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 2x86_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIIVTGGAGF IGSNIVKALN DKGITDILVV DNLKDGTKFV NLVDLNIADY DATA SEQUENCE MDKEDFLIQI MAGEEFGDVE AIFHEGACSS TTEWDGKYMM DNNYQYSKEL DATA SEQUENCE LHYCLEREIP FLYASSAATY GGRTSDFIES REYEKPLNVF GYSKFLFDEY DATA SEQUENCE VRQILPEANS QIVGFRYFNV YGPREGHKGS MASVAFHLNT QLNNGESPKL DATA SEQUENCE FEGSENFKRD FVYVGDVADV NLWFLENGVS GIFNLGTGRA ESFQAVADAT DATA SEQUENCE LAYHKKGQIE YIPFPDKLKG RYQAFTQADL TNLRAAGYDK PFKTVAEGVT DATA SEQUENCE EYMAWLN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 I N 4.875 125.505 120.570 0.101 0.000 2.569 2 I HA 0.546 4.716 4.170 -0.000 0.000 0.296 2 I C -0.902 175.274 176.117 0.097 0.000 1.028 2 I CA -0.809 60.570 61.300 0.131 0.000 1.082 2 I CB 2.311 40.426 38.000 0.193 0.000 1.264 2 I HN 0.614 nan 8.210 nan 0.000 0.429 3 I N 6.133 126.761 120.570 0.097 0.000 2.378 3 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 3 I C -0.786 175.377 176.117 0.076 0.000 0.992 3 I CA -0.785 60.516 61.300 0.000 0.000 1.154 3 I CB 1.789 39.735 38.000 -0.090 0.000 1.315 3 I HN 0.130 nan 8.210 nan 0.000 0.448 4 V N 4.726 124.641 119.914 0.002 0.000 2.325 4 V HA 0.247 4.367 4.120 -0.000 0.000 0.280 4 V C 0.373 176.436 176.094 -0.052 0.000 1.016 4 V CA -0.660 61.668 62.300 0.047 0.000 0.818 4 V CB 1.384 33.212 31.823 0.009 0.000 1.019 4 V HN 0.862 nan 8.190 nan 0.000 0.434 5 T N 0.919 115.471 114.554 -0.004 0.000 2.904 5 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 5 T C 1.233 175.929 174.700 -0.007 0.000 1.018 5 T CA 0.524 62.606 62.100 -0.031 0.000 1.075 5 T CB 1.415 70.377 68.868 0.157 0.000 0.986 5 T HN 1.835 nan 8.240 nan 0.000 0.523 6 G N 1.241 110.017 108.800 -0.040 0.000 2.168 6 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G C 1.106 175.987 174.900 -0.033 0.000 0.997 6 G CA 0.346 45.427 45.100 -0.032 0.000 0.708 6 G HN 1.486 nan 8.290 nan 0.000 0.520 7 G N -0.048 108.730 108.800 -0.037 0.000 2.479 7 G HA2 0.201 4.161 3.960 -0.000 0.000 0.220 7 G HA3 0.201 4.161 3.960 -0.000 0.000 0.220 7 G C 1.571 176.457 174.900 -0.023 0.000 1.115 7 G CA 1.984 47.062 45.100 -0.036 0.000 0.757 7 G HN 1.645 nan 8.290 nan 0.000 0.560 8 A N -0.185 122.632 122.820 -0.006 0.000 2.308 8 A HA 0.610 4.930 4.320 -0.000 0.000 0.217 8 A C 1.510 179.004 177.584 -0.151 0.000 1.216 8 A CA 0.760 52.770 52.037 -0.045 0.000 0.864 8 A CB 0.044 19.046 19.000 0.004 0.000 0.902 8 A HN 0.498 nan 8.150 nan 0.000 0.499 9 G N -1.764 106.978 108.800 -0.096 0.000 2.525 9 G HA2 0.358 4.318 3.960 -0.000 0.000 0.287 9 G HA3 0.358 4.318 3.960 -0.000 0.000 0.287 9 G C 0.647 175.611 174.900 0.106 0.000 1.350 9 G CA -0.120 44.953 45.100 -0.045 0.000 1.039 9 G HN 0.102 nan 8.290 nan 0.000 0.513 10 F N -0.057 119.945 119.950 0.087 0.000 1.997 10 F HA -0.056 4.471 4.527 -0.000 0.000 0.296 10 F C 2.503 178.202 175.800 -0.168 0.000 1.160 10 F CA 1.454 59.434 58.000 -0.033 0.000 1.176 10 F CB -0.624 38.310 39.000 -0.109 0.000 0.964 10 F HN 0.216 nan 8.300 nan 0.000 0.484 11 I N 0.243 120.512 120.570 -0.501 0.000 2.252 11 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 11 I C 2.736 178.610 176.117 -0.404 0.000 1.102 11 I CA 1.300 62.180 61.300 -0.700 0.000 1.385 11 I CB -1.359 36.259 38.000 -0.637 0.000 1.064 11 I HN 0.353 nan 8.210 nan 0.000 0.414 12 G N 0.942 109.608 108.800 -0.224 0.000 2.476 12 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 12 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 12 G C 1.806 176.601 174.900 -0.175 0.000 1.164 12 G CA 1.323 46.328 45.100 -0.158 0.000 0.768 12 G HN 0.513 nan 8.290 nan 0.000 0.560 13 S N 0.740 116.351 115.700 -0.149 0.000 2.399 13 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 13 S C 2.044 176.534 174.600 -0.182 0.000 1.022 13 S CA 1.367 59.490 58.200 -0.128 0.000 0.983 13 S CB -0.433 62.718 63.200 -0.082 0.000 0.803 13 S HN 0.415 nan 8.310 nan 0.000 0.480 14 N N 1.542 120.081 118.700 -0.269 0.000 2.244 14 N HA 0.100 4.840 4.740 -0.000 0.000 0.183 14 N C 1.752 177.074 175.510 -0.312 0.000 1.016 14 N CA 1.355 54.209 53.050 -0.326 0.000 0.866 14 N CB -0.289 37.909 38.487 -0.480 0.000 0.980 14 N HN 0.487 nan 8.380 nan 0.000 0.430 15 I N 0.739 121.107 120.570 -0.336 0.000 2.252 15 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 15 I C 2.177 178.106 176.117 -0.313 0.000 1.102 15 I CA 0.688 61.754 61.300 -0.390 0.000 1.385 15 I CB -0.268 37.423 38.000 -0.514 0.000 1.064 15 I HN -0.118 nan 8.210 nan 0.000 0.414 16 V N 1.188 120.964 119.914 -0.228 0.000 2.287 16 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 16 V C 2.575 178.595 176.094 -0.123 0.000 1.053 16 V CA 2.068 64.280 62.300 -0.147 0.000 1.027 16 V CB -0.778 30.987 31.823 -0.095 0.000 0.646 16 V HN 0.434 nan 8.190 nan 0.000 0.447 17 K N 0.139 120.461 120.400 -0.131 0.000 2.032 17 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 17 K C 2.230 178.768 176.600 -0.103 0.000 1.048 17 K CA 1.686 57.912 56.287 -0.102 0.000 0.927 17 K CB -0.354 32.079 32.500 -0.112 0.000 0.712 17 K HN 0.430 nan 8.250 nan 0.000 0.441 18 A N 1.441 124.175 122.820 -0.143 0.000 1.908 18 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 18 A C 2.171 179.697 177.584 -0.097 0.000 1.181 18 A CA 1.368 53.329 52.037 -0.127 0.000 0.627 18 A CB -0.592 18.307 19.000 -0.169 0.000 0.818 18 A HN 0.325 nan 8.150 nan 0.000 0.445 19 L N -0.538 120.615 121.223 -0.116 0.000 2.046 19 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 19 L C 2.413 179.262 176.870 -0.036 0.000 1.077 19 L CA 1.674 56.473 54.840 -0.070 0.000 0.747 19 L CB -0.725 41.289 42.059 -0.074 0.000 0.896 19 L HN 0.509 nan 8.230 nan 0.000 0.432 20 N N -0.144 118.533 118.700 -0.040 0.000 2.061 20 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 20 N C 1.291 176.792 175.510 -0.015 0.000 1.030 20 N CA 1.500 54.538 53.050 -0.020 0.000 0.856 20 N CB -0.114 38.361 38.487 -0.019 0.000 1.023 20 N HN 0.322 nan 8.380 nan 0.000 0.424 21 D N 0.693 121.078 120.400 -0.024 0.000 2.218 21 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 21 D C 1.055 177.350 176.300 -0.009 0.000 0.976 21 D CA 1.096 55.086 54.000 -0.016 0.000 0.853 21 D CB -0.023 40.763 40.800 -0.024 0.000 0.939 21 D HN 0.255 nan 8.370 nan 0.000 0.481 22 K N -0.486 119.908 120.400 -0.010 0.000 2.417 22 K HA 0.197 4.517 4.320 -0.000 0.000 0.196 22 K C 0.912 177.516 176.600 0.006 0.000 1.023 22 K CA 0.342 56.629 56.287 0.000 0.000 1.122 22 K CB 0.750 33.252 32.500 0.004 0.000 0.850 22 K HN 0.113 nan 8.250 nan 0.000 0.521 23 G N 1.846 110.648 108.800 0.005 0.000 2.143 23 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.249 23 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.249 23 G C 0.070 174.979 174.900 0.014 0.000 0.981 23 G CA -0.237 44.869 45.100 0.009 0.000 0.665 23 G HN 0.269 nan 8.290 nan 0.000 0.528 24 I N 1.648 122.226 120.570 0.014 0.000 2.315 24 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 24 I C 1.413 177.541 176.117 0.017 0.000 1.006 24 I CA 0.345 61.658 61.300 0.022 0.000 1.265 24 I CB 1.628 39.647 38.000 0.031 0.000 1.387 24 I HN 0.234 nan 8.210 nan 0.000 0.475 25 T N -0.889 113.680 114.554 0.024 0.000 3.016 25 T HA 0.081 4.431 4.350 -0.000 0.000 0.271 25 T C 0.549 175.267 174.700 0.031 0.000 0.968 25 T CA -0.251 61.863 62.100 0.023 0.000 0.891 25 T CB 0.028 68.910 68.868 0.022 0.000 1.149 25 T HN 0.368 nan 8.240 nan 0.000 0.524 26 D N 1.942 122.365 120.400 0.038 0.000 2.671 26 D HA 0.303 4.943 4.640 -0.000 0.000 0.228 26 D C -0.555 175.774 176.300 0.050 0.000 1.102 26 D CA -0.262 53.765 54.000 0.046 0.000 1.044 26 D CB -0.705 40.126 40.800 0.051 0.000 1.113 26 D HN 0.552 nan 8.370 nan 0.000 0.480 27 I N 2.053 122.647 120.570 0.040 0.000 2.474 27 I HA 0.234 4.404 4.170 -0.000 0.000 0.294 27 I C -0.393 175.733 176.117 0.016 0.000 1.005 27 I CA -1.255 60.063 61.300 0.031 0.000 1.113 27 I CB 2.228 40.240 38.000 0.019 0.000 1.289 27 I HN 0.002 nan 8.210 nan 0.000 0.436 28 L N 7.896 129.110 121.223 -0.016 0.000 2.272 28 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 28 L C -0.790 175.996 176.870 -0.140 0.000 1.032 28 L CA -0.257 54.539 54.840 -0.074 0.000 0.810 28 L CB 1.387 43.373 42.059 -0.123 0.000 1.205 28 L HN 0.318 nan 8.230 nan 0.000 0.422 29 V N 6.181 126.026 119.914 -0.116 0.000 2.407 29 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 29 V C -0.208 175.664 176.094 -0.371 0.000 1.037 29 V CA -0.504 61.715 62.300 -0.135 0.000 0.900 29 V CB 1.660 33.516 31.823 0.055 0.000 0.983 29 V HN 0.564 nan 8.190 nan 0.000 0.459 30 V N 5.132 124.796 119.914 -0.417 0.000 2.417 30 V HA 0.630 4.750 4.120 -0.000 0.000 0.291 30 V C -0.211 175.707 176.094 -0.293 0.000 1.024 30 V CA -0.201 61.775 62.300 -0.540 0.000 0.861 30 V CB 1.580 32.944 31.823 -0.764 0.000 0.985 30 V HN 0.987 nan 8.190 nan 0.000 0.436 31 D N 3.086 123.333 120.400 -0.255 0.000 2.970 31 D HA 0.268 4.908 4.640 -0.000 0.000 0.344 31 D C -1.717 174.634 176.300 0.085 0.000 1.365 31 D CA -0.511 53.485 54.000 -0.007 0.000 0.910 31 D CB 2.284 43.170 40.800 0.143 0.000 1.445 31 D HN 0.519 nan 8.370 nan 0.000 0.532 32 N N 1.215 119.993 118.700 0.129 0.000 2.576 32 N HA 0.234 4.974 4.740 -0.000 0.000 0.269 32 N C -0.888 174.701 175.510 0.131 0.000 1.058 32 N CA -0.299 52.835 53.050 0.139 0.000 0.860 32 N CB 0.900 39.445 38.487 0.096 0.000 1.249 32 N HN 0.245 nan 8.380 nan 0.000 0.525 33 L N 3.025 124.344 121.223 0.160 0.000 2.685 33 L HA 0.338 4.678 4.340 -0.000 0.000 0.233 33 L C 1.834 178.732 176.870 0.046 0.000 1.173 33 L CA 0.184 55.066 54.840 0.070 0.000 0.961 33 L CB -0.367 41.677 42.059 -0.025 0.000 1.217 33 L HN 0.585 nan 8.230 nan 0.000 0.478 34 K N 0.503 120.939 120.400 0.060 0.000 2.059 34 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 34 K C 0.652 177.276 176.600 0.039 0.000 1.050 34 K CA 1.726 58.041 56.287 0.046 0.000 0.927 34 K CB -0.321 32.207 32.500 0.047 0.000 0.714 34 K HN 0.313 nan 8.250 nan 0.000 0.447 35 D N -0.375 120.051 120.400 0.043 0.000 2.383 35 D HA 0.113 4.753 4.640 -0.000 0.000 0.245 35 D C 1.009 177.340 176.300 0.051 0.000 1.263 35 D CA 0.289 54.318 54.000 0.049 0.000 0.936 35 D CB 0.626 41.462 40.800 0.059 0.000 1.053 35 D HN 0.339 nan 8.370 nan 0.000 0.507 36 G N 2.597 111.432 108.800 0.058 0.000 2.479 36 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 36 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 36 G C 1.464 176.479 174.900 0.192 0.000 1.115 36 G CA 1.277 46.424 45.100 0.079 0.000 0.757 36 G HN 0.593 nan 8.290 nan 0.000 0.560 37 T N -0.859 113.794 114.554 0.164 0.000 2.977 37 T HA -0.007 4.343 4.350 -0.000 0.000 0.271 37 T C 2.017 176.762 174.700 0.075 0.000 1.105 37 T CA 1.216 63.432 62.100 0.193 0.000 1.116 37 T CB -0.218 68.726 68.868 0.127 0.000 0.878 37 T HN 0.339 nan 8.240 nan 0.000 0.509 38 K N 0.717 121.131 120.400 0.024 0.000 2.362 38 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 38 K C 1.784 178.310 176.600 -0.123 0.000 1.046 38 K CA 1.221 57.426 56.287 -0.136 0.000 0.952 38 K CB -0.498 31.872 32.500 -0.216 0.000 0.753 38 K HN 0.713 nan 8.250 nan 0.000 0.466 39 F N 1.138 121.039 119.950 -0.083 0.000 2.202 39 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 39 F C 1.854 177.632 175.800 -0.037 0.000 1.082 39 F CA 0.953 58.905 58.000 -0.080 0.000 1.313 39 F CB -1.237 37.715 39.000 -0.080 0.000 1.024 39 F HN -0.184 nan 8.300 nan 0.000 0.495 40 V N 0.175 119.267 119.914 -1.370 0.000 2.370 40 V HA -0.374 3.746 4.120 -0.000 0.000 0.252 40 V C 2.053 177.933 176.094 -0.356 0.000 1.068 40 V CA 2.403 64.122 62.300 -0.968 0.000 1.061 40 V CB -1.414 30.064 31.823 -0.577 0.000 0.656 40 V HN 0.476 nan 8.190 nan 0.000 0.455 41 N N 0.573 119.135 118.700 -0.230 0.000 2.443 41 N HA 0.015 4.755 4.740 -0.000 0.000 0.184 41 N C 1.576 177.047 175.510 -0.064 0.000 1.037 41 N CA 1.668 54.662 53.050 -0.092 0.000 0.896 41 N CB -0.255 38.181 38.487 -0.085 0.000 0.959 41 N HN 0.555 nan 8.380 nan 0.000 0.442 42 L N -0.829 120.354 121.223 -0.066 0.000 2.609 42 L HA 0.170 4.510 4.340 -0.000 0.000 0.230 42 L C 2.028 178.911 176.870 0.022 0.000 1.087 42 L CA 0.003 54.838 54.840 -0.009 0.000 0.874 42 L CB 0.070 42.139 42.059 0.016 0.000 1.114 42 L HN -0.129 nan 8.230 nan 0.000 0.488 43 V N 1.750 121.675 119.914 0.019 0.000 2.380 43 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 43 V C 1.850 177.984 176.094 0.066 0.000 1.063 43 V CA 2.623 64.978 62.300 0.092 0.000 1.055 43 V CB -0.272 31.626 31.823 0.125 0.000 0.657 43 V HN 0.718 nan 8.190 nan 0.000 0.455 44 D N -1.536 118.889 120.400 0.042 0.000 2.340 44 D HA 0.102 4.741 4.640 -0.000 0.000 0.217 44 D C 0.620 176.942 176.300 0.037 0.000 1.081 44 D CA 0.004 54.032 54.000 0.047 0.000 0.842 44 D CB -0.177 40.658 40.800 0.058 0.000 0.934 44 D HN 0.467 nan 8.370 nan 0.000 0.511 45 L N -0.309 120.931 121.223 0.029 0.000 2.347 45 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 45 L C 0.098 176.981 176.870 0.023 0.000 1.019 45 L CA -1.031 53.819 54.840 0.017 0.000 0.806 45 L CB 0.917 42.976 42.059 0.001 0.000 1.339 45 L HN -0.207 nan 8.230 nan 0.000 0.463 46 N N 1.873 120.583 118.700 0.017 0.000 2.491 46 N HA 0.521 5.261 4.740 -0.000 0.000 0.274 46 N C -1.123 174.400 175.510 0.023 0.000 1.023 46 N CA -0.246 52.818 53.050 0.022 0.000 0.902 46 N CB 2.113 40.613 38.487 0.020 0.000 1.267 46 N HN 0.491 nan 8.380 nan 0.000 0.503 47 I N -2.230 118.359 120.570 0.032 0.000 3.108 47 I HA 0.760 4.930 4.170 -0.000 0.000 0.312 47 I C 0.685 176.829 176.117 0.045 0.000 1.095 47 I CA -0.991 60.331 61.300 0.037 0.000 1.000 47 I CB 2.047 40.074 38.000 0.046 0.000 1.229 47 I HN 0.230 nan 8.210 nan 0.000 0.454 48 A N 1.120 123.968 122.820 0.047 0.000 1.956 48 A HA 0.238 4.558 4.320 -0.000 0.000 0.212 48 A C 0.353 177.975 177.584 0.064 0.000 1.188 48 A CA 1.220 53.288 52.037 0.053 0.000 0.675 48 A CB -0.276 18.756 19.000 0.053 0.000 0.845 48 A HN 0.890 nan 8.150 nan 0.000 0.455 49 D N -4.340 116.101 120.400 0.069 0.000 2.653 49 D HA 0.442 5.082 4.640 -0.000 0.000 0.258 49 D C -1.880 174.489 176.300 0.114 0.000 1.252 49 D CA -0.369 53.684 54.000 0.090 0.000 0.777 49 D CB 0.870 41.716 40.800 0.077 0.000 1.339 49 D HN 0.044 nan 8.370 nan 0.000 0.422 50 Y N 1.663 121.968 120.300 0.008 0.000 2.442 50 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 50 Y C -1.499 174.404 175.900 0.006 0.000 0.976 50 Y CA -0.790 57.305 58.100 -0.008 0.000 1.040 50 Y CB 1.559 40.020 38.460 0.002 0.000 1.228 50 Y HN 0.487 nan 8.280 nan 0.000 0.451 51 M N 5.017 124.098 119.600 -0.866 0.000 2.446 51 M HA 0.300 4.780 4.480 -0.000 0.000 0.294 51 M C -1.805 174.085 176.300 -0.684 0.000 1.158 51 M CA -0.727 54.276 55.300 -0.494 0.000 0.899 51 M CB 1.758 34.234 32.600 -0.208 0.000 1.687 51 M HN 0.866 nan 8.290 nan 0.000 0.455 52 D N 2.392 122.667 120.400 -0.208 0.000 2.372 52 D HA 0.102 4.742 4.640 -0.000 0.000 0.243 52 D C 1.043 177.360 176.300 0.028 0.000 1.121 52 D CA 0.169 54.146 54.000 -0.038 0.000 0.898 52 D CB 1.175 42.042 40.800 0.112 0.000 1.202 52 D HN 0.632 nan 8.370 nan 0.000 0.428 53 K N 2.131 122.570 120.400 0.064 0.000 2.113 53 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 53 K C 1.482 178.275 176.600 0.322 0.000 1.047 53 K CA 1.338 57.740 56.287 0.191 0.000 0.928 53 K CB -0.034 32.517 32.500 0.085 0.000 0.716 53 K HN 0.352 nan 8.250 nan 0.000 0.446 54 E N 1.601 121.931 120.200 0.217 0.000 2.072 54 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 54 E C 1.513 178.200 176.600 0.144 0.000 0.982 54 E CA 1.611 58.125 56.400 0.190 0.000 0.803 54 E CB -0.169 29.618 29.700 0.145 0.000 0.755 54 E HN 0.344 nan 8.360 nan 0.000 0.453 55 D N -0.396 120.089 120.400 0.141 0.000 2.117 55 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 55 D C 1.733 178.122 176.300 0.149 0.000 0.982 55 D CA 0.787 54.860 54.000 0.122 0.000 0.828 55 D CB -0.430 40.442 40.800 0.120 0.000 0.967 55 D HN 0.216 nan 8.370 nan 0.000 0.464 56 F N 1.712 121.677 119.950 0.025 0.000 2.069 56 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 56 F C 2.209 177.982 175.800 -0.045 0.000 1.113 56 F CA 0.902 58.901 58.000 -0.003 0.000 1.214 56 F CB -0.609 38.365 39.000 -0.042 0.000 0.978 56 F HN -0.113 nan 8.300 nan 0.000 0.474 57 L N 0.507 121.680 121.223 -0.083 0.000 2.012 57 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 57 L C 2.322 179.024 176.870 -0.281 0.000 1.073 57 L CA 1.898 56.520 54.840 -0.363 0.000 0.748 57 L CB -0.909 40.968 42.059 -0.302 0.000 0.891 57 L HN 0.263 nan 8.230 nan 0.000 0.431 58 I N -0.894 119.599 120.570 -0.129 0.000 2.151 58 I HA -0.387 3.783 4.170 -0.000 0.000 0.243 58 I C 2.558 178.603 176.117 -0.121 0.000 1.080 58 I CA 1.678 62.921 61.300 -0.095 0.000 1.339 58 I CB -0.339 37.643 38.000 -0.030 0.000 1.039 58 I HN 0.440 nan 8.210 nan 0.000 0.409 59 Q N -0.007 119.722 119.800 -0.118 0.000 2.079 59 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 59 Q C 2.396 178.273 176.000 -0.205 0.000 0.974 59 Q CA 1.138 56.871 55.803 -0.117 0.000 0.840 59 Q CB 0.032 28.774 28.738 0.007 0.000 0.898 59 Q HN 0.429 nan 8.270 nan 0.000 0.430 60 I N 0.800 121.139 120.570 -0.385 0.000 2.118 60 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 60 I C 2.225 178.211 176.117 -0.218 0.000 1.070 60 I CA 1.754 62.730 61.300 -0.540 0.000 1.327 60 I CB -0.807 36.695 38.000 -0.830 0.000 1.034 60 I HN 0.375 nan 8.210 nan 0.000 0.405 61 M N -0.300 119.170 119.600 -0.217 0.000 2.394 61 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 61 M C 2.058 178.308 176.300 -0.082 0.000 1.073 61 M CA 1.264 56.483 55.300 -0.135 0.000 1.111 61 M CB -0.339 32.169 32.600 -0.153 0.000 1.401 61 M HN 0.203 nan 8.290 nan 0.000 0.448 62 A N 0.002 122.772 122.820 -0.084 0.000 2.208 62 A HA 0.340 4.660 4.320 -0.000 0.000 0.209 62 A C 1.597 179.156 177.584 -0.042 0.000 1.161 62 A CA 0.810 52.809 52.037 -0.063 0.000 0.782 62 A CB -0.661 18.296 19.000 -0.070 0.000 0.816 62 A HN 0.606 nan 8.150 nan 0.000 0.477 63 G N 0.282 109.082 108.800 0.001 0.000 2.225 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G C -0.284 174.623 174.900 0.012 0.000 1.060 63 G CA 0.211 45.353 45.100 0.072 0.000 0.833 63 G HN 0.530 nan 8.290 nan 0.000 0.498 64 E N 0.472 120.621 120.200 -0.084 0.000 2.398 64 E HA 0.253 4.603 4.350 -0.000 0.000 0.263 64 E C 0.532 176.950 176.600 -0.304 0.000 1.046 64 E CA 0.056 56.301 56.400 -0.259 0.000 0.908 64 E CB 0.770 30.193 29.700 -0.462 0.000 0.963 64 E HN 0.449 nan 8.360 nan 0.000 0.431 65 E N 1.090 121.110 120.200 -0.300 0.000 2.277 65 E HA 0.198 4.548 4.350 -0.000 0.000 0.274 65 E C 0.050 176.396 176.600 -0.422 0.000 1.022 65 E CA -0.383 55.899 56.400 -0.196 0.000 0.853 65 E CB 0.441 30.101 29.700 -0.068 0.000 1.086 65 E HN 0.383 nan 8.360 nan 0.000 0.397 66 F N 0.358 120.396 119.950 0.146 0.000 2.654 66 F HA 0.320 4.847 4.527 -0.000 0.000 0.303 66 F C 1.290 177.150 175.800 0.099 0.000 1.099 66 F CA 0.348 58.421 58.000 0.123 0.000 1.270 66 F CB 0.556 39.651 39.000 0.159 0.000 1.024 66 F HN 0.707 nan 8.300 nan 0.000 0.548 67 G N 0.353 109.264 108.800 0.184 0.000 2.451 67 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.208 67 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.208 67 G C -1.297 173.685 174.900 0.137 0.000 1.248 67 G CA -0.662 44.519 45.100 0.135 0.000 0.989 67 G HN 0.072 nan 8.290 nan 0.000 0.559 68 D N 0.940 121.408 120.400 0.113 0.000 2.468 68 D HA 0.472 5.112 4.640 -0.000 0.000 0.218 68 D C 0.538 176.908 176.300 0.116 0.000 1.155 68 D CA -0.077 53.982 54.000 0.097 0.000 0.924 68 D CB 0.577 41.418 40.800 0.069 0.000 1.029 68 D HN 0.450 nan 8.370 nan 0.000 0.515 69 V N 4.140 124.141 119.914 0.145 0.000 2.461 69 V HA 0.105 4.225 4.120 -0.000 0.000 0.275 69 V C 1.578 177.741 176.094 0.116 0.000 1.047 69 V CA -0.220 62.174 62.300 0.157 0.000 0.955 69 V CB 1.506 33.466 31.823 0.228 0.000 0.988 69 V HN 0.524 nan 8.190 nan 0.000 0.471 70 E N 3.575 123.835 120.200 0.101 0.000 2.216 70 E HA 0.399 4.749 4.350 -0.000 0.000 0.192 70 E C 0.523 177.159 176.600 0.059 0.000 0.973 70 E CA 0.846 57.292 56.400 0.077 0.000 0.851 70 E CB 0.520 30.266 29.700 0.077 0.000 0.804 70 E HN 0.884 nan 8.360 nan 0.000 0.477 71 A N 0.132 122.989 122.820 0.062 0.000 2.599 71 A HA 0.506 4.826 4.320 -0.000 0.000 0.294 71 A C -1.559 176.028 177.584 0.006 0.000 1.055 71 A CA -0.744 51.279 52.037 -0.023 0.000 0.683 71 A CB 0.905 19.806 19.000 -0.165 0.000 1.278 71 A HN 0.151 nan 8.150 nan 0.000 0.412 72 I N 1.259 121.818 120.570 -0.018 0.000 2.389 72 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 72 I C -1.299 174.740 176.117 -0.131 0.000 0.999 72 I CA -0.263 61.070 61.300 0.055 0.000 1.129 72 I CB 1.408 39.558 38.000 0.250 0.000 1.288 72 I HN 0.547 nan 8.210 nan 0.000 0.444 73 F N 4.606 124.596 119.950 0.068 0.000 2.375 73 F HA 0.196 4.722 4.527 -0.000 0.000 0.362 73 F C 0.619 176.462 175.800 0.072 0.000 1.129 73 F CA -0.477 57.548 58.000 0.042 0.000 1.154 73 F CB 0.211 39.232 39.000 0.035 0.000 1.205 73 F HN 0.448 nan 8.300 nan 0.000 0.513 74 H N 3.865 122.953 119.070 0.029 0.000 2.821 74 H HA 0.258 4.814 4.556 -0.000 0.000 0.262 74 H C 0.453 175.831 175.328 0.083 0.000 1.402 74 H CA -0.492 55.580 56.048 0.040 0.000 1.293 74 H CB 0.238 29.994 29.762 -0.010 0.000 1.533 74 H HN 0.516 nan 8.280 nan 0.000 0.528 75 E N 2.354 122.546 120.200 -0.013 0.000 2.452 75 E HA 0.126 4.476 4.350 -0.000 0.000 0.197 75 E C 1.026 177.544 176.600 -0.137 0.000 1.022 75 E CA 0.257 56.628 56.400 -0.048 0.000 0.890 75 E CB 0.354 30.064 29.700 0.018 0.000 0.918 75 E HN 0.679 nan 8.360 nan 0.000 0.496 76 G N 1.396 110.091 108.800 -0.174 0.000 2.313 76 G HA2 0.391 4.351 3.960 -0.000 0.000 0.250 76 G HA3 0.391 4.351 3.960 -0.000 0.000 0.250 76 G C -0.244 174.511 174.900 -0.242 0.000 1.281 76 G CA 0.587 45.597 45.100 -0.150 0.000 0.917 76 G HN 0.210 nan 8.290 nan 0.000 0.501 77 A N 1.198 123.942 122.820 -0.126 0.000 2.569 77 A HA 0.458 4.778 4.320 -0.000 0.000 0.292 77 A C -0.391 177.204 177.584 0.018 0.000 1.032 77 A CA -0.384 51.605 52.037 -0.079 0.000 0.669 77 A CB 0.497 19.486 19.000 -0.018 0.000 1.290 77 A HN 1.726 nan 8.150 nan 0.000 0.422 78 C N 2.516 121.843 119.300 0.044 0.000 2.540 78 C HA 0.535 4.995 4.460 -0.000 0.000 0.377 78 C C 1.542 176.630 174.990 0.164 0.000 1.274 78 C CA 0.437 59.537 59.018 0.138 0.000 1.718 78 C CB -1.114 26.753 27.740 0.212 0.000 2.391 78 C HN 1.429 nan 8.230 nan 0.000 0.565 79 S N 3.407 119.139 115.700 0.052 0.000 2.557 79 S HA 0.109 4.579 4.470 -0.000 0.000 0.223 79 S C 0.563 174.919 174.600 -0.407 0.000 0.969 79 S CA 0.021 58.147 58.200 -0.122 0.000 0.927 79 S CB -0.115 63.061 63.200 -0.041 0.000 0.806 79 S HN 0.867 nan 8.310 nan 0.000 0.489 80 S N 2.517 118.076 115.700 -0.235 0.000 2.474 80 S HA 0.284 4.754 4.470 -0.000 0.000 0.276 80 S C 1.330 175.716 174.600 -0.356 0.000 1.227 80 S CA -0.011 58.047 58.200 -0.237 0.000 1.050 80 S CB 0.702 63.854 63.200 -0.081 0.000 0.939 80 S HN 0.537 nan 8.310 nan 0.000 0.490 81 T N 0.950 115.270 114.554 -0.389 0.000 3.118 81 T HA -0.036 4.314 4.350 -0.000 0.000 0.260 81 T C 1.336 175.907 174.700 -0.215 0.000 1.139 81 T CA 1.024 62.946 62.100 -0.298 0.000 1.085 81 T CB -0.572 68.194 68.868 -0.171 0.000 0.934 81 T HN 0.704 nan 8.240 nan 0.000 0.518 82 T N -1.700 112.762 114.554 -0.153 0.000 3.092 82 T HA 0.286 4.636 4.350 -0.000 0.000 0.258 82 T C 0.218 174.848 174.700 -0.117 0.000 1.031 82 T CA -0.489 61.569 62.100 -0.069 0.000 0.925 82 T CB 0.010 68.934 68.868 0.092 0.000 1.036 82 T HN 0.286 nan 8.240 nan 0.000 0.544 83 E N 0.771 120.851 120.200 -0.199 0.000 2.257 83 E HA 0.249 4.599 4.350 -0.000 0.000 0.278 83 E C -0.742 175.716 176.600 -0.237 0.000 1.049 83 E CA -0.633 55.716 56.400 -0.085 0.000 0.876 83 E CB 0.172 29.887 29.700 0.024 0.000 1.035 83 E HN 0.563 nan 8.360 nan 0.000 0.419 84 W N 2.421 123.792 121.300 0.118 0.000 3.005 84 W HA 0.170 4.830 4.660 -0.000 0.000 0.374 84 W C 0.085 176.671 176.519 0.111 0.000 1.076 84 W CA -0.560 56.851 57.345 0.109 0.000 1.794 84 W CB 0.804 30.312 29.460 0.079 0.000 1.113 84 W HN 0.448 nan 8.180 nan 0.000 0.584 85 D N 0.406 120.972 120.400 0.276 0.000 2.383 85 D HA 0.063 4.703 4.640 -0.000 0.000 0.245 85 D C 1.491 177.934 176.300 0.239 0.000 1.263 85 D CA 0.493 54.638 54.000 0.241 0.000 0.936 85 D CB 1.082 42.008 40.800 0.211 0.000 1.053 85 D HN 0.210 nan 8.370 nan 0.000 0.507 86 G N 4.027 112.956 108.800 0.215 0.000 2.422 86 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 86 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 86 G C 1.419 176.408 174.900 0.149 0.000 1.140 86 G CA 0.527 45.733 45.100 0.175 0.000 0.775 86 G HN 0.499 nan 8.290 nan 0.000 0.545 87 K N -0.560 119.934 120.400 0.156 0.000 2.009 87 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 87 K C 2.176 178.871 176.600 0.159 0.000 1.049 87 K CA 1.487 57.859 56.287 0.142 0.000 0.929 87 K CB -0.422 32.160 32.500 0.137 0.000 0.714 87 K HN 0.324 nan 8.250 nan 0.000 0.440 88 Y N 0.945 121.296 120.300 0.086 0.000 2.145 88 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 88 Y C 2.318 178.270 175.900 0.087 0.000 1.145 88 Y CA 2.161 60.310 58.100 0.082 0.000 1.148 88 Y CB -0.392 38.113 38.460 0.075 0.000 0.981 88 Y HN 0.115 nan 8.280 nan 0.000 0.507 89 M N -0.288 119.311 119.600 -0.002 0.000 2.080 89 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 89 M C 1.880 178.129 176.300 -0.084 0.000 1.068 89 M CA 1.980 57.228 55.300 -0.086 0.000 1.109 89 M CB -0.386 32.248 32.600 0.057 0.000 1.342 89 M HN 0.288 nan 8.290 nan 0.000 0.405 90 M N -0.403 119.203 119.600 0.011 0.000 2.229 90 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 90 M C 1.740 178.082 176.300 0.069 0.000 1.063 90 M CA 1.413 56.752 55.300 0.063 0.000 1.114 90 M CB -1.583 31.066 32.600 0.083 0.000 1.387 90 M HN 0.273 nan 8.290 nan 0.000 0.420 91 D N 0.199 120.603 120.400 0.007 0.000 2.084 91 D HA -0.132 4.507 4.640 -0.000 0.000 0.196 91 D C 1.739 178.027 176.300 -0.021 0.000 0.985 91 D CA 1.286 55.292 54.000 0.009 0.000 0.826 91 D CB -0.284 40.535 40.800 0.030 0.000 0.978 91 D HN 0.403 nan 8.370 nan 0.000 0.456 92 N N -0.186 118.392 118.700 -0.204 0.000 2.300 92 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 92 N C 1.318 176.719 175.510 -0.182 0.000 1.016 92 N CA 0.911 53.804 53.050 -0.262 0.000 0.876 92 N CB 0.296 38.323 38.487 -0.767 0.000 0.979 92 N HN -0.024 nan 8.380 nan 0.000 0.432 93 N N -0.933 117.674 118.700 -0.155 0.000 2.324 93 N HA -0.036 4.703 4.740 -0.000 0.000 0.192 93 N C 1.175 176.630 175.510 -0.093 0.000 1.046 93 N CA 0.755 53.740 53.050 -0.107 0.000 0.898 93 N CB -0.889 37.539 38.487 -0.097 0.000 1.079 93 N HN 0.212 nan 8.380 nan 0.000 0.456 94 Y N 1.671 121.867 120.300 -0.174 0.000 2.092 94 Y HA -0.138 4.412 4.550 -0.000 0.000 0.282 94 Y C 2.603 178.384 175.900 -0.198 0.000 1.126 94 Y CA 1.829 59.814 58.100 -0.193 0.000 1.111 94 Y CB -0.538 37.851 38.460 -0.118 0.000 0.987 94 Y HN -0.003 nan 8.280 nan 0.000 0.489 95 Q N -0.415 119.308 119.800 -0.128 0.000 2.061 95 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 95 Q C 2.213 178.079 176.000 -0.223 0.000 0.984 95 Q CA 2.315 57.988 55.803 -0.217 0.000 0.846 95 Q CB -1.103 27.611 28.738 -0.041 0.000 0.902 95 Q HN 0.717 nan 8.270 nan 0.000 0.421 96 Y N -0.104 120.059 120.300 -0.228 0.000 2.097 96 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 96 Y C 2.428 178.150 175.900 -0.297 0.000 1.152 96 Y CA 2.100 60.084 58.100 -0.193 0.000 1.136 96 Y CB -0.294 38.107 38.460 -0.098 0.000 0.975 96 Y HN 0.127 nan 8.280 nan 0.000 0.498 97 S N 0.071 115.671 115.700 -0.166 0.000 2.370 97 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 97 S C 1.880 176.154 174.600 -0.543 0.000 1.033 97 S CA 1.535 59.421 58.200 -0.523 0.000 1.011 97 S CB -0.278 62.107 63.200 -1.358 0.000 0.852 97 S HN 0.402 nan 8.310 nan 0.000 0.457 98 K N 0.552 120.654 120.400 -0.497 0.000 2.063 98 K HA -0.137 4.182 4.320 -0.000 0.000 0.208 98 K C 2.238 178.751 176.600 -0.145 0.000 1.048 98 K CA 1.303 57.421 56.287 -0.282 0.000 0.928 98 K CB -0.168 32.004 32.500 -0.547 0.000 0.713 98 K HN 0.184 nan 8.250 nan 0.000 0.442 99 E N 0.874 120.933 120.200 -0.235 0.000 2.047 99 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 99 E C 1.824 178.297 176.600 -0.212 0.000 0.987 99 E CA 0.798 57.072 56.400 -0.210 0.000 0.799 99 E CB -0.104 29.392 29.700 -0.340 0.000 0.752 99 E HN 0.022 nan 8.360 nan 0.000 0.449 100 L N 0.094 121.128 121.223 -0.315 0.000 2.012 100 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 100 L C 2.304 178.916 176.870 -0.430 0.000 1.073 100 L CA 1.412 56.075 54.840 -0.296 0.000 0.748 100 L CB -1.008 40.904 42.059 -0.245 0.000 0.891 100 L HN 0.284 nan 8.230 nan 0.000 0.431 101 L N -1.103 119.691 121.223 -0.716 0.000 2.013 101 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 101 L C 2.615 179.185 176.870 -0.501 0.000 1.073 101 L CA 1.942 56.214 54.840 -0.946 0.000 0.753 101 L CB -0.950 40.746 42.059 -0.606 0.000 0.890 101 L HN 0.391 nan 8.230 nan 0.000 0.432 102 H N -1.968 116.975 119.070 -0.211 0.000 2.353 102 H HA -0.208 4.348 4.556 -0.000 0.000 0.300 102 H C 2.121 177.394 175.328 -0.092 0.000 1.090 102 H CA 2.128 58.105 56.048 -0.117 0.000 1.327 102 H CB -0.507 29.205 29.762 -0.084 0.000 1.383 102 H HN 0.535 nan 8.280 nan 0.000 0.508 103 Y N 1.009 121.260 120.300 -0.083 0.000 2.128 103 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 103 Y C 2.770 178.631 175.900 -0.067 0.000 1.154 103 Y CA 1.628 59.680 58.100 -0.080 0.000 1.149 103 Y CB -0.627 37.767 38.460 -0.109 0.000 0.976 103 Y HN 0.128 nan 8.280 nan 0.000 0.505 104 C N -0.597 118.727 119.300 0.040 0.000 2.453 104 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 104 C C 2.650 177.592 174.990 -0.080 0.000 1.262 104 C CA 0.740 59.759 59.018 0.002 0.000 1.718 104 C CB -1.504 26.251 27.740 0.025 0.000 2.031 104 C HN 0.601 nan 8.230 nan 0.000 0.480 105 L N 1.067 122.218 121.223 -0.119 0.000 2.042 105 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 105 L C 2.479 179.297 176.870 -0.086 0.000 1.076 105 L CA 1.844 56.623 54.840 -0.102 0.000 0.749 105 L CB -1.026 40.953 42.059 -0.134 0.000 0.893 105 L HN 0.430 nan 8.230 nan 0.000 0.432 106 E N -0.944 119.192 120.200 -0.107 0.000 2.204 106 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 106 E C 1.723 178.238 176.600 -0.142 0.000 0.989 106 E CA 0.700 57.030 56.400 -0.117 0.000 0.824 106 E CB 0.148 29.765 29.700 -0.139 0.000 0.756 106 E HN 0.396 nan 8.360 nan 0.000 0.477 107 R N 0.041 120.432 120.500 -0.181 0.000 2.432 107 R HA 0.121 4.461 4.340 -0.000 0.000 0.260 107 R C -0.352 175.903 176.300 -0.075 0.000 0.935 107 R CA 0.106 56.114 56.100 -0.154 0.000 1.080 107 R CB 0.473 30.630 30.300 -0.239 0.000 1.155 107 R HN 0.107 nan 8.270 nan 0.000 0.531 108 E N 0.759 120.924 120.200 -0.058 0.000 2.360 108 E HA -0.231 4.119 4.350 -0.000 0.000 0.238 108 E C -0.754 175.850 176.600 0.006 0.000 1.186 108 E CA 0.483 56.870 56.400 -0.022 0.000 0.719 108 E CB -1.314 28.375 29.700 -0.019 0.000 1.236 108 E HN 0.431 nan 8.360 nan 0.000 0.386 109 I N 1.046 121.629 120.570 0.022 0.000 2.325 109 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 109 I C -1.978 174.197 176.117 0.097 0.000 1.019 109 I CA -2.216 59.125 61.300 0.069 0.000 1.302 109 I CB 0.645 38.715 38.000 0.117 0.000 1.401 109 I HN -0.222 nan 8.210 nan 0.000 0.485 110 P HA -0.089 nan 4.420 nan 0.000 0.261 110 P C -0.923 176.449 177.300 0.121 0.000 1.173 110 P CA 0.390 63.534 63.100 0.073 0.000 0.760 110 P CB 0.125 31.830 31.700 0.009 0.000 0.783 111 F N 5.586 125.528 119.950 -0.014 0.000 2.460 111 F HA 0.499 5.026 4.527 -0.000 0.000 0.341 111 F C -1.455 174.372 175.800 0.045 0.000 1.130 111 F CA -0.899 57.119 58.000 0.030 0.000 0.962 111 F CB 0.761 39.816 39.000 0.090 0.000 1.171 111 F HN 0.000 nan 8.300 nan 0.000 0.436 112 L N 8.518 129.472 121.223 -0.447 0.000 2.343 112 L HA 0.450 4.790 4.340 -0.000 0.000 0.278 112 L C -0.965 175.696 176.870 -0.350 0.000 0.996 112 L CA -0.753 53.863 54.840 -0.374 0.000 0.831 112 L CB 1.179 43.098 42.059 -0.233 0.000 1.232 112 L HN 0.614 nan 8.230 nan 0.000 0.413 113 Y N 1.637 121.672 120.300 -0.441 0.000 2.633 113 Y HA 0.951 5.501 4.550 -0.000 0.000 0.339 113 Y C -0.440 175.369 175.900 -0.152 0.000 1.045 113 Y CA -1.753 56.162 58.100 -0.308 0.000 1.098 113 Y CB 1.530 39.799 38.460 -0.318 0.000 1.296 113 Y HN 0.532 nan 8.280 nan 0.000 0.494 114 A N 2.049 124.905 122.820 0.060 0.000 2.252 114 A HA 0.578 4.898 4.320 -0.000 0.000 0.309 114 A C 0.086 177.690 177.584 0.032 0.000 1.285 114 A CA -0.135 51.854 52.037 -0.080 0.000 0.900 114 A CB 0.369 19.448 19.000 0.132 0.000 1.157 114 A HN 0.870 nan 8.150 nan 0.000 0.536 115 S N 1.767 117.350 115.700 -0.195 0.000 2.521 115 S HA 0.803 5.273 4.470 -0.000 0.000 0.278 115 S C 0.276 174.828 174.600 -0.080 0.000 1.140 115 S CA 0.233 58.405 58.200 -0.047 0.000 1.028 115 S CB 0.977 64.125 63.200 -0.086 0.000 1.203 115 S HN 1.578 nan 8.310 nan 0.000 0.491 116 S N -1.372 114.280 115.700 -0.080 0.000 2.542 116 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 116 S C 0.106 174.621 174.600 -0.142 0.000 1.148 116 S CA 0.014 58.196 58.200 -0.029 0.000 0.886 116 S CB 0.917 64.196 63.200 0.131 0.000 1.109 116 S HN 1.104 nan 8.310 nan 0.000 0.458 117 A N 3.039 125.713 122.820 -0.243 0.000 2.172 117 A HA 0.318 4.638 4.320 -0.000 0.000 0.216 117 A C 2.085 179.628 177.584 -0.069 0.000 1.154 117 A CA 1.537 53.355 52.037 -0.366 0.000 0.701 117 A CB -0.958 17.314 19.000 -1.213 0.000 0.789 117 A HN 1.407 nan 8.150 nan 0.000 0.465 118 A N 0.142 122.958 122.820 -0.007 0.000 2.076 118 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 118 A C 2.326 179.925 177.584 0.026 0.000 1.160 118 A CA 2.168 54.256 52.037 0.085 0.000 0.653 118 A CB -1.297 17.845 19.000 0.236 0.000 0.801 118 A HN 0.780 nan 8.150 nan 0.000 0.455 119 T N -3.486 111.012 114.554 -0.093 0.000 2.881 119 T HA -0.208 4.142 4.350 -0.000 0.000 0.270 119 T C 1.630 176.216 174.700 -0.191 0.000 1.068 119 T CA 1.554 63.559 62.100 -0.159 0.000 1.131 119 T CB -0.676 68.067 68.868 -0.208 0.000 0.871 119 T HN 0.581 nan 8.240 nan 0.000 0.479 120 Y N 2.023 122.344 120.300 0.034 0.000 2.337 120 Y HA 0.293 4.843 4.550 -0.000 0.000 0.293 120 Y C 2.074 177.979 175.900 0.009 0.000 1.123 120 Y CA 0.134 58.254 58.100 0.033 0.000 1.201 120 Y CB -0.600 37.934 38.460 0.124 0.000 1.011 120 Y HN 0.403 nan 8.280 nan 0.000 0.545 121 G N 0.903 109.811 108.800 0.181 0.000 2.370 121 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.293 121 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.293 121 G C 0.512 175.487 174.900 0.125 0.000 0.992 121 G CA 0.482 45.655 45.100 0.122 0.000 1.247 121 G HN 1.075 nan 8.290 nan 0.000 0.505 122 G N -0.509 108.395 108.800 0.174 0.000 3.038 122 G HA2 0.266 4.226 3.960 -0.000 0.000 0.241 122 G HA3 0.266 4.226 3.960 -0.000 0.000 0.241 122 G C 0.019 174.988 174.900 0.115 0.000 0.968 122 G CA 0.834 46.030 45.100 0.160 0.000 0.949 122 G HN 2.429 nan 8.290 nan 0.000 0.394 123 R N -0.838 119.744 120.500 0.138 0.000 2.728 123 R HA 0.785 5.125 4.340 -0.000 0.000 0.274 123 R C 0.549 176.938 176.300 0.149 0.000 1.030 123 R CA -0.299 55.812 56.100 0.018 0.000 0.876 123 R CB 0.465 30.651 30.300 -0.189 0.000 1.259 123 R HN 0.715 nan 8.270 nan 0.000 0.468 124 T N -2.601 111.984 114.554 0.051 0.000 3.044 124 T HA 0.259 4.609 4.350 -0.000 0.000 0.260 124 T C 0.299 175.030 174.700 0.051 0.000 1.019 124 T CA 0.455 62.560 62.100 0.008 0.000 0.921 124 T CB -0.216 68.558 68.868 -0.157 0.000 1.053 124 T HN 0.792 nan 8.240 nan 0.000 0.533 125 S N -0.249 115.518 115.700 0.111 0.000 2.683 125 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 125 S C -1.805 172.747 174.600 -0.080 0.000 1.165 125 S CA -0.582 57.732 58.200 0.190 0.000 0.840 125 S CB 0.454 63.694 63.200 0.065 0.000 1.169 125 S HN 0.041 nan 8.310 nan 0.000 0.490 126 D N -0.017 120.373 120.400 -0.018 0.000 2.737 126 D HA -0.127 4.513 4.640 -0.000 0.000 0.238 126 D C -1.087 174.919 176.300 -0.490 0.000 1.157 126 D CA 0.858 54.699 54.000 -0.266 0.000 0.694 126 D CB -1.715 38.907 40.800 -0.296 0.000 1.021 126 D HN 0.466 nan 8.370 nan 0.000 0.420 127 F N 0.574 120.301 119.950 -0.372 0.000 2.652 127 F HA 0.325 4.852 4.527 -0.000 0.000 0.352 127 F C 1.225 176.743 175.800 -0.470 0.000 1.259 127 F CA -0.242 57.318 58.000 -0.733 0.000 1.249 127 F CB -0.009 38.591 39.000 -0.668 0.000 1.628 127 F HN -0.002 nan 8.300 nan 0.000 0.654 128 I N 1.039 121.469 120.570 -0.233 0.000 2.493 128 I HA 0.243 4.413 4.170 -0.000 0.000 0.298 128 I C 0.065 176.372 176.117 0.317 0.000 0.998 128 I CA -1.018 60.249 61.300 -0.055 0.000 1.137 128 I CB 1.661 39.412 38.000 -0.415 0.000 1.310 128 I HN 0.164 nan 8.210 nan 0.000 0.445 129 E N 3.947 124.311 120.200 0.274 0.000 1.999 129 E HA 0.196 4.546 4.350 -0.000 0.000 0.296 129 E C -0.517 176.187 176.600 0.173 0.000 1.187 129 E CA -0.042 56.490 56.400 0.220 0.000 1.229 129 E CB 0.061 29.804 29.700 0.072 0.000 1.131 129 E HN 0.412 nan 8.360 nan 0.000 0.478 130 S N 0.522 116.397 115.700 0.291 0.000 2.537 130 S HA 0.243 4.713 4.470 -0.000 0.000 0.271 130 S C 0.513 175.255 174.600 0.236 0.000 1.148 130 S CA -0.889 57.461 58.200 0.250 0.000 0.868 130 S CB 1.207 64.593 63.200 0.310 0.000 1.115 130 S HN 0.330 nan 8.310 nan 0.000 0.461 131 R N 1.690 122.265 120.500 0.126 0.000 2.117 131 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 131 R C 1.052 177.372 176.300 0.033 0.000 1.143 131 R CA 2.479 58.661 56.100 0.138 0.000 0.968 131 R CB -0.705 29.667 30.300 0.120 0.000 0.863 131 R HN 0.814 nan 8.270 nan 0.000 0.444 132 E N -0.888 119.232 120.200 -0.133 0.000 2.209 132 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 132 E C 1.303 177.678 176.600 -0.375 0.000 0.993 132 E CA 1.536 57.726 56.400 -0.351 0.000 0.819 132 E CB -0.270 29.038 29.700 -0.653 0.000 0.745 132 E HN 0.554 nan 8.360 nan 0.000 0.477 133 Y N 0.314 120.655 120.300 0.068 0.000 2.457 133 Y HA 0.238 4.788 4.550 -0.000 0.000 0.263 133 Y C 0.046 176.007 175.900 0.102 0.000 1.164 133 Y CA -0.216 57.935 58.100 0.085 0.000 1.274 133 Y CB 0.362 38.914 38.460 0.155 0.000 1.097 133 Y HN -0.116 nan 8.280 nan 0.000 0.523 134 E N 1.498 121.763 120.200 0.108 0.000 2.166 134 E HA 0.396 4.746 4.350 -0.000 0.000 0.275 134 E C -0.405 176.058 176.600 -0.228 0.000 0.941 134 E CA -0.700 55.670 56.400 -0.050 0.000 0.784 134 E CB 1.448 31.138 29.700 -0.017 0.000 1.115 134 E HN -0.025 nan 8.360 nan 0.000 0.399 135 K N 3.512 123.781 120.400 -0.218 0.000 3.009 135 K HA 0.147 4.467 4.320 -0.000 0.000 0.228 135 K C -2.803 173.731 176.600 -0.111 0.000 1.307 135 K CA -1.224 54.937 56.287 -0.211 0.000 0.882 135 K CB 0.630 33.066 32.500 -0.106 0.000 1.275 135 K HN 0.278 nan 8.250 nan 0.000 0.551 136 P HA -0.028 nan 4.420 nan 0.000 0.268 136 P C 0.268 177.604 177.300 0.059 0.000 1.208 136 P CA 0.009 63.108 63.100 -0.001 0.000 0.777 136 P CB 0.799 32.516 31.700 0.029 0.000 0.875 137 L N 0.460 121.751 121.223 0.113 0.000 2.640 137 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 137 L C 0.635 177.658 176.870 0.255 0.000 1.123 137 L CA 0.267 55.205 54.840 0.162 0.000 0.900 137 L CB -0.500 41.661 42.059 0.171 0.000 1.146 137 L HN 0.517 nan 8.230 nan 0.000 0.484 138 N N -3.690 115.139 118.700 0.215 0.000 2.708 138 N HA 0.088 4.828 4.740 -0.000 0.000 0.257 138 N C -0.042 175.488 175.510 0.033 0.000 1.373 138 N CA -0.738 52.411 53.050 0.165 0.000 0.843 138 N CB 1.384 39.856 38.487 -0.026 0.000 1.503 138 N HN -0.303 nan 8.380 nan 0.000 0.504 139 V N 0.195 120.001 119.914 -0.179 0.000 2.626 139 V HA -0.084 4.036 4.120 -0.000 0.000 0.252 139 V C 1.593 177.698 176.094 0.017 0.000 1.067 139 V CA 1.699 64.004 62.300 0.008 0.000 1.081 139 V CB -1.051 30.802 31.823 0.051 0.000 0.686 139 V HN 0.634 nan 8.190 nan 0.000 0.468 140 F N 1.940 121.780 119.950 -0.184 0.000 2.069 140 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 140 F C 2.150 177.946 175.800 -0.008 0.000 1.113 140 F CA 2.209 60.151 58.000 -0.096 0.000 1.214 140 F CB -1.127 37.796 39.000 -0.128 0.000 0.978 140 F HN 0.176 nan 8.300 nan 0.000 0.474 141 G N -1.211 107.514 108.800 -0.125 0.000 2.442 141 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 141 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 141 G C 1.590 176.441 174.900 -0.083 0.000 1.141 141 G CA 0.974 45.980 45.100 -0.156 0.000 0.763 141 G HN 0.529 nan 8.290 nan 0.000 0.554 142 Y N 2.726 122.976 120.300 -0.083 0.000 2.181 142 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 142 Y C 3.151 179.045 175.900 -0.010 0.000 1.146 142 Y CA 1.733 59.838 58.100 0.008 0.000 1.164 142 Y CB -0.368 38.101 38.460 0.016 0.000 0.982 142 Y HN 0.322 nan 8.280 nan 0.000 0.515 143 S N -0.565 115.054 115.700 -0.136 0.000 2.399 143 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 143 S C 1.923 176.420 174.600 -0.172 0.000 1.022 143 S CA 1.003 59.092 58.200 -0.184 0.000 0.983 143 S CB -0.270 62.859 63.200 -0.118 0.000 0.803 143 S HN 0.320 nan 8.310 nan 0.000 0.480 144 K N 0.731 120.974 120.400 -0.261 0.000 2.044 144 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 144 K C 1.786 178.359 176.600 -0.045 0.000 1.049 144 K CA 0.914 57.104 56.287 -0.161 0.000 0.945 144 K CB -0.869 31.446 32.500 -0.308 0.000 0.724 144 K HN 0.512 nan 8.250 nan 0.000 0.440 145 F N 2.242 122.052 119.950 -0.233 0.000 2.065 145 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 145 F C 2.071 177.744 175.800 -0.211 0.000 1.112 145 F CA 1.232 59.102 58.000 -0.218 0.000 1.212 145 F CB -0.565 38.300 39.000 -0.225 0.000 0.975 145 F HN -0.076 nan 8.300 nan 0.000 0.476 146 L N -0.532 120.352 121.223 -0.565 0.000 2.131 146 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 146 L C 2.185 178.986 176.870 -0.115 0.000 1.092 146 L CA 1.602 56.058 54.840 -0.640 0.000 0.759 146 L CB -1.211 40.324 42.059 -0.873 0.000 0.903 146 L HN 0.301 nan 8.230 nan 0.000 0.435 147 F N 0.275 120.198 119.950 -0.044 0.000 2.146 147 F HA -0.180 4.346 4.527 -0.000 0.000 0.298 147 F C 2.187 177.944 175.800 -0.071 0.000 1.096 147 F CA 1.621 59.638 58.000 0.028 0.000 1.275 147 F CB -0.387 38.566 39.000 -0.078 0.000 1.008 147 F HN 0.177 nan 8.300 nan 0.000 0.480 148 D N 0.286 120.575 120.400 -0.185 0.000 2.123 148 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 148 D C 2.190 178.297 176.300 -0.323 0.000 0.992 148 D CA 1.262 55.127 54.000 -0.225 0.000 0.833 148 D CB -0.342 40.381 40.800 -0.129 0.000 0.954 148 D HN 0.331 nan 8.370 nan 0.000 0.455 149 E N -0.186 119.757 120.200 -0.428 0.000 2.110 149 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 149 E C 2.059 178.511 176.600 -0.248 0.000 0.988 149 E CA 0.519 56.686 56.400 -0.389 0.000 0.804 149 E CB -0.386 28.976 29.700 -0.562 0.000 0.745 149 E HN 0.459 nan 8.360 nan 0.000 0.458 150 Y N 1.128 121.226 120.300 -0.335 0.000 2.163 150 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 150 Y C 2.348 178.004 175.900 -0.406 0.000 1.136 150 Y CA 1.185 59.104 58.100 -0.303 0.000 1.147 150 Y CB -0.255 38.047 38.460 -0.263 0.000 0.987 150 Y HN -0.200 nan 8.280 nan 0.000 0.509 151 V N 0.925 120.548 119.914 -0.484 0.000 2.332 151 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 151 V C 2.409 178.316 176.094 -0.311 0.000 1.055 151 V CA 2.311 64.345 62.300 -0.444 0.000 1.038 151 V CB -0.589 30.987 31.823 -0.411 0.000 0.651 151 V HN 0.378 nan 8.190 nan 0.000 0.450 152 R N -0.460 119.876 120.500 -0.273 0.000 2.105 152 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 152 R C 2.369 178.542 176.300 -0.212 0.000 1.135 152 R CA 1.716 57.693 56.100 -0.206 0.000 0.967 152 R CB -0.324 29.871 30.300 -0.174 0.000 0.861 152 R HN 0.627 nan 8.270 nan 0.000 0.442 153 Q N -0.120 119.512 119.800 -0.280 0.000 2.167 153 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 153 Q C 2.002 177.835 176.000 -0.277 0.000 0.970 153 Q CA 0.904 56.541 55.803 -0.278 0.000 0.855 153 Q CB 0.142 28.668 28.738 -0.354 0.000 0.911 153 Q HN 0.275 nan 8.270 nan 0.000 0.438 154 I N 0.224 120.590 120.570 -0.341 0.000 2.480 154 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 154 I C 2.145 178.156 176.117 -0.177 0.000 1.124 154 I CA 0.866 61.996 61.300 -0.283 0.000 1.444 154 I CB -0.822 36.970 38.000 -0.348 0.000 1.098 154 I HN 0.276 nan 8.210 nan 0.000 0.428 155 L N 1.155 122.283 121.223 -0.158 0.000 2.010 155 L HA -0.231 4.109 4.340 -0.000 0.000 0.219 155 L C -0.089 176.738 176.870 -0.071 0.000 1.077 155 L CA 2.170 56.951 54.840 -0.097 0.000 0.773 155 L CB -2.032 39.973 42.059 -0.089 0.000 0.892 155 L HN 0.186 nan 8.230 nan 0.000 0.436 156 P HA -0.178 nan 4.420 nan 0.000 0.219 156 P C 1.168 178.440 177.300 -0.047 0.000 1.146 156 P CA 1.233 64.302 63.100 -0.051 0.000 0.808 156 P CB 0.123 31.790 31.700 -0.055 0.000 0.779 157 E N -1.014 119.149 120.200 -0.062 0.000 2.452 157 E HA 0.241 4.591 4.350 -0.000 0.000 0.197 157 E C 0.528 177.099 176.600 -0.049 0.000 1.022 157 E CA -0.194 56.174 56.400 -0.054 0.000 0.890 157 E CB -0.531 29.131 29.700 -0.063 0.000 0.918 157 E HN 0.042 nan 8.360 nan 0.000 0.496 158 A N 0.992 123.780 122.820 -0.054 0.000 2.540 158 A HA 0.039 4.359 4.320 -0.000 0.000 0.239 158 A C 0.560 178.129 177.584 -0.025 0.000 1.061 158 A CA 0.076 52.086 52.037 -0.045 0.000 0.758 158 A CB 0.097 19.072 19.000 -0.042 0.000 0.991 158 A HN 0.188 nan 8.150 nan 0.000 0.502 159 N N 0.253 118.940 118.700 -0.023 0.000 2.235 159 N HA 0.103 4.843 4.740 -0.000 0.000 0.209 159 N C -0.421 175.087 175.510 -0.003 0.000 1.122 159 N CA 0.792 53.834 53.050 -0.013 0.000 0.845 159 N CB 0.279 38.755 38.487 -0.018 0.000 1.004 159 N HN 0.757 nan 8.380 nan 0.000 0.499 160 S N -1.287 114.415 115.700 0.004 0.000 2.625 160 S HA 0.234 4.704 4.470 -0.000 0.000 0.271 160 S C -0.705 173.921 174.600 0.043 0.000 1.161 160 S CA -0.921 57.292 58.200 0.021 0.000 0.820 160 S CB 2.266 65.476 63.200 0.017 0.000 1.137 160 S HN 0.080 nan 8.310 nan 0.000 0.470 161 Q N 0.338 120.174 119.800 0.060 0.000 2.300 161 Q HA 0.380 4.720 4.340 -0.000 0.000 0.280 161 Q C -1.230 174.842 176.000 0.121 0.000 1.033 161 Q CA 0.335 56.189 55.803 0.085 0.000 0.903 161 Q CB 0.152 28.939 28.738 0.081 0.000 1.195 161 Q HN 0.648 nan 8.270 nan 0.000 0.386 162 I N 4.525 125.169 120.570 0.123 0.000 2.468 162 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 162 I C -1.157 175.006 176.117 0.078 0.000 1.039 162 I CA -0.875 60.534 61.300 0.182 0.000 1.074 162 I CB 2.020 40.127 38.000 0.178 0.000 1.228 162 I HN 0.341 nan 8.210 nan 0.000 0.436 163 V N 4.278 124.162 119.914 -0.050 0.000 2.638 163 V HA 0.740 4.860 4.120 -0.000 0.000 0.306 163 V C 0.142 175.710 176.094 -0.877 0.000 1.052 163 V CA -0.567 61.493 62.300 -0.400 0.000 0.885 163 V CB 2.070 33.538 31.823 -0.591 0.000 0.999 163 V HN 0.857 nan 8.190 nan 0.000 0.424 164 G N 2.677 110.819 108.800 -1.096 0.000 2.478 164 G HA2 0.691 4.651 3.960 -0.000 0.000 0.317 164 G HA3 0.691 4.651 3.960 -0.000 0.000 0.317 164 G C -1.207 173.004 174.900 -1.148 0.000 1.259 164 G CA -0.401 43.689 45.100 -1.683 0.000 0.933 164 G HN 0.448 nan 8.290 nan 0.000 0.478 165 F N 1.343 120.849 119.950 -0.740 0.000 2.391 165 F HA 0.405 4.932 4.527 -0.000 0.000 0.359 165 F C 1.139 176.511 175.800 -0.712 0.000 1.122 165 F CA -0.778 56.847 58.000 -0.626 0.000 1.120 165 F CB 1.860 40.462 39.000 -0.663 0.000 1.142 165 F HN 0.261 nan 8.300 nan 0.000 0.483 166 R N 4.966 125.372 120.500 -0.157 0.000 2.891 166 R HA 0.202 4.542 4.340 -0.000 0.000 0.248 166 R C -0.914 175.423 176.300 0.061 0.000 1.439 166 R CA -0.308 55.730 56.100 -0.103 0.000 1.288 166 R CB -0.175 30.138 30.300 0.022 0.000 1.212 166 R HN 0.606 nan 8.270 nan 0.000 0.605 167 Y N 2.393 122.761 120.300 0.114 0.000 2.511 167 Y HA -0.070 4.480 4.550 -0.000 0.000 0.332 167 Y C 0.828 176.775 175.900 0.078 0.000 1.177 167 Y CA -0.390 57.789 58.100 0.131 0.000 1.422 167 Y CB 0.508 39.001 38.460 0.056 0.000 1.271 167 Y HN 0.371 nan 8.280 nan 0.000 0.550 168 F N 0.535 120.565 119.950 0.135 0.000 2.558 168 F HA 0.139 4.666 4.527 -0.000 0.000 0.172 168 F C 0.550 176.355 175.800 0.007 0.000 0.933 168 F CA -0.653 57.356 58.000 0.015 0.000 0.974 168 F CB -0.028 38.898 39.000 -0.123 0.000 2.263 168 F HN 0.334 nan 8.300 nan 0.000 0.690 169 N N 0.310 119.088 118.700 0.129 0.000 2.602 169 N HA 0.280 5.020 4.740 -0.000 0.000 0.238 169 N C -1.315 174.339 175.510 0.239 0.000 1.084 169 N CA -0.072 53.028 53.050 0.084 0.000 0.952 169 N CB 0.704 39.088 38.487 -0.172 0.000 1.244 169 N HN 0.018 nan 8.380 nan 0.000 0.512 170 V N 3.129 123.162 119.914 0.199 0.000 2.649 170 V HA 0.322 4.442 4.120 -0.000 0.000 0.292 170 V C -0.198 176.101 176.094 0.343 0.000 1.055 170 V CA -0.244 62.146 62.300 0.150 0.000 1.023 170 V CB -0.279 31.495 31.823 -0.081 0.000 0.992 170 V HN 0.545 nan 8.190 nan 0.000 0.480 171 Y N 1.528 121.897 120.300 0.115 0.000 2.571 171 Y HA 0.949 5.498 4.550 -0.000 0.000 0.341 171 Y C -0.096 175.642 175.900 -0.270 0.000 1.076 171 Y CA -0.244 57.859 58.100 0.006 0.000 1.029 171 Y CB 1.839 40.339 38.460 0.068 0.000 1.308 171 Y HN 1.089 nan 8.280 nan 0.000 0.461 172 G N 0.809 109.144 108.800 -0.775 0.000 2.340 172 G HA2 0.252 4.211 3.960 -0.000 0.000 0.282 172 G HA3 0.252 4.211 3.960 -0.000 0.000 0.282 172 G C -3.490 170.698 174.900 -1.187 0.000 1.312 172 G CA -1.229 42.944 45.100 -1.545 0.000 0.942 172 G HN 0.528 nan 8.290 nan 0.000 0.495 173 P HA 0.378 nan 4.420 nan 0.000 0.264 173 P C 0.219 177.311 177.300 -0.347 0.000 1.183 173 P CA 0.654 63.244 63.100 -0.850 0.000 0.763 173 P CB 0.211 30.902 31.700 -1.681 0.000 0.807 174 R N 0.948 121.361 120.500 -0.146 0.000 3.415 174 R HA -0.124 4.216 4.340 -0.000 0.000 0.308 174 R C 0.238 176.572 176.300 0.057 0.000 1.126 174 R CA 0.708 56.847 56.100 0.064 0.000 0.797 174 R CB -2.333 28.003 30.300 0.060 0.000 1.462 174 R HN 0.673 nan 8.270 nan 0.000 0.454 175 E N -1.538 118.430 120.200 -0.386 0.000 2.630 175 E HA 0.166 4.516 4.350 -0.000 0.000 0.218 175 E C 1.466 177.468 176.600 -0.997 0.000 0.977 175 E CA 0.228 56.096 56.400 -0.886 0.000 1.038 175 E CB 0.698 29.432 29.700 -1.609 0.000 1.051 175 E HN 0.261 nan 8.360 nan 0.000 0.487 176 G N 2.221 110.627 108.800 -0.658 0.000 2.499 176 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.221 176 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.221 176 G C 1.489 176.170 174.900 -0.365 0.000 1.109 176 G CA 1.350 46.072 45.100 -0.630 0.000 0.749 176 G HN 0.582 nan 8.290 nan 0.000 0.568 177 H N -0.170 118.755 119.070 -0.241 0.000 2.548 177 H HA 0.223 4.779 4.556 -0.000 0.000 0.268 177 H C 1.627 176.879 175.328 -0.127 0.000 0.975 177 H CA 0.717 56.691 56.048 -0.123 0.000 1.195 177 H CB -0.094 29.622 29.762 -0.077 0.000 1.397 177 H HN 0.280 nan 8.280 nan 0.000 0.572 178 K N 1.223 121.159 120.400 -0.774 0.000 2.525 178 K HA 0.054 4.374 4.320 -0.000 0.000 0.192 178 K C 1.276 177.754 176.600 -0.204 0.000 1.029 178 K CA 0.347 56.337 56.287 -0.494 0.000 1.029 178 K CB 0.196 32.339 32.500 -0.594 0.000 0.814 178 K HN 0.484 nan 8.250 nan 0.000 0.503 179 G N 1.730 110.453 108.800 -0.129 0.000 2.685 179 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.329 179 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.329 179 G C 0.928 175.932 174.900 0.174 0.000 1.271 179 G CA 1.134 46.262 45.100 0.047 0.000 1.003 179 G HN 0.408 nan 8.290 nan 0.000 0.549 180 S N -0.386 115.406 115.700 0.152 0.000 2.561 180 S HA 0.183 4.653 4.470 -0.000 0.000 0.225 180 S C 1.932 176.637 174.600 0.175 0.000 0.977 180 S CA 1.750 60.060 58.200 0.183 0.000 0.926 180 S CB 0.049 63.289 63.200 0.066 0.000 0.769 180 S HN 0.432 nan 8.310 nan 0.000 0.533 181 M N 1.535 121.175 119.600 0.067 0.000 2.495 181 M HA 0.433 4.913 4.480 -0.000 0.000 0.237 181 M C 0.897 177.159 176.300 -0.064 0.000 1.131 181 M CA -0.299 55.002 55.300 0.003 0.000 1.032 181 M CB -0.920 31.640 32.600 -0.066 0.000 1.513 181 M HN 0.452 nan 8.290 nan 0.000 0.488 182 A N 1.205 123.955 122.820 -0.116 0.000 2.332 182 A HA 0.390 4.710 4.320 -0.000 0.000 0.258 182 A C 0.833 178.286 177.584 -0.219 0.000 1.087 182 A CA -0.279 51.533 52.037 -0.375 0.000 0.802 182 A CB 0.187 18.790 19.000 -0.662 0.000 1.042 182 A HN 0.509 nan 8.150 nan 0.000 0.489 183 S N 0.661 116.258 115.700 -0.171 0.000 2.566 183 S HA 0.108 4.578 4.470 -0.000 0.000 0.280 183 S C 1.083 175.749 174.600 0.109 0.000 1.343 183 S CA -0.029 58.209 58.200 0.063 0.000 1.036 183 S CB 0.477 63.776 63.200 0.165 0.000 0.866 183 S HN 0.856 nan 8.310 nan 0.000 0.526 184 V N 3.079 123.122 119.914 0.216 0.000 2.407 184 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 184 V C 2.976 179.127 176.094 0.095 0.000 1.055 184 V CA 2.205 64.637 62.300 0.219 0.000 1.049 184 V CB -1.968 30.018 31.823 0.271 0.000 0.662 184 V HN 1.042 nan 8.190 nan 0.000 0.455 185 A N 0.016 122.856 122.820 0.034 0.000 1.884 185 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 185 A C 2.126 179.711 177.584 0.003 0.000 1.197 185 A CA 2.445 54.485 52.037 0.005 0.000 0.637 185 A CB -0.898 18.161 19.000 0.099 0.000 0.827 185 A HN 0.527 nan 8.150 nan 0.000 0.450 186 F N 0.291 120.210 119.950 -0.052 0.000 2.091 186 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 186 F C 2.292 177.990 175.800 -0.169 0.000 1.103 186 F CA 2.516 60.418 58.000 -0.163 0.000 1.228 186 F CB -0.608 38.281 39.000 -0.185 0.000 0.984 186 F HN 0.462 nan 8.300 nan 0.000 0.477 187 H N -0.326 118.765 119.070 0.036 0.000 2.353 187 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 187 H C 2.308 177.528 175.328 -0.180 0.000 1.090 187 H CA 1.850 57.859 56.048 -0.066 0.000 1.327 187 H CB -0.306 29.461 29.762 0.009 0.000 1.383 187 H HN 0.272 nan 8.280 nan 0.000 0.508 188 L N 0.133 121.332 121.223 -0.039 0.000 2.046 188 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 188 L C 2.347 179.068 176.870 -0.248 0.000 1.077 188 L CA 1.463 56.224 54.840 -0.132 0.000 0.747 188 L CB -0.432 41.556 42.059 -0.119 0.000 0.896 188 L HN 0.348 nan 8.230 nan 0.000 0.432 189 N N -0.107 118.421 118.700 -0.287 0.000 2.120 189 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 189 N C 1.856 177.168 175.510 -0.330 0.000 1.024 189 N CA 2.191 55.049 53.050 -0.320 0.000 0.852 189 N CB -0.039 38.264 38.487 -0.306 0.000 1.003 189 N HN 0.388 nan 8.380 nan 0.000 0.424 190 T N -2.593 111.719 114.554 -0.404 0.000 2.896 190 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 190 T C 1.832 176.415 174.700 -0.194 0.000 1.050 190 T CA 0.911 62.814 62.100 -0.329 0.000 1.140 190 T CB -0.448 68.161 68.868 -0.432 0.000 0.877 190 T HN 0.232 nan 8.240 nan 0.000 0.457 191 Q N 0.611 120.306 119.800 -0.175 0.000 2.096 191 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 191 Q C 2.351 178.261 176.000 -0.150 0.000 0.982 191 Q CA 1.608 57.332 55.803 -0.132 0.000 0.850 191 Q CB -0.430 28.237 28.738 -0.118 0.000 0.901 191 Q HN 0.516 nan 8.270 nan 0.000 0.422 192 L N 0.322 121.409 121.223 -0.226 0.000 2.109 192 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 192 L C 1.735 178.520 176.870 -0.143 0.000 1.086 192 L CA 0.544 55.231 54.840 -0.255 0.000 0.760 192 L CB -0.265 41.460 42.059 -0.557 0.000 0.910 192 L HN 0.235 nan 8.230 nan 0.000 0.437 193 N N -0.002 118.630 118.700 -0.114 0.000 2.453 193 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 193 N C 1.115 176.599 175.510 -0.043 0.000 1.041 193 N CA 0.786 53.816 53.050 -0.032 0.000 0.900 193 N CB -0.260 38.210 38.487 -0.028 0.000 0.961 193 N HN 0.289 nan 8.380 nan 0.000 0.443 194 N N 0.004 118.666 118.700 -0.064 0.000 2.270 194 N HA 0.076 4.816 4.740 -0.000 0.000 0.198 194 N C 0.871 176.355 175.510 -0.042 0.000 1.117 194 N CA 0.360 53.381 53.050 -0.049 0.000 0.845 194 N CB 0.404 38.860 38.487 -0.052 0.000 0.980 194 N HN 0.242 nan 8.380 nan 0.000 0.486 195 G N 0.953 109.725 108.800 -0.046 0.000 2.180 195 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.263 195 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.263 195 G C 0.105 174.979 174.900 -0.044 0.000 0.989 195 G CA 0.552 45.629 45.100 -0.039 0.000 0.692 195 G HN 0.438 nan 8.290 nan 0.000 0.526 196 E N 0.358 120.525 120.200 -0.055 0.000 2.342 196 E HA 0.513 4.863 4.350 -0.000 0.000 0.257 196 E C 0.874 177.433 176.600 -0.069 0.000 1.150 196 E CA 0.053 56.420 56.400 -0.055 0.000 0.926 196 E CB 0.625 30.292 29.700 -0.055 0.000 1.074 196 E HN 0.466 nan 8.360 nan 0.000 0.449 197 S N 1.297 116.959 115.700 -0.063 0.000 2.545 197 S HA 0.289 4.759 4.470 -0.000 0.000 0.275 197 S C -2.333 172.211 174.600 -0.094 0.000 1.299 197 S CA -1.555 56.601 58.200 -0.074 0.000 1.048 197 S CB 0.730 63.893 63.200 -0.061 0.000 0.938 197 S HN 0.207 nan 8.310 nan 0.000 0.496 198 P HA 0.293 nan 4.420 nan 0.000 0.276 198 P C -1.067 176.150 177.300 -0.139 0.000 1.243 198 P CA -0.378 62.646 63.100 -0.128 0.000 0.768 198 P CB 0.376 31.993 31.700 -0.138 0.000 0.856 199 K N 3.083 123.407 120.400 -0.126 0.000 2.221 199 K HA 0.615 4.935 4.320 -0.000 0.000 0.258 199 K C -0.307 176.202 176.600 -0.152 0.000 0.944 199 K CA -0.659 55.548 56.287 -0.132 0.000 0.823 199 K CB 1.573 34.026 32.500 -0.078 0.000 1.113 199 K HN 0.417 nan 8.250 nan 0.000 0.431 200 L N 2.924 124.034 121.223 -0.188 0.000 2.370 200 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 200 L C -0.553 176.401 176.870 0.140 0.000 1.002 200 L CA -1.206 53.553 54.840 -0.134 0.000 0.818 200 L CB 0.999 42.965 42.059 -0.155 0.000 1.325 200 L HN 0.421 nan 8.230 nan 0.000 0.418 201 F N 0.817 120.788 119.950 0.035 0.000 2.553 201 F HA 0.029 4.556 4.527 -0.000 0.000 0.356 201 F C 0.983 176.967 175.800 0.306 0.000 1.142 201 F CA -0.501 57.571 58.000 0.120 0.000 1.322 201 F CB -0.059 38.989 39.000 0.080 0.000 1.126 201 F HN 0.445 nan 8.300 nan 0.000 0.599 202 E N 0.516 120.986 120.200 0.450 0.000 2.417 202 E HA 0.343 4.693 4.350 -0.000 0.000 0.261 202 E C 0.857 177.522 176.600 0.109 0.000 1.000 202 E CA 1.052 57.585 56.400 0.222 0.000 0.919 202 E CB 0.076 29.854 29.700 0.131 0.000 0.955 202 E HN 0.796 nan 8.360 nan 0.000 0.455 203 G N 2.918 111.618 108.800 -0.166 0.000 2.157 203 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.239 203 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.239 203 G C 0.952 175.352 174.900 -0.834 0.000 0.982 203 G CA 0.357 45.186 45.100 -0.452 0.000 0.650 203 G HN 0.533 nan 8.290 nan 0.000 0.527 204 S N 0.878 116.403 115.700 -0.291 0.000 2.507 204 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 204 S C 2.217 176.883 174.600 0.110 0.000 0.988 204 S CA 1.339 59.544 58.200 0.008 0.000 0.944 204 S CB -0.149 63.227 63.200 0.293 0.000 0.762 204 S HN 0.841 nan 8.310 nan 0.000 0.526 205 E N 2.523 122.721 120.200 -0.003 0.000 2.097 205 E HA -0.206 4.143 4.350 -0.000 0.000 0.196 205 E C 0.588 177.218 176.600 0.050 0.000 1.000 205 E CA 1.217 57.637 56.400 0.033 0.000 0.804 205 E CB -0.531 29.141 29.700 -0.047 0.000 0.740 205 E HN 0.471 nan 8.360 nan 0.000 0.454 206 N N 0.047 118.705 118.700 -0.070 0.000 2.270 206 N HA 0.101 4.841 4.740 -0.000 0.000 0.198 206 N C -0.691 174.999 175.510 0.299 0.000 1.117 206 N CA 0.099 53.178 53.050 0.050 0.000 0.845 206 N CB 0.164 38.639 38.487 -0.020 0.000 0.980 206 N HN 0.028 nan 8.380 nan 0.000 0.486 207 F N 1.515 121.698 119.950 0.389 0.000 2.415 207 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 207 F C 0.716 176.839 175.800 0.539 0.000 1.119 207 F CA -1.070 57.244 58.000 0.524 0.000 1.069 207 F CB 1.054 40.438 39.000 0.641 0.000 1.124 207 F HN -0.392 nan 8.300 nan 0.000 0.472 208 K N 4.141 124.874 120.400 0.555 0.000 2.422 208 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 208 K C -0.483 175.996 176.600 -0.201 0.000 0.933 208 K CA -1.141 55.253 56.287 0.177 0.000 0.798 208 K CB 3.227 35.809 32.500 0.137 0.000 1.238 208 K HN 0.443 nan 8.250 nan 0.000 0.428 209 R N 0.852 121.040 120.500 -0.519 0.000 2.837 209 R HA 0.218 4.558 4.340 -0.000 0.000 0.271 209 R C -1.042 174.752 176.300 -0.844 0.000 0.993 209 R CA -0.943 54.644 56.100 -0.854 0.000 0.931 209 R CB 1.278 30.784 30.300 -1.323 0.000 1.206 209 R HN 0.622 nan 8.270 nan 0.000 0.474 210 D N 1.995 121.999 120.400 -0.659 0.000 2.435 210 D HA 0.147 4.787 4.640 -0.000 0.000 0.230 210 D C -0.667 175.408 176.300 -0.375 0.000 1.215 210 D CA -0.135 53.574 54.000 -0.485 0.000 0.947 210 D CB -0.318 40.133 40.800 -0.583 0.000 1.048 210 D HN 0.185 nan 8.370 nan 0.000 0.512 211 F N 2.363 122.248 119.950 -0.108 0.000 2.445 211 F HA 0.200 4.727 4.527 -0.000 0.000 0.359 211 F C 0.759 176.681 175.800 0.204 0.000 1.101 211 F CA -0.507 57.520 58.000 0.045 0.000 1.177 211 F CB 1.233 40.177 39.000 -0.093 0.000 1.110 211 F HN -0.036 nan 8.300 nan 0.000 0.522 212 V N 5.994 126.150 119.914 0.403 0.000 2.604 212 V HA 0.386 4.506 4.120 -0.000 0.000 0.305 212 V C -1.281 174.778 176.094 -0.057 0.000 1.043 212 V CA -0.934 61.474 62.300 0.180 0.000 0.888 212 V CB 1.465 33.280 31.823 -0.012 0.000 0.995 212 V HN 0.578 nan 8.190 nan 0.000 0.429 213 Y N 4.714 124.828 120.300 -0.309 0.000 2.359 213 Y HA 0.254 4.804 4.550 -0.000 0.000 0.330 213 Y C 1.000 176.617 175.900 -0.470 0.000 1.143 213 Y CA 0.961 58.643 58.100 -0.696 0.000 1.318 213 Y CB 1.883 40.079 38.460 -0.439 0.000 1.234 213 Y HN 0.515 nan 8.280 nan 0.000 0.522 214 V N 6.203 125.389 119.914 -1.213 0.000 2.469 214 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 214 V C 1.899 177.554 176.094 -0.731 0.000 1.064 214 V CA 2.594 64.322 62.300 -0.953 0.000 1.066 214 V CB -1.044 30.158 31.823 -1.035 0.000 0.667 214 V HN 1.101 nan 8.190 nan 0.000 0.461 215 G N -0.763 107.588 108.800 -0.747 0.000 2.440 215 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 215 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 215 G C 1.260 176.080 174.900 -0.134 0.000 1.154 215 G CA 1.051 46.000 45.100 -0.251 0.000 0.767 215 G HN 0.571 nan 8.290 nan 0.000 0.552 216 D N 0.112 120.482 120.400 -0.050 0.000 2.117 216 D HA -0.062 4.578 4.640 -0.000 0.000 0.198 216 D C 2.788 179.037 176.300 -0.084 0.000 0.982 216 D CA 0.558 54.553 54.000 -0.008 0.000 0.828 216 D CB -0.537 40.371 40.800 0.180 0.000 0.967 216 D HN 0.183 nan 8.370 nan 0.000 0.464 217 V N 1.585 121.390 119.914 -0.183 0.000 2.282 217 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 217 V C 2.539 178.431 176.094 -0.337 0.000 1.057 217 V CA 1.997 64.118 62.300 -0.298 0.000 1.032 217 V CB -0.865 30.651 31.823 -0.512 0.000 0.645 217 V HN 0.202 nan 8.190 nan 0.000 0.447 218 A N -0.194 122.423 122.820 -0.339 0.000 1.877 218 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 218 A C 1.999 179.469 177.584 -0.190 0.000 1.186 218 A CA 2.124 53.982 52.037 -0.298 0.000 0.620 218 A CB -0.708 18.112 19.000 -0.300 0.000 0.822 218 A HN 0.547 nan 8.150 nan 0.000 0.443 219 D N -0.299 120.024 120.400 -0.130 0.000 2.123 219 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 219 D C 2.065 178.381 176.300 0.028 0.000 0.992 219 D CA 1.441 55.431 54.000 -0.017 0.000 0.833 219 D CB -0.517 40.295 40.800 0.020 0.000 0.954 219 D HN 0.203 nan 8.370 nan 0.000 0.455 220 V N 1.517 121.335 119.914 -0.160 0.000 2.287 220 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 220 V C 2.234 178.292 176.094 -0.059 0.000 1.053 220 V CA 1.461 63.562 62.300 -0.332 0.000 1.027 220 V CB -0.462 31.014 31.823 -0.578 0.000 0.646 220 V HN 0.245 nan 8.190 nan 0.000 0.447 221 N N 0.173 118.739 118.700 -0.223 0.000 2.036 221 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 221 N C 1.847 177.571 175.510 0.357 0.000 1.037 221 N CA 1.690 54.755 53.050 0.024 0.000 0.855 221 N CB -0.261 38.194 38.487 -0.053 0.000 1.033 221 N HN 0.377 nan 8.380 nan 0.000 0.423 222 L N -0.863 120.475 121.223 0.192 0.000 2.083 222 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 222 L C 2.336 179.373 176.870 0.278 0.000 1.083 222 L CA 0.992 55.968 54.840 0.227 0.000 0.752 222 L CB -0.577 41.540 42.059 0.097 0.000 0.899 222 L HN 0.350 nan 8.230 nan 0.000 0.433 223 W N 0.682 122.071 121.300 0.148 0.000 2.355 223 W HA -0.235 4.425 4.660 -0.000 0.000 0.309 223 W C 2.302 178.870 176.519 0.081 0.000 1.206 223 W CA 1.432 58.846 57.345 0.115 0.000 1.284 223 W CB -0.352 29.221 29.460 0.189 0.000 1.145 223 W HN -0.068 nan 8.180 nan 0.000 0.502 224 F N -0.191 120.009 119.950 0.417 0.000 2.186 224 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 224 F C 2.255 178.104 175.800 0.082 0.000 1.090 224 F CA 1.471 59.646 58.000 0.292 0.000 1.307 224 F CB -1.213 38.098 39.000 0.519 0.000 1.019 224 F HN -0.130 nan 8.300 nan 0.000 0.489 225 L N 0.609 122.022 121.223 0.317 0.000 2.012 225 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 225 L C 2.043 178.923 176.870 0.017 0.000 1.073 225 L CA 1.975 56.915 54.840 0.167 0.000 0.748 225 L CB -0.890 41.333 42.059 0.274 0.000 0.891 225 L HN 0.162 nan 8.230 nan 0.000 0.431 226 E N -0.827 119.332 120.200 -0.068 0.000 2.204 226 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 226 E C 1.626 178.043 176.600 -0.304 0.000 0.989 226 E CA 1.166 57.459 56.400 -0.178 0.000 0.824 226 E CB -0.131 29.442 29.700 -0.213 0.000 0.756 226 E HN 0.630 nan 8.360 nan 0.000 0.477 227 N N -0.782 117.628 118.700 -0.482 0.000 2.356 227 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 227 N C 1.123 176.462 175.510 -0.285 0.000 1.075 227 N CA 0.745 53.449 53.050 -0.577 0.000 0.889 227 N CB 1.321 39.048 38.487 -1.267 0.000 0.999 227 N HN 0.234 nan 8.380 nan 0.000 0.464 228 G N 1.226 109.944 108.800 -0.138 0.000 2.184 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G C 0.262 175.201 174.900 0.066 0.000 0.975 228 G CA 0.426 45.517 45.100 -0.013 0.000 0.642 228 G HN 0.171 nan 8.290 nan 0.000 0.536 229 V N 0.991 120.961 119.914 0.094 0.000 2.740 229 V HA 0.497 4.617 4.120 -0.000 0.000 0.303 229 V C 0.981 177.295 176.094 0.366 0.000 1.054 229 V CA 0.541 62.975 62.300 0.225 0.000 1.106 229 V CB 1.488 33.457 31.823 0.243 0.000 0.957 229 V HN 0.356 nan 8.190 nan 0.000 0.486 230 S N 1.569 117.460 115.700 0.318 0.000 2.681 230 S HA 0.937 5.407 4.470 -0.000 0.000 0.299 230 S C 0.347 175.150 174.600 0.338 0.000 1.113 230 S CA 0.259 58.620 58.200 0.268 0.000 1.013 230 S CB 1.706 64.989 63.200 0.137 0.000 1.076 230 S HN 1.526 nan 8.310 nan 0.000 0.534 231 G N 0.443 109.314 108.800 0.119 0.000 2.359 231 G HA2 0.146 4.106 3.960 -0.000 0.000 0.303 231 G HA3 0.146 4.106 3.960 -0.000 0.000 0.303 231 G C -1.903 172.681 174.900 -0.527 0.000 1.293 231 G CA -1.020 43.931 45.100 -0.249 0.000 0.964 231 G HN 0.641 nan 8.290 nan 0.000 0.531 232 I N 0.434 120.519 120.570 -0.808 0.000 2.389 232 I HA 0.593 4.763 4.170 -0.000 0.000 0.288 232 I C -0.943 174.697 176.117 -0.794 0.000 0.999 232 I CA -0.512 60.411 61.300 -0.628 0.000 1.129 232 I CB 1.301 39.101 38.000 -0.334 0.000 1.288 232 I HN 0.311 nan 8.210 nan 0.000 0.444 233 F N 3.994 123.836 119.950 -0.180 0.000 2.547 233 F HA 0.403 4.929 4.527 -0.000 0.000 0.316 233 F C 0.381 176.231 175.800 0.084 0.000 1.121 233 F CA -1.058 56.937 58.000 -0.010 0.000 0.911 233 F CB 1.130 40.134 39.000 0.007 0.000 1.179 233 F HN 0.350 nan 8.300 nan 0.000 0.443 234 N N 2.858 121.773 118.700 0.357 0.000 2.407 234 N HA 0.130 4.870 4.740 -0.000 0.000 0.250 234 N C -0.860 174.844 175.510 0.323 0.000 1.236 234 N CA 0.287 53.597 53.050 0.434 0.000 0.879 234 N CB 0.873 39.597 38.487 0.395 0.000 1.088 234 N HN 0.639 nan 8.380 nan 0.000 0.450 235 L N 1.533 122.971 121.223 0.360 0.000 2.442 235 L HA 0.582 4.922 4.340 -0.000 0.000 0.261 235 L C -0.040 176.859 176.870 0.048 0.000 1.000 235 L CA -0.287 54.655 54.840 0.170 0.000 0.882 235 L CB 0.551 42.764 42.059 0.257 0.000 1.207 235 L HN 0.652 nan 8.230 nan 0.000 0.443 236 G N 0.110 108.655 108.800 -0.426 0.000 2.606 236 G HA2 0.269 4.229 3.960 -0.000 0.000 0.300 236 G HA3 0.269 4.229 3.960 -0.000 0.000 0.300 236 G C 0.469 174.754 174.900 -1.024 0.000 1.360 236 G CA 0.348 45.068 45.100 -0.634 0.000 0.783 236 G HN 0.405 nan 8.290 nan 0.000 0.484 237 T N -3.131 110.975 114.554 -0.746 0.000 2.995 237 T HA 0.321 4.671 4.350 -0.000 0.000 0.269 237 T C 2.021 176.468 174.700 -0.421 0.000 1.091 237 T CA 1.673 63.409 62.100 -0.606 0.000 1.128 237 T CB -0.146 68.608 68.868 -0.189 0.000 0.891 237 T HN 2.557 nan 8.240 nan 0.000 0.492 238 G N 1.361 109.884 108.800 -0.462 0.000 2.217 238 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 238 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 238 G C 0.189 174.946 174.900 -0.238 0.000 0.990 238 G CA -0.051 44.855 45.100 -0.322 0.000 0.627 238 G HN 0.717 nan 8.290 nan 0.000 0.522 239 R N 0.700 121.072 120.500 -0.214 0.000 2.338 239 R HA 0.694 5.034 4.340 -0.000 0.000 0.317 239 R C 0.273 176.454 176.300 -0.198 0.000 0.968 239 R CA 0.122 56.137 56.100 -0.142 0.000 0.849 239 R CB 1.729 31.993 30.300 -0.060 0.000 1.128 239 R HN 0.471 nan 8.270 nan 0.000 0.448 240 A N 3.206 125.902 122.820 -0.207 0.000 2.328 240 A HA 0.308 4.628 4.320 -0.000 0.000 0.284 240 A C -0.413 177.112 177.584 -0.098 0.000 1.160 240 A CA -0.359 51.503 52.037 -0.293 0.000 0.818 240 A CB 0.503 19.198 19.000 -0.510 0.000 1.087 240 A HN 0.733 nan 8.150 nan 0.000 0.504 241 E N 1.147 121.323 120.200 -0.040 0.000 2.288 241 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 241 E C -0.484 176.209 176.600 0.156 0.000 0.885 241 E CA -0.747 55.705 56.400 0.086 0.000 0.767 241 E CB 2.018 31.785 29.700 0.113 0.000 1.220 241 E HN 0.754 nan 8.360 nan 0.000 0.427 242 S N 0.679 116.475 115.700 0.160 0.000 2.593 242 S HA 0.145 4.615 4.470 -0.000 0.000 0.269 242 S C 0.748 175.472 174.600 0.207 0.000 1.334 242 S CA -0.447 57.897 58.200 0.240 0.000 1.015 242 S CB 0.268 63.610 63.200 0.237 0.000 0.912 242 S HN 0.486 nan 8.310 nan 0.000 0.541 243 F N 0.975 121.102 119.950 0.295 0.000 2.161 243 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 243 F C 2.838 178.661 175.800 0.038 0.000 1.089 243 F CA 1.734 59.834 58.000 0.167 0.000 1.282 243 F CB -0.677 38.472 39.000 0.247 0.000 1.010 243 F HN 0.601 nan 8.300 nan 0.000 0.485 244 Q N 0.913 120.873 119.800 0.267 0.000 2.112 244 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 244 Q C 2.196 178.229 176.000 0.055 0.000 0.987 244 Q CA 2.079 57.971 55.803 0.148 0.000 0.858 244 Q CB -0.718 28.116 28.738 0.161 0.000 0.905 244 Q HN 0.357 nan 8.270 nan 0.000 0.420 245 A N -0.693 122.144 122.820 0.029 0.000 1.877 245 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 245 A C 2.323 179.839 177.584 -0.113 0.000 1.186 245 A CA 1.779 53.798 52.037 -0.030 0.000 0.620 245 A CB -0.994 17.991 19.000 -0.024 0.000 0.822 245 A HN 0.267 nan 8.150 nan 0.000 0.443 246 V N -0.004 119.766 119.914 -0.239 0.000 2.252 246 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 246 V C 3.090 179.078 176.094 -0.177 0.000 1.056 246 V CA 2.190 64.278 62.300 -0.354 0.000 1.022 246 V CB -1.421 30.015 31.823 -0.645 0.000 0.641 246 V HN 0.647 nan 8.190 nan 0.000 0.445 247 A N -0.110 122.650 122.820 -0.100 0.000 1.892 247 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 247 A C 2.012 179.575 177.584 -0.036 0.000 1.188 247 A CA 2.267 54.270 52.037 -0.056 0.000 0.631 247 A CB -0.790 18.193 19.000 -0.029 0.000 0.822 247 A HN 0.578 nan 8.150 nan 0.000 0.447 248 D N 0.003 120.389 120.400 -0.023 0.000 2.106 248 D HA -0.141 4.499 4.640 -0.000 0.000 0.191 248 D C 2.277 178.580 176.300 0.005 0.000 0.997 248 D CA 1.815 55.813 54.000 -0.003 0.000 0.834 248 D CB -0.602 40.200 40.800 0.003 0.000 0.956 248 D HN 0.444 nan 8.370 nan 0.000 0.448 249 A N 0.340 123.151 122.820 -0.014 0.000 1.940 249 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 249 A C 2.395 180.009 177.584 0.051 0.000 1.176 249 A CA 2.281 54.323 52.037 0.008 0.000 0.631 249 A CB -0.847 18.136 19.000 -0.028 0.000 0.814 249 A HN 0.251 nan 8.150 nan 0.000 0.446 250 T N 0.607 115.177 114.554 0.026 0.000 2.732 250 T HA -0.039 4.310 4.350 -0.000 0.000 0.261 250 T C 1.834 176.634 174.700 0.168 0.000 1.040 250 T CA 1.365 63.514 62.100 0.081 0.000 1.145 250 T CB -0.409 68.453 68.868 -0.011 0.000 0.866 250 T HN 0.363 nan 8.240 nan 0.000 0.427 251 L N 1.027 122.294 121.223 0.074 0.000 2.079 251 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 251 L C 3.095 180.029 176.870 0.107 0.000 1.081 251 L CA 1.307 56.191 54.840 0.074 0.000 0.752 251 L CB -0.996 41.072 42.059 0.015 0.000 0.896 251 L HN 0.264 nan 8.230 nan 0.000 0.433 252 A N -0.282 122.593 122.820 0.092 0.000 1.877 252 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 252 A C 2.218 179.854 177.584 0.087 0.000 1.186 252 A CA 1.639 53.719 52.037 0.072 0.000 0.620 252 A CB -0.897 18.139 19.000 0.060 0.000 0.822 252 A HN 0.454 nan 8.150 nan 0.000 0.443 253 Y N -0.009 120.302 120.300 0.018 0.000 2.114 253 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 253 Y C 2.479 178.331 175.900 -0.080 0.000 1.143 253 Y CA 2.291 60.370 58.100 -0.036 0.000 1.135 253 Y CB -0.334 38.094 38.460 -0.053 0.000 0.980 253 Y HN 0.490 nan 8.280 nan 0.000 0.499 254 H N 0.674 119.822 119.070 0.129 0.000 2.559 254 H HA -0.035 4.521 4.556 -0.000 0.000 0.273 254 H C 0.479 175.779 175.328 -0.046 0.000 1.000 254 H CA 1.177 57.245 56.048 0.034 0.000 1.195 254 H CB 0.235 30.032 29.762 0.058 0.000 1.368 254 H HN 0.221 nan 8.280 nan 0.000 0.592 255 K N 0.158 120.581 120.400 0.039 0.000 3.130 255 K HA -0.217 4.103 4.320 -0.000 0.000 0.282 255 K C 0.199 176.809 176.600 0.017 0.000 1.145 255 K CA 1.142 57.427 56.287 -0.003 0.000 0.831 255 K CB -1.728 30.739 32.500 -0.054 0.000 1.226 255 K HN 0.685 nan 8.250 nan 0.000 0.478 256 K N -2.935 117.492 120.400 0.045 0.000 2.617 256 K HA 0.653 4.973 4.320 -0.000 0.000 0.293 256 K C -0.097 176.505 176.600 0.003 0.000 1.034 256 K CA -0.630 55.669 56.287 0.020 0.000 0.884 256 K CB 1.476 33.986 32.500 0.017 0.000 1.541 256 K HN 0.414 nan 8.250 nan 0.000 0.409 257 G N 0.016 108.806 108.800 -0.017 0.000 2.675 257 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.686 257 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.686 257 G C -1.595 173.282 174.900 -0.037 0.000 1.215 257 G CA -0.244 44.831 45.100 -0.040 0.000 0.777 257 G HN 0.778 nan 8.290 nan 0.000 0.638 258 Q N 0.120 119.891 119.800 -0.048 0.000 2.289 258 Q HA 0.532 4.872 4.340 -0.000 0.000 0.270 258 Q C 0.210 176.164 176.000 -0.078 0.000 1.038 258 Q CA -1.202 54.574 55.803 -0.046 0.000 0.812 258 Q CB 1.291 30.014 28.738 -0.024 0.000 1.300 258 Q HN 0.683 nan 8.270 nan 0.000 0.427 259 I N 3.138 123.645 120.570 -0.104 0.000 2.752 259 I HA -0.051 4.119 4.170 -0.000 0.000 0.289 259 I C 0.381 176.349 176.117 -0.249 0.000 1.197 259 I CA 1.066 62.240 61.300 -0.210 0.000 1.432 259 I CB 0.285 38.122 38.000 -0.272 0.000 1.359 259 I HN 0.734 nan 8.210 nan 0.000 0.571 260 E N 6.647 126.682 120.200 -0.276 0.000 2.183 260 E HA 0.331 4.681 4.350 -0.000 0.000 0.271 260 E C -1.661 174.758 176.600 -0.302 0.000 0.919 260 E CA -0.630 55.650 56.400 -0.200 0.000 0.781 260 E CB 1.255 30.904 29.700 -0.084 0.000 1.140 260 E HN 0.372 nan 8.360 nan 0.000 0.402 261 Y N 4.292 124.609 120.300 0.028 0.000 2.367 261 Y HA 0.277 4.827 4.550 -0.000 0.000 0.342 261 Y C 0.370 176.301 175.900 0.051 0.000 0.979 261 Y CA -0.763 57.366 58.100 0.049 0.000 1.161 261 Y CB 0.693 39.179 38.460 0.044 0.000 1.155 261 Y HN 0.418 nan 8.280 nan 0.000 0.503 262 I N 1.915 122.605 120.570 0.199 0.000 2.664 262 I HA 0.655 4.825 4.170 -0.000 0.000 0.308 262 I C -2.705 173.484 176.117 0.121 0.000 0.984 262 I CA -2.921 58.458 61.300 0.130 0.000 1.213 262 I CB 1.334 39.392 38.000 0.097 0.000 1.379 262 I HN 0.266 nan 8.210 nan 0.000 0.501 263 P HA 0.009 nan 4.420 nan 0.000 0.266 263 P C -0.830 176.407 177.300 -0.104 0.000 1.195 263 P CA 0.180 63.287 63.100 0.011 0.000 0.768 263 P CB 0.172 31.866 31.700 -0.010 0.000 0.838 264 F N 5.138 124.955 119.950 -0.220 0.000 2.541 264 F HA 0.187 4.714 4.527 -0.000 0.000 0.378 264 F C -1.728 173.818 175.800 -0.424 0.000 1.068 264 F CA -1.861 55.870 58.000 -0.449 0.000 1.199 264 F CB -0.044 38.797 39.000 -0.265 0.000 1.091 264 F HN 0.254 nan 8.300 nan 0.000 0.555 265 P HA 0.030 nan 4.420 nan 0.000 0.267 265 P C 0.152 177.331 177.300 -0.202 0.000 1.205 265 P CA 0.013 62.822 63.100 -0.487 0.000 0.765 265 P CB 0.721 32.076 31.700 -0.575 0.000 0.828 266 D N 3.253 123.612 120.400 -0.068 0.000 2.133 266 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 266 D C 1.651 177.968 176.300 0.030 0.000 1.001 266 D CA 1.575 55.581 54.000 0.011 0.000 0.844 266 D CB -0.118 40.679 40.800 -0.005 0.000 0.944 266 D HN 0.571 nan 8.370 nan 0.000 0.447 267 K N 0.706 121.109 120.400 0.005 0.000 2.442 267 K HA -0.106 4.214 4.320 -0.000 0.000 0.198 267 K C 1.717 178.398 176.600 0.135 0.000 1.044 267 K CA 0.849 57.174 56.287 0.062 0.000 0.948 267 K CB -0.133 32.415 32.500 0.079 0.000 0.762 267 K HN 0.237 nan 8.250 nan 0.000 0.472 268 L N 0.759 122.041 121.223 0.099 0.000 2.638 268 L HA 0.166 4.506 4.340 -0.000 0.000 0.232 268 L C 0.214 177.315 176.870 0.386 0.000 1.099 268 L CA -0.379 54.588 54.840 0.212 0.000 0.883 268 L CB 0.238 42.304 42.059 0.012 0.000 1.136 268 L HN 0.001 nan 8.230 nan 0.000 0.492 269 K N 1.315 121.925 120.400 0.350 0.000 2.472 269 K HA 0.166 4.486 4.320 -0.000 0.000 0.280 269 K C 1.143 177.843 176.600 0.167 0.000 1.028 269 K CA 0.829 57.259 56.287 0.238 0.000 1.045 269 K CB 0.410 32.981 32.500 0.119 0.000 0.902 269 K HN 0.258 nan 8.250 nan 0.000 0.478 270 G N 2.894 111.781 108.800 0.145 0.000 2.205 270 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.261 270 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.261 270 G C 0.714 175.731 174.900 0.195 0.000 0.980 270 G CA -0.058 45.122 45.100 0.132 0.000 0.632 270 G HN 0.586 nan 8.290 nan 0.000 0.533 271 R N -0.962 119.704 120.500 0.278 0.000 2.437 271 R HA 0.293 4.633 4.340 -0.000 0.000 0.257 271 R C 0.003 176.512 176.300 0.349 0.000 0.927 271 R CA -0.336 55.960 56.100 0.328 0.000 1.078 271 R CB 0.216 30.764 30.300 0.413 0.000 1.161 271 R HN 0.453 nan 8.270 nan 0.000 0.529 272 Y N 1.971 122.390 120.300 0.198 0.000 2.330 272 Y HA 0.258 4.808 4.550 -0.000 0.000 0.336 272 Y C -0.165 175.810 175.900 0.125 0.000 1.036 272 Y CA -0.907 57.306 58.100 0.188 0.000 1.125 272 Y CB 1.196 39.834 38.460 0.296 0.000 1.194 272 Y HN -0.083 nan 8.280 nan 0.000 0.469 273 Q N 4.515 124.061 119.800 -0.423 0.000 2.314 273 Q HA 0.430 4.770 4.340 -0.000 0.000 0.257 273 Q C 0.299 175.965 176.000 -0.557 0.000 0.975 273 Q CA 0.041 55.659 55.803 -0.308 0.000 0.933 273 Q CB 1.439 30.105 28.738 -0.120 0.000 1.195 273 Q HN 0.910 nan 8.270 nan 0.000 0.426 274 A N 3.744 126.486 122.820 -0.130 0.000 2.132 274 A HA 0.119 4.439 4.320 -0.000 0.000 0.213 274 A C -0.014 177.789 177.584 0.366 0.000 1.154 274 A CA 0.601 52.685 52.037 0.078 0.000 0.753 274 A CB 0.407 19.611 19.000 0.340 0.000 0.826 274 A HN 0.655 nan 8.150 nan 0.000 0.469 275 F N -0.043 119.984 119.950 0.129 0.000 2.604 275 F HA 0.484 5.011 4.527 -0.000 0.000 0.316 275 F C -0.610 175.239 175.800 0.082 0.000 1.136 275 F CA -0.025 58.059 58.000 0.140 0.000 0.989 275 F CB 1.709 40.830 39.000 0.202 0.000 1.258 275 F HN 0.009 nan 8.300 nan 0.000 0.451 276 T N 2.677 116.817 114.554 -0.689 0.000 2.933 276 T HA 0.577 4.926 4.350 -0.000 0.000 0.305 276 T C -1.517 172.435 174.700 -1.247 0.000 1.092 276 T CA -0.688 60.856 62.100 -0.927 0.000 1.008 276 T CB 1.964 70.620 68.868 -0.353 0.000 1.102 276 T HN 0.851 nan 8.240 nan 0.000 0.469 277 Q N 1.917 120.874 119.800 -1.406 0.000 2.296 277 Q HA 0.594 4.934 4.340 -0.000 0.000 0.254 277 Q C -1.167 174.329 176.000 -0.840 0.000 0.936 277 Q CA -0.841 54.416 55.803 -0.911 0.000 0.834 277 Q CB 1.779 30.198 28.738 -0.532 0.000 1.340 277 Q HN 1.178 nan 8.270 nan 0.000 0.428 278 A N 3.359 125.515 122.820 -1.107 0.000 2.492 278 A HA 0.139 4.459 4.320 -0.000 0.000 0.254 278 A C -0.218 177.120 177.584 -0.410 0.000 1.091 278 A CA 0.084 51.497 52.037 -1.039 0.000 0.768 278 A CB 0.329 18.449 19.000 -1.468 0.000 1.028 278 A HN 0.744 nan 8.150 nan 0.000 0.498 279 D N 2.911 123.217 120.400 -0.158 0.000 2.339 279 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 279 D C 0.359 176.652 176.300 -0.012 0.000 1.183 279 D CA -0.079 53.887 54.000 -0.056 0.000 0.859 279 D CB 0.654 41.450 40.800 -0.007 0.000 1.067 279 D HN 0.485 nan 8.370 nan 0.000 0.484 280 L N 3.375 124.587 121.223 -0.019 0.000 2.653 280 L HA 0.038 4.378 4.340 -0.000 0.000 0.231 280 L C 1.996 178.928 176.870 0.103 0.000 1.153 280 L CA -0.116 54.750 54.840 0.043 0.000 0.933 280 L CB -0.059 42.011 42.059 0.019 0.000 1.175 280 L HN 0.335 nan 8.230 nan 0.000 0.473 281 T N -0.143 114.465 114.554 0.091 0.000 2.622 281 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 281 T C 1.733 176.529 174.700 0.160 0.000 1.047 281 T CA 1.686 63.847 62.100 0.103 0.000 1.159 281 T CB -0.129 68.787 68.868 0.080 0.000 0.863 281 T HN 0.370 nan 8.240 nan 0.000 0.422 282 N N 1.231 120.059 118.700 0.213 0.000 2.084 282 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 282 N C 1.845 177.631 175.510 0.459 0.000 1.030 282 N CA 0.741 53.994 53.050 0.338 0.000 0.849 282 N CB -0.732 37.954 38.487 0.333 0.000 1.012 282 N HN 0.193 nan 8.380 nan 0.000 0.423 283 L N 1.959 123.439 121.223 0.429 0.000 1.990 283 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 283 L C 2.148 179.114 176.870 0.159 0.000 1.072 283 L CA 1.745 56.757 54.840 0.288 0.000 0.755 283 L CB -0.376 41.845 42.059 0.271 0.000 0.889 283 L HN 0.007 nan 8.230 nan 0.000 0.432 284 R N 0.016 120.605 120.500 0.148 0.000 2.081 284 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 284 R C 2.244 178.583 176.300 0.066 0.000 1.131 284 R CA 1.386 57.531 56.100 0.075 0.000 0.960 284 R CB -1.619 28.720 30.300 0.065 0.000 0.856 284 R HN 0.540 nan 8.270 nan 0.000 0.436 285 A N 1.245 124.137 122.820 0.120 0.000 1.972 285 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 285 A C 2.290 179.960 177.584 0.144 0.000 1.169 285 A CA 1.670 53.784 52.037 0.128 0.000 0.635 285 A CB -0.490 18.603 19.000 0.156 0.000 0.810 285 A HN 0.332 nan 8.150 nan 0.000 0.446 286 A N -2.021 120.898 122.820 0.165 0.000 2.121 286 A HA 0.333 4.653 4.320 -0.000 0.000 0.218 286 A C 1.946 179.604 177.584 0.125 0.000 1.154 286 A CA 1.680 53.805 52.037 0.146 0.000 0.679 286 A CB -0.700 18.311 19.000 0.017 0.000 0.795 286 A HN 1.823 nan 8.150 nan 0.000 0.458 287 G N -3.264 105.556 108.800 0.033 0.000 2.211 287 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.201 287 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.201 287 G C 0.073 174.762 174.900 -0.351 0.000 0.997 287 G CA 0.066 45.178 45.100 0.019 0.000 0.652 287 G HN 0.661 nan 8.290 nan 0.000 0.500 288 Y N 3.061 122.849 120.300 -0.853 0.000 2.531 288 Y HA 0.442 4.992 4.550 -0.000 0.000 0.347 288 Y C 1.044 176.611 175.900 -0.554 0.000 1.024 288 Y CA 0.311 57.693 58.100 -1.198 0.000 1.306 288 Y CB 0.883 38.654 38.460 -1.148 0.000 1.149 288 Y HN 0.218 nan 8.280 nan 0.000 0.527 289 D N 2.996 122.848 120.400 -0.914 0.000 2.500 289 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 289 D C -0.345 175.617 176.300 -0.564 0.000 1.159 289 D CA -0.161 53.532 54.000 -0.511 0.000 0.828 289 D CB 0.015 40.626 40.800 -0.314 0.000 1.039 289 D HN 0.373 nan 8.370 nan 0.000 0.512 290 K N 1.857 121.662 120.400 -0.992 0.000 2.258 290 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 290 K C -2.167 174.110 176.600 -0.538 0.000 1.007 290 K CA -1.239 54.609 56.287 -0.731 0.000 0.941 290 K CB 0.492 32.486 32.500 -0.843 0.000 0.966 290 K HN 0.124 nan 8.250 nan 0.000 0.480 291 P HA 0.192 nan 4.420 nan 0.000 0.278 291 P C -1.006 176.083 177.300 -0.353 0.000 1.258 291 P CA -0.283 62.680 63.100 -0.227 0.000 0.811 291 P CB 0.529 32.160 31.700 -0.116 0.000 1.063 292 F N -0.285 119.662 119.950 -0.005 0.000 2.480 292 F HA 0.373 4.900 4.527 -0.000 0.000 0.329 292 F C 1.190 176.991 175.800 0.001 0.000 1.091 292 F CA -0.821 57.184 58.000 0.009 0.000 0.972 292 F CB 1.521 40.527 39.000 0.009 0.000 1.150 292 F HN -0.004 nan 8.300 nan 0.000 0.467 293 K N 1.709 122.215 120.400 0.177 0.000 2.451 293 K HA 0.177 4.496 4.320 -0.000 0.000 0.280 293 K C 0.387 177.071 176.600 0.140 0.000 1.020 293 K CA -0.211 56.130 56.287 0.091 0.000 1.008 293 K CB 0.404 32.895 32.500 -0.014 0.000 0.917 293 K HN 0.762 nan 8.250 nan 0.000 0.478 294 T N -1.199 113.411 114.554 0.094 0.000 2.766 294 T HA 0.014 4.364 4.350 -0.000 0.000 0.295 294 T C 1.575 176.346 174.700 0.119 0.000 1.024 294 T CA -0.917 61.240 62.100 0.094 0.000 1.018 294 T CB 0.810 69.710 68.868 0.053 0.000 1.002 294 T HN 0.213 nan 8.240 nan 0.000 0.532 295 V N 1.901 121.872 119.914 0.096 0.000 2.282 295 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 295 V C 3.101 179.203 176.094 0.013 0.000 1.057 295 V CA 2.521 64.840 62.300 0.032 0.000 1.032 295 V CB -1.717 30.051 31.823 -0.091 0.000 0.645 295 V HN 1.101 nan 8.190 nan 0.000 0.447 296 A N -0.430 122.396 122.820 0.010 0.000 1.873 296 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 296 A C 2.134 179.730 177.584 0.020 0.000 1.193 296 A CA 2.358 54.401 52.037 0.011 0.000 0.629 296 A CB -0.580 18.427 19.000 0.013 0.000 0.826 296 A HN 0.665 nan 8.150 nan 0.000 0.447 297 E N -0.929 119.280 120.200 0.016 0.000 2.017 297 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 297 E C 2.262 178.828 176.600 -0.055 0.000 0.997 297 E CA 0.860 57.248 56.400 -0.019 0.000 0.804 297 E CB -0.507 29.172 29.700 -0.035 0.000 0.757 297 E HN 0.577 nan 8.360 nan 0.000 0.448 298 G N 0.915 109.700 108.800 -0.024 0.000 2.459 298 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 298 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 298 G C 1.772 176.796 174.900 0.207 0.000 1.183 298 G CA 1.057 46.114 45.100 -0.071 0.000 0.776 298 G HN 0.132 nan 8.290 nan 0.000 0.552 299 V N 1.795 121.876 119.914 0.278 0.000 2.295 299 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 299 V C 3.352 179.519 176.094 0.122 0.000 1.049 299 V CA 2.547 64.984 62.300 0.228 0.000 1.024 299 V CB -1.091 30.727 31.823 -0.009 0.000 0.648 299 V HN 0.653 nan 8.190 nan 0.000 0.447 300 T N -1.416 113.171 114.554 0.055 0.000 2.746 300 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 300 T C 1.758 176.456 174.700 -0.003 0.000 1.039 300 T CA 1.654 63.769 62.100 0.023 0.000 1.142 300 T CB -0.378 68.544 68.868 0.091 0.000 0.866 300 T HN 0.614 nan 8.240 nan 0.000 0.444 301 E N -0.168 120.036 120.200 0.008 0.000 2.058 301 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 301 E C 2.071 178.770 176.600 0.163 0.000 0.997 301 E CA 1.033 57.440 56.400 0.012 0.000 0.801 301 E CB -0.290 29.312 29.700 -0.164 0.000 0.746 301 E HN 0.538 nan 8.360 nan 0.000 0.450 302 Y N 0.922 121.274 120.300 0.086 0.000 2.128 302 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 302 Y C 2.143 178.107 175.900 0.107 0.000 1.154 302 Y CA 1.454 59.691 58.100 0.227 0.000 1.149 302 Y CB -0.387 38.284 38.460 0.351 0.000 0.976 302 Y HN 0.110 nan 8.280 nan 0.000 0.505 303 M N -0.262 119.257 119.600 -0.135 0.000 2.108 303 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 303 M C 2.471 178.357 176.300 -0.690 0.000 1.066 303 M CA 1.655 56.578 55.300 -0.628 0.000 1.107 303 M CB -1.807 30.133 32.600 -1.100 0.000 1.356 303 M HN 0.365 nan 8.290 nan 0.000 0.406 304 A N -1.085 121.478 122.820 -0.429 0.000 1.877 304 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 304 A C 2.073 179.702 177.584 0.075 0.000 1.186 304 A CA 1.622 53.631 52.037 -0.047 0.000 0.620 304 A CB -1.367 17.702 19.000 0.116 0.000 0.822 304 A HN 0.689 nan 8.150 nan 0.000 0.443 305 W N 0.485 121.786 121.300 0.001 0.000 2.363 305 W HA -0.081 4.579 4.660 -0.000 0.000 0.296 305 W C 1.494 178.035 176.519 0.036 0.000 1.212 305 W CA 1.600 58.985 57.345 0.067 0.000 1.260 305 W CB -0.162 29.399 29.460 0.168 0.000 1.131 305 W HN 0.239 nan 8.180 nan 0.000 0.530 306 L N 0.847 122.143 121.223 0.121 0.000 2.465 306 L HA -0.039 4.301 4.340 -0.000 0.000 0.224 306 L C 0.448 177.205 176.870 -0.187 0.000 1.145 306 L CA 0.613 55.398 54.840 -0.091 0.000 0.834 306 L CB -0.756 41.226 42.059 -0.127 0.000 0.944 306 L HN 0.003 nan 8.230 nan 0.000 0.451 307 N N 0.000 118.610 118.700 -0.151 0.000 1.763 307 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 307 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 307 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667