -0.189 3.772 3.960 0.002 0.000 0.215 37 G HA3 -0.189 3.772 3.960 0.002 0.000 0.215 37 G C 1.904 176.750 174.900 -0.091 0.000 1.174 37 G CA 1.179 46.224 45.100 -0.092 0.000 0.780 37 G HN 0.632 nan 8.290 nan 0.000 0.537 38 S N 0.316 115.943 115.700 -0.121 0.000 2.428 38 S HA 0.019 4.490 4.470 0.002 0.000 0.230 38 S C 2.182 176.735 174.600 -0.077 0.000 1.014 38 S CA 0.872 59.016 58.200 -0.093 0.000 0.957 38 S CB -0.095 63.045 63.200 -0.100 0.000 0.784 38 S HN 0.176 nan 8.310 nan 0.000 0.499 39 I N 2.332 122.847 120.570 -0.092 0.000 2.761 39 I HA 0.207 4.379 4.170 0.002 0.000 0.261 39 I C 2.368 178.460 176.117 -0.041 0.000 1.198 39 I CA 0.168 61.435 61.300 -0.054 0.000 1.482 39 I CB -0.802 37.172 38.000 -0.044 0.000 1.100 39 I HN 0.280 nan 8.210 nan 0.000 0.445 40 A N 0.360 123.152 122.820 -0.047 0.000 1.884 40 A HA -0.304 4.017 4.320 0.002 0.000 0.219 40 A C 2.418 179.981 177.584 -0.035 0.000 1.197 40 A CA 2.130 54.147 52.037 -0.035 0.000 0.637 40 A CB -0.694 18.285 19.000 -0.036 0.000 0.827 40 A HN 0.425 nan 8.150 nan 0.000 0.450 41 K N -1.205 119.172 120.400 -0.037 0.000 2.148 41 K HA -0.111 4.211 4.320 0.002 0.000 0.204 41 K C 2.380 178.956 176.600 -0.040 0.000 1.050 41 K CA 0.876 57.141 56.287 -0.036 0.000 0.942 41 K CB -0.111 32.369 32.500 -0.034 0.000 0.724 41 K HN 0.312 nan 8.250 nan 0.000 0.446 42 R N 0.902 121.376 120.500 -0.043 0.000 2.088 42 R HA -0.124 4.217 4.340 0.002 0.000 0.232 42 R C 2.362 178.623 176.300 -0.065 0.000 1.136 42 R CA 1.342 57.411 56.100 -0.053 0.000 0.926 42 R CB -1.130 29.133 30.300 -0.061 0.000 0.837 42 R HN 0.228 nan 8.270 nan 0.000 0.429 43 L N 1.014 122.202 121.223 -0.058 0.000 2.127 43 L HA -0.183 4.158 4.340 0.002 0.000 0.211 43 L C 2.864 179.689 176.870 -0.076 0.000 1.089 43 L CA 1.314 56.118 54.840 -0.060 0.000 0.757 43 L CB -0.567 41.486 42.059 -0.012 0.000 0.899 43 L HN 0.321 nan 8.230 nan 0.000 0.434 44 Q N 0.449 120.215 119.800 -0.057 0.000 2.084 44 Q HA -0.215 4.126 4.340 0.002 0.000 0.202 44 Q C 2.418 178.381 176.000 -0.061 0.000 0.978 44 Q CA 2.135 57.905 55.803 -0.055 0.000 0.844 44 Q CB 0.003 28.717 28.738 -0.041 0.000 0.898 44 Q HN 0.594 nan 8.270 nan 0.000 0.426 45 S N 0.682 116.348 115.700 -0.057 0.000 2.419 45 S HA -0.165 4.306 4.470 0.002 0.000 0.235 45 S C 1.649 176.208 174.600 -0.068 0.000 1.019 45 S CA 1.257 59.425 58.200 -0.053 0.000 0.982 45 S CB -0.697 62.477 63.200 -0.042 0.000 0.789 45 S HN 0.607 nan 8.310 nan 0.000 0.490 46 I N -2.315 118.198 120.570 -0.096 0.000 3.874 46 I HA 0.581 4.753 4.170 0.002 0.000 0.331 46 I C 0.980 177.000 176.117 -0.162 0.000 1.489 46 I CA -0.220 61.000 61.300 -0.133 0.000 1.187 46 I CB -0.689 37.205 38.000 -0.178 0.000 1.150 46 I HN 0.242 nan 8.210 nan 0.000 0.412 47 G N 2.042 110.770 108.800 -0.120 0.000 2.395 47 G HA2 -0.245 3.716 3.960 0.002 0.000 0.300 47 G HA3 -0.245 3.716 3.960 0.002 0.000 0.300 47 G C -0.012 174.801 174.900 -0.146 0.000 0.998 47 G CA 0.762 45.794 45.100 -0.114 0.000 1.046 47 G HN 0.537 nan 8.290 nan 0.000 0.513 48 T N -0.134 114.327 114.554 -0.155 0.000 2.786 48 T HA 0.435 4.786 4.350 0.002 0.000 0.283 48 T C 0.152 174.803 174.700 -0.082 0.000 0.992 48 T CA -0.547 61.450 62.100 -0.170 0.000 0.954 48 T CB 1.956 70.651 68.868 -0.287 0.000 0.934 48 T HN 0.446 nan 8.240 nan 0.000 0.440 49 E N 2.534 122.700 120.200 -0.057 0.000 2.415 49 E HA -0.037 4.314 4.350 0.002 0.000 0.263 49 E C 0.208 176.817 176.600 0.015 0.000 0.995 49 E CA -0.208 56.181 56.400 -0.019 0.000 0.915 49 E CB 0.353 30.045 29.700 -0.014 0.000 0.951 49 E HN 0.425 nan 8.360 nan 0.000 0.449 50 N N 3.675 122.385 118.700 0.018 0.000 3.050 50 N HA 0.005 4.746 4.740 0.002 0.000 0.289 50 N C -1.103 174.440 175.510 0.055 0.000 1.209 50 N CA -0.106 52.968 53.050 0.040 0.000 1.154 50 N CB 0.017 38.516 38.487 0.020 0.000 1.444 50 N HN 0.429 nan 8.380 nan 0.000 0.529 51 T N -2.198 112.401 114.554 0.076 0.000 2.912 51 T HA 0.229 4.580 4.350 0.002 0.000 0.280 51 T C 0.995 175.762 174.700 0.111 0.000 0.989 51 T CA -0.721 61.427 62.100 0.080 0.000 0.995 51 T CB 1.515 70.427 68.868 0.073 0.000 1.077 51 T HN 0.340 nan 8.240 nan 0.000 0.531 52 E N -0.187 120.078 120.200 0.108 0.000 2.106 52 E HA -0.180 4.171 4.350 0.002 0.000 0.192 52 E C 1.811 178.506 176.600 0.158 0.000 0.984 52 E CA 1.069 57.548 56.400 0.132 0.000 0.806 52 E CB 0.004 29.775 29.700 0.118 0.000 0.750 52 E HN 0.762 nan 8.360 nan 0.000 0.458 53 E N 1.095 121.383 120.200 0.146 0.000 2.072 53 E HA -0.152 4.199 4.350 0.002 0.000 0.191 53 E C 1.456 178.203 176.600 0.245 0.000 0.985 53 E CA 1.745 58.249 56.400 0.172 0.000 0.801 53 E CB -0.295 29.481 29.700 0.126 0.000 0.750 53 E HN 0.324 nan 8.360 nan 0.000 0.452 54 N N -0.478 118.366 118.700 0.240 0.000 2.188 54 N HA -0.086 4.655 4.740 0.002 0.000 0.184 54 N C 1.873 177.620 175.510 0.395 0.000 1.018 54 N CA 0.771 54.037 53.050 0.361 0.000 0.858 54 N CB -0.015 38.651 38.487 0.299 0.000 0.989 54 N HN 0.095 nan 8.380 nan 0.000 0.426 55 R N 0.824 121.491 120.500 0.277 0.000 2.073 55 R HA -0.024 4.317 4.340 0.002 0.000 0.229 55 R C 2.289 178.717 176.300 0.212 0.000 1.120 55 R CA 0.654 56.898 56.100 0.240 0.000 0.967 55 R CB -0.213 30.196 30.300 0.181 0.000 0.862 55 R HN 0.224 nan 8.270 nan 0.000 0.436 56 R N 0.341 120.989 120.500 0.246 0.000 2.073 56 R HA -0.164 4.177 4.340 0.002 0.000 0.234 56 R C 2.087 178.533 176.300 0.244 0.000 1.134 56 R CA 1.501 57.776 56.100 0.292 0.000 0.952 56 R CB -0.313 30.158 30.300 0.285 0.000 0.850 56 R HN 0.132 nan 8.270 nan 0.000 0.433 57 F N 0.443 120.463 119.950 0.116 0.000 2.102 57 F HA -0.271 4.257 4.527 0.002 0.000 0.298 57 F C 2.134 177.823 175.800 -0.185 0.000 1.105 57 F CA 1.765 59.787 58.000 0.036 0.000 1.239 57 F CB -0.699 38.377 39.000 0.127 0.000 0.991 57 F HN 0.088 nan 8.300 nan 0.000 0.474 58 Y N 1.071 121.164 120.300 -0.345 0.000 2.181 58 Y HA -0.205 4.346 4.550 0.002 0.000 0.288 58 Y C 2.422 177.981 175.900 -0.570 0.000 1.146 58 Y CA 1.765 59.416 58.100 -0.749 0.000 1.164 58 Y CB -0.619 37.480 38.460 -0.602 0.000 0.982 58 Y HN -0.097 nan 8.280 nan 0.000 0.515 59 R N 0.450 120.611 120.500 -0.565 0.000 2.092 59 R HA -0.151 4.190 4.340 0.002 0.000 0.231 59 R C 2.439 178.235 176.300 -0.840 0.000 1.119 59 R CA 1.643 57.299 56.100 -0.741 0.000 0.970 59 R CB -0.878 29.066 30.300 -0.593 0.000 0.864 59 R HN 0.581 nan 8.270 nan 0.000 0.440 60 Q N 0.240 119.657 119.800 -0.639 0.000 2.084 60 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 60 Q C 2.011 177.697 176.000 -0.523 0.000 0.978 60 Q CA 1.511 57.047 55.803 -0.445 0.000 0.844 60 Q CB -0.187 28.463 28.738 -0.147 0.000 0.898 60 Q HN 0.402 nan 8.270 nan 0.000 0.426 61 L N 0.327 121.121 121.223 -0.715 0.000 2.013 61 L HA -0.238 4.103 4.340 0.002 0.000 0.212 61 L C 2.155 178.713 176.870 -0.521 0.000 1.073 61 L CA 1.313 55.764 54.840 -0.649 0.000 0.753 61 L CB -0.149 41.437 42.059 -0.788 0.000 0.890 61 L HN 0.329 nan 8.230 nan 0.000 0.432 62 L N -1.242 119.558 121.223 -0.706 0.000 2.044 62 L HA -0.193 4.148 4.340 0.002 0.000 0.205 62 L C 2.386 178.951 176.870 -0.510 0.000 1.075 62 L CA 0.524 54.906 54.840 -0.763 0.000 0.747 62 L CB -0.494 40.961 42.059 -1.008 0.000 0.903 62 L HN 0.240 nan 8.230 nan 0.000 0.435 63 L N -0.210 120.723 121.223 -0.482 0.000 2.275 63 L HA -0.118 4.223 4.340 0.002 0.000 0.215 63 L C 2.248 179.025 176.870 -0.155 0.000 1.119 63 L CA 1.850 56.503 54.840 -0.312 0.000 0.790 63 L CB -1.089 40.713 42.059 -0.428 0.000 0.919 63 L HN 0.411 nan 8.230 nan 0.000 0.443 64 T N -3.842 110.617 114.554 -0.158 0.000 3.176 64 T HA 0.532 4.883 4.350 0.002 0.000 0.263 64 T C 0.757 175.435 174.700 -0.037 0.000 1.021 64 T CA 0.044 62.101 62.100 -0.072 0.000 0.905 64 T CB -0.169 68.659 68.868 -0.067 0.000 1.057 64 T HN 0.139 nan 8.240 nan 0.000 0.558 65 A N 2.482 125.302 122.820 -0.000 0.000 2.475 65 A HA 0.423 4.744 4.320 0.002 0.000 0.239 65 A C 0.570 178.174 177.584 0.034 0.000 1.087 65 A CA -0.278 51.791 52.037 0.054 0.000 0.779 65 A CB -0.301 18.816 19.000 0.194 0.000 1.036 65 A HN 0.770 nan 8.150 nan 0.000 0.506 66 D N -0.088 120.325 120.400 0.022 0.000 2.346 66 D HA 0.041 4.682 4.640 0.002 0.000 0.236 66 D C 0.063 176.367 176.300 0.007 0.000 1.259 66 D CA 0.060 54.067 54.000 0.011 0.000 0.898 66 D CB 0.340 41.144 40.800 0.007 0.000 1.178 66 D HN 0.416 nan 8.370 nan 0.000 0.457 67 D N -0.284 120.119 120.400 0.005 0.000 2.389 67 D HA -0.132 4.509 4.640 0.002 0.000 0.221 67 D C 1.649 177.945 176.300 -0.006 0.000 0.974 67 D CA 0.555 54.557 54.000 0.003 0.000 0.923 67 D CB -0.119 40.684 40.800 0.004 0.000 0.892 67 D HN 0.435 nan 8.370 nan 0.000 0.518 68 R N 0.255 120.746 120.500 -0.015 0.000 2.152 68 R HA -0.083 4.258 4.340 0.002 0.000 0.232 68 R C 2.248 178.523 176.300 -0.043 0.000 1.117 68 R CA 0.843 56.927 56.100 -0.027 0.000 0.981 68 R CB -0.067 30.212 30.300 -0.034 0.000 0.870 68 R HN 0.250 nan 8.270 nan 0.000 0.451 69 V N -1.881 118.003 119.914 -0.050 0.000 3.129 69 V HA -0.012 4.109 4.120 0.002 0.000 0.259 69 V C 1.199 177.286 176.094 -0.012 0.000 1.116 69 V CA 1.052 63.312 62.300 -0.067 0.000 1.127 69 V CB -0.325 31.443 31.823 -0.091 0.000 0.742 69 V HN 0.069 nan 8.190 nan 0.000 0.474 70 N N 2.144 120.844 118.700 0.000 0.000 2.060 70 N HA -0.093 4.648 4.740 0.002 0.000 0.195 70 N C -0.649 174.865 175.510 0.008 0.000 1.028 70 N CA 2.531 55.587 53.050 0.009 0.000 0.861 70 N CB -1.729 36.763 38.487 0.007 0.000 1.029 70 N HN 0.476 nan 8.380 nan 0.000 0.428 71 P HA 0.145 nan 4.420 nan 0.000 0.236 71 P C 0.453 177.762 177.300 0.016 0.000 1.177 71 P CA 0.594 63.698 63.100 0.006 0.000 0.773 71 P CB 0.153 31.856 31.700 0.005 0.000 0.878 72 C N -1.408 117.907 119.300 0.025 0.000 2.551 72 C HA 0.199 4.661 4.460 0.002 0.000 0.277 72 C C 1.004 176.060 174.990 0.111 0.000 1.349 72 C CA -0.009 59.054 59.018 0.074 0.000 1.750 72 C CB -0.433 27.331 27.740 0.040 0.000 2.058 72 C HN 0.090 nan 8.230 nan 0.000 0.518 73 I N 2.085 122.690 120.570 0.060 0.000 2.330 73 I HA 0.274 4.445 4.170 0.002 0.000 0.286 73 I C 1.300 177.407 176.117 -0.017 0.000 1.025 73 I CA 0.208 61.534 61.300 0.043 0.000 1.197 73 I CB 0.353 38.410 38.000 0.095 0.000 1.358 73 I HN 0.257 nan 8.210 nan 0.000 0.467 74 G N 4.660 113.403 108.800 -0.094 0.000 2.603 74 G HA2 0.330 4.292 3.960 0.002 0.000 0.214 74 G HA3 0.330 4.292 3.960 0.002 0.000 0.214 74 G C 0.610 175.461 174.900 -0.083 0.000 1.140 74 G CA 0.330 45.367 45.100 -0.105 0.000 0.800 74 G HN 0.715 nan 8.290 nan 0.000 0.533 75 G N -1.438 107.323 108.800 -0.065 0.000 2.698 75 G HA2 0.490 4.451 3.960 0.002 0.000 0.293 75 G HA3 0.490 4.451 3.960 0.002 0.000 0.293 75 G C -2.106 172.891 174.900 0.162 0.000 1.437 75 G CA -0.392 44.756 45.100 0.079 0.000 0.852 75 G HN 0.353 nan 8.290 nan 0.000 0.499 76 V N 1.401 121.462 119.914 0.245 0.000 2.577 76 V HA 0.435 4.556 4.120 0.002 0.000 0.303 76 V C -0.247 175.875 176.094 0.048 0.000 1.042 76 V CA -0.576 61.791 62.300 0.111 0.000 0.872 76 V CB 1.592 33.416 31.823 0.001 0.000 0.998 76 V HN 0.674 nan 8.190 nan 0.000 0.423 77 I N 5.828 126.419 120.570 0.036 0.000 2.325 77 I HA 0.440 4.612 4.170 0.002 0.000 0.291 77 I C -0.348 175.709 176.117 -0.100 0.000 1.019 77 I CA -0.156 61.094 61.300 -0.083 0.000 1.302 77 I CB 0.958 38.971 38.000 0.023 0.000 1.401 77 I HN 0.353 nan 8.210 nan 0.000 0.485 78 L N 5.396 126.520 121.223 -0.165 0.000 2.313 78 L HA 0.534 4.875 4.340 0.002 0.000 0.268 78 L C -0.499 176.348 176.870 -0.038 0.000 1.010 78 L CA -0.806 53.971 54.840 -0.105 0.000 0.814 78 L CB 1.869 43.836 42.059 -0.153 0.000 1.304 78 L HN 0.394 nan 8.230 nan 0.000 0.441 79 F N -0.465 119.430 119.950 -0.092 0.000 2.377 79 F HA 0.253 4.781 4.527 0.002 0.000 0.328 79 F C 1.407 177.219 175.800 0.020 0.000 1.094 79 F CA -0.095 57.889 58.000 -0.027 0.000 1.093 79 F CB 0.904 39.913 39.000 0.015 0.000 1.214 79 F HN 0.524 nan 8.300 nan 0.000 0.518 80 H N 1.939 120.513 119.070 -0.825 0.000 2.272 80 H HA -0.266 4.291 4.556 0.002 0.000 0.289 80 H C 2.172 177.478 175.328 -0.037 0.000 1.100 80 H CA 2.767 58.586 56.048 -0.382 0.000 1.209 80 H CB -0.148 29.354 29.762 -0.433 0.000 1.348 80 H HN 0.834 nan 8.280 nan 0.000 0.481 81 E N -1.077 119.199 120.200 0.125 0.000 2.065 81 E HA -0.243 4.108 4.350 0.002 0.000 0.201 81 E C 1.991 178.734 176.600 0.239 0.000 1.016 81 E CA 2.251 58.839 56.400 0.314 0.000 0.818 81 E CB -0.154 29.823 29.700 0.462 0.000 0.749 81 E HN 0.645 nan 8.360 nan 0.000 0.453 82 T N 1.411 116.098 114.554 0.222 0.000 2.867 82 T HA -0.148 4.203 4.350 0.002 0.000 0.268 82 T C 1.771 176.542 174.700 0.118 0.000 1.057 82 T CA 0.963 63.189 62.100 0.209 0.000 1.136 82 T CB -0.255 68.687 68.868 0.124 0.000 0.874 82 T HN 0.138 nan 8.240 nan 0.000 0.466 83 L N 0.326 121.472 121.223 -0.128 0.000 2.261 83 L HA -0.046 4.296 4.340 0.002 0.000 0.216 83 L C 1.001 177.514 176.870 -0.596 0.000 1.114 83 L CA 1.598 56.197 54.840 -0.402 0.000 0.777 83 L CB -0.517 41.142 42.059 -0.666 0.000 0.910 83 L HN 0.293 nan 8.230 nan 0.000 0.440 84 Y N -1.317 118.953 120.300 -0.049 0.000 2.584 84 Y HA 0.346 4.897 4.550 0.002 0.000 0.254 84 Y C 0.869 176.734 175.900 -0.057 0.000 1.177 84 Y CA -0.638 57.426 58.100 -0.059 0.000 1.216 84 Y CB -0.103 38.308 38.460 -0.081 0.000 1.172 84 Y HN 0.232 nan 8.280 nan 0.000 0.529 85 Q N 0.494 120.305 119.800 0.018 0.000 2.180 85 Q HA 0.505 4.846 4.340 0.002 0.000 0.241 85 Q C -0.563 175.080 176.000 -0.596 0.000 0.970 85 Q CA -0.831 54.889 55.803 -0.139 0.000 0.919 85 Q CB 1.778 30.549 28.738 0.055 0.000 1.222 85 Q HN 0.122 nan 8.270 nan 0.000 0.482 86 K N -0.146 119.835 120.400 -0.699 0.000 2.385 86 K HA 0.668 4.989 4.320 0.002 0.000 0.248 86 K C -1.081 175.025 176.600 -0.823 0.000 0.955 86 K CA -0.717 55.106 56.287 -0.773 0.000 0.816 86 K CB 1.957 34.260 32.500 -0.328 0.000 1.250 86 K HN 0.632 nan 8.250 nan 0.000 0.434 87 A N 0.707 123.175 122.820 -0.586 0.000 2.259 87 A HA 0.117 4.438 4.320 0.002 0.000 0.278 87 A C 0.372 177.912 177.584 -0.073 0.000 1.107 87 A CA -0.184 51.761 52.037 -0.155 0.000 0.828 87 A CB 0.059 19.088 19.000 0.047 0.000 1.111 87 A HN 0.829 nan 8.150 nan 0.000 0.498 88 D N 0.215 120.624 120.400 0.015 0.000 2.228 88 D HA -0.157 4.484 4.640 0.002 0.000 0.203 88 D C 0.844 177.149 176.300 0.010 0.000 0.988 88 D CA 1.874 55.893 54.000 0.032 0.000 0.864 88 D CB -0.207 40.637 40.800 0.073 0.000 0.928 88 D HN 0.721 nan 8.370 nan 0.000 0.469 89 D N -1.210 119.189 120.400 -0.001 0.000 2.336 89 D HA 0.135 4.776 4.640 0.002 0.000 0.229 89 D C 1.539 177.825 176.300 -0.023 0.000 1.061 89 D CA 0.674 54.671 54.000 -0.005 0.000 0.875 89 D CB -0.151 40.650 40.800 0.002 0.000 0.904 89 D HN 0.195 nan 8.370 nan 0.000 0.525 90 G N 0.343 109.115 108.800 -0.047 0.000 2.205 90 G HA2 -0.372 3.589 3.960 0.002 0.000 0.261 90 G HA3 -0.372 3.589 3.960 0.002 0.000 0.261 90 G C 0.410 175.261 174.900 -0.082 0.000 0.980 90 G CA -0.034 45.029 45.100 -0.061 0.000 0.632 90 G HN 0.523 nan 8.290 nan 0.000 0.533 91 R N 2.189 122.641 120.500 -0.080 0.000 2.370 91 R HA 0.392 4.733 4.340 0.002 0.000 0.309 91 R C -1.916 174.298 176.300 -0.144 0.000 1.059 91 R CA -1.298 54.758 56.100 -0.075 0.000 0.981 91 R CB 0.607 30.888 30.300 -0.032 0.000 0.972 91 R HN 0.169 nan 8.270 nan 0.000 0.437 92 P HA -0.079 nan 4.420 nan 0.000 0.268 92 P C 0.200 177.440 177.300 -0.101 0.000 1.205 92 P CA 0.093 63.083 63.100 -0.185 0.000 0.771 92 P CB 0.447 32.085 31.700 -0.103 0.000 0.858 93 F N 3.266 123.170 119.950 -0.077 0.000 2.147 93 F HA -0.129 4.399 4.527 0.002 0.000 0.301 93 F C -0.413 175.328 175.800 -0.100 0.000 1.084 93 F CA 1.647 59.591 58.000 -0.094 0.000 1.268 93 F CB -2.911 36.023 39.000 -0.111 0.000 1.009 93 F HN 0.384 nan 8.300 nan 0.000 0.486 94 P HA -0.207 nan 4.420 nan 0.000 0.217 94 P C 1.715 179.021 177.300 0.008 0.000 1.150 94 P CA 1.677 64.772 63.100 -0.008 0.000 0.832 94 P CB -0.175 31.485 31.700 -0.067 0.000 0.787 95 Q N -0.179 119.627 119.800 0.010 0.000 2.119 95 Q HA -0.115 4.226 4.340 0.002 0.000 0.201 95 Q C 1.851 177.867 176.000 0.026 0.000 0.972 95 Q CA 1.430 57.239 55.803 0.010 0.000 0.847 95 Q CB -0.464 28.273 28.738 -0.001 0.000 0.903 95 Q HN 0.009 nan 8.270 nan 0.000 0.433 96 V N 1.080 121.027 119.914 0.053 0.000 2.343 96 V HA -0.290 3.832 4.120 0.002 0.000 0.247 96 V C 2.284 178.400 176.094 0.036 0.000 1.051 96 V CA 1.739 64.076 62.300 0.062 0.000 1.036 96 V CB -0.471 31.432 31.823 0.134 0.000 0.654 96 V HN 0.397 nan 8.190 nan 0.000 0.451 97 I N -0.498 120.090 120.570 0.030 0.000 2.179 97 I HA -0.248 3.923 4.170 0.002 0.000 0.242 97 I C 2.560 178.688 176.117 0.019 0.000 1.088 97 I CA 1.658 62.965 61.300 0.011 0.000 1.357 97 I CB -0.432 37.566 38.000 -0.003 0.000 1.051 97 I HN 0.245 nan 8.210 nan 0.000 0.409 98 K N 0.716 121.128 120.400 0.019 0.000 2.057 98 K HA -0.156 4.165 4.320 0.002 0.000 0.207 98 K C 2.190 178.801 176.600 0.018 0.000 1.049 98 K CA 1.861 58.160 56.287 0.020 0.000 0.931 98 K CB -0.281 32.229 32.500 0.017 0.000 0.714 98 K HN 0.393 nan 8.250 nan 0.000 0.440 99 S N 1.066 116.776 115.700 0.017 0.000 2.500 99 S HA -0.087 4.384 4.470 0.002 0.000 0.239 99 S C 1.343 175.952 174.600 0.014 0.000 0.989 99 S CA 0.940 59.148 58.200 0.014 0.000 0.951 99 S CB -0.078 63.131 63.200 0.014 0.000 0.759 99 S HN 0.211 nan 8.310 nan 0.000 0.523 100 K N 0.620 121.030 120.400 0.016 0.000 2.397 100 K HA 0.338 4.659 4.320 0.002 0.000 0.202 100 K C 0.977 177.587 176.600 0.016 0.000 1.022 100 K CA 0.266 56.563 56.287 0.016 0.000 1.141 100 K CB 0.169 32.681 32.500 0.019 0.000 0.857 100 K HN 0.470 nan 8.250 nan 0.000 0.514 101 G N 1.065 109.874 108.800 0.015 0.000 2.143 101 G HA2 -0.236 3.725 3.960 0.002 0.000 0.248 101 G HA3 -0.236 3.725 3.960 0.002 0.000 0.248 101 G C 0.237 175.146 174.900 0.015 0.000 0.991 101 G CA -0.060 45.048 45.100 0.013 0.000 0.689 101 G HN 0.477 nan 8.290 nan 0.000 0.522 102 G N -1.258 107.557 108.800 0.024 0.000 2.417 102 G HA2 0.711 4.672 3.960 0.002 0.000 0.334 102 G HA3 0.711 4.672 3.960 0.002 0.000 0.334 102 G C -0.202 174.733 174.900 0.058 0.000 1.150 102 G CA -0.190 44.930 45.100 0.035 0.000 0.923 102 G HN 0.838 nan 8.290 nan 0.000 0.485 103 V N 0.860 120.832 119.914 0.097 0.000 2.567 103 V HA 0.302 4.423 4.120 0.002 0.000 0.289 103 V C 0.261 176.519 176.094 0.272 0.000 1.049 103 V CA -0.594 61.811 62.300 0.176 0.000 0.969 103 V CB 1.613 33.551 31.823 0.191 0.000 0.995 103 V HN 0.478 nan 8.190 nan 0.000 0.471 104 V N 3.671 123.668 119.914 0.138 0.000 2.432 104 V HA 0.686 4.807 4.120 0.002 0.000 0.275 104 V C 0.754 176.584 176.094 -0.441 0.000 1.043 104 V CA 0.014 62.276 62.300 -0.063 0.000 0.925 104 V CB 1.183 32.946 31.823 -0.101 0.000 0.985 104 V HN 1.014 nan 8.190 nan 0.000 0.466 105 G N 3.547 111.817 108.800 -0.884 0.000 2.473 105 G HA2 0.745 4.706 3.960 0.002 0.000 0.321 105 G HA3 0.745 4.706 3.960 0.002 0.000 0.321 105 G C -1.564 172.867 174.900 -0.782 0.000 1.200 105 G CA -0.562 43.517 45.100 -1.700 0.000 0.963 105 G HN 0.610 nan 8.290 nan 0.000 0.483 106 I N -0.123 120.059 120.570 -0.646 0.000 2.534 106 I HA 0.423 4.594 4.170 0.002 0.000 0.288 106 I C -0.259 175.667 176.117 -0.317 0.000 1.077 106 I CA -1.123 59.875 61.300 -0.504 0.000 1.051 106 I CB 2.018 39.546 38.000 -0.787 0.000 1.234 106 I HN 0.372 nan 8.210 nan 0.000 0.425 107 K N 6.204 126.479 120.400 -0.208 0.000 2.379 107 K HA 0.320 4.641 4.320 0.002 0.000 0.284 107 K C 0.362 176.914 176.600 -0.081 0.000 1.044 107 K CA 0.187 56.427 56.287 -0.079 0.000 0.974 107 K CB 0.937 33.446 32.500 0.016 0.000 0.962 107 K HN 0.642 nan 8.250 nan 0.000 0.474 108 V N -0.027 119.894 119.914 0.010 0.000 3.556 108 V HA 0.080 4.201 4.120 0.002 0.000 0.287 108 V C 0.204 176.304 176.094 0.010 0.000 1.422 108 V CA -0.017 62.346 62.300 0.106 0.000 1.038 108 V CB -0.395 31.613 31.823 0.308 0.000 0.850 108 V HN 0.805 nan 8.190 nan 0.000 0.437 109 D N 0.862 121.101 120.400 -0.269 0.000 2.360 109 D HA 0.206 4.847 4.640 0.002 0.000 0.242 109 D C 0.233 176.273 176.300 -0.432 0.000 1.184 109 D CA -0.275 53.245 54.000 -0.800 0.000 0.930 109 D CB 0.686 40.583 40.800 -1.505 0.000 1.161 109 D HN 0.242 nan 8.370 nan 0.000 0.447 110 K N 0.667 120.805 120.400 -0.436 0.000 2.832 110 K HA 0.426 4.747 4.320 0.002 0.000 0.211 110 K C 0.149 176.632 176.600 -0.194 0.000 1.112 110 K CA -0.310 55.853 56.287 -0.206 0.000 1.108 110 K CB 0.483 32.915 32.500 -0.114 0.000 0.899 110 K HN 0.743 nan 8.250 nan 0.000 0.464 111 G N 0.759 109.400 108.800 -0.264 0.000 2.781 111 G HA2 -0.240 3.721 3.960 0.002 0.000 0.683 111 G HA3 -0.240 3.721 3.960 0.002 0.000 0.683 111 G C -0.202 174.590 174.900 -0.181 0.000 1.390 111 G CA -0.528 44.457 45.100 -0.192 0.000 0.850 111 G HN 0.209 nan 8.290 nan 0.000 0.557 112 V N -1.572 118.269 119.914 -0.122 0.000 2.953 112 V HA 0.876 4.997 4.120 0.002 0.000 0.304 112 V C 1.041 177.107 176.094 -0.047 0.000 1.073 112 V CA 0.214 62.467 62.300 -0.079 0.000 1.064 112 V CB 1.196 32.987 31.823 -0.054 0.000 1.047 112 V HN 2.305 nan 8.190 nan 0.000 0.478 113 V N -1.072 118.829 119.914 -0.022 0.000 3.049 113 V HA 0.752 4.874 4.120 0.002 0.000 0.309 113 V C -2.834 173.261 176.094 0.002 0.000 1.148 113 V CA -2.156 60.139 62.300 -0.008 0.000 0.990 113 V CB 1.885 33.708 31.823 0.000 0.000 1.039 113 V HN 0.902 nan 8.190 nan 0.000 0.430 114 P HA 0.363 nan 4.420 nan 0.000 0.276 114 P C -0.773 176.537 177.300 0.015 0.000 1.230 114 P CA -0.170 62.936 63.100 0.009 0.000 0.776 114 P CB 1.257 32.962 31.700 0.008 0.000 0.888 115 L N 2.795 124.029 121.223 0.019 0.000 2.261 115 L HA 0.356 4.698 4.340 0.002 0.000 0.289 115 L C 1.076 177.959 176.870 0.021 0.000 1.059 115 L CA -0.754 54.099 54.840 0.022 0.000 0.816 115 L CB 0.695 42.769 42.059 0.025 0.000 1.191 115 L HN 0.432 nan 8.230 nan 0.000 0.431 116 A N 2.726 125.558 122.820 0.019 0.000 2.531 116 A HA 0.431 4.752 4.320 0.002 0.000 0.236 116 A C 1.284 178.880 177.584 0.020 0.000 1.062 116 A CA 0.677 52.724 52.037 0.018 0.000 0.760 116 A CB 0.069 19.079 19.000 0.016 0.000 0.995 116 A HN 1.119 nan 8.150 nan 0.000 0.501 117 G N 0.884 109.696 108.800 0.020 0.000 2.157 117 G HA2 -0.107 3.854 3.960 0.002 0.000 0.248 117 G HA3 -0.107 3.854 3.960 0.002 0.000 0.248 117 G C 0.459 175.375 174.900 0.027 0.000 0.979 117 G CA 1.219 46.332 45.100 0.021 0.000 0.650 117 G HN 2.291 nan 8.290 nan 0.000 0.529 118 T N -2.755 111.817 114.554 0.029 0.000 2.940 118 T HA 0.572 4.923 4.350 0.002 0.000 0.288 118 T C 0.020 174.744 174.700 0.041 0.000 1.045 118 T CA -0.108 62.014 62.100 0.037 0.000 1.018 118 T CB 1.912 70.800 68.868 0.034 0.000 1.151 118 T HN 0.278 nan 8.240 nan 0.000 0.529 119 N N 0.087 118.818 118.700 0.051 0.000 2.968 119 N HA 0.353 5.094 4.740 0.002 0.000 0.271 119 N C 1.177 176.705 175.510 0.029 0.000 1.174 119 N CA 0.262 53.339 53.050 0.045 0.000 1.096 119 N CB -0.777 37.745 38.487 0.058 0.000 1.403 119 N HN 1.162 nan 8.380 nan 0.000 0.522 120 G N 1.511 110.325 108.800 0.023 0.000 2.179 120 G HA2 -0.284 3.677 3.960 0.002 0.000 0.257 120 G HA3 -0.284 3.677 3.960 0.002 0.000 0.257 120 G C -0.154 174.756 174.900 0.017 0.000 1.010 120 G CA 0.149 45.259 45.100 0.017 0.000 0.736 120 G HN 0.614 nan 8.290 nan 0.000 0.513 121 E N 0.131 120.343 120.200 0.021 0.000 2.314 121 E HA 0.599 4.950 4.350 0.002 0.000 0.262 121 E C 0.725 177.336 176.600 0.018 0.000 1.093 121 E CA 0.254 56.667 56.400 0.021 0.000 0.908 121 E CB 0.975 30.691 29.700 0.027 0.000 1.091 121 E HN 0.465 nan 8.360 nan 0.000 0.425 122 T N -1.940 112.624 114.554 0.017 0.000 2.865 122 T HA 0.542 4.893 4.350 0.002 0.000 0.294 122 T C -0.248 174.467 174.700 0.026 0.000 1.119 122 T CA -0.788 61.321 62.100 0.016 0.000 1.007 122 T CB 2.004 70.875 68.868 0.005 0.000 1.225 122 T HN 0.384 nan 8.240 nan 0.000 0.515 123 T N -0.554 114.019 114.554 0.032 0.000 2.773 123 T HA 0.723 5.074 4.350 0.002 0.000 0.278 123 T C -1.039 173.694 174.700 0.054 0.000 1.011 123 T CA -0.427 61.708 62.100 0.058 0.000 1.014 123 T CB 1.687 70.597 68.868 0.069 0.000 1.293 123 T HN 0.863 nan 8.240 nan 0.000 0.554 124 T N 1.885 116.509 114.554 0.116 0.000 2.863 124 T HA 0.571 4.922 4.350 0.002 0.000 0.285 124 T C -0.715 174.063 174.700 0.130 0.000 1.009 124 T CA -0.721 61.400 62.100 0.035 0.000 0.989 124 T CB 1.602 70.427 68.868 -0.072 0.000 1.004 124 T HN 0.724 nan 8.240 nan 0.000 0.455 125 Q N 0.621 120.392 119.800 -0.049 0.000 2.252 125 Q HA 0.776 5.117 4.340 0.002 0.000 0.256 125 Q C 0.484 176.421 176.000 -0.104 0.000 1.020 125 Q CA -1.003 54.828 55.803 0.045 0.000 0.913 125 Q CB 1.428 30.176 28.738 0.016 0.000 1.286 125 Q HN 0.866 nan 8.270 nan 0.000 0.480 126 G N -0.444 108.433 108.800 0.129 0.000 2.321 126 G HA2 -0.158 3.803 3.960 0.002 0.000 0.174 126 G HA3 -0.158 3.803 3.960 0.002 0.000 0.174 126 G C 0.348 175.494 174.900 0.410 0.000 1.008 126 G CA 0.029 45.208 45.100 0.133 0.000 0.739 126 G HN 0.480 nan 8.290 nan 0.000 0.502 127 L N 0.654 122.127 121.223 0.417 0.000 2.313 127 L HA 0.184 4.525 4.340 0.002 0.000 0.214 127 L C 0.473 177.444 176.870 0.168 0.000 1.119 127 L CA 0.265 55.272 54.840 0.279 0.000 0.809 127 L CB -0.246 41.916 42.059 0.171 0.000 0.933 127 L HN 0.064 nan 8.230 nan 0.000 0.449 128 D N 1.392 121.872 120.400 0.135 0.000 2.412 128 D HA 0.197 4.838 4.640 0.002 0.000 0.257 128 D C 1.252 177.596 176.300 0.073 0.000 1.217 128 D CA 1.107 55.158 54.000 0.084 0.000 0.897 128 D CB 0.805 41.643 40.800 0.062 0.000 1.132 128 D HN 0.289 nan 8.370 nan 0.000 0.493 129 G N 2.127 110.961 108.800 0.057 0.000 2.168 129 G HA2 -0.347 3.615 3.960 0.002 0.000 0.257 129 G HA3 -0.347 3.615 3.960 0.002 0.000 0.257 129 G C 0.994 175.929 174.900 0.059 0.000 0.997 129 G CA 0.519 45.644 45.100 0.041 0.000 0.708 129 G HN 0.516 nan 8.290 nan 0.000 0.520 130 L N 1.032 122.314 121.223 0.099 0.000 2.131 130 L HA 0.128 4.470 4.340 0.002 0.000 0.210 130 L C 2.673 179.606 176.870 0.106 0.000 1.092 130 L CA 3.031 57.956 54.840 0.142 0.000 0.759 130 L CB -0.737 41.446 42.059 0.206 0.000 0.903 130 L HN 0.380 nan 8.230 nan 0.000 0.435 131 S N -0.737 115.005 115.700 0.069 0.000 2.356 131 S HA -0.200 4.271 4.470 0.002 0.000 0.223 131 S C 1.850 176.469 174.600 0.032 0.000 1.032 131 S CA 1.523 59.752 58.200 0.048 0.000 1.005 131 S CB -0.208 63.011 63.200 0.032 0.000 0.867 131 S HN 0.597 nan 8.310 nan 0.000 0.449 132 E N 0.972 121.181 120.200 0.015 0.000 2.110 132 E HA -0.015 4.336 4.350 0.002 0.000 0.193 132 E C 2.332 178.905 176.600 -0.044 0.000 0.988 132 E CA 0.944 57.337 56.400 -0.011 0.000 0.804 132 E CB -0.193 29.495 29.700 -0.019 0.000 0.745 132 E HN 0.459 nan 8.360 nan 0.000 0.458 133 R N -0.349 120.123 120.500 -0.046 0.000 2.081 133 R HA -0.076 4.265 4.340 0.002 0.000 0.235 133 R C 2.357 178.585 176.300 -0.120 0.000 1.131 133 R CA 1.384 57.388 56.100 -0.160 0.000 0.960 133 R CB -0.626 29.642 30.300 -0.054 0.000 0.856 133 R HN 0.249 nan 8.270 nan 0.000 0.436 134 C N 0.054 119.409 119.300 0.092 0.000 2.429 134 C HA -0.073 4.388 4.460 0.002 0.000 0.277 134 C C 2.931 177.988 174.990 0.112 0.000 1.262 134 C CA 0.823 59.953 59.018 0.187 0.000 1.733 134 C CB -0.915 26.913 27.740 0.148 0.000 2.010 134 C HN 0.607 nan 8.230 nan 0.000 0.483 135 A N -0.296 122.552 122.820 0.047 0.000 1.933 135 A HA -0.252 4.069 4.320 0.002 0.000 0.218 135 A C 2.049 179.647 177.584 0.022 0.000 1.175 135 A CA 2.194 54.250 52.037 0.032 0.000 0.628 135 A CB -0.601 18.407 19.000 0.013 0.000 0.814 135 A HN 0.609 nan 8.150 nan 0.000 0.444 136 Q N -1.373 118.410 119.800 -0.029 0.000 2.083 136 Q HA -0.118 4.223 4.340 0.002 0.000 0.198 136 Q C 1.700 177.721 176.000 0.035 0.000 0.969 136 Q CA 1.747 57.524 55.803 -0.043 0.000 0.838 136 Q CB -0.535 28.117 28.738 -0.142 0.000 0.900 136 Q HN 0.672 nan 8.270 nan 0.000 0.436 137 Y N 0.383 120.725 120.300 0.071 0.000 2.224 137 Y HA -0.149 4.402 4.550 0.002 0.000 0.289 137 Y C 2.185 178.084 175.900 -0.001 0.000 1.146 137 Y CA 1.513 59.633 58.100 0.032 0.000 1.182 137 Y CB -0.507 37.962 38.460 0.016 0.000 0.983 137 Y HN 0.119 nan 8.280 nan 0.000 0.524 138 K N 0.947 121.451 120.400 0.172 0.000 2.026 138 K HA -0.161 4.160 4.320 0.002 0.000 0.208 138 K C 1.833 178.475 176.600 0.070 0.000 1.048 138 K CA 1.701 58.046 56.287 0.097 0.000 0.929 138 K CB -0.199 32.349 32.500 0.079 0.000 0.713 138 K HN 0.145 nan 8.250 nan 0.000 0.439 139 K N 0.183 120.623 120.400 0.067 0.000 2.152 139 K HA -0.113 4.208 4.320 0.002 0.000 0.206 139 K C 0.623 177.255 176.600 0.054 0.000 1.048 139 K CA 1.427 57.745 56.287 0.051 0.000 0.933 139 K CB -0.050 32.476 32.500 0.044 0.000 0.721 139 K HN 0.248 nan 8.250 nan 0.000 0.447 140 D N -0.689 119.756 120.400 0.075 0.000 2.336 140 D HA 0.075 4.716 4.640 0.002 0.000 0.228 140 D C 0.888 177.179 176.300 -0.015 0.000 1.120 140 D CA 0.508 54.538 54.000 0.051 0.000 0.839 140 D CB 0.799 41.663 40.800 0.105 0.000 0.932 140 D HN 0.414 nan 8.370 nan 0.000 0.509 141 G N 0.126 108.927 108.800 0.001 0.000 2.179 141 G HA2 -0.159 3.802 3.960 0.002 0.000 0.220 141 G HA3 -0.159 3.802 3.960 0.002 0.000 0.220 141 G C 0.490 175.368 174.900 -0.036 0.000 0.990 141 G CA -0.038 45.049 45.100 -0.021 0.000 0.646 141 G HN 0.577 nan 8.290 nan 0.000 0.517 142 A N 0.073 122.869 122.820 -0.041 0.000 2.310 142 A HA 0.680 5.001 4.320 0.002 0.000 0.299 142 A C 0.628 178.204 177.584 -0.014 0.000 1.147 142 A CA 0.363 52.344 52.037 -0.093 0.000 0.818 142 A CB 0.641 19.537 19.000 -0.173 0.000 1.096 142 A HN 0.102 nan 8.150 nan 0.000 0.495 143 D N 0.141 120.553 120.400 0.019 0.000 2.500 143 D HA 0.219 4.860 4.640 0.002 0.000 0.218 143 D C -0.472 175.966 176.300 0.229 0.000 1.140 143 D CA 0.802 54.878 54.000 0.126 0.000 0.830 143 D CB 0.449 41.344 40.800 0.159 0.000 1.055 143 D HN 0.533 nan 8.370 nan 0.000 0.512 144 F N 0.017 119.967 119.950 -0.000 0.000 2.662 144 F HA 0.799 5.327 4.527 0.002 0.000 0.312 144 F C -1.421 174.390 175.800 0.019 0.000 1.113 144 F CA -1.529 56.476 58.000 0.007 0.000 0.951 144 F CB 1.147 40.144 39.000 -0.005 0.000 1.344 144 F HN -0.184 nan 8.300 nan 0.000 0.462 145 A N 1.474 124.414 122.820 0.200 0.000 2.486 145 A HA 0.848 5.169 4.320 0.002 0.000 0.289 145 A C -1.657 176.116 177.584 0.315 0.000 1.176 145 A CA -1.015 51.101 52.037 0.131 0.000 0.757 145 A CB 2.132 21.279 19.000 0.246 0.000 1.337 145 A HN 0.876 nan 8.150 nan 0.000 0.423 146 K N 0.393 120.932 120.400 0.233 0.000 2.468 146 K HA 0.430 4.751 4.320 0.002 0.000 0.252 146 K C -2.253 174.391 176.600 0.073 0.000 0.932 146 K CA -0.436 55.971 56.287 0.201 0.000 0.794 146 K CB 1.920 34.490 32.500 0.116 0.000 1.241 146 K HN 0.742 nan 8.250 nan 0.000 0.428 147 W N 5.589 126.687 121.300 -0.337 0.000 2.968 147 W HA 0.366 5.027 4.660 0.002 0.000 0.337 147 W C -1.705 174.624 176.519 -0.317 0.000 1.060 147 W CA -0.607 56.393 57.345 -0.575 0.000 1.240 147 W CB 1.342 29.864 29.460 -1.563 0.000 1.370 147 W HN 0.649 nan 8.180 nan 0.000 0.459 148 R N 5.306 125.680 120.500 -0.211 0.000 2.295 148 R HA 0.629 4.970 4.340 0.002 0.000 0.324 148 R C -1.264 174.997 176.300 -0.064 0.000 0.968 148 R CA -0.028 56.028 56.100 -0.074 0.000 0.837 148 R CB 0.925 31.172 30.300 -0.089 0.000 1.133 148 R HN 0.440 nan 8.270 nan 0.000 0.450 149 C N 3.923 123.263 119.300 0.067 0.000 2.391 149 C HA 0.607 5.068 4.460 0.002 0.000 0.339 149 C C -0.482 174.525 174.990 0.028 0.000 1.205 149 C CA -0.554 58.507 59.018 0.073 0.000 1.937 149 C CB 1.559 29.375 27.740 0.128 0.000 2.341 149 C HN 0.573 nan 8.230 nan 0.000 0.516 150 V N 4.555 124.478 119.914 0.015 0.000 2.487 150 V HA 0.570 4.692 4.120 0.002 0.000 0.298 150 V C -0.356 175.746 176.094 0.014 0.000 1.028 150 V CA -0.302 62.004 62.300 0.009 0.000 0.860 150 V CB 1.394 33.214 31.823 -0.005 0.000 0.991 150 V HN 0.684 nan 8.190 nan 0.000 0.427 151 L N 3.943 125.175 121.223 0.014 0.000 2.341 151 L HA 0.711 5.053 4.340 0.002 0.000 0.267 151 L C -0.458 176.417 176.870 0.008 0.000 1.009 151 L CA -0.735 54.112 54.840 0.012 0.000 0.819 151 L CB 2.458 44.523 42.059 0.010 0.000 1.323 151 L HN 0.543 nan 8.230 nan 0.000 0.425 152 K N 1.905 122.308 120.400 0.005 0.000 2.427 152 K HA 0.581 4.902 4.320 0.002 0.000 0.252 152 K C -1.270 175.318 176.600 -0.021 0.000 0.931 152 K CA -0.585 55.702 56.287 0.001 0.000 0.793 152 K CB 1.928 34.436 32.500 0.013 0.000 1.211 152 K HN 0.482 nan 8.250 nan 0.000 0.426 153 I N 3.428 123.959 120.570 -0.066 0.000 2.352 153 I HA 0.337 4.508 4.170 0.002 0.000 0.290 153 I C 0.615 176.703 176.117 -0.047 0.000 1.036 153 I CA -0.001 61.219 61.300 -0.134 0.000 1.336 153 I CB 1.259 38.977 38.000 -0.469 0.000 1.407 153 I HN 0.786 nan 8.210 nan 0.000 0.497 154 G N 3.943 112.731 108.800 -0.020 0.000 2.870 154 G HA2 0.204 4.165 3.960 0.002 0.000 0.299 154 G HA3 0.204 4.165 3.960 0.002 0.000 0.299 154 G C 0.170 175.058 174.900 -0.020 0.000 1.324 154 G CA -0.335 44.760 45.100 -0.008 0.000 0.808 154 G HN 0.560 nan 8.290 nan 0.000 0.535 155 E N -1.062 119.084 120.200 -0.090 0.000 2.058 155 E HA -0.137 4.214 4.350 0.002 0.000 0.194 155 E C 1.045 177.632 176.600 -0.022 0.000 0.997 155 E CA 1.431 57.739 56.400 -0.154 0.000 0.801 155 E CB -0.057 29.397 29.700 -0.410 0.000 0.746 155 E HN 0.635 nan 8.360 nan 0.000 0.450 156 H N -1.191 117.890 119.070 0.018 0.000 2.662 156 H HA 0.178 4.735 4.556 0.002 0.000 0.268 156 H C -0.536 174.804 175.328 0.019 0.000 1.152 156 H CA -0.056 56.003 56.048 0.018 0.000 1.072 156 H CB 0.887 30.659 29.762 0.017 0.000 1.660 156 H HN 0.026 nan 8.280 nan 0.000 0.584 157 T N -1.051 113.564 114.554 0.101 0.000 2.907 157 T HA 0.364 4.715 4.350 0.002 0.000 0.292 157 T C -3.090 171.632 174.700 0.037 0.000 1.043 157 T CA -2.525 59.613 62.100 0.062 0.000 1.003 157 T CB 2.954 71.845 68.868 0.039 0.000 1.084 157 T HN -0.156 nan 8.240 nan 0.000 0.483 158 P HA 0.239 nan 4.420 nan 0.000 0.280 158 P C 0.122 177.450 177.300 0.047 0.000 1.244 158 P CA -0.257 62.863 63.100 0.034 0.000 0.784 158 P CB 0.916 32.628 31.700 0.020 0.000 0.913 159 S N 1.971 117.699 115.700 0.047 0.000 2.624 159 S HA 0.363 4.834 4.470 0.002 0.000 0.263 159 S C 1.638 176.258 174.600 0.034 0.000 1.287 159 S CA -0.034 58.193 58.200 0.046 0.000 0.990 159 S CB 0.490 63.717 63.200 0.044 0.000 0.950 159 S HN 0.509 nan 8.310 nan 0.000 0.561 160 A N 0.737 123.575 122.820 0.030 0.000 1.908 160 A HA -0.067 4.254 4.320 0.002 0.000 0.218 160 A C 2.052 179.648 177.584 0.021 0.000 1.181 160 A CA 1.730 53.781 52.037 0.024 0.000 0.627 160 A CB -1.105 17.907 19.000 0.021 0.000 0.818 160 A HN 0.949 nan 8.150 nan 0.000 0.445 161 L N -0.240 120.996 121.223 0.022 0.000 2.017 161 L HA -0.055 4.286 4.340 0.002 0.000 0.208 161 L C 2.671 179.555 176.870 0.023 0.000 1.073 161 L CA 2.347 57.200 54.840 0.021 0.000 0.745 161 L CB -0.966 41.106 42.059 0.022 0.000 0.894 161 L HN 0.338 nan 8.230 nan 0.000 0.432 162 A N -0.170 122.665 122.820 0.025 0.000 1.883 162 A HA -0.200 4.121 4.320 0.002 0.000 0.217 162 A C 2.277 179.873 177.584 0.020 0.000 1.186 162 A CA 2.241 54.293 52.037 0.025 0.000 0.624 162 A CB -0.931 18.085 19.000 0.026 0.000 0.822 162 A HN 0.545 nan 8.150 nan 0.000 0.444 163 I N -1.027 119.552 120.570 0.016 0.000 2.142 163 I HA -0.274 3.897 4.170 0.002 0.000 0.240 163 I C 2.773 178.892 176.117 0.003 0.000 1.078 163 I CA 1.695 62.999 61.300 0.007 0.000 1.343 163 I CB -0.386 37.617 38.000 0.004 0.000 1.046 163 I HN 0.393 nan 8.210 nan 0.000 0.405 164 M N 0.995 120.600 119.600 0.008 0.000 2.080 164 M HA -0.252 4.229 4.480 0.002 0.000 0.260 164 M C 2.239 178.546 176.300 0.010 0.000 1.068 164 M CA 2.182 57.488 55.300 0.009 0.000 1.109 164 M CB -0.758 31.851 32.600 0.014 0.000 1.342 164 M HN 0.180 nan 8.290 nan 0.000 0.405 165 E N 0.794 121.005 120.200 0.017 0.000 2.051 165 E HA -0.166 4.185 4.350 0.002 0.000 0.192 165 E C 1.644 178.256 176.600 0.020 0.000 0.991 165 E CA 1.985 58.398 56.400 0.023 0.000 0.799 165 E CB -0.581 29.137 29.700 0.031 0.000 0.748 165 E HN 0.578 nan 8.360 nan 0.000 0.449 166 N N 0.119 118.833 118.700 0.023 0.000 2.166 166 N HA -0.127 4.614 4.740 0.002 0.000 0.186 166 N C 1.655 177.157 175.510 -0.014 0.000 1.019 166 N CA 1.318 54.386 53.050 0.030 0.000 0.856 166 N CB -0.228 38.280 38.487 0.035 0.000 0.993 166 N HN 0.321 nan 8.380 nan 0.000 0.426 167 A N 1.413 124.213 122.820 -0.033 0.000 1.873 167 A HA -0.166 4.155 4.320 0.002 0.000 0.215 167 A C 2.140 179.658 177.584 -0.109 0.000 1.186 167 A CA 1.600 53.592 52.037 -0.074 0.000 0.616 167 A CB -0.774 18.192 19.000 -0.056 0.000 0.823 167 A HN 0.300 nan 8.150 nan 0.000 0.442 168 N N -0.398 118.260 118.700 -0.070 0.000 2.084 168 N HA -0.133 4.608 4.740 0.002 0.000 0.190 168 N C 1.541 176.921 175.510 -0.217 0.000 1.030 168 N CA 1.593 54.585 53.050 -0.097 0.000 0.849 168 N CB -0.313 38.182 38.487 0.014 0.000 1.012 168 N HN 0.144 nan 8.380 nan 0.000 0.423 169 V N 0.343 120.173 119.914 -0.139 0.000 2.515 169 V HA -0.091 4.030 4.120 0.002 0.000 0.250 169 V C 2.015 177.859 176.094 -0.416 0.000 1.058 169 V CA 1.211 63.394 62.300 -0.195 0.000 1.064 169 V CB -0.349 31.476 31.823 0.003 0.000 0.675 169 V HN 0.361 nan 8.190 nan 0.000 0.461 170 L N -0.174 120.850 121.223 -0.332 0.000 2.083 170 L HA -0.107 4.234 4.340 0.002 0.000 0.209 170 L C 2.693 179.385 176.870 -0.298 0.000 1.083 170 L CA 1.560 56.194 54.840 -0.344 0.000 0.752 170 L CB -0.697 41.254 42.059 -0.180 0.000 0.899 170 L HN 0.423 nan 8.230 nan 0.000 0.433 171 A N -0.463 122.125 122.820 -0.387 0.000 1.898 171 A HA -0.151 4.170 4.320 0.002 0.000 0.216 171 A C 2.363 179.622 177.584 -0.540 0.000 1.181 171 A CA 1.023 52.766 52.037 -0.491 0.000 0.620 171 A CB -0.324 18.238 19.000 -0.730 0.000 0.819 171 A HN 0.207 nan 8.150 nan 0.000 0.442 172 R N -1.203 118.954 120.500 -0.572 0.000 2.073 172 R HA -0.171 4.170 4.340 0.002 0.000 0.234 172 R C 2.111 178.238 176.300 -0.288 0.000 1.134 172 R CA 1.880 57.768 56.100 -0.353 0.000 0.952 172 R CB -1.256 28.897 30.300 -0.246 0.000 0.850 172 R HN 0.786 nan 8.270 nan 0.000 0.433 173 Y N 1.073 121.034 120.300 -0.565 0.000 2.128 173 Y HA -0.206 4.345 4.550 0.002 0.000 0.284 173 Y C 2.172 177.895 175.900 -0.295 0.000 1.154 173 Y CA 1.530 59.288 58.100 -0.571 0.000 1.149 173 Y CB -0.583 37.170 38.460 -1.179 0.000 0.976 173 Y HN 0.054 nan 8.280 nan 0.000 0.505 174 A N -0.285 122.118 122.820 -0.696 0.000 1.902 174 A HA -0.211 4.110 4.320 0.002 0.000 0.217 174 A C 2.540 179.917 177.584 -0.345 0.000 1.181 174 A CA 2.045 53.702 52.037 -0.633 0.000 0.623 174 A CB -1.541 17.251 19.000 -0.347 0.000 0.818 174 A HN 0.575 nan 8.150 nan 0.000 0.443 175 S N -0.360 115.205 115.700 -0.225 0.000 2.353 175 S HA -0.154 4.317 4.470 0.002 0.000 0.222 175 S C 1.909 176.459 174.600 -0.084 0.000 1.035 175 S CA 1.624 59.768 58.200 -0.093 0.000 1.025 175 S CB -0.526 62.657 63.200 -0.028 0.000 0.902 175 S HN 0.483 nan 8.310 nan 0.000 0.440 176 I N 0.803 121.309 120.570 -0.107 0.000 2.226 176 I HA -0.215 3.956 4.170 0.002 0.000 0.245 176 I C 2.588 178.668 176.117 -0.061 0.000 1.100 176 I CA 0.848 62.114 61.300 -0.056 0.000 1.374 176 I CB -0.529 37.456 38.000 -0.025 0.000 1.057 176 I HN 0.427 nan 8.210 nan 0.000 0.413 177 C N 0.433 119.644 119.300 -0.149 0.000 2.413 177 C HA -0.190 4.272 4.460 0.002 0.000 0.277 177 C C 2.845 177.802 174.990 -0.055 0.000 1.228 177 C CA 0.945 59.892 59.018 -0.117 0.000 1.731 177 C CB -1.095 26.478 27.740 -0.277 0.000 2.042 177 C HN 0.515 nan 8.230 nan 0.000 0.468 178 Q N -0.188 119.573 119.800 -0.066 0.000 2.234 178 Q HA -0.202 4.139 4.340 0.002 0.000 0.206 178 Q C 2.138 178.142 176.000 0.007 0.000 0.980 178 Q CA 1.012 56.812 55.803 -0.004 0.000 0.869 178 Q CB -0.261 28.492 28.738 0.024 0.000 0.912 178 Q HN 0.669 nan 8.270 nan 0.000 0.436 179 Q N 0.095 119.893 119.800 -0.002 0.000 2.369 179 Q HA -0.007 4.334 4.340 0.002 0.000 0.206 179 Q C 0.670 176.677 176.000 0.012 0.000 0.963 179 Q CA 0.739 56.545 55.803 0.005 0.000 0.894 179 Q CB 0.213 28.955 28.738 0.006 0.000 0.965 179 Q HN 0.409 nan 8.270 nan 0.000 0.475 180 N N -0.790 117.920 118.700 0.018 0.000 2.282 180 N HA 0.116 4.857 4.740 0.002 0.000 0.240 180 N C 0.299 175.832 175.510 0.039 0.000 1.182 180 N CA 0.571 53.639 53.050 0.030 0.000 0.874 180 N CB 1.438 39.951 38.487 0.042 0.000 1.126 180 N HN 0.226 nan 8.380 nan 0.000 0.516 181 G N 1.253 110.074 108.800 0.036 0.000 2.179 181 G HA2 -0.236 3.725 3.960 0.002 0.000 0.257 181 G HA3 -0.236 3.725 3.960 0.002 0.000 0.257 181 G C -0.107 174.830 174.900 0.063 0.000 1.010 181 G CA -0.056 45.072 45.100 0.047 0.000 0.736 181 G HN 0.252 nan 8.290 nan 0.000 0.513 182 I N 0.795 121.401 120.570 0.059 0.000 2.354 182 I HA 0.331 4.502 4.170 0.002 0.000 0.292 182 I C 0.754 176.913 176.117 0.070 0.000 0.989 182 I CA -1.113 60.233 61.300 0.078 0.000 1.188 182 I CB 1.613 39.659 38.000 0.076 0.000 1.342 182 I HN -0.142 nan 8.210 nan 0.000 0.457 183 V N 9.570 129.556 119.914 0.121 0.000 2.439 183 V HA 0.170 4.291 4.120 0.002 0.000 0.271 183 V C -1.873 174.287 176.094 0.110 0.000 1.040 183 V CA -1.082 61.275 62.300 0.094 0.000 1.002 183 V CB 0.949 32.823 31.823 0.085 0.000 1.000 183 V HN 0.563 nan 8.190 nan 0.000 0.477 184 P HA 0.363 nan 4.420 nan 0.000 0.292 184 P C -0.638 176.731 177.300 0.115 0.000 1.287 184 P CA -0.333 62.760 63.100 -0.013 0.000 0.800 184 P CB 1.281 32.720 31.700 -0.434 0.000 0.945 185 I N 3.806 124.544 120.570 0.281 0.000 2.312 185 I HA 0.140 4.312 4.170 0.002 0.000 0.291 185 I C 0.363 176.631 176.117 0.251 0.000 1.031 185 I CA -0.920 60.492 61.300 0.187 0.000 1.293 185 I CB 1.397 39.511 38.000 0.189 0.000 1.403 185 I HN 0.028 nan 8.210 nan 0.000 0.484 186 V N 6.857 126.853 119.914 0.136 0.000 2.405 186 V HA 0.102 4.223 4.120 0.002 0.000 0.264 186 V C 0.479 176.602 176.094 0.048 0.000 1.048 186 V CA -0.239 62.128 62.300 0.112 0.000 0.966 186 V CB 0.764 32.571 31.823 -0.027 0.000 1.015 186 V HN 0.704 nan 8.190 nan 0.000 0.477 187 E N 8.128 128.373 120.200 0.075 0.000 2.173 187 E HA 0.325 4.676 4.350 0.002 0.000 0.249 187 E C -2.524 174.103 176.600 0.045 0.000 0.923 187 E CA -1.890 54.540 56.400 0.051 0.000 0.754 187 E CB 1.569 31.307 29.700 0.063 0.000 1.177 187 E HN 0.469 nan 8.360 nan 0.000 0.430 188 P HA 0.179 nan 4.420 nan 0.000 0.212 188 P C -0.804 176.508 177.300 0.020 0.000 1.860 188 P CA -0.341 62.766 63.100 0.012 0.000 1.135 188 P CB 0.153 31.838 31.700 -0.025 0.000 1.801 189 E N 3.500 123.718 120.200 0.031 0.000 2.257 189 E HA 0.191 4.542 4.350 0.002 0.000 0.278 189 E C -0.635 175.984 176.600 0.030 0.000 1.049 189 E CA -0.469 55.953 56.400 0.037 0.000 0.876 189 E CB 0.347 30.070 29.700 0.037 0.000 1.035 189 E HN 0.359 nan 8.360 nan 0.000 0.419 190 I N 6.452 127.044 120.570 0.036 0.000 2.307 190 I HA 0.146 4.317 4.170 0.002 0.000 0.289 190 I C 0.156 176.297 176.117 0.041 0.000 1.021 190 I CA -0.634 60.682 61.300 0.027 0.000 1.224 190 I CB 0.760 38.772 38.000 0.020 0.000 1.376 190 I HN 0.494 nan 8.210 nan 0.000 0.470 191 L N 8.566 129.811 121.223 0.036 0.000 2.499 191 L HA 0.087 4.428 4.340 0.002 0.000 0.281 191 L C -1.066 175.862 176.870 0.097 0.000 1.234 191 L CA -0.850 54.019 54.840 0.049 0.000 0.839 191 L CB 0.195 42.276 42.059 0.036 0.000 1.104 191 L HN 0.474 nan 8.230 nan 0.000 0.500 192 P HA 0.040 nan 4.420 nan 0.000 0.255 192 P C -0.360 177.065 177.300 0.209 0.000 1.248 192 P CA -0.106 63.097 63.100 0.171 0.000 0.807 192 P CB 0.142 31.898 31.700 0.092 0.000 1.150 193 D N 1.110 121.604 120.400 0.156 0.000 2.525 193 D HA 0.346 4.987 4.640 0.002 0.000 0.235 193 D C 1.364 177.801 176.300 0.228 0.000 1.137 193 D CA 1.854 55.942 54.000 0.148 0.000 0.868 193 D CB -0.097 40.755 40.800 0.086 0.000 1.180 193 D HN 0.272 nan 8.370 nan 0.000 0.465 194 G N 1.748 110.639 108.800 0.153 0.000 2.462 194 G HA2 0.008 3.969 3.960 0.002 0.000 0.685 194 G HA3 0.008 3.969 3.960 0.002 0.000 0.685 194 G C -0.478 174.410 174.900 -0.020 0.000 1.295 194 G CA -0.174 45.009 45.100 0.138 0.000 0.941 194 G HN 0.561 nan 8.290 nan 0.000 0.554 195 D N -0.728 119.671 120.400 -0.003 0.000 2.463 195 D HA 0.088 4.729 4.640 0.002 0.000 0.224 195 D C 0.945 177.200 176.300 -0.076 0.000 1.174 195 D CA 0.192 54.149 54.000 -0.072 0.000 0.829 195 D CB -0.670 40.119 40.800 -0.018 0.000 0.993 195 D HN 0.863 nan 8.370 nan 0.000 0.497 196 H N 0.170 119.265 119.070 0.041 0.000 2.745 196 H HA 0.292 4.849 4.556 0.002 0.000 0.373 196 H C -0.102 175.260 175.328 0.057 0.000 1.226 196 H CA -0.138 55.935 56.048 0.042 0.000 1.435 196 H CB 0.574 30.360 29.762 0.039 0.000 1.461 196 H HN 0.056 nan 8.280 nan 0.000 0.616 197 D N 0.709 121.196 120.400 0.145 0.000 2.539 197 D HA 0.025 4.666 4.640 0.002 0.000 0.276 197 D C 1.376 177.714 176.300 0.064 0.000 1.206 197 D CA -0.866 53.209 54.000 0.125 0.000 1.081 197 D CB 0.737 41.658 40.800 0.200 0.000 1.142 197 D HN 0.415 nan 8.370 nan 0.000 0.595 198 L N -0.203 120.923 121.223 -0.161 0.000 2.017 198 L HA -0.079 4.263 4.340 0.002 0.000 0.208 198 L C 2.014 178.858 176.870 -0.044 0.000 1.073 198 L CA 1.887 56.545 54.840 -0.304 0.000 0.745 198 L CB -0.687 40.852 42.059 -0.866 0.000 0.894 198 L HN 0.404 nan 8.230 nan 0.000 0.432 199 K N -0.966 119.441 120.400 0.012 0.000 2.103 199 K HA -0.236 4.086 4.320 0.002 0.000 0.207 199 K C 2.269 178.936 176.600 0.111 0.000 1.048 199 K CA 1.466 57.791 56.287 0.064 0.000 0.930 199 K CB -0.197 32.328 32.500 0.041 0.000 0.716 199 K HN 0.152 nan 8.250 nan 0.000 0.444 200 R N 1.233 121.798 120.500 0.109 0.000 2.066 200 R HA -0.118 4.223 4.340 0.002 0.000 0.232 200 R C 2.326 178.705 176.300 0.132 0.000 1.131 200 R CA 1.610 57.781 56.100 0.119 0.000 0.955 200 R CB -1.088 29.286 30.300 0.122 0.000 0.851 200 R HN 0.318 nan 8.270 nan 0.000 0.432 201 C N 0.291 119.675 119.300 0.141 0.000 2.425 201 C HA -0.050 4.412 4.460 0.002 0.000 0.277 201 C C 2.639 177.687 174.990 0.097 0.000 1.280 201 C CA 1.271 60.347 59.018 0.098 0.000 1.744 201 C CB -0.902 26.929 27.740 0.153 0.000 1.989 201 C HN 0.662 nan 8.230 nan 0.000 0.491 202 Q N -1.458 118.413 119.800 0.117 0.000 2.084 202 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 202 Q C 2.056 178.135 176.000 0.132 0.000 0.978 202 Q CA 2.060 57.936 55.803 0.122 0.000 0.844 202 Q CB -0.448 28.380 28.738 0.150 0.000 0.898 202 Q HN 0.870 nan 8.270 nan 0.000 0.426 203 Y N 0.339 120.665 120.300 0.044 0.000 2.070 203 Y HA -0.276 4.275 4.550 0.002 0.000 0.280 203 Y C 2.073 177.989 175.900 0.027 0.000 1.148 203 Y CA 1.849 59.972 58.100 0.038 0.000 1.125 203 Y CB -0.445 38.033 38.460 0.031 0.000 0.975 203 Y HN -0.077 nan 8.280 nan 0.000 0.492 204 V N -0.457 119.541 119.914 0.140 0.000 2.332 204 V HA -0.351 3.770 4.120 0.002 0.000 0.248 204 V C 2.256 178.333 176.094 -0.029 0.000 1.055 204 V CA 2.445 64.765 62.300 0.033 0.000 1.038 204 V CB -1.204 30.645 31.823 0.044 0.000 0.651 204 V HN 0.507 nan 8.190 nan 0.000 0.450 205 T N -0.538 114.018 114.554 0.003 0.000 2.746 205 T HA -0.208 4.143 4.350 0.002 0.000 0.267 205 T C 1.817 176.509 174.700 -0.014 0.000 1.039 205 T CA 1.683 63.788 62.100 0.008 0.000 1.142 205 T CB -0.223 68.670 68.868 0.042 0.000 0.866 205 T HN 0.597 nan 8.240 nan 0.000 0.444 206 E N 0.518 120.692 120.200 -0.043 0.000 2.077 206 E HA -0.112 4.239 4.350 0.002 0.000 0.193 206 E C 2.395 178.936 176.600 -0.098 0.000 0.989 206 E CA 0.754 57.117 56.400 -0.061 0.000 0.800 206 E CB 0.057 29.708 29.700 -0.082 0.000 0.746 206 E HN 0.200 nan 8.360 nan 0.000 0.452 207 K N 0.426 120.715 120.400 -0.185 0.000 2.097 207 K HA -0.069 4.252 4.320 0.002 0.000 0.205 207 K C 2.184 178.740 176.600 -0.073 0.000 1.050 207 K CA 0.634 56.822 56.287 -0.165 0.000 0.938 207 K CB -0.521 31.835 32.500 -0.240 0.000 0.718 207 K HN 0.063 nan 8.250 nan 0.000 0.442 208 V N 1.835 121.717 119.914 -0.052 0.000 2.358 208 V HA -0.170 3.951 4.120 0.002 0.000 0.246 208 V C 2.391 178.474 176.094 -0.019 0.000 1.047 208 V CA 1.316 63.599 62.300 -0.029 0.000 1.035 208 V CB -0.416 31.396 31.823 -0.019 0.000 0.658 208 V HN 0.175 nan 8.190 nan 0.000 0.452 209 L N 0.032 121.258 121.223 0.006 0.000 2.201 209 L HA -0.106 4.235 4.340 0.002 0.000 0.212 209 L C 2.665 179.611 176.870 0.127 0.000 1.105 209 L CA 1.290 56.169 54.840 0.065 0.000 0.775 209 L CB -0.751 41.371 42.059 0.106 0.000 0.913 209 L HN 0.369 nan 8.230 nan 0.000 0.440 210 A N 0.151 123.011 122.820 0.067 0.000 1.930 210 A HA -0.087 4.234 4.320 0.002 0.000 0.217 210 A C 2.546 180.162 177.584 0.053 0.000 1.175 210 A CA 1.521 53.602 52.037 0.073 0.000 0.627 210 A CB -0.487 18.525 19.000 0.020 0.000 0.815 210 A HN 0.373 nan 8.150 nan 0.000 0.443 211 A N -0.538 122.288 122.820 0.010 0.000 1.898 211 A HA 0.038 4.359 4.320 0.002 0.000 0.216 211 A C 2.215 179.774 177.584 -0.041 0.000 1.181 211 A CA 1.638 53.670 52.037 -0.009 0.000 0.620 211 A CB -0.935 18.054 19.000 -0.018 0.000 0.819 211 A HN 0.344 nan 8.150 nan 0.000 0.442 212 V N -1.352 118.505 119.914 -0.095 0.000 2.287 212 V HA -0.296 3.825 4.120 0.002 0.000 0.248 212 V C 2.396 178.290 176.094 -0.334 0.000 1.053 212 V CA 2.131 64.287 62.300 -0.239 0.000 1.027 212 V CB -0.989 30.620 31.823 -0.356 0.000 0.646 212 V HN 0.667 nan 8.190 nan 0.000 0.447 213 Y N 0.125 120.409 120.300 -0.026 0.000 2.373 213 Y HA -0.117 4.434 4.550 0.002 0.000 0.293 213 Y C 2.389 178.287 175.900 -0.004 0.000 1.129 213 Y CA 1.546 59.634 58.100 -0.019 0.000 1.226 213 Y CB -0.341 38.107 38.460 -0.020 0.000 1.000 213 Y HN 0.165 nan 8.280 nan 0.000 0.549 214 K N 0.830 121.285 120.400 0.091 0.000 2.057 214 K HA -0.080 4.241 4.320 0.002 0.000 0.206 214 K C 2.143 178.766 176.600 0.038 0.000 1.050 214 K CA 1.399 57.723 56.287 0.062 0.000 0.935 214 K CB -0.627 31.898 32.500 0.041 0.000 0.715 214 K HN 0.151 nan 8.250 nan 0.000 0.439 215 A N 0.824 123.653 122.820 0.015 0.000 1.877 215 A HA -0.091 4.230 4.320 0.002 0.000 0.216 215 A C 2.239 179.870 177.584 0.079 0.000 1.186 215 A CA 1.635 53.703 52.037 0.052 0.000 0.620 215 A CB -0.755 18.234 19.000 -0.018 0.000 0.822 215 A HN 0.323 nan 8.150 nan 0.000 0.443 216 L N -0.485 120.725 121.223 -0.022 0.000 2.131 216 L HA -0.156 4.185 4.340 0.002 0.000 0.210 216 L C 2.895 179.796 176.870 0.051 0.000 1.092 216 L CA 1.446 56.277 54.840 -0.015 0.000 0.759 216 L CB -0.404 41.615 42.059 -0.068 0.000 0.903 216 L HN 0.545 nan 8.230 nan 0.000 0.435 217 S N -0.256 115.480 115.700 0.061 0.000 2.357 217 S HA -0.170 4.301 4.470 0.002 0.000 0.221 217 S C 1.609 176.191 174.600 -0.030 0.000 1.031 217 S CA 1.269 59.502 58.200 0.056 0.000 0.982 217 S CB -0.121 63.120 63.200 0.069 0.000 0.853 217 S HN 0.380 nan 8.310 nan 0.000 0.458 218 D N 0.689 121.052 120.400 -0.061 0.000 2.182 218 D HA -0.082 4.559 4.640 0.002 0.000 0.201 218 D C 1.299 177.289 176.300 -0.516 0.000 0.986 218 D CA 1.100 54.970 54.000 -0.217 0.000 0.847 218 D CB -0.470 40.233 40.800 -0.162 0.000 0.942 218 D HN 0.611 nan 8.370 nan 0.000 0.467 219 H N -0.033 118.842 119.070 -0.325 0.000 2.524 219 H HA 0.035 4.592 4.556 0.002 0.000 0.280 219 H C -0.007 175.153 175.328 -0.280 0.000 1.018 219 H CA 0.194 56.039 56.048 -0.338 0.000 1.165 219 H CB 0.090 29.757 29.762 -0.159 0.000 1.411 219 H HN 0.293 nan 8.280 nan 0.000 0.569 220 H N -0.673 118.455 119.070 0.098 0.000 2.770 220 H HA -0.150 4.408 4.556 0.002 0.000 0.309 220 H C 0.175 175.561 175.328 0.096 0.000 1.206 220 H CA 0.304 56.402 56.048 0.083 0.000 1.147 220 H CB -2.175 27.626 29.762 0.064 0.000 1.422 220 H HN 0.277 nan 8.280 nan 0.000 0.420 221 I N 0.804 121.467 120.570 0.156 0.000 2.474 221 I HA -0.031 4.140 4.170 0.002 0.000 0.287 221 I C 1.121 177.350 176.117 0.185 0.000 1.048 221 I CA -0.482 60.895 61.300 0.128 0.000 1.383 221 I CB 0.000 38.027 38.000 0.046 0.000 1.412 221 I HN 0.151 nan 8.210 nan 0.000 0.531 222 Y N 6.748 127.075 120.300 0.044 0.000 2.600 222 Y HA 0.225 4.776 4.550 0.002 0.000 0.351 222 Y C 0.858 176.784 175.900 0.043 0.000 1.042 222 Y CA -0.248 57.879 58.100 0.045 0.000 1.333 222 Y CB 0.441 38.922 38.460 0.034 0.000 1.172 222 Y HN 0.505 nan 8.280 nan 0.000 0.517 223 L N 3.218 124.364 121.223 -0.128 0.000 2.079 223 L HA -0.216 4.125 4.340 0.002 0.000 0.210 223 L C 1.610 178.284 176.870 -0.327 0.000 1.081 223 L CA 1.548 56.299 54.840 -0.148 0.000 0.752 223 L CB -0.227 41.812 42.059 -0.034 0.000 0.896 223 L HN 0.527 nan 8.230 nan 0.000 0.433 224 E N 0.266 120.070 120.200 -0.660 0.000 2.265 224 E HA -0.113 4.238 4.350 0.002 0.000 0.196 224 E C 1.656 177.967 176.600 -0.482 0.000 0.996 224 E CA 0.990 57.046 56.400 -0.573 0.000 0.832 224 E CB -0.199 29.131 29.700 -0.617 0.000 0.756 224 E HN 0.436 nan 8.360 nan 0.000 0.491 225 G N 0.565 109.017 108.800 -0.580 0.000 3.702 225 G HA2 0.174 4.135 3.960 0.002 0.000 0.288 225 G HA3 0.174 4.135 3.960 0.002 0.000 0.288 225 G C -0.124 174.733 174.900 -0.072 0.000 1.193 225 G CA 0.201 45.231 45.100 -0.115 0.000 0.952 225 G HN 0.201 nan 8.290 nan 0.000 0.544 226 T N -2.426 112.053 114.554 -0.125 0.000 2.841 226 T HA 0.764 5.115 4.350 0.002 0.000 0.296 226 T C -0.911 173.722 174.700 -0.112 0.000 1.166 226 T CA -0.825 61.223 62.100 -0.086 0.000 1.007 226 T CB 2.245 71.078 68.868 -0.059 0.000 1.253 226 T HN -0.032 nan 8.240 nan 0.000 0.511 227 L N 0.644 121.811 121.223 -0.094 0.000 2.350 227 L HA 0.748 5.090 4.340 0.002 0.000 0.260 227 L C -1.462 175.347 176.870 -0.101 0.000 1.015 227 L CA -1.347 53.412 54.840 -0.135 0.000 0.821 227 L CB 2.272 44.224 42.059 -0.179 0.000 1.370 227 L HN 0.650 nan 8.230 nan 0.000 0.416 228 L N 2.205 123.336 121.223 -0.154 0.000 2.333 228 L HA 0.450 4.791 4.340 0.002 0.000 0.280 228 L C -0.529 176.228 176.870 -0.188 0.000 1.004 228 L CA -0.124 54.632 54.840 -0.141 0.000 0.820 228 L CB 1.328 43.295 42.059 -0.154 0.000 1.247 228 L HN 0.521 nan 8.230 nan 0.000 0.416 229 K N 7.317 127.652 120.400 -0.108 0.000 2.499 229 K HA 0.519 4.841 4.320 0.002 0.000 0.215 229 K C -2.743 173.836 176.600 -0.035 0.000 1.041 229 K CA -1.558 54.680 56.287 -0.081 0.000 1.031 229 K CB 0.854 33.351 32.500 -0.005 0.000 1.479 229 K HN 0.426 nan 8.250 nan 0.000 0.518 230 P HA 0.185 nan 4.420 nan 0.000 0.288 230 P C -1.202 176.202 177.300 0.174 0.000 1.297 230 P CA -0.721 62.400 63.100 0.035 0.000 0.864 230 P CB 0.974 32.672 31.700 -0.003 0.000 1.237 231 N N 0.587 119.386 118.700 0.165 0.000 2.513 231 N HA 0.182 4.923 4.740 0.002 0.000 0.274 231 N C 0.179 175.838 175.510 0.247 0.000 1.189 231 N CA -0.302 52.860 53.050 0.187 0.000 0.975 231 N CB 0.459 39.014 38.487 0.114 0.000 1.157 231 N HN 0.391 nan 8.380 nan 0.000 0.465 232 M N 0.449 120.153 119.600 0.172 0.000 2.202 232 M HA 0.140 4.621 4.480 0.002 0.000 0.316 232 M C -0.094 176.233 176.300 0.045 0.000 1.138 232 M CA -0.681 54.630 55.300 0.018 0.000 1.151 232 M CB 0.976 33.467 32.600 -0.182 0.000 1.422 232 M HN 0.218 nan 8.290 nan 0.000 0.471 233 V N 1.715 121.640 119.914 0.020 0.000 2.389 233 V HA 0.329 4.450 4.120 0.002 0.000 0.264 233 V C 0.262 176.353 176.094 -0.005 0.000 1.049 233 V CA -0.193 62.127 62.300 0.033 0.000 0.932 233 V CB 0.156 32.007 31.823 0.046 0.000 1.011 233 V HN 0.995 nan 8.190 nan 0.000 0.475 234 T N 4.181 118.739 114.554 0.007 0.000 2.883 234 T HA 0.666 5.017 4.350 0.002 0.000 0.296 234 T C -3.006 171.668 174.700 -0.044 0.000 1.117 234 T CA -2.072 60.007 62.100 -0.036 0.000 1.006 234 T CB 2.646 71.518 68.868 0.006 0.000 1.191 234 T HN 0.370 nan 8.240 nan 0.000 0.508 235 P HA 0.319 nan 4.420 nan 0.000 0.274 235 P C 0.615 177.825 177.300 -0.150 0.000 1.256 235 P CA -0.060 62.963 63.100 -0.127 0.000 0.795 235 P CB 0.091 31.762 31.700 -0.048 0.000 1.038 236 G N -0.548 107.951 108.800 -0.502 0.000 2.614 236 G HA2 -0.109 3.852 3.960 0.002 0.000 0.239 236 G HA3 -0.109 3.852 3.960 0.002 0.000 0.239 236 G C 0.869 175.664 174.900 -0.176 0.000 1.240 236 G CA 0.125 44.801 45.100 -0.706 0.000 0.842 236 G HN 0.684 nan 8.290 nan 0.000 0.584 237 H N 0.761 119.750 119.070 -0.135 0.000 2.457 237 H HA 0.015 4.572 4.556 0.002 0.000 0.297 237 H C 2.157 177.452 175.328 -0.054 0.000 1.092 237 H CA 2.091 58.105 56.048 -0.057 0.000 1.309 237 H CB 0.249 29.999 29.762 -0.020 0.000 1.382 237 H HN 0.439 nan 8.280 nan 0.000 0.535 238 A N -0.794 121.951 122.820 -0.125 0.000 2.535 238 A HA 0.214 4.536 4.320 0.002 0.000 0.273 238 A C 0.400 177.919 177.584 -0.109 0.000 1.267 238 A CA 0.001 51.949 52.037 -0.148 0.000 0.940 238 A CB -0.952 18.005 19.000 -0.072 0.000 1.101 238 A HN 0.455 nan 8.150 nan 0.000 0.521 239 C N 1.829 121.062 119.300 -0.112 0.000 2.634 239 C HA 0.304 4.765 4.460 0.002 0.000 0.418 239 C C 2.373 177.340 174.990 -0.039 0.000 1.373 239 C CA 0.916 59.897 59.018 -0.063 0.000 1.756 239 C CB -0.472 27.249 27.740 -0.031 0.000 2.589 239 C HN 0.708 nan 8.230 nan 0.000 0.602 240 T N 2.137 116.671 114.554 -0.033 0.000 2.904 240 T HA -0.098 4.253 4.350 0.002 0.000 0.267 240 T C 0.840 175.505 174.700 -0.058 0.000 1.059 240 T CA 0.866 62.939 62.100 -0.045 0.000 1.137 240 T CB -0.234 68.610 68.868 -0.040 0.000 0.879 240 T HN 0.873 nan 8.240 nan 0.000 0.467 241 Q N 1.363 121.132 119.800 -0.052 0.000 2.364 241 Q HA 0.202 4.543 4.340 0.002 0.000 0.267 241 Q C -0.755 175.121 176.000 -0.206 0.000 0.999 241 Q CA -0.192 55.520 55.803 -0.153 0.000 0.886 241 Q CB 0.459 29.102 28.738 -0.158 0.000 1.243 241 Q HN 0.164 nan 8.270 nan 0.000 0.415 242 K N 2.815 123.001 120.400 -0.357 0.000 2.208 242 K HA 0.427 4.748 4.320 0.002 0.000 0.247 242 K C -1.289 174.995 176.600 -0.527 0.000 0.953 242 K CA -0.472 55.656 56.287 -0.265 0.000 0.837 242 K CB 1.271 33.683 32.500 -0.147 0.000 1.131 242 K HN 0.490 nan 8.250 nan 0.000 0.431 243 Y N -1.168 119.098 120.300 -0.056 0.000 2.634 243 Y HA 0.329 4.880 4.550 0.002 0.000 0.340 243 Y C 0.613 176.451 175.900 -0.104 0.000 1.058 243 Y CA -0.967 57.105 58.100 -0.047 0.000 1.081 243 Y CB 1.655 40.108 38.460 -0.010 0.000 1.295 243 Y HN 0.593 nan 8.280 nan 0.000 0.487 244 S N -0.861 114.891 115.700 0.086 0.000 2.687 244 S HA 0.287 4.758 4.470 0.002 0.000 0.283 244 S C 0.361 174.931 174.600 -0.051 0.000 1.170 244 S CA -0.650 57.516 58.200 -0.058 0.000 1.008 244 S CB 0.753 63.959 63.200 0.009 0.000 1.026 244 S HN 0.738 nan 8.310 nan 0.000 0.541 245 H N 0.838 119.950 119.070 0.070 0.000 2.457 245 H HA -0.038 4.519 4.556 0.002 0.000 0.297 245 H C 1.422 176.771 175.328 0.035 0.000 1.092 245 H CA 1.818 57.893 56.048 0.045 0.000 1.309 245 H CB -0.170 29.613 29.762 0.035 0.000 1.382 245 H HN 0.699 nan 8.280 nan 0.000 0.535 246 E N 0.804 121.088 120.200 0.139 0.000 2.152 246 E HA -0.088 4.264 4.350 0.002 0.000 0.192 246 E C 2.174 178.813 176.600 0.064 0.000 0.983 246 E CA 0.636 57.087 56.400 0.085 0.000 0.818 246 E CB 0.001 29.747 29.700 0.075 0.000 0.758 246 E HN 0.586 nan 8.360 nan 0.000 0.467 247 E N 0.049 120.323 120.200 0.123 0.000 2.107 247 E HA -0.078 4.273 4.350 0.002 0.000 0.191 247 E C 2.019 178.690 176.600 0.119 0.000 0.982 247 E CA 0.603 57.128 56.400 0.207 0.000 0.809 247 E CB -0.053 29.848 29.700 0.334 0.000 0.756 247 E HN 0.251 nan 8.360 nan 0.000 0.459 248 I N 1.102 121.713 120.570 0.069 0.000 2.252 248 I HA -0.247 3.924 4.170 0.002 0.000 0.245 248 I C 2.499 178.603 176.117 -0.023 0.000 1.102 248 I CA 0.827 62.133 61.300 0.011 0.000 1.385 248 I CB -0.197 37.818 38.000 0.026 0.000 1.064 248 I HN 0.085 nan 8.210 nan 0.000 0.414 249 A N 0.267 123.077 122.820 -0.017 0.000 1.877 249 A HA -0.263 4.058 4.320 0.002 0.000 0.216 249 A C 2.256 179.785 177.584 -0.093 0.000 1.186 249 A CA 1.837 53.846 52.037 -0.046 0.000 0.620 249 A CB -0.577 18.414 19.000 -0.014 0.000 0.822 249 A HN 0.368 nan 8.150 nan 0.000 0.443 250 M N 0.339 119.831 119.600 -0.180 0.000 2.117 250 M HA -0.025 4.456 4.480 0.002 0.000 0.262 250 M C 2.146 178.191 176.300 -0.425 0.000 1.065 250 M CA 1.770 56.833 55.300 -0.395 0.000 1.114 250 M CB -0.704 31.456 32.600 -0.734 0.000 1.361 250 M HN 0.370 nan 8.290 nan 0.000 0.408 251 A N -1.253 121.392 122.820 -0.292 0.000 1.902 251 A HA -0.154 4.167 4.320 0.002 0.000 0.217 251 A C 2.214 179.806 177.584 0.013 0.000 1.181 251 A CA 2.344 54.374 52.037 -0.012 0.000 0.623 251 A CB -1.410 17.679 19.000 0.149 0.000 0.818 251 A HN 0.570 nan 8.150 nan 0.000 0.443 252 T N -0.374 114.176 114.554 -0.006 0.000 2.674 252 T HA -0.110 4.242 4.350 0.002 0.000 0.265 252 T C 1.879 176.631 174.700 0.087 0.000 1.039 252 T CA 1.657 63.780 62.100 0.038 0.000 1.150 252 T CB -0.434 68.416 68.868 -0.030 0.000 0.864 252 T HN 0.147 nan 8.240 nan 0.000 0.427 253 V N 1.515 121.470 119.914 0.068 0.000 2.515 253 V HA -0.160 3.961 4.120 0.002 0.000 0.250 253 V C 2.742 178.909 176.094 0.123 0.000 1.058 253 V CA 1.815 64.197 62.300 0.136 0.000 1.064 253 V CB -1.084 30.798 31.823 0.099 0.000 0.675 253 V HN 0.532 nan 8.190 nan 0.000 0.461 254 T N 0.439 115.019 114.554 0.043 0.000 2.737 254 T HA -0.123 4.228 4.350 0.002 0.000 0.265 254 T C 2.123 176.880 174.700 0.095 0.000 1.038 254 T CA 1.604 63.737 62.100 0.056 0.000 1.144 254 T CB -0.407 68.477 68.868 0.028 0.000 0.866 254 T HN 0.562 nan 8.240 nan 0.000 0.434 255 A N 1.329 124.203 122.820 0.089 0.000 1.908 255 A HA -0.041 4.280 4.320 0.002 0.000 0.218 255 A C 2.309 179.936 177.584 0.072 0.000 1.181 255 A CA 1.347 53.432 52.037 0.080 0.000 0.627 255 A CB -0.908 18.137 19.000 0.074 0.000 0.818 255 A HN 0.482 nan 8.150 nan 0.000 0.445 256 L N -1.418 119.850 121.223 0.076 0.000 2.056 256 L HA -0.166 4.175 4.340 0.002 0.000 0.207 256 L C 2.825 179.808 176.870 0.189 0.000 1.078 256 L CA 1.487 56.327 54.840 0.000 0.000 0.749 256 L CB -0.508 41.457 42.059 -0.157 0.000 0.901 256 L HN 0.336 nan 8.230 nan 0.000 0.433 257 R N -0.004 120.695 120.500 0.332 0.000 2.152 257 R HA -0.118 4.224 4.340 0.002 0.000 0.232 257 R C 2.169 178.575 176.300 0.176 0.000 1.117 257 R CA 1.061 57.356 56.100 0.326 0.000 0.981 257 R CB -0.146 30.268 30.300 0.189 0.000 0.870 257 R HN 0.351 nan 8.270 nan 0.000 0.451 258 R N -0.652 119.921 120.500 0.121 0.000 2.297 258 R HA 0.016 4.357 4.340 0.002 0.000 0.197 258 R C 1.262 177.595 176.300 0.054 0.000 0.943 258 R CA 1.369 57.515 56.100 0.077 0.000 1.038 258 R CB 0.479 30.820 30.300 0.068 0.000 0.957 258 R HN 0.313 nan 8.270 nan 0.000 0.484 259 T N -5.053 109.530 114.554 0.048 0.000 3.029 259 T HA 0.155 4.507 4.350 0.002 0.000 0.256 259 T C 0.354 174.987 174.700 -0.112 0.000 0.914 259 T CA -0.304 61.803 62.100 0.012 0.000 0.880 259 T CB 0.385 69.280 68.868 0.046 0.000 1.246 259 T HN -0.165 nan 8.240 nan 0.000 0.523 260 V N 4.249 124.073 119.914 -0.150 0.000 2.334 260 V HA 0.426 4.547 4.120 0.002 0.000 0.267 260 V C -2.570 173.455 176.094 -0.115 0.000 1.040 260 V CA -2.124 59.914 62.300 -0.437 0.000 0.866 260 V CB 0.621 32.081 31.823 -0.605 0.000 1.019 260 V HN 0.214 nan 8.190 nan 0.000 0.468 261 P HA 0.096 nan 4.420 nan 0.000 0.265 261 P C -2.025 175.353 177.300 0.130 0.000 1.187 261 P CA -0.874 62.179 63.100 -0.078 0.000 0.766 261 P CB 0.137 31.742 31.700 -0.157 0.000 0.820 262 P HA -0.201 nan 4.420 nan 0.000 0.220 262 P C 1.106 178.438 177.300 0.053 0.000 1.144 262 P CA 1.576 64.674 63.100 -0.004 0.000 0.800 262 P CB -0.254 31.374 31.700 -0.119 0.000 0.772 263 A N -0.834 122.004 122.820 0.030 0.000 2.067 263 A HA -0.057 4.264 4.320 0.002 0.000 0.219 263 A C 1.058 178.637 177.584 -0.008 0.000 1.158 263 A CA 0.631 52.667 52.037 -0.001 0.000 0.661 263 A CB -1.196 17.789 19.000 -0.025 0.000 0.801 263 A HN 0.037 nan 8.150 nan 0.000 0.452 264 V N 1.340 121.279 119.914 0.041 0.000 2.493 264 V HA -0.011 4.111 4.120 0.002 0.000 0.292 264 V C 1.655 177.759 176.094 0.017 0.000 1.016 264 V CA 0.867 63.162 62.300 -0.010 0.000 1.097 264 V CB 0.506 32.272 31.823 -0.094 0.000 0.947 264 V HN 0.553 nan 8.190 nan 0.000 0.479 265 T N 3.760 118.240 114.554 -0.124 0.000 2.788 265 T HA 0.074 4.425 4.350 0.002 0.000 0.268 265 T C 0.765 175.357 174.700 -0.179 0.000 1.044 265 T CA 1.474 63.428 62.100 -0.244 0.000 1.139 265 T CB -0.020 68.561 68.868 -0.477 0.000 0.867 265 T HN 0.957 nan 8.240 nan 0.000 0.454 266 G N -0.573 108.123 108.800 -0.172 0.000 2.673 266 G HA2 0.518 4.479 3.960 0.002 0.000 0.292 266 G HA3 0.518 4.479 3.960 0.002 0.000 0.292 266 G C -2.043 172.698 174.900 -0.265 0.000 1.450 266 G CA -0.621 44.376 45.100 -0.171 0.000 0.837 266 G HN 0.075 nan 8.290 nan 0.000 0.505 267 V N 1.185 120.905 119.914 -0.323 0.000 2.378 267 V HA 0.631 4.752 4.120 0.002 0.000 0.288 267 V C 0.089 175.859 176.094 -0.539 0.000 1.016 267 V CA -0.473 61.518 62.300 -0.516 0.000 0.840 267 V CB 1.536 32.919 31.823 -0.734 0.000 0.994 267 V HN 1.069 nan 8.190 nan 0.000 0.431 268 T N 1.887 116.164 114.554 -0.462 0.000 2.963 268 T HA 0.591 4.942 4.350 0.002 0.000 0.343 268 T C -0.490 174.069 174.700 -0.235 0.000 1.146 268 T CA -0.404 61.494 62.100 -0.337 0.000 1.016 268 T CB -0.157 68.552 68.868 -0.265 0.000 1.046 268 T HN 0.125 nan 8.240 nan 0.000 0.496 269 F N 3.458 123.409 119.950 0.003 0.000 2.572 269 F HA 0.357 4.885 4.527 0.002 0.000 0.370 269 F C 0.826 176.784 175.800 0.264 0.000 1.103 269 F CA -1.223 56.850 58.000 0.120 0.000 1.286 269 F CB 0.235 39.345 39.000 0.182 0.000 1.105 269 F HN 0.565 nan 8.300 nan 0.000 0.583 270 L N 0.503 121.984 121.223 0.431 0.000 2.399 270 L HA 0.502 4.843 4.340 0.002 0.000 0.266 270 L C 0.918 177.980 176.870 0.320 0.000 1.114 270 L CA -0.221 54.834 54.840 0.358 0.000 0.804 270 L CB 0.848 43.026 42.059 0.198 0.000 1.146 270 L HN 0.602 nan 8.230 nan 0.000 0.451 271 S N -0.051 115.724 115.700 0.126 0.000 2.446 271 S HA 0.140 4.611 4.470 0.002 0.000 0.225 271 S C 1.459 176.013 174.600 -0.078 0.000 1.016 271 S CA 0.165 58.248 58.200 -0.194 0.000 0.943 271 S CB -0.953 61.941 63.200 -0.509 0.000 0.786 271 S HN 1.654 nan 8.310 nan 0.000 0.508 272 G N 1.340 110.133 108.800 -0.011 0.000 2.379 272 G HA2 0.075 4.036 3.960 0.002 0.000 0.297 272 G HA3 0.075 4.036 3.960 0.002 0.000 0.297 272 G C 1.037 175.906 174.900 -0.051 0.000 1.004 272 G CA 0.511 45.604 45.100 -0.012 0.000 0.921 272 G HN 1.819 nan 8.290 nan 0.000 0.511 273 G N -2.160 106.597 108.800 -0.072 0.000 2.176 273 G HA2 -0.233 3.728 3.960 0.002 0.000 0.232 273 G HA3 -0.233 3.728 3.960 0.002 0.000 0.232 273 G C 0.399 175.257 174.900 -0.070 0.000 0.986 273 G CA 0.755 45.801 45.100 -0.089 0.000 0.643 273 G HN 1.093 nan 8.290 nan 0.000 0.522 274 Q N 1.204 120.958 119.800 -0.076 0.000 2.394 274 Q HA 0.507 4.848 4.340 0.002 0.000 0.248 274 Q C 1.139 177.089 176.000 -0.082 0.000 0.992 274 Q CA 0.324 56.089 55.803 -0.062 0.000 0.888 274 Q CB 0.964 29.649 28.738 -0.090 0.000 1.257 274 Q HN 0.690 nan 8.270 nan 0.000 0.462 275 S N 0.751 116.425 115.700 -0.043 0.000 2.596 275 S HA -0.001 4.470 4.470 0.002 0.000 0.260 275 S C 0.721 175.271 174.600 -0.084 0.000 1.336 275 S CA -0.419 57.756 58.200 -0.041 0.000 0.993 275 S CB 0.732 63.930 63.200 -0.004 0.000 0.923 275 S HN 0.669 nan 8.310 nan 0.000 0.567 276 E N 0.404 120.563 120.200 -0.067 0.000 2.085 276 E HA -0.200 4.151 4.350 0.002 0.000 0.194 276 E C 1.845 178.394 176.600 -0.085 0.000 0.994 276 E CA 1.448 57.795 56.400 -0.088 0.000 0.801 276 E CB -0.177 29.499 29.700 -0.040 0.000 0.743 276 E HN 0.788 nan 8.360 nan 0.000 0.453 277 E N 1.245 121.425 120.200 -0.033 0.000 2.072 277 E HA -0.194 4.157 4.350 0.002 0.000 0.190 277 E C 1.865 178.453 176.600 -0.021 0.000 0.982 277 E CA 1.286 57.688 56.400 0.003 0.000 0.803 277 E CB -0.021 29.704 29.700 0.041 0.000 0.755 277 E HN 0.277 nan 8.360 nan 0.000 0.453 278 E N -0.391 119.795 120.200 -0.023 0.000 2.077 278 E HA -0.212 4.139 4.350 0.002 0.000 0.193 278 E C 1.903 178.461 176.600 -0.069 0.000 0.989 278 E CA 1.209 57.598 56.400 -0.018 0.000 0.800 278 E CB -0.244 29.478 29.700 0.037 0.000 0.746 278 E HN 0.284 nan 8.360 nan 0.000 0.452 279 A N 0.345 123.090 122.820 -0.125 0.000 1.933 279 A HA -0.152 4.169 4.320 0.002 0.000 0.218 279 A C 2.357 179.906 177.584 -0.057 0.000 1.175 279 A CA 1.817 53.741 52.037 -0.189 0.000 0.628 279 A CB -0.475 18.205 19.000 -0.532 0.000 0.814 279 A HN 0.294 nan 8.150 nan 0.000 0.444 280 S N -0.352 115.291 115.700 -0.094 0.000 2.387 280 S HA -0.009 4.462 4.470 0.002 0.000 0.226 280 S C 1.779 176.331 174.600 -0.080 0.000 1.026 280 S CA 1.200 59.305 58.200 -0.158 0.000 0.972 280 S CB -0.396 62.541 63.200 -0.438 0.000 0.814 280 S HN 0.547 nan 8.310 nan 0.000 0.477 281 I N 2.148 122.689 120.570 -0.049 0.000 2.252 281 I HA -0.165 4.006 4.170 0.002 0.000 0.245 281 I C 2.037 178.063 176.117 -0.152 0.000 1.102 281 I CA 0.824 62.065 61.300 -0.097 0.000 1.385 281 I CB -0.390 37.392 38.000 -0.364 0.000 1.064 281 I HN 0.231 nan 8.210 nan 0.000 0.414 282 N N 0.798 119.420 118.700 -0.130 0.000 2.188 282 N HA -0.144 4.597 4.740 0.002 0.000 0.184 282 N C 1.834 177.309 175.510 -0.059 0.000 1.018 282 N CA 1.062 54.078 53.050 -0.056 0.000 0.858 282 N CB -0.361 38.111 38.487 -0.026 0.000 0.989 282 N HN 0.199 nan 8.380 nan 0.000 0.426 283 L N 1.650 122.857 121.223 -0.026 0.000 2.131 283 L HA -0.078 4.264 4.340 0.002 0.000 0.210 283 L C 1.781 178.673 176.870 0.038 0.000 1.092 283 L CA 1.533 56.381 54.840 0.013 0.000 0.759 283 L CB -0.933 41.196 42.059 0.116 0.000 0.903 283 L HN 0.099 nan 8.230 nan 0.000 0.435 284 N N -0.371 118.353 118.700 0.039 0.000 2.106 284 N HA -0.130 4.611 4.740 0.002 0.000 0.188 284 N C 1.839 177.379 175.510 0.051 0.000 1.029 284 N CA 1.544 54.637 53.050 0.072 0.000 0.848 284 N CB -0.236 38.330 38.487 0.131 0.000 1.007 284 N HN 0.406 nan 8.380 nan 0.000 0.423 285 A N 0.355 123.193 122.820 0.029 0.000 1.972 285 A HA -0.054 4.267 4.320 0.002 0.000 0.219 285 A C 2.270 179.869 177.584 0.025 0.000 1.169 285 A CA 0.971 53.028 52.037 0.034 0.000 0.635 285 A CB -0.747 18.286 19.000 0.056 0.000 0.810 285 A HN 0.424 nan 8.150 nan 0.000 0.446 286 I N -0.071 120.505 120.570 0.009 0.000 2.226 286 I HA -0.240 3.931 4.170 0.002 0.000 0.245 286 I C 1.964 178.125 176.117 0.073 0.000 1.100 286 I CA 1.149 62.460 61.300 0.018 0.000 1.374 286 I CB -0.340 37.637 38.000 -0.039 0.000 1.057 286 I HN 0.360 nan 8.210 nan 0.000 0.413 287 N N 0.749 119.498 118.700 0.083 0.000 2.512 287 N HA -0.093 4.648 4.740 0.002 0.000 0.183 287 N C 1.306 176.852 175.510 0.060 0.000 1.073 287 N CA 0.815 53.919 53.050 0.090 0.000 0.911 287 N CB 0.124 38.668 38.487 0.096 0.000 0.964 287 N HN 0.427 nan 8.380 nan 0.000 0.447 288 K N 0.113 120.541 120.400 0.047 0.000 2.374 288 K HA 0.110 4.431 4.320 0.002 0.000 0.196 288 K C 0.373 176.985 176.600 0.021 0.000 1.023 288 K CA -0.254 56.053 56.287 0.033 0.000 1.103 288 K CB 0.452 32.971 32.500 0.032 0.000 0.848 288 K HN 0.019 nan 8.250 nan 0.000 0.528 289 C N 4.163 123.475 119.300 0.021 0.000 2.590 289 C HA 0.057 4.518 4.460 0.002 0.000 0.411 289 C C -1.441 173.546 174.990 -0.005 0.000 1.420 289 C CA -1.540 57.479 59.018 0.001 0.000 1.643 289 C CB 0.048 27.788 27.740 -0.001 0.000 2.528 289 C HN 0.321 nan 8.230 nan 0.000 0.606 290 P HA 0.140 nan 4.420 nan 0.000 0.261 290 P C -0.611 176.671 177.300 -0.030 0.000 1.650 290 P CA 0.784 63.872 63.100 -0.020 0.000 0.846 290 P CB -0.402 31.285 31.700 -0.020 0.000 1.758 291 L N -0.442 120.764 121.223 -0.027 0.000 2.350 291 L HA 0.456 4.797 4.340 0.002 0.000 0.260 291 L C 0.248 177.092 176.870 -0.042 0.000 1.015 291 L CA -1.471 53.349 54.840 -0.034 0.000 0.821 291 L CB 2.614 44.656 42.059 -0.029 0.000 1.370 291 L HN -0.088 nan 8.230 nan 0.000 0.416 292 L N 1.884 123.066 121.223 -0.068 0.000 2.367 292 L HA 0.223 4.564 4.340 0.002 0.000 0.275 292 L C -0.808 175.945 176.870 -0.194 0.000 1.129 292 L CA -0.090 54.680 54.840 -0.117 0.000 0.839 292 L CB 0.378 42.361 42.059 -0.127 0.000 1.133 292 L HN 0.522 nan 8.230 nan 0.000 0.453 293 K N 6.479 126.736 120.400 -0.238 0.000 2.572 293 K HA 0.328 4.649 4.320 0.002 0.000 0.244 293 K C -1.871 174.375 176.600 -0.591 0.000 0.965 293 K CA -1.163 54.872 56.287 -0.419 0.000 0.943 293 K CB 1.213 33.698 32.500 -0.025 0.000 1.154 293 K HN 0.361 nan 8.250 nan 0.000 0.447 294 P HA -0.046 nan 4.420 nan 0.000 0.247 294 P C -0.903 175.991 177.300 -0.676 0.000 1.225 294 P CA 0.253 62.849 63.100 -0.841 0.000 0.768 294 P CB 0.153 31.340 31.700 -0.855 0.000 1.020 295 W N -0.753 120.508 121.300 -0.065 0.000 3.033 295 W HA 0.655 5.316 4.660 0.002 0.000 0.336 295 W C -0.608 175.861 176.519 -0.083 0.000 1.173 295 W CA -1.690 55.599 57.345 -0.093 0.000 1.185 295 W CB 0.977 30.363 29.460 -0.124 0.000 1.425 295 W HN -0.219 nan 8.180 nan 0.000 0.536 296 A N 2.286 125.201 122.820 0.159 0.000 2.511 296 A HA 0.480 4.801 4.320 0.002 0.000 0.242 296 A C -0.565 177.067 177.584 0.079 0.000 1.069 296 A CA 0.065 52.144 52.037 0.070 0.000 0.763 296 A CB 0.226 19.208 19.000 -0.029 0.000 1.001 296 A HN 0.639 nan 8.150 nan 0.000 0.498 297 L N 3.282 124.570 121.223 0.108 0.000 2.337 297 L HA 0.396 4.737 4.340 0.002 0.000 0.269 297 L C 0.523 177.481 176.870 0.147 0.000 1.018 297 L CA -0.149 54.780 54.840 0.148 0.000 0.876 297 L CB 1.158 43.405 42.059 0.313 0.000 1.236 297 L HN 0.925 nan 8.230 nan 0.000 0.436 298 T N 1.593 116.161 114.554 0.024 0.000 2.598 298 T HA 0.681 5.032 4.350 0.002 0.000 0.254 298 T C -1.071 173.649 174.700 0.034 0.000 0.889 298 T CA -0.331 61.780 62.100 0.020 0.000 1.091 298 T CB 1.092 69.833 68.868 -0.210 0.000 1.437 298 T HN 0.210 nan 8.240 nan 0.000 0.542 299 F N -0.127 119.676 119.950 -0.246 0.000 2.579 299 F HA 0.838 5.366 4.527 0.002 0.000 0.324 299 F C -0.130 175.452 175.800 -0.363 0.000 1.058 299 F CA -1.142 56.553 58.000 -0.509 0.000 0.944 299 F CB 1.815 40.095 39.000 -1.201 0.000 1.245 299 F HN 0.363 nan 8.300 nan 0.000 0.477 300 S N 1.911 117.538 115.700 -0.122 0.000 2.440 300 S HA 0.413 4.884 4.470 0.002 0.000 0.142 300 S C -1.877 172.910 174.600 0.312 0.000 1.578 300 S CA -0.391 57.831 58.200 0.036 0.000 1.260 300 S CB -0.598 62.615 63.200 0.021 0.000 1.407 300 S HN 0.512 nan 8.310 nan 0.000 0.392 301 Y N 1.025 121.509 120.300 0.306 0.000 2.334 301 Y HA 0.650 5.201 4.550 0.002 0.000 0.328 301 Y C 1.260 177.247 175.900 0.144 0.000 1.130 301 Y CA -0.596 57.625 58.100 0.202 0.000 1.163 301 Y CB 1.286 39.845 38.460 0.165 0.000 1.207 301 Y HN 0.486 nan 8.280 nan 0.000 0.471 302 G N 2.316 111.268 108.800 0.253 0.000 2.598 302 G HA2 0.026 3.987 3.960 0.002 0.000 0.225 302 G HA3 0.026 3.987 3.960 0.002 0.000 0.225 302 G C 1.352 176.319 174.900 0.111 0.000 1.631 302 G CA -0.221 44.967 45.100 0.146 0.000 0.821 302 G HN 0.540 nan 8.290 nan 0.000 0.610 303 R N 0.758 121.294 120.500 0.059 0.000 2.103 303 R HA -0.039 4.302 4.340 0.002 0.000 0.242 303 R C 2.726 179.032 176.300 0.010 0.000 1.142 303 R CA 1.379 57.496 56.100 0.027 0.000 0.960 303 R CB -0.446 29.849 30.300 -0.010 0.000 0.858 303 R HN 0.334 nan 8.270 nan 0.000 0.439 304 A N 0.321 123.107 122.820 -0.057 0.000 2.225 304 A HA -0.054 4.267 4.320 0.002 0.000 0.215 304 A C 1.769 179.364 177.584 0.018 0.000 1.164 304 A CA 1.010 52.968 52.037 -0.132 0.000 0.710 304 A CB -0.146 18.528 19.000 -0.543 0.000 0.780 304 A HN 0.239 nan 8.150 nan 0.000 0.473 305 L N -2.440 118.859 121.223 0.127 0.000 2.817 305 L HA 0.121 4.462 4.340 0.002 0.000 0.248 305 L C 1.945 178.949 176.870 0.223 0.000 1.133 305 L CA 0.280 55.241 54.840 0.203 0.000 0.935 305 L CB 0.264 42.508 42.059 0.308 0.000 1.266 305 L HN 0.385 nan 8.230 nan 0.000 0.535 306 Q N -0.873 119.017 119.800 0.150 0.000 2.280 306 Q HA 0.228 4.569 4.340 0.002 0.000 0.244 306 Q C 2.182 178.270 176.000 0.147 0.000 0.847 306 Q CA 0.542 56.441 55.803 0.160 0.000 0.945 306 Q CB 0.616 29.460 28.738 0.176 0.000 1.115 306 Q HN 0.370 nan 8.270 nan 0.000 0.513 307 A N 1.339 124.216 122.820 0.095 0.000 1.894 307 A HA -0.307 4.014 4.320 0.002 0.000 0.220 307 A C 2.206 179.840 177.584 0.084 0.000 1.237 307 A CA 2.491 54.569 52.037 0.068 0.000 0.660 307 A CB -0.851 18.170 19.000 0.035 0.000 0.835 307 A HN 0.277 nan 8.150 nan 0.000 0.461 308 S N -0.644 115.109 115.700 0.090 0.000 2.371 308 S HA 0.100 4.571 4.470 0.002 0.000 0.224 308 S C 2.311 176.993 174.600 0.136 0.000 1.029 308 S CA 1.047 59.304 58.200 0.095 0.000 0.978 308 S CB -0.493 62.755 63.200 0.080 0.000 0.833 308 S HN 0.859 nan 8.310 nan 0.000 0.466 309 A N 1.398 124.321 122.820 0.172 0.000 1.908 309 A HA -0.068 4.254 4.320 0.002 0.000 0.218 309 A C 2.108 179.866 177.584 0.291 0.000 1.181 309 A CA 1.319 53.488 52.037 0.219 0.000 0.627 309 A CB -0.687 18.444 19.000 0.219 0.000 0.818 309 A HN 0.412 nan 8.150 nan 0.000 0.445 310 L N -0.139 121.244 121.223 0.268 0.000 2.056 310 L HA -0.107 4.234 4.340 0.002 0.000 0.207 310 L C 2.330 179.322 176.870 0.204 0.000 1.078 310 L CA 2.553 57.535 54.840 0.237 0.000 0.749 310 L CB -0.431 41.666 42.059 0.064 0.000 0.901 310 L HN 0.462 nan 8.230 nan 0.000 0.433 311 K N -0.902 119.577 120.400 0.131 0.000 2.103 311 K HA -0.097 4.224 4.320 0.002 0.000 0.204 311 K C 1.925 178.584 176.600 0.099 0.000 1.052 311 K CA 1.093 57.427 56.287 0.079 0.000 0.945 311 K CB -0.119 32.414 32.500 0.055 0.000 0.722 311 K HN 0.409 nan 8.250 nan 0.000 0.443 312 A N 0.515 123.426 122.820 0.151 0.000 1.929 312 A HA -0.151 4.170 4.320 0.002 0.000 0.216 312 A C 1.820 179.538 177.584 0.224 0.000 1.176 312 A CA 1.084 53.215 52.037 0.156 0.000 0.628 312 A CB -0.834 18.261 19.000 0.157 0.000 0.816 312 A HN 0.693 nan 8.150 nan 0.000 0.444 313 W N 0.346 121.697 121.300 0.084 0.000 2.378 313 W HA 0.112 4.773 4.660 0.002 0.000 0.313 313 W C 1.647 178.209 176.519 0.071 0.000 1.197 313 W CA 2.014 59.427 57.345 0.113 0.000 1.304 313 W CB -0.722 28.838 29.460 0.167 0.000 1.148 313 W HN 0.701 nan 8.180 nan 0.000 0.494 314 G N -0.235 108.481 108.800 -0.141 0.000 2.180 314 G HA2 -0.135 3.826 3.960 0.002 0.000 0.263 314 G HA3 -0.135 3.826 3.960 0.002 0.000 0.263 314 G C 1.333 175.777 174.900 -0.760 0.000 0.989 314 G CA 1.318 46.201 45.100 -0.361 0.000 0.692 314 G HN 1.629 nan 8.290 nan 0.000 0.526 315 G N -1.566 106.178 108.800 -1.760 0.000 2.157 315 G HA2 -0.250 3.711 3.960 0.002 0.000 0.248 315 G HA3 -0.250 3.711 3.960 0.002 0.000 0.248 315 G C 0.195 174.584 174.900 -0.851 0.000 0.979 315 G CA 1.029 45.081 45.100 -1.746 0.000 0.650 315 G HN 1.053 nan 8.290 nan 0.000 0.529 316 K N 0.415 120.455 120.400 -0.601 0.000 2.240 316 K HA 0.433 4.754 4.320 0.002 0.000 0.271 316 K C 1.194 177.869 176.600 0.126 0.000 1.018 316 K CA -0.648 55.542 56.287 -0.162 0.000 0.874 316 K CB 1.383 33.823 32.500 -0.101 0.000 1.098 316 K HN 0.130 nan 8.250 nan 0.000 0.458 317 K N 1.724 122.172 120.400 0.080 0.000 2.152 317 K HA -0.191 4.130 4.320 0.002 0.000 0.206 317 K C 1.434 178.181 176.600 0.246 0.000 1.048 317 K CA 1.402 57.791 56.287 0.170 0.000 0.933 317 K CB 0.161 32.644 32.500 -0.028 0.000 0.721 317 K HN 0.604 nan 8.250 nan 0.000 0.447 318 E N 0.750 121.038 120.200 0.147 0.000 2.516 318 E HA -0.124 4.227 4.350 0.002 0.000 0.199 318 E C 0.345 177.038 176.600 0.156 0.000 1.069 318 E CA 0.740 57.218 56.400 0.130 0.000 0.876 318 E CB -0.104 29.640 29.700 0.074 0.000 0.843 318 E HN 0.230 nan 8.360 nan 0.000 0.530 319 N N 0.742 119.577 118.700 0.225 0.000 2.238 319 N HA 0.062 4.803 4.740 0.002 0.000 0.222 319 N C 1.281 176.974 175.510 0.306 0.000 1.133 319 N CA -0.125 53.066 53.050 0.235 0.000 0.854 319 N CB 0.412 39.032 38.487 0.221 0.000 1.041 319 N HN 0.124 nan 8.380 nan 0.000 0.510 320 L N 1.645 123.056 121.223 0.313 0.000 1.989 320 L HA -0.143 4.198 4.340 0.002 0.000 0.211 320 L C 2.260 179.211 176.870 0.135 0.000 1.071 320 L CA 1.954 56.939 54.840 0.240 0.000 0.749 320 L CB -0.343 41.850 42.059 0.223 0.000 0.890 320 L HN 0.028 nan 8.230 nan 0.000 0.431 321 K N -0.797 119.674 120.400 0.120 0.000 2.032 321 K HA -0.200 4.121 4.320 0.002 0.000 0.209 321 K C 1.974 178.628 176.600 0.091 0.000 1.048 321 K CA 1.506 57.845 56.287 0.086 0.000 0.927 321 K CB -0.318 32.227 32.500 0.076 0.000 0.712 321 K HN 0.479 nan 8.250 nan 0.000 0.441 322 A N 1.085 123.971 122.820 0.111 0.000 1.877 322 A HA -0.121 4.200 4.320 0.002 0.000 0.216 322 A C 2.350 180.010 177.584 0.127 0.000 1.186 322 A CA 1.987 54.089 52.037 0.108 0.000 0.620 322 A CB -0.870 18.197 19.000 0.111 0.000 0.822 322 A HN 0.512 nan 8.150 nan 0.000 0.443 323 A N -0.597 122.324 122.820 0.167 0.000 1.883 323 A HA -0.240 4.081 4.320 0.002 0.000 0.217 323 A C 2.128 179.796 177.584 0.140 0.000 1.186 323 A CA 1.730 53.880 52.037 0.188 0.000 0.624 323 A CB -0.668 18.488 19.000 0.260 0.000 0.822 323 A HN 0.667 nan 8.150 nan 0.000 0.444 324 Q N -1.171 118.687 119.800 0.097 0.000 2.124 324 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 324 Q C 2.047 178.119 176.000 0.121 0.000 0.977 324 Q CA 1.446 57.313 55.803 0.106 0.000 0.850 324 Q CB -0.171 28.599 28.738 0.055 0.000 0.901 324 Q HN 0.682 nan 8.270 nan 0.000 0.429 325 E N 1.015 121.267 120.200 0.086 0.000 2.085 325 E HA -0.198 4.153 4.350 0.002 0.000 0.194 325 E C 1.771 178.404 176.600 0.057 0.000 0.994 325 E CA 1.157 57.592 56.400 0.058 0.000 0.801 325 E CB 0.099 29.832 29.700 0.055 0.000 0.743 325 E HN 0.236 nan 8.360 nan 0.000 0.453 326 E N -0.681 119.573 120.200 0.091 0.000 2.106 326 E HA -0.181 4.170 4.350 0.002 0.000 0.192 326 E C 1.982 178.643 176.600 0.101 0.000 0.984 326 E CA 0.904 57.358 56.400 0.089 0.000 0.806 326 E CB -0.578 29.189 29.700 0.112 0.000 0.750 326 E HN 0.428 nan 8.360 nan 0.000 0.458 327 Y N 1.775 122.082 120.300 0.012 0.000 2.181 327 Y HA -0.192 4.359 4.550 0.002 0.000 0.288 327 Y C 2.187 178.076 175.900 -0.018 0.000 1.146 327 Y CA 0.973 59.068 58.100 -0.008 0.000 1.164 327 Y CB -0.476 37.964 38.460 -0.034 0.000 0.982 327 Y HN -0.202 nan 8.280 nan 0.000 0.515 328 V N 1.129 120.882 119.914 -0.268 0.000 2.332 328 V HA -0.335 3.786 4.120 0.002 0.000 0.248 328 V C 2.345 178.298 176.094 -0.234 0.000 1.055 328 V CA 2.390 64.486 62.300 -0.340 0.000 1.038 328 V CB -0.684 31.054 31.823 -0.142 0.000 0.651 328 V HN 0.339 nan 8.190 nan 0.000 0.450 329 K N -0.302 120.026 120.400 -0.119 0.000 2.063 329 K HA -0.179 4.142 4.320 0.002 0.000 0.208 329 K C 2.383 178.917 176.600 -0.110 0.000 1.048 329 K CA 1.274 57.517 56.287 -0.074 0.000 0.928 329 K CB -0.229 32.261 32.500 -0.017 0.000 0.713 329 K HN 0.273 nan 8.250 nan 0.000 0.442 330 R N 0.237 120.659 120.500 -0.130 0.000 2.115 330 R HA 0.043 4.384 4.340 0.002 0.000 0.226 330 R C 2.143 178.285 176.300 -0.264 0.000 1.100 330 R CA 1.124 57.130 56.100 -0.156 0.000 0.980 330 R CB -0.836 29.427 30.300 -0.063 0.000 0.875 330 R HN 0.225 nan 8.270 nan 0.000 0.445 331 A N 1.109 123.728 122.820 -0.336 0.000 1.898 331 A HA -0.050 4.271 4.320 0.002 0.000 0.216 331 A C 2.324 179.757 177.584 -0.252 0.000 1.181 331 A CA 0.939 52.767 52.037 -0.347 0.000 0.620 331 A CB -0.524 18.179 19.000 -0.496 0.000 0.819 331 A HN 0.173 nan 8.150 nan 0.000 0.442 332 L N -0.759 120.343 121.223 -0.203 0.000 2.046 332 L HA -0.198 4.143 4.340 0.002 0.000 0.208 332 L C 3.118 179.910 176.870 -0.130 0.000 1.077 332 L CA 1.051 55.820 54.840 -0.119 0.000 0.747 332 L CB -0.562 41.454 42.059 -0.073 0.000 0.896 332 L HN 0.453 nan 8.230 nan 0.000 0.432 333 A N 0.223 122.920 122.820 -0.205 0.000 1.877 333 A HA -0.205 4.116 4.320 0.002 0.000 0.216 333 A C 2.040 179.270 177.584 -0.589 0.000 1.186 333 A CA 1.867 53.657 52.037 -0.411 0.000 0.620 333 A CB -0.538 18.151 19.000 -0.518 0.000 0.822 333 A HN 0.454 nan 8.150 nan 0.000 0.443 334 N N -0.312 118.069 118.700 -0.532 0.000 2.331 334 N HA -0.087 4.654 4.740 0.002 0.000 0.180 334 N C 1.932 177.253 175.510 -0.314 0.000 1.019 334 N CA 1.245 53.927 53.050 -0.613 0.000 0.881 334 N CB -0.216 37.545 38.487 -1.210 0.000 0.972 334 N HN 0.488 nan 8.380 nan 0.000 0.435 335 S N 0.889 116.495 115.700 -0.156 0.000 2.383 335 S HA 0.063 4.534 4.470 0.002 0.000 0.227 335 S C 1.964 176.591 174.600 0.045 0.000 1.026 335 S CA 0.522 58.763 58.200 0.069 0.000 0.981 335 S CB -0.031 63.194 63.200 0.043 0.000 0.818 335 S HN 0.203 nan 8.310 nan 0.000 0.472 336 L N 0.765 121.988 121.223 0.001 0.000 2.131 336 L HA 0.078 4.419 4.340 0.002 0.000 0.206 336 L C 2.917 179.833 176.870 0.077 0.000 1.087 336 L CA 0.961 55.840 54.840 0.064 0.000 0.767 336 L CB -0.623 41.523 42.059 0.145 0.000 0.917 336 L HN 0.391 nan 8.230 nan 0.000 0.441 337 A N 0.146 122.966 122.820 -0.000 0.000 1.902 337 A HA -0.245 4.077 4.320 0.002 0.000 0.217 337 A C 2.332 179.962 177.584 0.076 0.000 1.181 337 A CA 1.587 53.639 52.037 0.025 0.000 0.623 337 A CB -1.112 17.818 19.000 -0.117 0.000 0.818 337 A HN 0.695 nan 8.150 nan 0.000 0.443 338 C N -1.486 117.878 119.300 0.106 0.000 2.511 338 C HA 0.191 4.652 4.460 0.002 0.000 0.277 338 C C 1.711 176.762 174.990 0.101 0.000 1.451 338 C CA 0.563 59.667 59.018 0.142 0.000 1.735 338 C CB -1.652 26.205 27.740 0.195 0.000 1.704 338 C HN 0.623 nan 8.230 nan 0.000 0.571 339 Q N 0.154 120.005 119.800 0.085 0.000 2.214 339 Q HA 0.273 4.614 4.340 0.002 0.000 0.229 339 Q C 1.453 177.492 176.000 0.065 0.000 0.835 339 Q CA 0.488 56.331 55.803 0.067 0.000 0.953 339 Q CB 0.800 29.572 28.738 0.056 0.000 1.131 339 Q HN 0.738 nan 8.270 nan 0.000 0.501 340 G N 2.348 111.195 108.800 0.078 0.000 2.176 340 G HA2 -0.291 3.670 3.960 0.002 0.000 0.252 340 G HA3 -0.291 3.670 3.960 0.002 0.000 0.252 340 G C 0.279 175.221 174.900 0.071 0.000 1.024 340 G CA 0.457 45.602 45.100 0.074 0.000 0.755 340 G HN 0.262 nan 8.290 nan 0.000 0.507 341 K N -0.868 119.585 120.400 0.089 0.000 2.537 341 K HA 0.274 4.595 4.320 0.002 0.000 0.206 341 K C -0.036 176.634 176.600 0.117 0.000 1.041 341 K CA -0.596 55.737 56.287 0.077 0.000 1.090 341 K CB 0.858 33.395 32.500 0.062 0.000 0.833 341 K HN 0.362 nan 8.250 nan 0.000 0.493 342 Y N 2.109 122.403 120.300 -0.010 0.000 2.334 342 Y HA 0.232 4.783 4.550 0.002 0.000 0.328 342 Y C -0.250 175.636 175.900 -0.024 0.000 1.130 342 Y CA -0.566 57.521 58.100 -0.021 0.000 1.163 342 Y CB 1.256 39.698 38.460 -0.030 0.000 1.207 342 Y HN 0.026 nan 8.280 nan 0.000 0.471 343 T N 4.943 119.034 114.554 -0.772 0.000 2.985 343 T HA 0.350 4.701 4.350 0.002 0.000 0.315 343 T C -2.250 171.952 174.700 -0.831 0.000 1.001 343 T CA -1.679 60.054 62.100 -0.611 0.000 1.016 343 T CB 1.539 70.240 68.868 -0.278 0.000 0.993 343 T HN 0.400 nan 8.240 nan 0.000 0.454 344 P HA -0.133 nan 4.420 nan 0.000 0.213 344 P C 1.185 178.351 177.300 -0.224 0.000 1.176 344 P CA 0.965 63.814 63.100 -0.418 0.000 0.919 344 P CB -0.033 31.564 31.700 -0.173 0.000 0.791 360 N N 1.114 119.771 118.700 -0.072 0.000 2.461 360 N HA 0.042 4.783 4.740 0.002 0.000 0.188 360 N C 0.917 176.469 175.510 0.070 0.000 1.134 360 N CA 0.345 53.401 53.050 0.010 0.000 0.878 360 N CB -0.275 38.119 38.487 -0.156 0.000 0.972 360 N HN 0.535 nan 8.380 nan 0.000 0.456 361 H N -0.370 118.809 119.070 0.181 0.000 2.547 361 H HA 0.303 4.860 4.556 0.002 0.000 0.266 361 H C 1.020 176.417 175.328 0.116 0.000 0.988 361 H CA 0.637 56.764 56.048 0.132 0.000 1.147 361 H CB 0.193 30.005 29.762 0.083 0.000 1.365 361 H HN 0.497 nan 8.280 nan 0.000 0.589 362 A N -0.160 122.784 122.820 0.206 0.000 2.275 362 A HA 0.182 4.504 4.320 0.002 0.000 0.212 362 A C -0.039 177.422 177.584 -0.206 0.000 1.201 362 A CA -0.100 51.933 52.037 -0.006 0.000 0.843 362 A CB -0.066 18.879 19.000 -0.092 0.000 0.873 362 A HN 0.140 nan 8.150 nan 0.000 0.492 363 Y N 0.000 120.347 120.300 0.078 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.144 58.100 0.074 0.000 1.940 363 Y CB 0.000 38.492 38.460 0.054 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758